From 1f0b959ebbf087ede39c24bea531616026351d24 Mon Sep 17 00:00:00 2001 From: "t.ostasevicius" Date: Wed, 15 Jan 2014 15:01:41 +0000 Subject: [PATCH 01/80] Created new branch EELS for simulations of EELS spectra (issue 155) From 9bae8c95f94b850d62dcc1e17ec244da8f4f6874 Mon Sep 17 00:00:00 2001 From: "t.ostasevicius" Date: Thu, 16 Jan 2014 17:47:27 +0000 Subject: [PATCH 02/80] Added electron beam B_ELECTRON with required subroutines and constants (some of them might not be accurate enough) --- src/GenerateB.c | 56 ++++++++++++++++++++++++++++++-- src/cmplx.h | 84 ++++++++++++++++++++++++++++++++++++++++++++++- src/const.h | 86 +++++++++++++++++++++++++++++++++++++++++++++++++ src/param.c | 3 ++ 4 files changed, 225 insertions(+), 4 deletions(-) diff --git a/src/GenerateB.c b/src/GenerateB.c index daae0fd7..014af4a1 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -69,6 +69,7 @@ static double s,s2; // beam confinement factor and its square static double scale_x,scale_z; // multipliers for scaling coordinates static doublecomplex ki,kt; // abs of normal components of k_inc/k0, and ktran/k0 static doublecomplex ktVec[3]; // k_tran/k0 +static double el_energy; // electron beam energy (in keV) /* TO ADD NEW BEAM * Add here all internal variables (beam parameters), which you initialize in InitBeam() and use in GenerateB() * afterwards. If you need local, intermediate variables, put them into the beginning of the corresponding function. @@ -188,6 +189,19 @@ void InitBeam(void) } // we do not define beam_asym here, because beam_center is not defined anyway return; + case B_ELECTRON: + if (surface) PrintError("Currently, electron incident beam is not supported for '-surf'"); + // initialize parameters + el_energy=beam_pars[0]; + TestPositive(el_energy,"Electron energy"); + vCopy(beam_pars+1,beam_center_0); + beam_asym=(beam_center_0[0]!=0 || beam_center_0[1]!=0 || beam_center_0[2]!=0); + if (beam_asym) { // if necessary break the symmetry of the problem + if (beam_center_0[0]!=0) symX=symR=false; + if (beam_center_0[1]!=0) symY=symR=false; + if (beam_center_0[2]!=0) symZ=false; + } + strcat(beam_descr, "Electron beam\n"); } LogError(ONE_POS,"Unknown type of incident beam (%d)",(int)beamtype); /* TO ADD NEW BEAM @@ -222,13 +236,14 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light size_t i,j; doublecomplex psi0,Q,Q2; doublecomplex v1[3],v2[3],v3[3],gt[6]; - double ro2,ro4; + double ro2,ro4,ro; double x,y,z,x2_s,xy_s; - doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp; + doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp,eps_ambient; const double *ex; // coordinate axis of the beam reference frame - double ey[3]; + double ey[3],tv1[3],tv2[3],tv3[3]; double r1[3]; const char *fname; + eps_ambient = 1.0; // hard-coded vacuum ambient permittivity (permeability?) /* TO ADD NEW BEAM * Add here all intermediate variables, which are used only inside this function. You may as well use 't1'-'t8' * variables defined above. @@ -420,6 +435,41 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light else fname=beam_fnameX; // which==INCPOL_X ReadField(fname,b); return; + case B_ELECTRON: + /* Calculations based on Garcia de Abajo paper + * "Optical Excitations in electron microscopy", Rev. Mod. Phys. v. 82 p. 213 equations (4) and (5) + */ + t1 = el_energy * keV * i_c0 * i_c0 * i_electron_mass + 1; + t1 *= t1; + t2 = 1.0 - 1.0/t1; + t1 = c0 * cSqrtCut(1-t2); // electron velocity in m/s + t2 = cSqrtCut(1 - t1*t1*i_c0*i_c0*eps_ambient); + t2 = 1.0 / t2; /* gamma, Lorentz contraction factor !! actually need velocity of light + * in material, i.e epsilon/c_0^2 instead of ic_0^2 + */ + t3 = c0 / WaveNum; // omega + t4 = 2*electron_charge * t3 / (t1*t1 * t2*eps_ambient); // prefactor for E(r, omega) + for (i=0;i 'close' #define G_BOUND_MEDIAN 1 // k*R < GB_MEDIAN => 'median' +// Constants for modified Bessel function calculations (probably not high enough precission though!!! ) +// For Bessel function I0: +#define BESI0_P1 1.0 +#define BESI0_P2 3.5156229 +#define BESI0_P3 3.0899424 +#define BESI0_P4 1.2067492 +#define BESI0_P5 0.2659732 +#define BESI0_P6 0.0360768 +#define BESI0_P7 0.0045813 + +#define BESI0_Q1 0.39894228 +#define BESI0_Q2 0.01328592 +#define BESI0_Q3 0.00225319 +#define BESI0_Q4 -0.00157565 +#define BESI0_Q5 0.00916281 +#define BESI0_Q6 -0.02057706 +#define BESI0_Q7 0.02635537 +#define BESI0_Q8 -0.01647633 +#define BESI0_Q9 0.00392377 + +// For Bessel function I1: +#define BESI1_P1 0.5 +#define BESI1_P2 0.87890594 +#define BESI1_P3 0.51498869 +#define BESI1_P4 0.15084934 +#define BESI1_P5 0.02658733 +#define BESI1_P6 0.00301532 +#define BESI1_P7 0.00032411 + +#define BESI1_Q1 0.39894228 +#define BESI1_Q2 -0.03988024 +#define BESI1_Q3 -0.00362018 +#define BESI1_Q4 0.00163801 +#define BESI1_Q5 -0.01031555 +#define BESI1_Q6 0.02282967 +#define BESI1_Q7 -0.02895312 +#define BESI1_Q8 0.01787654 +#define BESI1_Q9 -0.00420059 + +// For Bessel function K0: +#define BESK0_P1 -0.57721566 +#define BESK0_P2 0.42278420 +#define BESK0_P3 0.23069756 +#define BESK0_P4 0.03488590 +#define BESK0_P5 0.00262698 +#define BESK0_P6 0.00010750 +#define BESK0_P7 0.0000074 +//might need another 0 in front! ^^ +#define BESK0_Q1 1.25331414 +#define BESK0_Q2 -0.07832358 +#define BESK0_Q3 0.02189568 +#define BESK0_Q4 -0.01062446 +#define BESK0_Q5 0.00587872 +#define BESK0_Q6 -0.00251540 +#define BESK0_Q7 0.00053208 + +// For Bessel function K1: +#define BESK1_P1 1.0 +#define BESK1_P2 0.15443144 +#define BESK1_P3 -0.67278579 +#define BESK1_P4 -0.18156897 +#define BESK1_P5 -0.01919402 +#define BESK1_P6 -0.00110404 +#define BESK1_P7 -0.00004686 + +#define BESK1_Q1 1.25331414 +#define BESK1_Q2 0.23498619 +#define BESK1_Q3 -0.03655620 +#define BESK1_Q4 0.01504268 +#define BESK1_Q5 -0.00780353 +#define BESK1_Q6 0.00325614 +#define BESK1_Q7 -0.00068245 + +// Physical constants: +// from http://www1.bipm.org/en/si/si_brochure/chapter4/table7.html + +#define keV 1.60217653e-16 // kJ +#define c0 299792458 // m/s (exact) +#define i_c0 3.335640951981520495755767144749185e-9 // s/m +#define hbar 1.05457168e-34 // J s +#define hbar_eV 6.582119e-16 // eV s +#define electron_mass 9.1093826e-31 // kg +#define i_electron_mass 1.0977692e30 // 1/kg +#define electron_charge 1.60217653e-19 // C + enum iter { // iterative methods IT_BCGS2, // Enhanced Bi-Conjugate Gradient Stabilized (2) IT_BICG_CS, // Bi-Conjugate Gradient for Complex-Symmetric matrices @@ -277,6 +362,7 @@ enum beam { // beam types B_BARTON5, // 5th order description of the Gaussian beam B_DAVIS3, // 3rd order description of the Gaussian beam B_DIPOLE, // field of a point dipole + B_ELECTRON,// a single electron B_LMINUS, // 1st order description of the Gaussian beam B_PLANE, // infinite plane wave B_READ // read from file diff --git a/src/param.c b/src/param.c index b1ff03ea..b3f9d8a4 100644 --- a/src/param.c +++ b/src/param.c @@ -219,6 +219,9 @@ static const struct subopt_struct beam_opt[]={ {"dipole"," ","Field of a unit point dipole placed at x, y, z coordinates (in laboratory reference " "frame). All arguments are in um. Orientation of the dipole is determined by -prop command line option." "Implies '-scat_matr none'. If '-surf' is used, dipole position should be above the surface.",3,B_DIPOLE}, + {"electron"," ","Field of an electron of specified energy, passing x, y, z coordinates " + "(in laboratory reference frame). Energy is in keV, while corrdinates are in um. Orientation of the " + "trajectory is determined by -prop command line option. Implies '-scat_matr none'", 4, B_ELECTRON}, {"lminus"," [ ]","Simplest approximation of the Gaussian beam. The beam width is obligatory and " "x, y, z coordinates of the center of the beam (in laboratory reference frame) are optional (zero, by" " default). All arguments are in um.",UNDEF,B_LMINUS}, From aed6adc9acb73a1f653f9c2f34c353b370f9d43f Mon Sep 17 00:00:00 2001 From: "t.ostasevicius" Date: Mon, 20 Jan 2014 12:51:15 +0000 Subject: [PATCH 03/80] added EELS probability calculations. The iterative solver somehow does not solve anything, maybe field is calcualted wrong? or just very small or something similar --- src/CalculateE.c | 31 ++++++++++++++++++++++++++++--- src/GenerateB.c | 9 +++++---- src/cmplx.h | 9 +++++++++ src/const.h | 3 +++ src/crosssec.c | 18 ++++++++++++++++++ src/param.c | 6 ++++++ 6 files changed, 69 insertions(+), 7 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index 1bb4e941..d551edb0 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -50,7 +50,7 @@ extern const double ezLab[3],exSP[3]; extern const double C0dipole,C0dipole_refl; // defined and initialized in param.c extern const bool store_int_field,store_dip_pol,store_beam,store_scat_grid,calc_Cext,calc_Cabs, - calc_Csca,calc_vec,calc_asym,calc_mat_force,store_force,store_ampl; + calc_Csca,calc_EELS,calc_vec,calc_asym,calc_mat_force,store_force,store_ampl; extern const int phi_int_type; // defined and initialized in timing.c extern TIME_TYPE Timing_EPlane,Timing_EPlaneComm,Timing_IntField,Timing_IntFieldOne,Timing_ScatQuan,Timing_IncBeam; @@ -654,7 +654,29 @@ static void ParticleToBeamRF(const double vp[static restrict 3],double vb[static } //====================================================================================================================== - +static void CalcEELS() +// calculates EELS probability +{ + FILE * restrict CCfile; + TIME_TYPE tstart; + char fname_cs[MAX_FNAME]; + double EELS; + + CCfile=NULL; + D("Calculation of EELS probability started"); + tstart = GET_TIME(); + EELS = EELSProb(); + if (IFROOT){ + SnprintfErr(ONE_POS,fname_cs,MAX_FNAME,"%s/"F_EELS"%s",directory,"-vienas"); + CCfile=FOpenErr(fname_cs,"w",ONE_POS); + if (calc_EELS) PrintBoth(CCfile,"gamma\t= "GFORM"\n",EELS); + FCloseErr(CCfile,fname_cs,ONE_POS); + } + D("Calculation of EELS probability finished"); + Timing_ScatQuan += GET_TIME() - tstart; +} + +//====================================================================================================================== static void CalcIntegralScatQuantities(const enum incpol which) /* calculates all the scattering cross sections, normalized and unnormalized asymmetry parameter, and force on the' * particle and each dipole. Cext and Cabs are averaged over orientation, if needed. @@ -826,7 +848,10 @@ int CalculateE(const enum incpol which,const enum Eftype type) // Calculate the scattered field on the given grid of angles if (scat_grid) CalcScatGrid(which); // Calculate integral scattering quantities (cross sections, asymmetry parameter, electric forces) - if (calc_Cext || calc_Cabs || calc_Csca || calc_asym || calc_mat_force) CalcIntegralScatQuantities(which); + if (!calc_EELS) { + if (calc_Cext || calc_Cabs || calc_Csca || calc_asym || calc_mat_force) CalcIntegralScatQuantities(which); + } + else CalcEELS(); // saves internal fields and/or dipole polarizations to text file if (store_int_field) StoreIntFields(which); if (store_dip_pol) StoreFields(which,pvec,NULL,F_DIPPOL,F_DIPPOL_TMP,"P","Dipole polarizations"); diff --git a/src/GenerateB.c b/src/GenerateB.c index 014af4a1..c367cd82 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -13,6 +13,9 @@ * components for a fundamental Gaussian-beam," J.Appl.Phys. 66,2800-2802 (1989). * Eqs.(25)-(28) - complex conjugate. * + * Electron beam is based on: Garcia de Abajo "Optical Excitations in electron microscopy", + * Rev. Mod. Phys. v. 82 p. 213 equations (4) and (5) + * * Copyright (C) 2006-2013 ADDA contributors * This file is part of ADDA. * @@ -202,6 +205,7 @@ void InitBeam(void) if (beam_center_0[2]!=0) symZ=false; } strcat(beam_descr, "Electron beam\n"); + return; } LogError(ONE_POS,"Unknown type of incident beam (%d)",(int)beamtype); /* TO ADD NEW BEAM @@ -436,9 +440,6 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light ReadField(fname,b); return; case B_ELECTRON: - /* Calculations based on Garcia de Abajo paper - * "Optical Excitations in electron microscopy", Rev. Mod. Phys. v. 82 p. 213 equations (4) and (5) - */ t1 = el_energy * keV * i_c0 * i_c0 * i_electron_mass + 1; t1 *= t1; t2 = 1.0 - 1.0/t1; @@ -469,7 +470,7 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light cvMultScal_RVec(t7, tv3, v2); cvAdd(v1,v2,b+j); } - + return; } LogError(ONE_POS,"Unknown type of incident beam (%d)",(int)beamtype); /* TO ADD NEW BEAM diff --git a/src/cmplx.h b/src/cmplx.h index 07b4af10..3387a5da 100644 --- a/src/cmplx.h +++ b/src/cmplx.h @@ -130,6 +130,15 @@ static inline void vReal(const doublecomplex a[static 3],double b[static 3]) //====================================================================================================================== +static inline void vImag(const doublecomplex a[static 3],double b[static 3]) +// takes imaginary part of the complex vector; b=Re(a) +{ + b[0]=cimag(a[0]); + b[1]=cimag(a[1]); + b[2]=cimag(a[2]); +} +//====================================================================================================================== + static inline void cvBuildRe(const double a[static 3],doublecomplex b[static 3]) // builds complex vector from real part; b=a + i*0 { diff --git a/src/const.h b/src/const.h index 3e3bc0c4..72d6ac7a 100644 --- a/src/const.h +++ b/src/const.h @@ -325,7 +325,9 @@ enum refl { // how to calculate interaction of dipoles through the nearby surfac #define c0 299792458 // m/s (exact) #define i_c0 3.335640951981520495755767144749185e-9 // s/m #define hbar 1.05457168e-34 // J s +#define i_hbar 9.48252238230708499036287462018439e33// 1/(J s) #define hbar_eV 6.582119e-16 // eV s +#define i_hbar_eV 1.519267514356120682222856796461111e15 // 1/(eV s) #define electron_mass 9.1093826e-31 // kg #define i_electron_mass 1.0977692e30 // 1/kg #define electron_charge 1.60217653e-19 // C @@ -428,6 +430,7 @@ enum init_field { // how to calculate initial field to be used in the iterative #define F_DIPPOL "DipPol" #define F_BEAM "IncBeam" #define F_GRANS "granules" +#define F_EELS "EELSProb" // suffixes #define F_XSUF "-X" #define F_YSUF "-Y" diff --git a/src/crosssec.c b/src/crosssec.c index 0807f1fe..5309b868 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -820,6 +820,24 @@ void CalcField(doublecomplex ebuff[static restrict 3], // where to write calcula //====================================================================================================================== +double EELSProb() +// Calculate EELS probability +{ + double sum; + size_t i; + + sum=0; + + for (i=0;i Date: Wed, 22 Jan 2014 17:50:24 +0000 Subject: [PATCH 04/80] Corrected misstypes and found a bug regarding not passing values if no printf statement is present. The overall calculated values seem a bit sensible, though not checked propertly --- src/CalculateE.c | 2 +- src/GenerateB.c | 31 ++++++++++++++++++------------- src/crosssec.c | 6 ++++-- src/crosssec.h | 1 + 4 files changed, 24 insertions(+), 16 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index d551edb0..3f669dc4 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -667,7 +667,7 @@ static void CalcEELS() tstart = GET_TIME(); EELS = EELSProb(); if (IFROOT){ - SnprintfErr(ONE_POS,fname_cs,MAX_FNAME,"%s/"F_EELS"%s",directory,"-vienas"); + SnprintfErr(ONE_POS,fname_cs,MAX_FNAME,"%s/"F_EELS"%s",directory,""); CCfile=FOpenErr(fname_cs,"w",ONE_POS); if (calc_EELS) PrintBoth(CCfile,"gamma\t= "GFORM"\n",EELS); FCloseErr(CCfile,fname_cs,ONE_POS); diff --git a/src/GenerateB.c b/src/GenerateB.c index c367cd82..5d4cabf4 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -198,13 +198,15 @@ void InitBeam(void) el_energy=beam_pars[0]; TestPositive(el_energy,"Electron energy"); vCopy(beam_pars+1,beam_center_0); - beam_asym=(beam_center_0[0]!=0 || beam_center_0[1]!=0 || beam_center_0[2]!=0); - if (beam_asym) { // if necessary break the symmetry of the problem - if (beam_center_0[0]!=0) symX=symR=false; - if (beam_center_0[1]!=0) symY=symR=false; - if (beam_center_0[2]!=0) symZ=false; - } + beam_asym=(beam_center_0[0]!=0 || beam_center_0[1]!=0 || beam_center_0[2]!=0); + if (beam_asym) { // if necessary break the symmetry of the problem + if (beam_center_0[0]!=0) symX=symR=false; + if (beam_center_0[1]!=0) symY=symR=false; + if (beam_center_0[2]!=0) symZ=false; + } + else vInit(beam_center); strcat(beam_descr, "Electron beam\n"); + scale_x = 1e-6; // um/m return; } LogError(ONE_POS,"Unknown type of incident beam (%d)",(int)beamtype); @@ -384,6 +386,7 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light LinComb(DipoleCoord+j,beam_center,1,-1,r1); x=DotProd(r1,ex)*scale_x; y=DotProd(r1,ey)*scale_x; + if (i<10) printf("scale x = %.60f \n\t x = %.60f\n", scale_x, x); z=DotProd(r1,prop)*scale_z; ro2=x*x+y*y; Q=1/(2*z-I); @@ -440,26 +443,27 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light ReadField(fname,b); return; case B_ELECTRON: - t1 = el_energy * keV * i_c0 * i_c0 * i_electron_mass + 1; + t1 = (el_energy * keV * i_c0 * i_c0 * i_electron_mass) + 1; t1 *= t1; t2 = 1.0 - 1.0/t1; - t1 = c0 * cSqrtCut(1-t2); // electron velocity in m/s + t1 = c0 * cSqrtCut(t2); // electron velocity in m/s t2 = cSqrtCut(1 - t1*t1*i_c0*i_c0*eps_ambient); t2 = 1.0 / t2; /* gamma, Lorentz contraction factor !! actually need velocity of light * in material, i.e epsilon/c_0^2 instead of ic_0^2 */ - t3 = c0 / WaveNum; // omega + t3 = c0 * WaveNum * 1e6; // omega t4 = 2*electron_charge * t3 / (t1*t1 * t2*eps_ambient); // prefactor for E(r, omega) - for (i=0;i Date: Mon, 24 Feb 2014 12:34:09 +0000 Subject: [PATCH 05/80] merge with trunk --- devtools/release_sequence.txt | 41 ++- devtools/svg_images.txt | 19 ++ doc/history | 78 ++++- doc/manual.doc | Bin 1370624 -> 1591296 bytes doc/manual.pdf | Bin 705923 -> 808511 bytes sample/run000_sphere_g16_m1.5/CrossSec-Y | 8 +- sample/run000_sphere_g16_m1.5/log | 48 +-- sample/run000_sphere_g16_m1.5/mueller | 362 +++++++++++------------ sample/stdout | 38 +-- src/CalculateE.c | 103 +++++-- src/GenerateB.c | 96 +++--- src/calculator.c | 32 +- src/cmplx.h | 56 +++- src/const.h | 29 +- src/crosssec.c | 285 ++++++++---------- src/fft.c | 21 +- src/interaction.c | 16 +- src/param.c | 87 +++--- src/somnec.c | 2 +- src/timing.c | 24 +- src/vars.c | 7 +- src/vars.h | 4 +- tests/2exec/comp2exec | 6 +- tests/2exec/suite | 11 +- tests/2exec/suite_sparse | 11 +- tests/2exec/suite_surf | 21 +- win32/README | 4 +- win32/adda.exe | Bin 794156 -> 891345 bytes win32/adda_mpi.exe | Bin 816802 -> 914569 bytes win32/adda_ocl.exe | Bin 827151 -> 929807 bytes win32/adda_spa.exe | Bin 722638 -> 807761 bytes win32/adda_spa_mpi.exe | Bin 734566 -> 820346 bytes win64/README | 4 +- win64/adda.exe | Bin 999024 -> 1130484 bytes win64/adda_mpi.exe | Bin 1024133 -> 1154679 bytes win64/adda_ocl.exe | Bin 1029067 -> 1163879 bytes win64/adda_spa.exe | Bin 922524 -> 1037834 bytes win64/adda_spa_mpi.exe | Bin 935411 -> 1051931 bytes 38 files changed, 817 insertions(+), 596 deletions(-) create mode 100644 devtools/svg_images.txt diff --git a/devtools/release_sequence.txt b/devtools/release_sequence.txt index 7fcf5503..18a39739 100644 --- a/devtools/release_sequence.txt +++ b/devtools/release_sequence.txt @@ -1,28 +1,41 @@ -1) test the current source -> cd adda/src -> make seq -s -> cd adda/tests/2exec +1) test the current source (standard tests) +> cd ..../adda/src +> make -s +> cd ../tests/2exec edit comp2exec to compare against previous version > sh comp2exec seq, mpi, ocl + mpi_seq, ocl_seq -> cp adda/src/seq/adda . -> cp adda/src/mpi/adda_mpi . -> cd adda/src + +# extra surface tests (optional, causes a number of false positives) +edit comp2exec to enable SURF_EXT +> sh comp2exec seq, mpi, ocl +edit comp2exec to enable SURF_STANDARD (instead of SURF_EXT) and to compare against adda, etc. in the test directory (.) +> cp ../../src/seq/adda . +> cp ../../src/mpi/adda_mpi . +> cp ../../src/ocl/adda_ocl . +> sh comp2exec seq, mpi, ocl + +# sparse tests (first two lines are not required if done above) +#> cp ../../src/seq/adda . +#> cp ../../src/mpi/adda_mpi . +> cd ../../src > make seq OPTIONS=SPARSE -s -> cd adda/tests/2exec +> cd ../tests/2exec edit comp2exec to enable SPARSE > sh comp2exec seq, mpi edit comp2exec to compare against adda and adda_mpi + enable SPARSE_STANDARD > sh comp2exec seq, mpi 2) make sure that manual.doc/pdf, history, and const.h are up to date. In particular, version number in const.h should -not contain "a" or "b". +not contain "a" or "b" (if not explicitly making beta release). + +3) Update CodeDesign and corresponding schemes in doc/gv/ (on 64-bit Windows) -3) sh win_all.sh #.# +4) sh win_all.sh #.# (on Linux) -4) ./zip_packages #.# +5) ./zip_packages #.# -5) Upload packages to GoogleCode -6) Update Wiki pages: PackageDescription, ReleaseNotes, Features -7) Send announcement to users. \ No newline at end of file +6) Upload packages to GoogleCode +7) Update Wiki pages: PackageDescription, ReleaseNotes, Features +8) Send announcement to users. \ No newline at end of file diff --git a/devtools/svg_images.txt b/devtools/svg_images.txt new file mode 100644 index 00000000..53b241cb --- /dev/null +++ b/devtools/svg_images.txt @@ -0,0 +1,19 @@ +This describes a typical workflow for producing *.svg files with some data to be used in wiki pages, e.g. +ComparisonOtherCodes. The main issue is the default (at no scaling) size of the figure, which is now set to 400px. + +1) Produce the preliminary figure in data processing software. If you can export it to SVG directly specifying the +size, that is all. Otherwise save it to any vector format, e.g. PDF. + +2) Open PDF file in Inkscape, using default import settings. + +3) Select everything, press lock icon above (lock aspect ratios), check the units to the right of the icon to be "px", +then set the width to 400 (field to the left of the icon). + +4) Press Shift+Ctrl+D (File->Document Properties...), the section (above) should be "Page", look for second box (named +"Custom Size") in the section "Page Size". Expand there "Resize page to content..." and press the button +"Resize page to drawing or selection". + +5) Save the file using "Plain SVG" as format (not "Inkscape SVG" for compatibility). + +6) Close Inkscape. You will get a warning "The file was saved with a format that may cause data loss" (due to the +chosen format above). Ignore it and press "Close without saving". \ No newline at end of file diff --git a/doc/history b/doc/history index cd342a9a..fd131d8c 100644 --- a/doc/history +++ b/doc/history @@ -446,4 +446,80 @@ Changes to the manual: + Section "Fast Fourier transform": added description of a clAmdFft library. + Added section "Sparse mode", a few other sections were also updated. + Section "Miscellanea": added link to wrapper script in R language by Baptiste Auguie. -+ Section "References": DOIs and URLs were made into hyperlinks. \ No newline at end of file ++ Section "References": DOIs and URLs were made into hyperlinks. + +------------------------------------------------------------------------------------------------------------------------ +Ver. 1.3b4 - 19.02.2014 + ++ Major changes to the code due to switch to complex types of C99 (issue 70). ++ Major new feature: DDA for particle near surface (substrate) - issue 101. Command line options: '-surf ...', + '-int_surf ...'. ++ New command line option -scat_plane, which defines that the scattering should be calculate in the scattering plane + (issue 170). ++ Implementation of point-dipole incident field (issue 149). Should work both for free space and in the presence of + surface (dipole should be above the surface). Controlled by new beam type: '-beam dipole ...'. ++ New DDA formulation for non-local (spatially dispersive) materials (two different flavors: point-value and averaged + over dipole volume) - issue 190. Command line options '-int {nloc|nloc_av} ...' and '-pol {nloc|nloc_av} ...'. + Currently assumes quasi-static case (particles are much smaller than the wavelength). + +* E2_alldir is now used to store only the final result, while (intermediary) complex fields are stored in a new vector + E_ad. This slightly increases required memory (proportional to number of angles). ++ MPI_C_DOUBLE_COMPLEX and MPI_C_BOOL are used, where possible (and supported). ++ Accumulate() now operates in place and operates on any datatype. Corresponding buffers Egrid_buffer, Eplane_buffer, + and E2alldir_buffer were removed (somewhat decreasing the memory footprint in MPI mode). +* MatVec in sparse mode was updated to use standard functions from linalg.c. +* Calling of IGT Fortran routines was slightly changed, conversion from double to complex has been moved inside the C + file from Fortran routine. ++ Added defines to simplify adding pragmas to ignore warnings in gcc and loop_count in icc. ++ Several improvements of tests/2exec to accomodate new features and test modes (r1254, r1255, r1263, r1265, r1285). ++ Several functions have been added to cmplx.h. +* Handling of scattering directions based on angles theta and phi (alldir and scat_grid) was localized to a separate + function SetScatPlane in crosssec.c. +* The logic in interaction.c/h was significantly modified. Now two types of functions are defined (visible outside) for + both direct and reflected interaction, accepting either integers or real values. ++ Parsing and testing of command line arguments was simplified, by adding several utility functions ++ Function CoupleConstant in calculator.c was rewritten to separate the code for different formulations. ++ Removed compensation of Cext for '-scat fin' (issue 188). ++ README files in win32/ and win64/ were improved to refer to the main package. ++ Added a test to timing.c, which will notify the user of (potential) timer overflow in timing results in log. ++ Symmetries are now mentioned in the log not only in 'no' or 'enf' regime, but also in 'auto'. Then the specific set + of used symmetries is given. +- A few minor bugs fixed or addressed (issues 172, 174, 182). ++ Added wiki pages: AddingInteraction, AddingReflection, AddingPolarizability (issue 106), Links. + +Changes to Makefiles: ++ Added test of gcc version, '-pedantic' is used only for versions >= 4.7.2. ++ Added test to require version 3.81 of make, including support for else-if (r1285). ++ Now compilation of *.f90 is allowed in the general framework (not yet used). + +Changes to the manual: ++ New Sections: "Surface Mode", "Incident Beam", "Reflection term", "Decay rate enhancement", "Sommerfeld integrals". +* Section "System Requirements": memory and processor time requirements updated, including surface mode. ++ Section "Reference frames": added discussion on different definition of scattering angles for free-space and surface + modes. +* Section "Partition over processors in parallel mode": better explained the partition, which is performed along both + the z- and x-axes. Related changes were made in Section "Fast Fourier transform". ++ Section "Particle symmetries": added explanation of symmetries codes as saved to log. ++ Section "Single orientation": mentioned incompatibility of rotation with -surf. ++ Section "Propagation direction": added note of different definition of scattering angles and about special meaning of + -prop for dipole incident beam (or the one read from file). ++ Section "Beam type": added explicit formulae for incident field of the plane wave, added explanation of incident wave + in surface mode and of point-dipole field, added a table with all possible beam types. ++ Section "DDA formulation": added discussion of differences between direct and total interaction terms (related to + reflection term). ++ Section "Polarizability Prescription": added a brief note on non-local formulations. ++ Section "Interaction Term": added a brief note on non-local formulations. ++ Section "How to calculate scattering quantities": extended formulae to include surface-mode, added expression for + Poynting vector, removed compensation of Cext for '-scat fin'. ++ New Section "Definition of scattering plane and angles". Some material was moved here from several other sections. + Also numerous changes throughout the manual to refer to this section for scattering plane definition. ++ Section "Mueller matrix and its derivatives": added explicit definition of the Mueller matrix with discussion of + peculiarities related to the surface mode, added expression for circular depolarization ratio, formulae updated to + comply with both definitions of the scattering plane. ++ Section "Amplitude matrix": added explicit definition of the amplitude scattering matrix. +- Section "Radiation forces": removed incorrect statement on calculation of optical torques. Instead it now refers to a + workaround. Described incompatibilities with the surface mode. ++ Section "Iterative Solver": mentioned incompatibility of 'init_field wkb' with -surf. In formulae matrix G is + replaced by H. ++ Section "Fast Fourier transform": specified additional time for FFTs in surface mode. ++ Section "Parallel performance": minor changes, it now explicitly refers to optimal partition of FFT grid. diff --git a/doc/manual.doc b/doc/manual.doc index e0d803e3200ddda9694e32d88e01a8b030216214..32e59f5ffd4124490ba3661afa5567646fa034c9 100644 GIT binary patch delta 400583 zcmb@v34B{unKrI-&9NQFS+27*a$_sjYP(zNEY8;KY0@@LQ`wenHMZnPa$=_` zYADcBmL|Dv4wR)S>#%mo5HqxN;p3ygl$HWB>`V(xhiwXhfhlF__dMs^Bgu|4@O}S( z^0O`7d+u4^^S;l!ocG@TtzEaDh@WU!SmW_{{!)ft{5R9%c^#jp;p1OlfBkijM}FyJ zlPv@*|AS9(0loRekMPM;OZA8ynS@b9lL^LSb;k7qeb+%7zxk6xwkmHwSmQa=WX zQF=U&x#dd#w&42jaQ&0hJ)Q@)cs&2;EtX6FPI!Kd`giT{Jf1twcsz^oz=!eo za~SA>5915|nZK8P1kh%STK9ndi-4GX_(J z-@lJ9^_YYz{H?l6KR@;_>;Gh}CtO$sQ_i ze0LW3-WM`sEV-^maq;gQ`c-uoyUz`}3N-(jvzsUVPI$u|k+Z9&{9MdxPjqAk)&VF-R z%)6i~Igsv4*j;`_?3bmz+ccxo`-7Z~X3UTn{CemQFeJL~M3-5?@o@0k5{F}5I{DJgi? 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zE7c2&cf-w@9tz8tK9mhxc&HbL&D*$mRv)fwOf}P~jr{cLg`L_96((8w70EYXy$k5y zYpvjq}*7 zkw1d-ReolSzr2YQJm;3*s--;_piL9q`IW#k2vhOxn7pzj-3)EgSKUMQK4RdmS61Ukag7yg8 z=LadFy+O+$6S)}GOl#Whri6rsp?DAFn&Edf>&^Cu^~0jL;r14WaX5;fQ4)XL_^ONL z)*oKWqlqsu!3{po{RMwWRcvD>+De@5C~;Ra!|odH%{5TCt1vQ-o`K?X{rROUND_ERR) for (int i=0;i<4;i++) for (int j=0;j<4;j++) matrix[i][j]*=scale; + } } //====================================================================================================================== @@ -205,7 +213,8 @@ void MuellerMatrix(void) s4 = co*ampl_alphaX[index] - si*ampl_alphaY[index]; // s4 = co*s40 + si*s10 s1 = -si*ampl_alphaX[index] - co*ampl_alphaY[index]; // s1 = -si*s40 + co*s10 } - ComputeMuellerMatrix((double (*)[4])(muel_alpha+index1),s1,s2,s3,s4); + theta=i*dtheta_deg; + ComputeMuellerMatrix((double (*)[4])(muel_alpha+index1),s1,s2,s3,s4,theta); index+=2; index1+=16; } @@ -232,7 +241,7 @@ void MuellerMatrix(void) fprintf(mueller,THETA_HEADER" "MUEL_HEADER"\n"); for (i=0;i0) { // beam comes from the substrate (below) // here msub should always be defined + inc_scale=1/creal(msub); ki=msub*prop_0[2]; - kt=cSqrtCut(1 - msub*msub*(prop_0[0]*prop_0[0]+prop_0[1]*prop_0[1])); + /* Special case for msub near 1 to remove discontinuities for near-grazing incidence. The details + * are discussed in CalcFieldSurf() in crosssec.c. + */ + if (cabs(msub-1)0) { // beam comes from the substrate (below) @@ -290,8 +300,8 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light tc=FresnelTP(ki,kt,1/msub); } // phase shift due to the origin at height hsub - cvMultScal_cmplx(rc*cexp(-2*I*WaveNum*ki*hsub)/sqrt(creal(msub)),eIncRefl,eIncRefl); - cvMultScal_cmplx(tc*cexp(I*WaveNum*(kt-ki)*hsub)/sqrt(creal(msub)),eIncTran,eIncTran); + cvMultScal_cmplx(rc*cexp(-2*I*WaveNum*ki*hsub),eIncRefl,eIncRefl); + cvMultScal_cmplx(tc*cexp(I*WaveNum*(kt-ki)*hsub),eIncTran,eIncTran); // main part for (i=0;i0) of Green's tensor automatically sums to zero, so only the + * irregular part need to be considered -h(r)*4pi/3, where h(r) is a normalized Gaussian + */ + if (polNlocRp==0) res[i]=polCM(mrel[i]); + else res[i]=polM(FOUR_PI_OVER_THREE*ellTheta(SQRT1_2PI*gridspace/polNlocRp),mrel[i]); + break; + case POL_NLOC_AV: if (polNlocRp==0) res[i]=polCM(mrel[i]); // polMplusRR(DGF_B1*kd2,mrel[i]); // just DGF else { double x=gridspace/(2*SQRT2*polNlocRp); @@ -233,16 +243,6 @@ static void CoupleConstant(doublecomplex *mrel,const enum incpol which,doublecom res[i]=polM(FOUR_PI_OVER_THREE*g0,mrel[i]); } break; - case POL_NLOC0: // !!! additionally dynamic part should be added (if needed) - /* Here the polarizability is derived from the condition that V_d*sum(G_h(ri))=-4pi/3, where sum is - * taken over the whole lattice. Then M=4pi/3+V_d*Gh(0)=V_d*sum(G_h(ri),i!=0) - * Moreover, the regular part (in limit Rp->0) of Green's tensor automatically sums to zero, so only the - * irregular part need to be considered -h(r)*4pi/3, where h(r) is a normalized Gaussian - */ - - if (polNlocRp==0) res[i]=polCM(mrel[i]); - else res[i]=polM(FOUR_PI_OVER_THREE*ellTheta(SQRT1_2PI*gridspace/polNlocRp),mrel[i]); - break; case POL_RRC: res[i]=polMplusRR(0,mrel[i]); break; default: LogError(ONE_POS,"Incompatibility error in CoupleConstant"); // no break @@ -303,6 +303,7 @@ static void calculate_one_orientation(double * restrict res) if (!orient_avg) fprintf(logfile,"\nhere we go, calc Y\n\n"); } InitCC(INCPOL_Y); + // symR implies that prop is along z (in particle RF). Then it is fine for both definitions of scattering angles if (symR && !scat_grid) { if (CalculateE(INCPOL_Y,CE_PARPER)==CHP_EXIT) return; } @@ -513,7 +514,7 @@ static void AllocateEverything(void) * more exactly: gridX*gridY*gridZ*(36+48nprocs/boxX [+24/nprocs]) value in [] is only for parallel mode. * For surf additionally: gridX*gridY*gridZ*(48+48nprocs/boxX) * + for Sommerfeld table: 128*boxZ*(boxX*boxY-(MIN(boxX,boxY))^2/2) - * For OpenCL mode all MatVec part is allocated on GPU instead of main (CPU) memory + * For OpenCL mode all MatVec part is allocated on GPU instead of main (CPU) memory (+ a few additional vectors) * others - nvoid_Ndip*{271(CGNR,BiCG), 367(CSYM,QMR2), 415(BiCGStab,QMR), or 463(BCGS2)} * + additional 8*nvoid_Ndip for OpenCL mode and CGNR or Bi-CGSTAB * PARALLEL: above is total; division over processors of MatVec is uniform, others - according to local_nvoid_Ndip @@ -655,8 +656,7 @@ void Calculator (void) dtheta_deg = 180.0 / ((double)(nTheta-1)); dtheta_rad = Deg2Rad(dtheta_deg); block_theta= 16*(size_t)nTheta; - // if not enough symmetry, calculate for +- theta (for one plane) - if (!(symY || orient_avg)) nTheta=2*(nTheta-1); + if (TestExtendThetaRange()) nTheta=2*(nTheta-1); } else dtheta_deg=dtheta_rad=block_theta=0; finish_avg=false; diff --git a/src/cmplx.h b/src/cmplx.h index 3387a5da..8e1019f8 100644 --- a/src/cmplx.h +++ b/src/cmplx.h @@ -2,7 +2,7 @@ * $Date:: $ * Descr: inline complex functions, functions on length-3 real and complex vectors, and several auxiliary functions * - * Copyright (C) 2006-2008,2010,2012-2013 ADDA contributors + * Copyright (C) 2006-2008,2010,2012-2014 ADDA contributors * This file is part of ADDA. * * ADDA is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as @@ -47,6 +47,22 @@ static inline double cAbs2(const doublecomplex a) static inline doublecomplex cSqrtCut(const doublecomplex a) // square root of complex number, with explicit handling of branch cut (not to depend on sign of zero of imaginary part) +/* It is designed for calculating normal component of the transmitted wavevector when passing through the plane + * interface. However, such choice of branch cut (while physically correct) leads to all kind of weird consequences. + * + * For instance, the electric field above the interface for plane wave propagating from a slightly absorbing substrate + * at large incident angle (larger than critical angle for purely real refractive index) is unexpectedly large. This + * happens because the wave in the vacuum is inhomogeneous and the real part of wavevector is almost parallel to the + * surface. So the field above the surface actually comes from distant points on the surface, which has much larger + * amplitude of the incident wave from below (compared to that under the observation point). Since the distance along + * the surface (or the corresponding slope) is inversely proportional to the imaginary part of the substrate refractive + * index, the effect remains finite even in the limit of absorption going to zero. Therefore, in this case there exist + * a discontinuity when switching from non-absorbing to absorbing substrate. Physically, this fact is a consequence of + * the infinite lateral extent of the plane wave. + * + * Exactly the same issue exist when scattering into the absorbing medium is calculated. At large scattering angles the + * amplitude becomes very large, which also amplifies a lot the calculated Csca. + */ { if (cimag(a)==0) { if (creal(a)>=0) return sqrt(a); @@ -66,21 +82,25 @@ static inline doublecomplex imExp(const double arg) //====================================================================================================================== -static inline void imExp_arr(const double arg,const int size,doublecomplex *c) -/* construct an array of exponent of imaginary argument c=Exp(i*k*arg), where k=0,1,...,size-1. Uses stable recurrence - * from Numerical Recipes. Optimization of the initial simultaneous calculation of sin and cos is performed by compiler; - * It is assumed that size is at least 1 +static inline void imExp_arr(const doublecomplex arg,const int size,doublecomplex *c) +/* construct an array of exponent of imaginary argument c=Exp(i*k*arg), where k=0,1,...,size-1. arg can be complex. + * Uses stable recurrence from Numerical Recipes. Optimization of the initial simultaneous calculation of sin and cos is + * performed by compiler; It is assumed that size is at least 1 */ { int k; double a,b; doublecomplex d,tmp; + double re,im; + re=creal(arg); + im=cimag(arg); + // handles real part, no special case for re=0 c[0]=1; if (size>1) { // set a=2*sin^2(arg/2), b=sin(arg), d = 1 - exp(i*arg) - a=sin(arg/2); - b=cos(arg/2); + a=sin(re/2); + b=cos(re/2); b*=2*a; a*=2*a; d= a - I*b; @@ -95,6 +115,18 @@ static inline void imExp_arr(const double arg,const int size,doublecomplex *c) c[k]=c[k-1]-tmp; } } + // handles imaginary part + if (im!=0) { + a=exp(-fabs(im)); + if (im>0) for (k=1,b=a;k0;k--) { + c[k]*=b; + b*=a; + } + } } //====================================================================================================================== @@ -676,6 +708,16 @@ static inline double besselk1(const double x) return ans; } +//====================================================================================================================== + +static inline bool TestBelowDeg(const double deg) +/* tests if the direction is below the substrate using the degree theta in degrees; + * if unsure (within rounded error) returns false (above) + */ +{ + return fabs(fmod(fabs(deg),360)-180) < 90*(1-ROUND_ERR); +} + //====================================================================================================================== // functions used for substrate diff --git a/src/const.h b/src/const.h index 72d6ac7a..24e3676a 100644 --- a/src/const.h +++ b/src/const.h @@ -2,7 +2,7 @@ * $Date:: $ * Descr: all the constants used by ADDA code, including enum constants, also defines some useful macros * - * Copyright (C) 2006-2013 ADDA contributors + * Copyright (C) 2006-2014 ADDA contributors * This file is part of ADDA. * * ADDA is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as @@ -18,7 +18,7 @@ #define __const_h // version number (string) -#define ADDA_VERSION "1.3b3" +#define ADDA_VERSION "1.3b4" /* ADDA uses certain C99 extensions, which are widely supported by GNU and Intel compilers. However, they may be not * completely supported by e.g. Microsoft Visual Studio compiler. Therefore, we check the version of the standard here @@ -180,17 +180,17 @@ enum sh { // shape types }; enum pol { // which way to calculate coupleconstant - POL_CLDR, // Corrected Lattice Dispersion Relation - POL_CM, // Clausius-Mossotti - POL_DGF, // Digitized Green's Function (second order approximation of LAK) - POL_FCD, // Filtered Coupled Dipoles - POL_IGT_SO, // Second order approximation to Green's tensor integrated over a cube - POL_LAK, // Exact result of IGT for sphere - POL_LDR, // Lattice Dispersion Relation - POL_NLOC, // non-local extension (Gaussian dipole-density) - POL_NLOC0, // same as NLOC, but based on lattice sum - POL_RRC, // Radiative Reaction correction - POL_SO // Second Order formulation + POL_CLDR, // Corrected Lattice Dispersion Relation + POL_CM, // Clausius-Mossotti + POL_DGF, // Digitized Green's Function (second order approximation of LAK) + POL_FCD, // Filtered Coupled Dipoles + POL_IGT_SO, // Second order approximation to Green's tensor integrated over a cube + POL_LAK, // Exact result of IGT for sphere + POL_LDR, // Lattice Dispersion Relation + POL_NLOC, // non-local extension (Gaussian dipole-density, formula based on lattice sums) + POL_NLOC_AV, // same as NLOC, but based on averaging of Gaussian over the dipole volume + POL_RRC, // Radiative Reaction correction + POL_SO // Second Order formulation /* TO ADD NEW POLARIZABILITY FORMULATION * add an identifier starting with 'POL_' and a descriptive comment to this list in the alphabetical order. */ @@ -212,7 +212,7 @@ enum inter { // how to calculate interaction term G_IGT, // (direct) integration of Green's tensor G_IGT_SO, // approximate integration of Green's tensor (based on ideas of SO) G_NLOC, // non-local extension (interaction of Gaussian dipole-densities) - G_NLOC0, // non-local extension (interaction of Gaussian dipole-densities) + G_NLOC_AV, // same as NLOC, but based on averaging of Gaussian over the dipole volume G_POINT_DIP, // as point dipoles G_SO // Second Order formulation /* TO ADD NEW INTERACTION FORMULATION @@ -420,6 +420,7 @@ enum init_field { // how to calculate initial field to be used in the iterative // numbers less than this value (compared to unity) are considered to be zero (approximately 10*DBL_EPSILON) #define ROUND_ERR 1E-15 +#define SQRT_RND_ERR 3E-8 // sqrt(ROUND_ERR) // output and input file and directory names (can only be changed at compile time) #define F_EXPCOUNT "ExpCount" diff --git a/src/crosssec.c b/src/crosssec.c index e09de5a6..a99d84c2 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -3,7 +3,7 @@ * Descr: all the functions to calculate scattering quantities (except Mueller matrix); to read different parameters * from files; and initialize orientation of the particle * - * Copyright (C) 2006-2013 ADDA contributors + * Copyright (C) 2006-2014 ADDA contributors * This file is part of ADDA. * * ADDA is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as @@ -67,8 +67,6 @@ bool full_al_range; // whether full range of alpha angle is used // LOCAL VARIABLES -static double dCabs; // difference between Cabs calculated by 'dr' and 'fin' formulations -static bool dCabs_ready=false; // whether dCabs is already calculated static double exLab[3],eyLab[3]; // basis vectors of laboratory RF transformed into the RF of particle //====================================================================================================================== @@ -600,21 +598,31 @@ static void CalcFieldFree(doublecomplex ebuff[static restrict 3], // where to wr static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to write calculated scattering amplitude const double nF[static restrict 3]) // scattering direction (at infinity) -/* Same as CalcFieldFree but for particle near surface; the code is rather similar but we keep it separate - * For absorbing substrate and scattering below the surface we assume that nF determines the phase direction, i.e. that - * of the real part of the complex wave vector. - * The calculated electric field is always the correct one, but the par and per directions used throughout the code - * to project this field are not exactly correct, when scattered field inside substrate with complex msub is considered. - * In that case ep is complex (see below), while everywhere in the code a real vector is used. To solve this problem - * completely we first need to stop using scattering plane and switch to the separate incident and scattering planes - * (like in book by Mishchenko et al.). +/* Same as CalcFieldFree but for particle near surface. + * For scattering into the substrate we employ the reciprocity principle. The scattered field is obtained from field of + * the plane wave incoming from the scattered direction at the dipole position. In particular, + * E_sca(s,p) = eF(s,p)*(k_0^2/r)*exp(ikr)*t'(s,p) * Sum[P_j.eN_(s,P)*exp(-i*k_0*nN.r_j)], + * where eF,eN are unit [e.e=1] vectors at far and near-field, nN is the normalized transmitted k-vector (also nN.nN=1). + * t' is transmittance coefficient from substrate into the vacuum, k is wavevector in the substrate. + * Total scattered field is obtained by summing s and p components. The actual computed quantity is scattering + * amplitude F, defined as E_sca = F*exp(ikr)/(-ikr). + * Reciprocity should be valid even for absorbing substrate (with any symmetric tensor), not depending on the symmetry + * of the refractive index of the particle itself. In principle, the same formula can be obtained by transmitting + * cylindrical waves emitted by dipole, but that needs additional coefficient due to stretching of wavefront during + * transmission (similar to the difference between amplitude and intensity transmission coefficients). + * Moreover, the consideration of specific scattering angle (and wavenumber) implies that we completely ignore the + * surface plasmon polaritons (SPP), which can, in principle, be considered as scattering at 90 degrees. These SPPs may + * be important for energy balance for metallic substrates. However, for such substrates energy balance is not perfect + * anyway due to absorption. */ { - doublecomplex aF,aN,cs,cp,ki,kt,phSh; + doublecomplex aF,aN,phSh; + doublecomplex cs,cp; // coefficients (reflectance or transmittance) for s- and p-polarizations + doublecomplex ki,kt; // normal component of wavevector above and below the surface doublecomplex sumF[3],sumN[3],t3[3],tmpF=0,tmpN=0; // redundant initialization to remove warnings - double nN[3]; // scattering direction at near field (which is further reflected or transmitted) - double epN[3],es[3]; // unit vectors of s- and p-polarization, ep differs for near- and far-field - doublecomplex epF[3]; // in general ep at far-field is complex + doublecomplex nN[3]; // scattering direction (n.n=1) at near field (corresponds to ktVec in GenerateB.c) + double epF[3],es[3]; // unit vectors of s- and p-polarization, ep differs for near- and far-field + doublecomplex epN[3]; // ep at near-field can be complex int i; unsigned short ix,iy1,iy2,iz1,iz2; size_t j,jjj; @@ -622,38 +630,66 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr doublecomplex expX, expY, expZ; #endif - const bool above=(nF[2]>-ROUND_ERR); // we assume above-the-surface scattering for all boundary cases + const bool above=(nF[2]>-ROUND_ERR); // we assume above-the-surface scattering for all boundary cases (like 90 deg) // Using SQ_SO for particles near surface seems even beyond "under development" if (ScatRelation==SQ_SO) LogError(ONE_POS,"Incompatibility error in CalcFieldSurf"); cvInit(sumN); if (above) cvInit(sumF); //additional storage for directly propagated scattering - // calculate nN + + /* There is an inherent discontinuity for msub approaching 1 and scattering angle 90 degrees (nF[2]=0). The problem + * is that for m=1+-0, but |m-1|>>(nF[2])^2, ki< rs=rp=-1 + * while for m=1 (exactly) the limit of nF[2]->0 results in kt=ki => rs=rp=0 + * Therefore, below is a certain logic, which behaves in an intuitively expected way, for common special cases. + * However, it is still not expected to be continuous for fine-changing parameters (like msub approaching 1). + * In particular, the jump occurs when msub crosses 1+-ROUND_ERR boundary. + * Still, the discontinuity should apply only to scattering at exactly 90 degrees, but not to, e.g., integral + * quantities, like Csca (if sufficient large number of integration points is chosen). + */ + // calculate nN, ki, kt, cs, cp, and phSh if (above) { // simple reflection - vCopy(nF,nN); - nN[2]*=-1; - // no scattering at exactly 90 degrees for non-trivial surface (to avoid randomness for this case) - if (fabs(nN[2])ROUND_ERR) { + /* No scattering at exactly 90 degrees for non-trivial surface (to avoid randomness for this case). + * See A. Small, J. Fung, and V.N. Manoharan, “Generalization of the optical theorem for light scattering from + * a particle at a planar interface,” J. Opt. Soc. Am. A 30, 2519–2525 (2013) for theoretical discussion of + * this fact. + */ + if (fabs(nF[2])ROUND_ERR) { cvInit(ebuff); return; } + cvBuildRe(nF,nN); + nN[2]*=-1; + ki=nF[2]; + if (msubInf) { + cs=-1; + cp=1; + } + // since kt is not further needed, we directly calculate cs and cp (equivalent to kt=ki) + else if (cabs(msub-1)kt if (msubInf) { // no transmission for perfectly reflecting substrate => zero result cvInit(ebuff); return; } - doublecomplex eps=msub*msub; - // effective eps and (real part of) refractive index - doublecomplex epsEff=(creal(eps) + I*cimag(eps)/nF[2]); - double Neff=creal(cSqrtCut(epsEff)); - double kpar2=Neff*Neff*(1-nF[2]*nF[2]); // square of k_par/k0 (parallel to the surface) - if (kpar2>1) { // no transmission at this direction => zero result - cvInit(ebuff); - return; - } - nN[0]=nF[0]*sqrt(epsEff); - nN[1]=nF[1]*sqrt(epsEff); - nN[2]=-sqrt(1-kpar2); + kt=-msub*nF[2]; + if (cabs(msub-1)k in definition of F(n) (in denominator) + phSh=msub*cexp(I*WaveNum*hsub*(ki-kt)); } #ifndef SPARSE // prepare values of exponents, along each of the coordinates @@ -684,13 +720,13 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr } aN=tmpN*expsX[ix]; aF=tmpF*expsX[ix]; -#else // sparse mode - the difference is that exponents are not precomputed - expY=imExp(-kd*nN[1]*iy2); - expZ=imExp(-kd*nN[2]*iz2); +#else // sparse mode - the difference is that exponents are not precomputed; cexp is used since argument can be complex + expY=cexp(-I*kd*nN[1]*iy2); + expZ=cexp(-I*kd*nN[2]*iz2); tmpN=expY*expZ; tmpF=expY*conj(expZ); } - expX=imExp(-kd*nN[0]*ix); + expX=cexp(-I*kd*nN[0]*ix); aN=tmpN*expX; aF=tmpF*expX; #endif // SPARSE @@ -714,54 +750,21 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr tmpN=expsY[iy2]*expsZ[iz2]; } aN=tmpN*expsX[ix]; -#else // sparse mode - the difference is that exponents are not precomputed - expY=imExp(-kd*nN[1]*iy2); - expZ=imExp(-kd*nN[2]*iz2); +#else // sparse mode - the difference is that exponents are not precomputed; cexp is used since argument can be complex + expY=cexp(-I*kd*nN[1]*iy2); + expZ=cexp(-I*kd*nN[2]*iz2); tmpN=expY*expZ; } - expX=imExp(-kd*nN[0]*ix); + expX=cexp(-I*kd*nN[0]*ix); aN=tmpN*expX; #endif // SPARSE // sum(P*exp(-ik*r.nN)) for(i=0;i<3;i++) sumN[i]+=pvec[jjj+i]*aN; } /* end for j below surface */ - // Reflected or transmitted light phSh*(Rs*es(es.sumN) + Rp*epF(epN.sumN)) - // calculate cs and cp (either reflection of transmission coefficients) - /* There is an inherent discontinuity for msub approaching 1 and scattering angle 90 degrees (nF[2]=0). The problem - * is that for m=1+-0, but |m-1|>>(nF[2])^2, ki< rs=rp=-1 - * while for m=1 (exactly) the limit of nF[2]->0 results in kt=ki => rs=rp=0 - * Therefore, below is a certain logic, which behaves in an intuitively expected way, for common special cases. - * However, it is still not expected to be continuous for fine-changing parameters (like msub approaching 1). - * In particular, the jump occurs when msub crosses 1+-ROUND_ERR boundary. - * Still, the discontinuity should apply only to scattering at exactly 90 degrees, but not to, e.g., integral - * quantities, like Csca (if sufficient very number of integration points is chosen) + // Reflected or transmitted light phSh*(Rs*es(es.sumN) + Rp*epF(epN.sumN)), [dot product w/o conjugation] + /* If reciprocal configuration is rigorously considered signs of vectors nF and nN should be changed, along with + * either es or ep. However, such sign change would not change the final result. */ - ki=-nN[2]; - if (msubInf) { - cs=-1; - cp=1; - kt=NAN; // redundant to remove warnings below - } - else { - // special case to avoid randomness due to round-off errors - if (cabs(msub-1) - */ - if (surface && !msubInf && cos(th)<=-ROUND_ERR) E_square*=creal(msub)*creal(msub); res[0] = E_square*sin(th)*cos(ph); res[1] = E_square*sin(th)*sin(ph); res[2] = E_square*cos(th); @@ -1208,7 +1176,6 @@ static void AsymParm(double *vec,const char *f_suf) ATT_UNUSED; static void AsymParm(double *vec,const char *f_suf) // Calculate the unnormalized asymmetry parameter, i.e. not yet normalized by Csca { - int comp; TIME_TYPE tstart; char log_int[MAX_FNAME]; @@ -1216,14 +1183,15 @@ static void AsymParm(double *vec,const char *f_suf) tstart = GET_TIME(); Romberg2D(parms,gIntegrand,3,vec,log_int); - for (comp=0;comp<3;++comp) vec[comp]*=FOUR_PI/(WaveNum*WaveNum); + vMultScal(FOUR_PI/(WaveNum*WaveNum),vec,vec); + if (surface) vMultScal(inc_scale,vec,vec); Timing_Integration += GET_TIME() - tstart; } //====================================================================================================================== static double gxIntegrand(const int theta,const int phi,double * restrict res) -// function that is transferred to integration module when calculating g_x +// function that is transferred to integration module when calculating g_x, see also gIntegrand() { double th=theta_int.val[theta]; @@ -1231,11 +1199,7 @@ static double gxIntegrand(const int theta,const int phi,double * restrict res) * errors in integration log */ if (th==180) res[0]=0; - else { - res[0]=E2_alldir[AlldirIndex(theta,phi)]*sin(Deg2Rad(th))*cos(Deg2Rad(phi_int.val[phi])); - // the following correction is explained in gIntegrand() - if (surface && !msubInf && cos(Deg2Rad(th))<=-ROUND_ERR) res[0]*=creal(msub)*creal(msub); - } + else res[0]=E2_alldir[AlldirIndex(theta,phi)]*sin(Deg2Rad(th))*cos(Deg2Rad(phi_int.val[phi])); return 0; } @@ -1252,13 +1216,14 @@ void AsymParm_x(double *vec,const char *f_suf) tstart = GET_TIME(); Romberg2D(parms,gxIntegrand,1,vec,log_int); vec[0] *= FOUR_PI/(WaveNum*WaveNum); + if (surface) vec[0]*=inc_scale; Timing_Integration += GET_TIME() - tstart; } //====================================================================================================================== static double gyIntegrand(const int theta,const int phi,double * restrict res) -// function that is transferred to integration module when calculating g_y +// function that is transferred to integration module when calculating g_y, see also gIntegrand() { double th=theta_int.val[theta]; @@ -1266,11 +1231,7 @@ static double gyIntegrand(const int theta,const int phi,double * restrict res) * errors in integration log */ if (th==180) res[0]=0; - else { - res[0]=E2_alldir[AlldirIndex(theta,phi)]*sin(Deg2Rad(th))*sin(Deg2Rad(phi_int.val[phi])); - // the following correction is explained in gIntegrand() - if (surface && !msubInf && cos(Deg2Rad(th))<=-ROUND_ERR) res[0]*=creal(msub)*creal(msub); - } + else res[0]=E2_alldir[AlldirIndex(theta,phi)]*sin(Deg2Rad(th))*sin(Deg2Rad(phi_int.val[phi])); return 0; } @@ -1287,18 +1248,17 @@ void AsymParm_y(double *vec,const char *f_suf) tstart = GET_TIME(); Romberg2D(parms,gyIntegrand,1,vec,log_int); vec[0] *= FOUR_PI/(WaveNum*WaveNum); + if (surface) vec[0]*=inc_scale; Timing_Integration += GET_TIME() - tstart; } //====================================================================================================================== static double gzIntegrand(const int theta,const int phi,double * restrict res) -// function that is transferred to integration module when calculating g_z +// function that is transferred to integration module when calculating g_z, see also gIntegrand() { double th=Deg2Rad(theta_int.val[theta]); res[0]=E2_alldir[AlldirIndex(theta,phi)]*cos(th); - // the following correction is explained in gIntegrand() - if (surface && !msubInf && cos(th)<=-ROUND_ERR) res[0]*=creal(msub)*creal(msub); return 0; } @@ -1316,6 +1276,7 @@ void AsymParm_z(double *vec,const char *f_suf) tstart = GET_TIME(); Romberg2D(parms,gzIntegrand,1,vec,log_int); vec[0] *= FOUR_PI/(WaveNum*WaveNum); + if (surface) vec[0]*=inc_scale; Timing_Integration += GET_TIME() - tstart; } diff --git a/src/fft.c b/src/fft.c index aad7ce37..e89ec80b 100644 --- a/src/fft.c +++ b/src/fft.c @@ -3,7 +3,7 @@ * Descr: initialization of all FFT for matrix-vector products; and FFT procedures themselves; not used in sparse mode * TODO: A lot of indirect indexing used - way to optimize. * - * Copyright (C) 2006-2013 ADDA contributors + * Copyright (C) 2006-2014 ADDA contributors * This file is part of ADDA. * * ADDA is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as @@ -59,8 +59,6 @@ #else # define ONLY_FOR_FFTW3 ATT_UNUSED #endif -// for transpose YZ -#define TR_BLOCK 64 #ifdef FFT_TEMPERTON # define ONLY_FOR_TEMPERTON // this is used in function argument declarations @@ -95,14 +93,13 @@ double * restrict BT_buffer, * restrict BT_rbuffer; // buffers for BlockTranspos // D2 matrix and its two slices; used only temporary for InitDmatrix static doublecomplex * restrict slice,* restrict slice_tr,* restrict D2matrix; static doublecomplex * restrict R2matrix; // same for surface (slice and slice_tr are reused from Dmatrix) -static size_t D2sizeY,D2sizeZ; // size of the 'matrix' D2 (x-size is gridX) +static size_t D2sizeY; // size of the 'matrix' D2 (x-size is gridX), Z size is not used static size_t R2sizeY; // size of the 'matrix' R2 (x- and z-sizes are corresponding grids) static size_t lz_Dm,lz_Rm; // local sizes along z for D(2) and R(2) matrices // the following two lines are defined in InitDmatrix but used in InitRmatrix, they are analogous to Dm values static size_t Rsize,R2sizeTot; // sizes of R and R2 matrices -static int jstartR; // starting index for y -static size_t blockTr=TR_BLOCK; // block size for TransposeYZ -static bool weird_nprocs; // whether weird number of processors is used +static int jstartR; // starting index for y +static bool weird_nprocs; // whether weird number of processors is used // clFFT plans #ifdef OPENCL # ifdef CLFFT_AMD @@ -222,6 +219,12 @@ static void transpose(const doublecomplex * restrict data,doublecomplex * restri size_t y,z,y1,y2,z1,z2,i,j,y0,z0; doublecomplex *t1,*t2,*t3,*t4; const doublecomplex *w1,*w2,*w3; + const size_t blockTr=64; // block size + /* Intel compiler 11.1 seems to produce broken code for this function whenever blockTr>1, at least when the function + * is called in row of three from TransposeYZ(). So maybe the bug is due to incorrect inlining. This bug appears + * only for -O3 compilation, but not for -O2. Moreover, the bug is not present for icc 13.0. + * We have no idea what can be done on our side. + */ y1=Y/blockTr; y2=Y%blockTr; @@ -937,7 +940,7 @@ void InitDmatrix(void) // initialize sizes of D and D2 matrices if (reduced_FFT) { D2sizeY=gridY/2; - D2sizeZ=gridZ/2; + // D2sizeZ=gridZ/2; DsizeY=gridY/2+1; DsizeZ=gridZ/2+1; nnn=1; @@ -946,7 +949,7 @@ void InitDmatrix(void) } else { D2sizeY=DsizeY=gridY; - D2sizeZ=DsizeZ=gridZ; + DsizeZ=gridZ; // also =D2sizeZ nnn=2; jstart=1-boxY; kstart=1-boxZ; diff --git a/src/interaction.c b/src/interaction.c index c3d08b5c..515ef0d2 100644 --- a/src/interaction.c +++ b/src/interaction.c @@ -1,7 +1,7 @@ /* FILE : interaction.c * Descr: the functions used to calculate the interaction term * - * Copyright (C) 2011-2013 ADDA contributors + * Copyright (C) 2011-2014 ADDA contributors * This file is part of ADDA. * * ADDA is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as @@ -18,10 +18,12 @@ // project headers #include "cmplx.h" #include "comm.h" -#include "float.h" // for DBL_EPSILON #include "io.h" #include "memory.h" #include "vars.h" +// system headers +#include // for DBL_EPSILON +#include // SEMI-GLOBAL VARIABLES @@ -117,7 +119,7 @@ void name##_real(const double qvec_in[restrict 3],doublecomplex result[static re void name##_real(const double qvec_in[restrict 3],doublecomplex result[static restrict 6]) { \ double qvec[3]; \ vCopy(qvec_in,qvec); \ - func(qvec,result,true,arg); } + func(qvec,result,false,arg); } // wrapper for , based on real input; arguments are described in .h file # define REAL_WRAPPER_REFL(name) \ @@ -700,9 +702,9 @@ static inline void InterTerm_nloc_both(double qvec[static 3],doublecomplex resul PRINT_GVAL; } -// wrappers both for nloc and nloc0 -WRAPPERS_INTER_3(InterTerm_nloc,InterTerm_nloc_both,true) -WRAPPERS_INTER_3(InterTerm_nloc0,InterTerm_nloc_both,false) +// wrappers both for nloc and nloc_av +WRAPPERS_INTER_3(InterTerm_nloc,InterTerm_nloc_both,false) +WRAPPERS_INTER_3(InterTerm_nloc_av,InterTerm_nloc_both,true) //===================================================================================================================== @@ -1357,7 +1359,7 @@ void InitInteraction(void) SET_FUNC_POINTERS(InterTerm,igt_so); break; case G_NLOC: SET_FUNC_POINTERS(InterTerm,nloc); break; - case G_NLOC0: SET_FUNC_POINTERS(InterTerm,nloc0); break; + case G_NLOC_AV: SET_FUNC_POINTERS(InterTerm,nloc_av); break; case G_SO: if (InteractionRealArgs) PrintError("'-int so' does not support calculation of interaction tensor for " "arbitrary real arguments"); diff --git a/src/param.c b/src/param.c index 81486986..15702e97 100644 --- a/src/param.c +++ b/src/param.c @@ -3,7 +3,7 @@ * Descr: initialization, parsing and handling of input parameters; also printout general information; contains file * locking routines * - * Copyright (C) 2006-2013 ADDA contributors + * Copyright (C) 2006-2014 ADDA contributors * This file is part of ADDA. * * ADDA is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as @@ -463,7 +463,7 @@ static struct opt_struct options[]={ #endif "'zero' is a zero vector,\n" "Default: auto",UNDEF,NULL}, - {PAR(int),"{fcd|fcd_st|igt [ []]|igt_so|nloc |nloc0 |poi|so}", + {PAR(int),"{fcd|fcd_st|igt [ []]|igt_so|nloc |nloc_av |poi|so}", "Sets prescription to calculate the interaction term.\n" "'fcd' - Filtered Coupled Dipoles - requires dpl to be larger than 2.\n" "'fcd_st' - static (long-wavelength limit) version of FCD.\n" @@ -474,9 +474,9 @@ static struct opt_struct options[]={ "!!! 'igt' relies on Fortran sources that were disabled at compile time.\n" #endif "'igt_so' - approximate evaluation of IGT using second order of kd approximation.\n" - "'nloc' - non-local interaction of two Gaussian dipole densities (averaged over the cube volume), is the " + "'nloc' - non-local interaction of two Gaussian dipole densities (based on point value of Gh), is the " "width of the latter in um (must be non-negative).\n" - "'nloc0' - same as 'nloc' but based on point value of Gh.\n" + "'nloc_av' - same as 'nloc' but based on averaging over the cube volume.\n" "'poi' - (the simplest) interaction between point dipoles.\n" "'so' - under development and incompatible with '-anisotr'.\n" #ifdef SPARSE @@ -549,7 +549,7 @@ static struct opt_struct options[]={ "respectively.\n" "Examples: 1 (one integration with no multipliers),\n" " 6 (two integration with cos(2*phi) and sin(2*phi) multipliers).",1,NULL}, - {PAR(pol),"{cldr|cm|dgf|fcd|igt_so|lak|ldr [avgpol]|nloc |nloc0 |rrc|so}", + {PAR(pol),"{cldr|cm|dgf|fcd|igt_so|lak|ldr [avgpol]|nloc |nloc_av |rrc|so}", "Sets prescription to calculate the dipole polarizability.\n" "'cldr' - Corrected LDR (see below), incompatible with '-anisotr'.\n" "'cm' - (the simplest) Clausius-Mossotti.\n" @@ -559,8 +559,9 @@ static struct opt_struct options[]={ "'lak' - (by Lakhtakia) exact integration of Green's Tensor over a sphere.\n" "'ldr' - Lattice Dispersion Relation, optional flag 'avgpol' can be added to average polarizability over " "incident polarizations.\n" - "'nloc' - non-local (Gaussian dipole density), is the width of the latter in um (must be non-negative).\n" - "'nloc0' - same as 'nloc' but based on lattice sums of Gh.\n" + "'nloc' - non-local (Gaussian dipole density, based on lattice sums), is the width of the latter in um " + "(must be non-negative).\n" + "'nloc_av' - same as 'nloc' but based on averaging of Gh over the dipole volume.\n" "'rrc' - Radiative Reaction Correction (added to CM).\n" "'so' - under development and incompatible with '-anisotr'.\n" "Default: ldr (without averaging).",UNDEF,NULL}, @@ -1190,9 +1191,9 @@ PARSE_FUNC(int) TestNonNegative(nloc_Rp,"Gaussian width"); noExtraArgs=false; } - else if (strcmp(argv[1],"nloc0")==0) { - IntRelation=G_NLOC0; - if (Narg!=2) NargErrorSub(Narg,"int nloc0","1"); + else if (strcmp(argv[1],"nloc_av")==0) { + IntRelation=G_NLOC_AV; + if (Narg!=2) NargErrorSub(Narg,"int nloc_av","1"); ScanDoubleError(argv[2],&nloc_Rp); TestNonNegative(nloc_Rp,"Gaussian width"); noExtraArgs=false; @@ -1340,9 +1341,9 @@ PARSE_FUNC(pol) TestNonNegative(polNlocRp,"Gaussian width"); noExtraArgs=false; } - else if (strcmp(argv[1],"nloc0")==0) { - PolRelation=POL_NLOC0; - if (Narg!=2) NargErrorSub(Narg,"pol nloc0","1"); + else if (strcmp(argv[1],"nloc_av")==0) { + PolRelation=POL_NLOC_AV; + if (Narg!=2) NargErrorSub(Narg,"pol nloc_av","1"); ScanDoubleError(argv[2],&polNlocRp); TestNonNegative(polNlocRp,"Gaussian width"); noExtraArgs=false; @@ -1533,7 +1534,7 @@ PARSE_FUNC(test) } PARSE_FUNC(V) { - char copyright[]="\n\nCopyright (C) 2006-2013 ADDA contributors\n" + char copyright[]="\n\nCopyright (C) 2006-2014 ADDA contributors\n" "This program is free software; you can redistribute it and/or modify it under the terms of the GNU General " "Public License as published by the Free Software Foundation; either version 3 of the License, or (at your " "option) any later version.\n\n" @@ -1808,6 +1809,17 @@ static void RemoveLockFile(FILEHANDLE fd ONLY_FOR_LOCK,const char * restrict fna //====================================================================================================================== +static void UpdateSymVec(const double a[static 3]) +// tests whether vector a satisfies a number of symmetries (with round-off errors) and cancels the failing symmetries +{ + if (fabs(a[0])>ROUND_ERR) symX=false; + if (fabs(a[1])>ROUND_ERR) symY=false; + if (fabs(a[2])>ROUND_ERR) symZ=false; + if (!vAlongZ(a)) symR=false; +} + +//====================================================================================================================== + void InitVariables(void) // some defaults are specified also in const.h { @@ -1972,6 +1984,11 @@ void VariablesInterconnect(void) } if (ScatRelation==SQ_FINDIP && calc_Cext) calc_Cabs=true; if (IntRelation==G_SO) reduced_FFT=false; + if (IntRelation==G_SO) { + reduced_FFT=false; + // this limitation is due to assumption of reciprocity in DecayCross() + if (beamtype==B_DIPOLE) PrintError("'-beam dipole' and '-int so' can not be used together"); + } /* TO ADD NEW INTERACTION FORMULATION * If the new Green's tensor is non-symmetric (which is very unlikely) add it to the definition of reduced_FFT */ @@ -2113,17 +2130,13 @@ void VariablesInterconnect(void) // initialize averaging over orientation if (orient_avg) { ReadAvgParms(avg_parms); - if (sym_type==SYM_AUTO) sym_type=SYM_NO; + symX=symY=symZ=symR=false; avg_inc_pol=true; } - else { - // else - initialize rotation stuff + else { // initialize rotation stuff and test symmetries of the beam in particle reference frame InitRotation(); - /* if not default incidence (generally, along z-axis), break the symmetry completely. This can be improved to - * account for some special cases, however, then symmetry of Gaussian beam should be treated more thoroughly - * than now. - */ - if (!vAlongZ(prop) && sym_type==SYM_AUTO) sym_type=SYM_NO; + UpdateSymVec(prop); + if (beam_asym) UpdateSymVec(beam_center); } ipr_required=(IterMethod==IT_BICGSTAB || IterMethod==IT_CGNR); /* TO ADD NEW ITERATIVE SOLVER @@ -2143,6 +2156,8 @@ void FinalizeSymmetry(void) { // finalize symmetries if (sym_type==SYM_NO) symX=symY=symZ=symR=false; else if (sym_type==SYM_ENF) symX=symY=symZ=symR=true; + // test based on SR^2 = SX*SY; uses handmade XOR + if (symR && ((symX&&!symY) || (symY&&!symX))) LogError(ONE_POS,"Inconsistency in internally defined symmetries"); // additional tests in case of two polarization runs if (!(symR && !scat_grid)) { if (beamtype==B_READ && beam_fnameX==NULL) @@ -2367,10 +2382,12 @@ void PrintInfo(void) if (avg_inc_pol) fprintf(logfile," (averaged over incident polarization)"); fprintf(logfile,"\n"); break; - case POL_NLOC: fprintf(logfile,"'Non-local' (averaged, Gaussian width Rp="GFORMDEF")\n",polNlocRp); break; - case POL_NLOC0: + case POL_NLOC: fprintf(logfile,"'Non-local' (based on lattice sum, Gaussian width Rp="GFORMDEF")\n",polNlocRp); break; + case POL_NLOC_AV: + fprintf(logfile,"'Non-local' (averaged, Gaussian width Rp="GFORMDEF")\n",polNlocRp); + break; case POL_RRC: fprintf(logfile,"'Radiative Reaction Correction'\n"); break; case POL_SO: fprintf(logfile,"'Second Order'\n"); break; } @@ -2397,12 +2414,8 @@ void PrintInfo(void) else fprintf(logfile,"for distance < "GFORMDEF" dipole sizes)\n",igt_lim); break; case G_IGT_SO: fprintf(logfile,"'Integrated Green's tensor [approximation O(kd^2)]'\n"); break; - case G_NLOC: - fprintf(logfile,"'Non-local interaction' (averaged, Gaussian width Rp="GFORMDEF")\n",nloc_Rp); - break; - case G_NLOC0: - fprintf(logfile,"'Non-local interaction' (point-value, Gaussian width Rp="GFORMDEF")\n",nloc_Rp); - break; + case G_NLOC: fprintf(logfile,"'Non-local' (point-value, Gaussian width Rp="GFORMDEF")\n",nloc_Rp); break; + case G_NLOC_AV: fprintf(logfile,"'Non-local' (averaged, Gaussian width Rp="GFORMDEF")\n",nloc_Rp); break; case G_POINT_DIP: fprintf(logfile,"'as Point dipoles'\n"); break; case G_SO: fprintf(logfile,"'Second Order'\n"); break; } @@ -2456,9 +2469,17 @@ void PrintInfo(void) */ // log Symmetry options switch (sym_type) { - case SYM_AUTO: break; // do not print anything in this case - case SYM_NO: fprintf(logfile,"No symmetries are used\n"); break; - case SYM_ENF: fprintf(logfile,"Symmetry is enforced by user (warning!)\n"); break; + case SYM_AUTO: + fprintf(logfile,"Symmetries: "); + if (symX) fprintf(logfile,"X"); + if (symY) fprintf(logfile,"Y"); + if (symZ) fprintf(logfile,"Z"); + if (symR) fprintf(logfile,"R"); + if (!(symX||symY||symZ||symR)) fprintf(logfile,"none"); + fprintf(logfile,"\n"); + break; + case SYM_NO: fprintf(logfile,"Symmetries: cancelled by user\n"); break; + case SYM_ENF: fprintf(logfile,"Symmetries: enforced by user (warning!)\n"); break; } // log optimization method if (save_memory) fprintf(logfile,"Optimization is done for minimum memory usage\n"); diff --git a/src/somnec.c b/src/somnec.c index 052305e9..6ff378ae 100644 --- a/src/somnec.c +++ b/src/somnec.c @@ -6,7 +6,7 @@ * This code is incorporated into ADDA with several changes, which are explicitly indicated by comments. Those include: * - no generation of interpolation grid, only single run * - numerical precision was changed to double - * - conjugation (that was in plance to couple with other parts of nec2 code) was removed + * - conjugation (that was in place to couple with other parts of nec2 code) was removed */ /* TODO: Systematic accuracy study of this code is required. At least 7 digits of precision are desired (for test runs) diff --git a/src/timing.c b/src/timing.c index c14ebac5..ca88d891 100644 --- a/src/timing.c +++ b/src/timing.c @@ -2,7 +2,7 @@ * $Date:: $ * Descr: basic timing and statistics routines * - * Copyright (C) 2006,2008-2013 ADDA contributors + * Copyright (C) 2006,2008-2014 ADDA contributors * This file is part of ADDA. * * ADDA is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as @@ -21,6 +21,7 @@ #include "io.h" #include "vars.h" // system headers +#include #include #include @@ -99,6 +100,7 @@ void FinalStatistics(void) // print final output and statistics { time_t wt_end; + double totTime; TIME_TYPE Timing_TotalTime; // wait for all processes to show correct execution time @@ -122,16 +124,22 @@ void FinalStatistics(void) TotalIter,TotalMatVec,nTheta,TotalEFieldPlane); } fprintf(logfile, - "Total wall time: %.0f\n",difftime(wt_end,wt_start)); - fprintf(logfile, + "Total wall time: %.0f\n",totTime=difftime(wt_end,wt_start)); #ifdef ADDA_MPI + fprintf(logfile, "--Everything below is also wall times--\n" - "Time since MPI_Init: "FFORMT"\n", -#else - "--Everything below is processor times--\n" - "Total time: "FFORMT"\n", + "Time since MPI_Init: "FFORMT"\n",TO_SEC(Timing_TotalTime)); +#else // standard clock + fprintf(logfile, + "--Everything below is processor times--\n"); + /* Here we test for possible overflow of clock. If clock_t is only 4 bytes (e.g. long) and CLOCLS_PER_SEC = 10^6 + * (not 1000), the overflow is expected whenever total time is larger than 72 min. + */ + if (CLOCKS_PER_SEC*totTime > pow(256,sizeof(clock_t))-1) fprintf(logfile, + "--(some values are affected by timer overflow)--\n"); + fprintf(logfile, + "Total time: "FFORMT"\n",TO_SEC(Timing_TotalTime)); #endif - TO_SEC(Timing_TotalTime)); fprintf(logfile, " Initialization time: "FFORMT"\n",TO_SEC(Timing_Init)); if (!prognosis) { diff --git a/src/vars.c b/src/vars.c index 2e1c4fb5..f5b48d6c 100644 --- a/src/vars.c +++ b/src/vars.c @@ -5,7 +5,7 @@ * 'Global' means used in three or more source files. Variables that are used in only two source files are called * 'semi-global' and not listed here. They are defined in one file and referenced with 'extern' in another one. * - * Copyright (C) 2006-2013 ADDA contributors + * Copyright (C) 2006-2014 ADDA contributors * This file is part of ADDA. * * ADDA is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as @@ -35,8 +35,8 @@ enum inter IntRelation; // type of formula for interaction term enum pol PolRelation; // type of formula for self-term (polarizability relation) enum beam beamtype; // type of incident beam -// symmetries - // symmetries of reflection relative to the planes perpendicular to x, y, and z axes. Only Y is actually used +// symmetries (in particle reference frame) + // symmetries of reflection relative to the planes perpendicular to x, y, and z axes bool symX,symY,symZ; bool symR; // symmetry of 90-degrees rotation about z axes @@ -126,6 +126,7 @@ TIME_TYPE Timing_EField, // time for calculating scattered fields bool surface; // whether nearby surface is present enum refl ReflRelation; // method to calculate reflected Green's tensor doublecomplex msub; // complex refractive index of the substrate +double inc_scale; // scale to account for irradiance of the incident beam - 1/Re(msub) bool msubInf; // whether msub is infinite (perfectly reflecting surface) double hsub; // height of particle center above surface /* Propagation (phase) directions of secondary incident beams above (A) and below (B) the surface (unit vectors) diff --git a/src/vars.h b/src/vars.h index 95421f57..0e7bf717 100644 --- a/src/vars.h +++ b/src/vars.h @@ -5,7 +5,7 @@ * 'Global' means used in three or more source files. Variables that are used in only two source files are called * 'semi-global' and not listed here. They are defined in one file and referenced with 'extern' in another one. * - * Copyright (C) 2006-2013 ADDA contributors + * Copyright (C) 2006-2014 ADDA contributors * This file is part of ADDA. * * ADDA is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as @@ -88,7 +88,7 @@ extern TIME_TYPE Timing_EField,Timing_FileIO,Timing_Integration,tstart_main; extern bool surface,msubInf; extern enum refl ReflRelation; extern doublecomplex msub; -extern double hsub,prIncRefl[3],prIncTran[3]; +extern double inc_scale,hsub,prIncRefl[3],prIncTran[3]; #ifndef SPARSE //These variables are exclusive to the FFT mode diff --git a/tests/2exec/comp2exec b/tests/2exec/comp2exec index 293fa898..82aaa0a1 100755 --- a/tests/2exec/comp2exec +++ b/tests/2exec/comp2exec @@ -83,8 +83,8 @@ fi if [ -n "$SURF_EXT" ]; then DEFSUITE=suite_surf - EXECREF="$EXECREF -surf 10 2 0.1" - EXECTEST="$EXECTEST -surf 10 2 0.1" + EXECREF="$EXECREF -surf 4 2 0.1" + EXECTEST="$EXECTEST -surf 4 2 0.1" fi if [ -n "$SURF_STANDARD" ]; then DEFSUITE=suite_surf @@ -194,7 +194,7 @@ function mycmp { fi igndiff $1 $2 "^Usage: '.*'|^Type '.*' for details" "$CUT" elif [ "$base" == "log" ]; then - IGNORE="^Generated by ADDA v\.|^command: '.*'" + IGNORE="^Generated by ADDA v\.|^command: '.*'|^Symmetr|^No symmetries" if [ $MODE == "mpi_seq" ]; then IGNORE="$IGNORE|^The program was run on:|^(M|Total m|Maximum m|Additional m)emory usage|^The FFT grid is:" elif [ $MODE == "ocl_seq" ]; then diff --git a/tests/2exec/suite b/tests/2exec/suite index 42011067..6e05bef7 100644 --- a/tests/2exec/suite +++ b/tests/2exec/suite @@ -125,8 +125,8 @@ all -int igt 3 0.01 ;mgn; all -int igt_so ;mgn; all -int nloc 0.1 ;mgn; all -int nloc 1 ;mgn; -all -int nloc0 0.1 ;mgn; -all -int nloc0 1 ;mgn; +all -int nloc_av 0.1 ;mgn; +all -int nloc_av 1 ;mgn; all -int poi ;mgn; all -int so ;mgn; @@ -170,6 +170,7 @@ all -opt speed ;mgn; all -opt mem ;mgn; all -h orient +all -orient 30 0 0 ;mgn; all -orient 10 20 30 ;se; ;mgn; all -orient 10 20 30 ;se; ;mgn; ;p; -scat_matr both all -orient avg ;se; ;mg4n; @@ -189,8 +190,8 @@ all -pol ldr ;p; ;mgn; all -pol ldr avgpol ;p; ;mgn; all -pol nloc 0.1 ;mgn; all -pol nloc 1 ;mgn; -all -pol nloc0 0.1 ;mgn; -all -pol nloc0 1 ;mgn; +all -pol nloc_av 0.1 ;mgn; +all -pol nloc_av 1 ;mgn; all -pol rrc ;mgn; all -pol so ;p; ;mgn; @@ -200,6 +201,8 @@ all -prognosis all -h prop all -prop 5 1 3 ;se; ;mgn; all -prop 0 0 -1 ;mgn; +all -prop 1 0 0 ;mgn; +all -prop 0 1 0 ;mgn; all -h recalc_resid all -recalc_resid ;mgn; diff --git a/tests/2exec/suite_sparse b/tests/2exec/suite_sparse index f8114318..e646d2bc 100644 --- a/tests/2exec/suite_sparse +++ b/tests/2exec/suite_sparse @@ -110,8 +110,8 @@ all -int igt 3 0.01 ;mg4n; all -int igt_so ;mgn; all -int nloc 0.1 ;mgn; all -int nloc 1 ;mgn; -all -int nloc0 0.1 ;mgn; -all -int nloc0 1 ;mgn; +all -int nloc_av 0.1 ;mgn; +all -int nloc_av 1 ;mgn; all -int poi ;mgn; all -int so ;mgn; @@ -155,6 +155,7 @@ all -opt speed ;mgn; all -opt mem ;mgn; all -h orient +all -orient 30 0 0 ;mgn; all -orient 10 20 30 ;se; ;mn; all -orient 10 20 30 ;se; ;mn; ;p; -scat_matr both all -orient avg ;se; ;mn; @@ -173,8 +174,8 @@ all -pol ldr ;p; ;mgn; all -pol ldr avgpol ;p; ;mgn; all -pol nloc 0.1 ;mgn; all -pol nloc 1 ;mgn; -all -pol nloc0 0.1 ;mgn; -all -pol nloc0 1 ;mgn; +all -pol nloc_av 0.1 ;mgn; +all -pol nloc_av 1 ;mgn; all -pol rrc ;mgn; all -pol so ;p; ;mgn; @@ -184,6 +185,8 @@ all -prognosis ;g; all -h prop all -prop 5 1 3 ;se; ;mn; all -prop 0 0 -1 ;mgn; +all -prop 1 0 0 ;mgn; +all -prop 0 1 0 ;mgn; all -h recalc_resid all -recalc_resid ;mgn; diff --git a/tests/2exec/suite_surf b/tests/2exec/suite_surf index 385d8c4c..e8e443f8 100644 --- a/tests/2exec/suite_surf +++ b/tests/2exec/suite_surf @@ -117,8 +117,8 @@ all -int igt 3 0.01 ;mgn; all -int igt_so ;mgn; all -int nloc 0.1 ;mgn; all -int nloc 1 ;mgn; -all -int nloc0 0.1 ;mgn; -all -int nloc0 1 ;mgn; +all -int nloc_av 0.1 ;mgn; +all -int nloc_av 1 ;mgn; all -int poi ;mgn; all -int so ;mgn; @@ -160,6 +160,7 @@ all -opt mem ;mgn; all -h orient # changing particle orientation is not yet suppoted with surf +#all -orient 30 0 0 ;mgn; #all -orient 10 20 30 ;se; ;mgn; #all -orient 10 20 30 ;se; ;mgn; ;p; -scat_matr both #all -orient avg ;se; ;mg4n; @@ -181,8 +182,8 @@ all -pol ldr ;p; ;mgn; all -pol ldr avgpol ;p; ;mgn; all -pol nloc 0.1 ;mgn; all -pol nloc 1 ;mgn; -all -pol nloc0 0.1 ;mgn; -all -pol nloc0 1 ;mgn; +all -pol nloc_av 0.1 ;mgn; +all -pol nloc_av 1 ;mgn; all -pol rrc ;mgn; all -pol so ;p; ;mgn; @@ -192,6 +193,9 @@ all -prognosis all -h prop all -prop 5 1 3 ;se; ;mgn; all -prop 0 0 -1 ;mgn; +#for grazing incidence very small z-component is required +all -prop 1 0 -1e-16 ;mgn; +all -prop 0 1 -1e-16 ;mgn; all -h recalc_resid all -recalc_resid ;mgn; @@ -225,20 +229,21 @@ all -h scat_plane # for equivalent runs with surface we additionally add -yz, which is incompatible with the following #all -scat_plane ;se; ;mgn; +# below "-size 2" is added to some shapes to fit them near the surface all -h shape all -h shape axisymmetric all -shape axisymmetric 196.txt ;mgn; all -h shape bicoated -all -shape bicoated 3 0.5 ;2mgn; +all -shape bicoated 3 0.5 ;2mgn; -size 2 all -h shape biellipsoid -all -shape biellipsoid 0.5 1.5 0.75 0.5 1.5 ;2mgn; +all -shape biellipsoid 0.5 1.5 0.75 0.5 1.5 ;2mgn; -size 2 all -h shape bisphere -all -shape bisphere 2 ;mgn; +all -shape bisphere 2 ;mgn; -size 2 all -h shape box all -shape box ;mgn; all -shape box 0.5 1.5 ;mgn; all -h shape capsule -all -shape capsule 1.5 ;mgn; +all -shape capsule 1.5 ;mgn; -size 2 all -h shape chebyshev all -shape chebyshev 0.3 5 ;mgn; all -h shape coated diff --git a/win32/README b/win32/README index 8047a46a..0d2db468 100644 --- a/win32/README +++ b/win32/README @@ -1,4 +1,6 @@ -Additionally to ADDA executables, this folder contains all required DLLs. Hence, these executables are ready to run. +This folder contains ADDA executables for 32-bit Windows and all required DLLs. Hence, these executables are ready to +run. However, all auxilliary files, like the manual or sample input files, are supplied with the main ADDA package, +which should be obtained separately. Executables of misc/ packages are located in separate folders for convenience, but they may also require some of these DLLs. 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complex not required --- src/GenerateB.c | 26 +++++++++++++------------- src/cmplx.h | 5 ++--- src/const.h | 2 ++ src/crosssec.c | 6 +++--- 4 files changed, 20 insertions(+), 19 deletions(-) diff --git a/src/GenerateB.c b/src/GenerateB.c index 08a466f9..7cc3cec9 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -253,6 +253,7 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light doublecomplex v1[3],v2[3],v3[3],gt[6]; double ro2,ro4,ro; double x,y,z,x2_s,xy_s; + double td1, td2, td3, td4, td5, td6, td7; doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp,eps_ambient; const double *ex; // coordinate axis of the beam reference frame double ey[3],tv1[3],tv2[3],tv3[3]; @@ -455,16 +456,16 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light ReadField(fname,b); return; case B_ELECTRON: - t1 = (el_energy * keV * i_c0 * i_c0 * i_electron_mass) + 1; - t1 *= t1; - t2 = 1.0 - 1.0/t1; - t1 = c0 * cSqrtCut(t2); // electron velocity in m/s - t2 = cSqrtCut(1 - t1*t1*i_c0*i_c0*eps_ambient); - t2 = 1.0 / t2; /* gamma, Lorentz contraction factor !! actually need velocity of light + td1 = (el_energy * keV * i_c0 * i_c0 * i_electron_mass) + 1; + td1 *= td1; + td2 = 1.0 - 1.0/td1; + td1 = c0 * cSqrtCut(td2); // electron velocity in m/s + td2 = sqrt(1 - td1*td1*i_c0*i_c0*eps_ambient); + td2 = 1.0 / td2; /* gamma, Lorentz contraction factor !! actually need velocity of light * in material, i.e epsilon/c_0^2 instead of ic_0^2 */ - t3 = c0 * WaveNum * 1e6; // omega - t4 = 2*electron_charge * t3 / (t1*t1 * t2*eps_ambient); // prefactor for E(r, omega) + td3 = c0 * WaveNum * 1e6; // omega + td4 = INV_PI*0.5*i_epsilon_0*electron_charge * td3 / (td1*td1 * td2*eps_ambient); // prefactor for E(r, omega) for (i=0;i Date: Tue, 3 Mar 2020 15:58:04 +0700 Subject: [PATCH 07/80] Update .gitignore --- .gitignore | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 538be38a..dc345aa4 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,6 @@ # This is currently empty. If you need some ignores, which are specific to your workflow (e.g. IDE), consider # including them into $GIT_DIR/info/exclude (in this repository) or globally into $XDG_CONFIG_HOME/git/ignore -# See https://git-scm.com/docs/gitignore \ No newline at end of file +# See https://git-scm.com/docs/gitignore +src/.settings/language.settings.xml +src/.cproject +src/.project From 156099d5265d9e4ca2085f3b4599745ebfd53724 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Fri, 6 Mar 2020 13:36:59 +0700 Subject: [PATCH 08/80] Update .gitignore --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index dc345aa4..1078f789 100644 --- a/.gitignore +++ b/.gitignore @@ -4,3 +4,4 @@ src/.settings/language.settings.xml src/.cproject src/.project +*.prefs From 444207ca586b3291a926f7b036cc7edc69d22757 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Thu, 26 Mar 2020 13:37:47 +0700 Subject: [PATCH 09/80] Revert "Update .gitignore" This reverts commit 156099d5265d9e4ca2085f3b4599745ebfd53724. --- .gitignore | 1 - 1 file changed, 1 deletion(-) diff --git a/.gitignore b/.gitignore index 1078f789..dc345aa4 100644 --- a/.gitignore +++ b/.gitignore @@ -4,4 +4,3 @@ src/.settings/language.settings.xml src/.cproject src/.project -*.prefs From 37bb556e4d5e019623748809dc2c6b6802b44a5b Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Thu, 26 Mar 2020 13:37:56 +0700 Subject: [PATCH 10/80] Revert "Update .gitignore" This reverts commit c435482999c6084a569fe01cfb3078b0cfb6f2b7. --- .gitignore | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/.gitignore b/.gitignore index dc345aa4..538be38a 100644 --- a/.gitignore +++ b/.gitignore @@ -1,6 +1,3 @@ # This is currently empty. If you need some ignores, which are specific to your workflow (e.g. IDE), consider # including them into $GIT_DIR/info/exclude (in this repository) or globally into $XDG_CONFIG_HOME/git/ignore -# See https://git-scm.com/docs/gitignore -src/.settings/language.settings.xml -src/.cproject -src/.project +# See https://git-scm.com/docs/gitignore \ No newline at end of file From ef325e17b7569dad55f29be1ee2406839cccdb08 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Fri, 10 Apr 2020 20:23:26 +0700 Subject: [PATCH 11/80] Added beam of an electron --- src/GenerateB.c | 69 ++++++++++++++++++++++++++++++++++++++++++++----- src/const.h | 1 + src/param.c | 5 ++++ 3 files changed, 68 insertions(+), 7 deletions(-) diff --git a/src/GenerateB.c b/src/GenerateB.c index 66f1f3f4..7916e21e 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -70,6 +70,8 @@ static double scale_x,scale_z; // multipliers for scaling coordinates static doublecomplex ki,kt; // abs of normal components of k_inc/k0, and ktran/k0 static doublecomplex ktVec[3]; // k_tran/k0 static double p0; // amplitude of the incident dipole moment +static double e_energy; // kinetic energy of the electron +static doublecomplex m_host; // refractive index of the host medium /* TO ADD NEW BEAM * Add here all internal variables (beam parameters), which you initialize in InitBeam() and use in GenerateB() * afterwards. If you need local, intermediate variables, put them into the beginning of the corresponding function. @@ -186,6 +188,21 @@ void InitBeam(void) "\tCenter position: "GFORMDEF3V,w0,s,COMP3V(beam_center_0)); } return; + case B_ELECTRON: + if (surface) PrintError("Currently, electron incident beam is not supported for '-surf'"); + // initialize parameters + e_energy=beam_pars[0]; + TestPositive(e_energy,"kinetic energy of the electron"); + beam_center_0[0] = beam_pars[1]; + beam_center_0[1] = beam_pars[2]; + beam_center_0[2] = 0; + m_host = beam_pars[3] + 0*I; //complex number in the future + scale_x = 1e-4; //um/Ñm + scale_z = 1e-4; //um/Ñm + TestPositive(creal(m_host),"refractive index of the host medium"); + symX = symY = symZ = symR = false; // symmetry is unlikely to happen + if (IFROOT) sprintf(beam_descr,"electron with energy %g keV in host medium with m_host=%g moving through (%g,%g,0)",e_energy,creal(m_host),COMP3V(beam_center_0)); + return; case B_READ: // the safest is to assume cancellation of all symmetries symX=symY=symZ=symR=false; @@ -231,13 +248,18 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light size_t i,j; doublecomplex psi0,Q,Q2; doublecomplex v1[3],v2[3],v3[3],gt[6]; - double ro2,ro4; - double x,y,z,x2_s,xy_s; + double ro,ro2,ro4; + double x,y,z,x2_s,xy_s,x0,y0,z0; doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp; const double *ex; // coordinate axis of the beam reference frame double ey[3]; double r1[3]; const char *fname; + double omega; + doublecomplex eps_omega, v_electron, gamma_eps; + const double q_electron = -4.803204673e-10; //electric charge of an electron, esu + const double c_light = 29979245800; //speed of light in vacuum, cm/s + const double e_energy_rest = 510.99895; //Electron rest mass, keV /* TO ADD NEW BEAM * Add here all intermediate variables, which are used only inside this function. You may as well use 't1'-'t8' * variables defined above. @@ -433,6 +455,39 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light } } return; + case B_ELECTRON: + x0 = beam_center_0[0]; + y0 = beam_center_0[1]; + z0 = beam_center_0[2]; + omega = WaveNum*c_light; + eps_omega = m_host*m_host; + v_electron = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); + gamma_eps = 1/csqrt(1-pow((v_electron/c_light),2)*eps_omega); + + t1 = 2*q_electron*omega/(eps_omega*v_electron*v_electron*gamma_eps); + t2 = omega/v_electron; + t3 = omega/(gamma_eps*v_electron); + + for (i=0;i ","Field of an electron moving along z-axis through " + "point (,,0) (in laboratory reference frame) in the host medium with real refractive index " + ". Energy argument is in keV, all coordinate arguments are in um. Orientation of " + "the beam is determined by -prop command line option. Implies '-scat_matr none'. Currently does not " + "support '-surf'.",4,B_ELECTRON}, {"barton5"," [ ]","5th order approximation of the Gaussian beam (by Barton). The beam width is " "obligatory and x, y, z coordinates of the center of the beam (in laboratory reference frame) are optional " "(zero, by default). All arguments are in um. This is recommended option for simulation of the Gaussian beam.", From da7f49639afc59286251c3922b3264c52c262ad3 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Thu, 23 Apr 2020 18:29:20 +0700 Subject: [PATCH 12/80] added fortran library for Bessel functions calculation --- src/GenerateB.c | 67 +- src/Makefile | 5 +- src/fort/special_functions.f90 | 25413 +++++++++++++++++++++++++++++++ src/param.c | 2 +- 4 files changed, 25456 insertions(+), 31 deletions(-) create mode 100644 src/fort/special_functions.f90 diff --git a/src/GenerateB.c b/src/GenerateB.c index 7916e21e..71dbdd53 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -36,6 +36,7 @@ // system headers #include #include +#include // SEMI-GLOBAL VARIABLES @@ -46,6 +47,8 @@ extern const char *beam_fnameY; extern const char *beam_fnameX; extern const opt_index opt_beam; +extern void cik01_(doublecomplex *z, doublecomplex *cbi0, doublecomplex *cdi0, doublecomplex *cbi1, doublecomplex *cdi1, doublecomplex *cbk0, doublecomplex *cdk0, doublecomplex *cbk1, doublecomplex *cdk1); + // used in CalculateE.c double C0dipole,C0dipole_refl; // inherent cross sections of exciting dipole (in free space and addition due to surface) @@ -72,6 +75,17 @@ static doublecomplex ktVec[3]; // k_tran/k0 static double p0; // amplitude of the incident dipole moment static double e_energy; // kinetic energy of the electron static doublecomplex m_host; // refractive index of the host medium +static doublecomplex eps_omega;// dielectric permittivity of the host medium +static doublecomplex gamma_eps;// gamma-epsilon is same as Lorentz factor, except the speed of light is the speed of light in the medium +static doublecomplex gamma_eps_inv;// 1/gamma_eps +static double omega; // angular frequency +static double v_electron; // speed of the electron +static doublecomplex e_inc_pr; // prefactor in the incident field of the electron +static doublecomplex e_om_v; // prefactor in an argument of a phase exponent in the incident field of the electron +static doublecomplex e_om_gv; // prefactor in an argument of the Bessel_K in the incident field of the electron +const double q_electron = -4.803204673e-10; //electric charge of an electron, esu +const double c_light = 29979245800; //speed of light in vacuum, cm/s +const double e_energy_rest = 510.99895; //Electron rest mass, keV /* TO ADD NEW BEAM * Add here all internal variables (beam parameters), which you initialize in InitBeam() and use in GenerateB() * afterwards. If you need local, intermediate variables, put them into the beginning of the corresponding function. @@ -197,9 +211,18 @@ void InitBeam(void) beam_center_0[1] = beam_pars[2]; beam_center_0[2] = 0; m_host = beam_pars[3] + 0*I; //complex number in the future - scale_x = 1e-4; //um/Ñm scale_z = 1e-4; //um/Ñm TestPositive(creal(m_host),"refractive index of the host medium"); + omega = WaveNum*c_light*scale_z; + printf("Omega = %g\n", omega); + eps_omega = m_host*m_host; + v_electron = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); + gamma_eps_inv = csqrt(1-pow((v_electron/c_light),2)*eps_omega); + gamma_eps = 1/gamma_eps_inv; + e_inc_pr = 2*q_electron*omega/(eps_omega*v_electron*v_electron*gamma_eps); + e_om_v = omega/v_electron; + e_om_gv = omega/(gamma_eps*v_electron); + symX = symY = symZ = symR = false; // symmetry is unlikely to happen if (IFROOT) sprintf(beam_descr,"electron with energy %g keV in host medium with m_host=%g moving through (%g,%g,0)",e_energy,creal(m_host),COMP3V(beam_center_0)); return; @@ -249,17 +272,12 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light doublecomplex psi0,Q,Q2; doublecomplex v1[3],v2[3],v3[3],gt[6]; double ro,ro2,ro4; - double x,y,z,x2_s,xy_s,x0,y0,z0; + double x,y,z,x2_s,xy_s; doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp; const double *ex; // coordinate axis of the beam reference frame double ey[3]; double r1[3]; const char *fname; - double omega; - doublecomplex eps_omega, v_electron, gamma_eps; - const double q_electron = -4.803204673e-10; //electric charge of an electron, esu - const double c_light = 29979245800; //speed of light in vacuum, cm/s - const double e_energy_rest = 510.99895; //Electron rest mass, keV /* TO ADD NEW BEAM * Add here all intermediate variables, which are used only inside this function. You may as well use 't1'-'t8' * variables defined above. @@ -456,36 +474,29 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light } return; case B_ELECTRON: - x0 = beam_center_0[0]; - y0 = beam_center_0[1]; - z0 = beam_center_0[2]; - omega = WaveNum*c_light; - eps_omega = m_host*m_host; - v_electron = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); - gamma_eps = 1/csqrt(1-pow((v_electron/c_light),2)*eps_omega); - - t1 = 2*q_electron*omega/(eps_omega*v_electron*v_electron*gamma_eps); - t2 = omega/v_electron; - t3 = omega/(gamma_eps*v_electron); - for (i=0;i /dev/null 2>&1 && echo 0),0) CF := gfortran + LDFLAGS += -L/usr/local/gfortran/lib FLIBS += -lgfortran else # This is not expected to work for f90 sources but we keep it for now diff --git a/src/fort/special_functions.f90 b/src/fort/special_functions.f90 new file mode 100644 index 00000000..6428ffaa --- /dev/null +++ b/src/fort/special_functions.f90 @@ -0,0 +1,25413 @@ +subroutine airya ( x, ai, bi, ad, bd ) + +!*****************************************************************************80 +! +!! AIRYA computes Airy functions and their derivatives. +! +! Licensing: +! +! The original FORTRAN77 version of this routine is copyrighted by +! Shanjie Zhang and Jianming Jin. However, they give permission to +! incorporate this routine into a user program that the copyright +! is acknowledged. +! +! Modified: +! +! 30 June 2012 +! +! Author: +! +! Original FORTRAN77 version by Shanjie Zhang, Jianming Jin. +! FORTRAN90 version by John Burkardt. +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument of the Airy function. +! +! Output, real ( kind = 8 ) AI, BI, AD, BD, the values of Ai(x), Bi(x), +! Ai'(x), Bi'(x). +! + implicit none + + real ( kind = 8 ) ad + real ( kind = 8 ) ai + real ( kind = 8 ) bd + real ( kind = 8 ) bi + real ( kind = 8 ) c1 + real ( kind = 8 ) c2 + real ( kind = 8 ) pir + real ( kind = 8 ) sr3 + real ( kind = 8 ) vi1 + real ( kind = 8 ) vi2 + real ( kind = 8 ) vj1 + real ( kind = 8 ) vj2 + real ( kind = 8 ) vk1 + real ( kind = 8 ) vk2 + real ( kind = 8 ) vy1 + real ( kind = 8 ) vy2 + real ( kind = 8 ) x + real ( kind = 8 ) xa + real ( kind = 8 ) xq + real ( kind = 8 ) z + + xa = abs ( x ) + pir = 0.318309886183891D+00 + c1 = 0.355028053887817D+00 + c2 = 0.258819403792807D+00 + sr3 = 1.732050807568877D+00 + z = xa ** 1.5D+00 / 1.5D+00 + xq = sqrt ( xa ) + + call ajyik ( z, vj1, vj2, vy1, vy2, vi1, vi2, vk1, vk2 ) + + if ( x == 0.0D+00 ) then + ai = c1 + bi = sr3 * c1 + ad = - c2 + bd = sr3 * c2 + else if ( 0.0D+00 < x ) then + ai = pir * xq / sr3 * vk1 + bi = xq * ( pir * vk1 + 2.0D+00 / sr3 * vi1 ) + ad = - xa / sr3 * pir * vk2 + bd = xa * ( pir * vk2 + 2.0D+00 / sr3 * vi2 ) + else + ai = 0.5D+00 * xq * ( vj1 - vy1 / sr3 ) + bi = - 0.5D+00 * xq * ( vj1 / sr3 + vy1 ) + ad = 0.5D+00 * xa * ( vj2 + vy2 / sr3 ) + bd = 0.5D+00 * xa * ( vj2 / sr3 - vy2 ) + end if + + return +end +subroutine airyb ( x, ai, bi, ad, bd ) + +!*****************************************************************************80 +! +!! AIRYB computes Airy functions and their derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 02 June 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, argument of Airy function. +! +! Output, real ( kind = 8 ) AI, Ai(x). +! +! Output, real ( kind = 8 ) BI, Bi(x). +! +! Output, real ( kind = 8 ) AD, Ai'(x). +! +! Output, real ( kind = 8 ) BD, Bi'(x). +! + implicit none + + real ( kind = 8 ) ad + real ( kind = 8 ) ai + real ( kind = 8 ) bd + real ( kind = 8 ) bi + real ( kind = 8 ) c1 + real ( kind = 8 ) c2 + real ( kind = 8 ) ck(41) + real ( kind = 8 ) df + real ( kind = 8 ) dg + real ( kind = 8 ) dk(41) + real ( kind = 8 ) eps + real ( kind = 8 ) fx + real ( kind = 8 ) gx + integer ( kind = 4 ) k + integer ( kind = 4 ) km + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) rp + real ( kind = 8 ) sad + real ( kind = 8 ) sai + real ( kind = 8 ) sbd + real ( kind = 8 ) sbi + real ( kind = 8 ) sda + real ( kind = 8 ) sdb + real ( kind = 8 ) sr3 + real ( kind = 8 ) ssa + real ( kind = 8 ) ssb + real ( kind = 8 ) x + real ( kind = 8 ) xa + real ( kind = 8 ) xar + real ( kind = 8 ) xcs + real ( kind = 8 ) xe + real ( kind = 8 ) xf + real ( kind = 8 ) xm + real ( kind = 8 ) xp1 + real ( kind = 8 ) xq + real ( kind = 8 ) xr1 + real ( kind = 8 ) xr2 + real ( kind = 8 ) xss + + eps = 1.0D-15 + pi = 3.141592653589793D+00 + c1 = 0.355028053887817D+00 + c2 = 0.258819403792807D+00 + sr3 = 1.732050807568877D+00 + xa = abs ( x ) + xq = sqrt ( xa ) + + if ( x <= 0.0D+00 ) then + xm = 8.0D+00 + else + xm = 5.0D+00 + end if + + if ( x == 0.0D+00 ) then + ai = c1 + bi = sr3 * c1 + ad = -c2 + bd = sr3 * c2 + return + end if + + if ( xa <= xm ) then + + fx = 1.0D+00 + r = 1.0D+00 + do k = 1, 40 + r = r * x / ( 3.0D+00 * k ) * x / ( 3.0D+00 * k - 1.0D+00 ) * x + fx = fx + r + if ( abs ( r ) < abs ( fx ) * eps ) then + exit + end if + end do + + gx = x + r = x + do k = 1, 40 + r = r * x / ( 3.0D+00 * k ) * x / ( 3.0D+00 * k + 1.0D+00 ) * x + gx = gx + r + if ( abs ( r ) < abs ( gx ) * eps ) then + exit + end if + end do + + ai = c1 * fx - c2 * gx + bi = sr3 * ( c1 * fx + c2 * gx ) + df = 0.5D+00 * x * x + r = df + do k = 1, 40 + r = r * x / ( 3.0D+00 * k ) * x / ( 3.0D+00 * k + 2.0D+00 ) * x + df = df + r + if ( abs ( r ) < abs ( df ) * eps ) then + exit + end if + end do + + dg = 1.0D+00 + r = 1.0D+00 + do k = 1, 40 + r = r * x / ( 3.0D+00 * k ) * x / ( 3.0D+00 * k - 2.0D+00 ) * x + dg = dg + r + if ( abs ( r ) < abs ( dg ) * eps ) then + exit + end if + end do + + ad = c1 * df - c2 * dg + bd = sr3 * ( c1 * df + c2 * dg ) + + else + + xe = xa * xq / 1.5D+00 + xr1 = 1.0D+00 / xe + xar = 1.0D+00 / xq + xf = sqrt ( xar ) + rp = 0.5641895835477563D+00 + r = 1.0D+00 + do k = 1, 40 + r = r * ( 6.0D+00 * k - 1.0D+00 ) & + / 216.0D+00 * ( 6.0D+00 * k - 3.0D+00 ) & + / k * ( 6.0D+00 * k - 5.0D+00 ) / ( 2.0D+00 * k - 1.0D+00 ) + ck(k) = r + dk(k) = - ( 6.0D+00 * k + 1.0D+00 ) / ( 6.0D+00 * k - 1.0D+00 ) * ck(k) + end do + + km = int ( 24.5D+00 - xa ) + + if ( xa < 6.0D+00 ) then + km = 14 + end if + + if ( 15.0D+00 < xa ) then + km = 10 + end if + + if ( 0.0D+00 < x ) then + sai = 1.0D+00 + sad = 1.0D+00 + r = 1.0D+00 + do k = 1, km + r = - r * xr1 + sai = sai + ck(k) * r + sad = sad + dk(k) * r + end do + sbi = 1.0D+00 + sbd = 1.0D+00 + r = 1.0D+00 + do k = 1, km + r = r * xr1 + sbi = sbi + ck(k) * r + sbd = sbd + dk(k) * r + end do + xp1 = exp ( - xe ) + ai = 0.5D+00 * rp * xf * xp1 * sai + bi = rp * xf / xp1 * sbi + ad = -0.5D+00 * rp / xf * xp1 * sad + bd = rp / xf / xp1 * sbd + else + xcs = cos ( xe + pi / 4.0D+00 ) + xss = sin ( xe + pi / 4.0D+00 ) + ssa = 1.0D+00 + sda = 1.0D+00 + r = 1.0D+00 + xr2 = 1.0D+00 / ( xe * xe ) + do k = 1, km + r = - r * xr2 + ssa = ssa + ck(2*k) * r + sda = sda + dk(2*k) * r + end do + ssb = ck(1) * xr1 + sdb = dk(1) * xr1 + r = xr1 + do k = 1, km + r = - r * xr2 + ssb = ssb + ck(2*k+1) * r + sdb = sdb + dk(2*k+1) * r + end do + ai = rp * xf * ( xss * ssa - xcs * ssb ) + bi = rp * xf * ( xcs * ssa + xss * ssb ) + ad = -rp / xf * ( xcs * sda + xss * sdb ) + bd = rp / xf * ( xss * sda - xcs * sdb ) + end if + + end if + + return +end +subroutine airyzo ( nt, kf, xa, xb, xc, xd ) + +!*****************************************************************************80 +! +!! AIRYZO computes the first NT zeros of Ai(x) and Ai'(x). +! +! Discussion: +! +! Compute the first NT zeros of Airy functions Ai(x) and Ai'(x), +! a and a', and the associated values of Ai(a') and Ai'(a); and +! the first NT zeros of Airy functions Bi(x) and Bi'(x), b and +! b', and the associated values of Bi(b') and Bi'(b). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 14 March 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) NT, the number of zeros. +! +! Input, integer ( kind = 4 ) KF, the function code. +! 1 for Ai(x) and Ai'(x); +! 2 for Bi(x) and Bi'(x). +! +! Output, real ( kind = 8 ) XA(m), a, the m-th zero of Ai(x) or +! b, the m-th zero of Bi(x). +! +! Output, real ( kind = 8 ) XB(m), a', the m-th zero of Ai'(x) or +! b', the m-th zero of Bi'(x). +! +! Output, real ( kind = 8 ) XC(m), Ai(a') or Bi(b'). +! +! Output, real ( kind = 8 ) XD(m), Ai'(a) or Bi'(b) +! + implicit none + + integer ( kind = 4 ) nt + + real ( kind = 8 ) ad + real ( kind = 8 ) ai + real ( kind = 8 ) bd + real ( kind = 8 ) bi + integer ( kind = 4 ) i + integer ( kind = 4 ) kf + real ( kind = 8 ) pi + real ( kind = 8 ) rt + real ( kind = 8 ) rt0 + real ( kind = 8 ) u + real ( kind = 8 ) u1 + real ( kind = 8 ) x + real ( kind = 8 ) xa(nt) + real ( kind = 8 ) xb(nt) + real ( kind = 8 ) xc(nt) + real ( kind = 8 ) xd(nt) + + pi = 3.141592653589793D+00 + + do i = 1, nt + + if (kf == 1) then + u = 3.0D+00 * pi * ( 4.0D+00 * i - 1 ) / 8.0D+00 + u1 = 1.0D+00 / ( u * u ) + rt0 = - ( u * u ) ** ( 1.0 / 3.0 ) & + * (((( -15.5902D+00 * u1 + 0.929844D+00 ) * u1 & + - 0.138889D+00 ) * u1 + 0.10416667D+00 ) * u1 + 1.0D+00 ) + else if ( kf == 2 ) then + if ( i == 1 ) then + rt0 = -1.17371D+00 + else + u = 3.0D+00 * pi * ( 4.0D+00 * i - 3.0D+00 ) / 8.0D+00 + u1 = 1.0D+00 / ( u * u ) + rt0 = - ( u * u ) ** ( 1.0D+00 / 3.0D+00 ) & + * (((( -15.5902D+00 * u1 + 0.929844D+00 ) * u1 & + - 0.138889D+00 ) * u1 + 0.10416667D+00 ) * u1 + 1.0D+00 ) + end if + end if + + do + + x = rt0 + call airyb ( x, ai, bi, ad, bd ) + + if ( kf == 1 ) then + rt = rt0 - ai / ad + else + rt = rt0 - bi / bd + end if + + if ( abs ( ( rt - rt0 ) / rt ) <= 1.0D-09 ) then + exit + end if + rt0 = rt + + end do + + xa(i) = rt + if ( kf == 1 ) then + xd(i) = ad + else + xd(i) = bd + end if + + end do + + do i = 1, nt + + if ( kf == 1 ) then + if ( i == 1 ) then + rt0 = -1.01879D+00 + else + u = 3.0D+00 * pi * ( 4.0D+00 * i - 3.0D+00 ) / 8.0D+00 + u1 = 1.0D+00 / ( u * u ) + rt0 = - ( u * u ) ** ( 1.0D+00 / 3.0D+00 ) & + * (((( 15.0168D+00 * u1 - 0.873954D+00 ) & + * u1 + 0.121528D+00 ) * u1 - 0.145833D+00 ) * u1 + 1.0D+00 ) + end if + else if ( kf == 2 ) then + if ( i == 1 ) then + rt0 = -2.29444D+00 + else + u = 3.0D+00 * pi * ( 4.0D+00 * i - 1.0D+00 ) / 8.0D+00 + u1 = 1.0D+00 / ( u * u ) + rt0 = - ( u * u ) ** ( 1.0D+00 / 3.0D+00 ) & + * (((( 15.0168D+00 * u1 - 0.873954D+00 ) & + * u1 + 0.121528D+00 ) * u1 - 0.145833D+00 ) * u1 + 1.0D+00 ) + end if + end if + + do + + x = rt0 + call airyb ( x, ai, bi, ad, bd ) + + if ( kf == 1 ) then + rt = rt0 - ad / ( ai * x ) + else + rt = rt0 - bd / ( bi * x ) + end if + + if ( abs ( ( rt - rt0 ) / rt ) <= 1.0D-09 ) then + exit + end if + + rt0 = rt + + end do + + xb(i) = rt + if ( kf == 1 ) then + xc(i) = ai + else + xc(i) = bi + end if + + end do + + return +end +subroutine ajyik ( x, vj1, vj2, vy1, vy2, vi1, vi2, vk1, vk2 ) + +!*****************************************************************************80 +! +!! AJYIK computes Bessel functions Jv(x), Yv(x), Iv(x), Kv(x). +! +! Discussion: +! +! Compute Bessel functions Jv(x) and Yv(x), and modified Bessel functions +! Iv(x) and Kv(x), and their derivatives with v = 1/3, 2/3. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 31 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. X should not be zero. +! +! Output, real ( kind = 8 ) VJ1, VJ2, VY1, VY2, VI1, VI2, VK1, VK2, +! the values of J1/3(x), J2/3(x), Y1/3(x), Y2/3(x), I1/3(x), I2/3(x), +! K1/3(x), K2/3(x). +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) b0 + real ( kind = 8 ) c0 + real ( kind = 8 ) ck + real ( kind = 8 ) gn + real ( kind = 8 ) gn1 + real ( kind = 8 ) gn2 + real ( kind = 8 ) gp1 + real ( kind = 8 ) gp2 + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + integer ( kind = 4 ) l + real ( kind = 8 ) pi + real ( kind = 8 ) pv1 + real ( kind = 8 ) pv2 + real ( kind = 8 ) px + real ( kind = 8 ) qx + real ( kind = 8 ) r + real ( kind = 8 ) rp + real ( kind = 8 ) rp2 + real ( kind = 8 ) rq + real ( kind = 8 ) sk + real ( kind = 8 ) sum + real ( kind = 8 ) uj1 + real ( kind = 8 ) uj2 + real ( kind = 8 ) uu0 + real ( kind = 8 ) vi1 + real ( kind = 8 ) vi2 + real ( kind = 8 ) vil + real ( kind = 8 ) vj1 + real ( kind = 8 ) vj2 + real ( kind = 8 ) vjl + real ( kind = 8 ) vk1 + real ( kind = 8 ) vk2 + real ( kind = 8 ) vl + real ( kind = 8 ) vsl + real ( kind = 8 ) vv + real ( kind = 8 ) vv0 + real ( kind = 8 ) vy1 + real ( kind = 8 ) vy2 + real ( kind = 8 ) x + real ( kind = 8 ) x2 + real ( kind = 8 ) xk + + if ( x == 0.0D+00 ) then + vj1 = 0.0D+00 + vj2 = 0.0D+00 + vy1 = -1.0D+300 + vy2 = 1.0D+300 + vi1 = 0.0D+00 + vi2 = 0.0D+00 + vk1 = -1.0D+300 + vk2 = -1.0D+300 + return + end if + + pi = 3.141592653589793D+00 + rp2 = 0.63661977236758D+00 + gp1 = 0.892979511569249D+00 + gp2 = 0.902745292950934D+00 + gn1 = 1.3541179394264D+00 + gn2 = 2.678938534707747D+00 + vv0 = 0.444444444444444D+00 + uu0 = 1.1547005383793D+00 + x2 = x * x + + if ( x < 35.0D+00 ) then + k0 = 12 + else if ( x < 50.0D+00 ) then + k0 = 10 + else + k0 = 8 + end if + + if ( x <= 12.0D+00 ) then + + do l = 1, 2 + vl = l / 3.0D+00 + vjl = 1.0D+00 + r = 1.0D+00 + do k = 1, 40 + r = -0.25D+00 * r * x2 / ( k * ( k + vl ) ) + vjl = vjl + r + if ( abs ( r ) < 1.0D-15 ) then + exit + end if + end do + + a0 = ( 0.5D+00 * x ) ** vl + if ( l == 1 ) then + vj1 = a0 / gp1 * vjl + else + vj2 = a0 / gp2 * vjl + end if + + end do + + else + + do l = 1, 2 + + vv = vv0 * l * l + px = 1.0D+00 + rp = 1.0D+00 + + do k = 1, k0 + rp = - 0.78125D-02 * rp & + * ( vv - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & + * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + / ( k * ( 2.0D+00 * k - 1.0D+00 ) * x2 ) + px = px + rp + end do + + qx = 1.0D+00 + rq = 1.0D+00 + do k = 1, k0 + rq = - 0.78125D-02 * rq & + * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + * ( vv - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & + / ( k * ( 2.0D+00 * k + 1.0D+00 ) * x2 ) + qx = qx + rq + end do + + qx = 0.125D+00 * ( vv - 1.0D+00 ) * qx / x + xk = x - ( 0.5D+00 * l / 3.0D+00 + 0.25D+00 ) * pi + a0 = sqrt ( rp2 / x ) + ck = cos ( xk ) + sk = sin ( xk ) + if ( l == 1) then + vj1 = a0 * ( px * ck - qx * sk ) + vy1 = a0 * ( px * sk + qx * ck ) + else + vj2 = a0 * ( px * ck - qx * sk ) + vy2 = a0 * ( px * sk + qx * ck ) + end if + + end do + + end if + + if ( x <= 12.0D+00 ) then + + do l = 1, 2 + + vl = l / 3.0D+00 + vjl = 1.0D+00 + r = 1.0D+00 + do k = 1, 40 + r = -0.25D+00 * r * x2 / ( k * ( k - vl ) ) + vjl = vjl + r + if ( abs ( r ) < 1.0D-15 ) then + exit + end if + end do + + b0 = ( 2.0D+00 / x ) ** vl + if ( l == 1 ) then + uj1 = b0 * vjl / gn1 + else + uj2 = b0 * vjl / gn2 + end if + + end do + + pv1 = pi / 3.0D+00 + pv2 = pi / 1.5D+00 + vy1 = uu0 * ( vj1 * cos ( pv1 ) - uj1 ) + vy2 = uu0 * ( vj2 * cos ( pv2 ) - uj2 ) + + end if + + if ( x <= 18.0D+00 ) then + + do l = 1, 2 + vl = l / 3.0D+00 + vil = 1.0D+00 + r = 1.0D+00 + do k = 1, 40 + r = 0.25D+00 * r * x2 / ( k * ( k + vl ) ) + vil = vil + r + if ( abs ( r ) < 1.0D-15 ) then + exit + end if + end do + + a0 = ( 0.5D+00 * x ) ** vl + + if ( l == 1 ) then + vi1 = a0 / gp1 * vil + else + vi2 = a0 / gp2 * vil + end if + + end do + + else + + c0 = exp ( x ) / sqrt ( 2.0D+00 * pi * x ) + + do l = 1, 2 + vv = vv0 * l * l + vsl = 1.0D+00 + r = 1.0D+00 + do k = 1, k0 + r = - 0.125D+00 * r & + * ( vv - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * x ) + vsl = vsl + r + end do + if ( l == 1 ) then + vi1 = c0 * vsl + else + vi2 = c0 * vsl + end if + end do + + end if + + if ( x <= 9.0D+00 ) then + + do l = 1, 2 + vl = l / 3.0D+00 + if ( l == 1 ) then + gn = gn1 + else + gn = gn2 + end if + a0 = ( 2.0D+00 / x ) ** vl / gn + sum = 1.0D+00 + r = 1.0D+00 + do k = 1, 60 + r = 0.25D+00 * r * x2 / ( k * ( k - vl ) ) + sum = sum + r + if ( abs ( r ) < 1.0D-15 ) then + exit + end if + end do + + if ( l == 1 ) then + vk1 = 0.5D+00 * uu0 * pi * ( sum * a0 - vi1 ) + else + vk2 = 0.5D+00 * uu0 * pi * ( sum * a0 - vi2 ) + end if + + end do + + else + + c0 = exp ( - x ) * sqrt ( 0.5D+00 * pi / x ) + + do l = 1, 2 + vv = vv0 * l * l + sum = 1.0D+00 + r = 1.0D+00 + do k = 1, k0 + r = 0.125D+00 * r * ( vv - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * x ) + sum = sum + r + end do + if ( l == 1 ) then + vk1 = c0 * sum + else + vk2 = c0 * sum + end if + end do + + end if + + return +end +subroutine aswfa ( m, n, c, x, kd, cv, s1f, s1d ) + +!*****************************************************************************80 +! +!! ASWFA: prolate and oblate spheroidal angular functions of the first kind. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 13 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter. +! +! Input, integer ( kind = 4 ) N, the mode parameter, with N = M, M+1, ... +! +! Input, real ( kind = 8 ) C, the spheroidal parameter. +! +! Input, real ( kind = 8 ) X, the argument of the angular function. +! |X| < 1.0. +! +! Input, integer ( kind = 4 ) KD, the function code. +! 1, the prolate function. +! -1, the oblate function. +! +! Input, real ( kind = 8 ) CV, the characteristic value. +! +! Output, real ( kind = 8 ) S1F, S1D, the angular function of the first +! kind and its derivative. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) c + real ( kind = 8 ) ck(200) + real ( kind = 8 ) cv + real ( kind = 8 ) d0 + real ( kind = 8 ) d1 + real ( kind = 8 ) df(200) + real ( kind = 8 ) eps + integer ( kind = 4 ) ip + integer ( kind = 4 ) k + integer ( kind = 4 ) kd + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nm + integer ( kind = 4 ) nm2 + real ( kind = 8 ) r + real ( kind = 8 ) s1d + real ( kind = 8 ) s1f + real ( kind = 8 ) su1 + real ( kind = 8 ) su2 + real ( kind = 8 ) x + real ( kind = 8 ) x0 + real ( kind = 8 ) x1 + + eps = 1.0D-14 + x0 = x + x = abs ( x ) + + if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then + ip = 0 + else + ip = 1 + end if + + nm = 10 + int ( ( n - m ) / 2 + c ) + nm2 = nm / 2 - 2 + call sdmn ( m, n, c, cv, kd, df ) + call sckb ( m, n, c, df, ck ) + x1 = 1.0D+00 - x * x + + if ( m == 0 .and. x1 == 0.0D+00 ) then + a0 = 1.0D+00 + else + a0 = x1 ** ( 0.5D+00 * m ) + end if + + su1 = ck(1) + do k = 1, nm2 + r = ck(k+1) * x1 ** k + su1 = su1 + r + if ( 10 <= k .and. abs ( r / su1 ) < eps ) then + exit + end if + end do + + s1f = a0 * x ** ip * su1 + + if ( x == 1.0D+00 ) then + + if ( m == 0 ) then + s1d = ip * ck(1) - 2.0D+00 * ck(2) + else if ( m == 1 ) then + s1d = -1.0D+100 + else if ( m == 2 ) then + s1d = -2.0D+00 * ck(1) + else if ( 3 <= m ) then + s1d = 0.0D+00 + end if + + else + + d0 = ip - m / x1 * x ** ( ip + 1.0D+00 ) + d1 = -2.0D+00 * a0 * x ** ( ip + 1.0D+00 ) + su2 = ck(2) + do k = 2, nm2 + r = k * ck(k+1) * x1 ** ( k - 1.0D+00 ) + su2 = su2 + r + if ( 10 <= k .and. abs ( r / su2 ) < eps ) then + exit + end if + end do + + s1d = d0 * a0 * su1 + d1 * su2 + + end if + + if ( x0 < 0.0D+00 ) then + if ( ip == 0 ) then + s1d = -s1d + else if ( ip == 1 ) then + s1f = -s1f + end if + end if + + x = x0 + + return +end +subroutine aswfb ( m, n, c, x, kd, cv, s1f, s1d ) + +!*****************************************************************************80 +! +!! ASWFB: prolate and oblate spheroidal angular functions of the first kind. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 20 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter, m = 0, 1, 2, ... +! +! Input, integer ( kind = 4 ) N, mode parameter, N = M, M+1, M+2, ... +! +! Input, real ( kind = 8 ) C, the spheroidal parameter. +! +! Input, real ( kind = 8 ) X, the argument, with |X| < 1.0. +! +! Input, integer ( kind = 4 ) KD, the function code. +! 1, the prolate function. +! -1, the oblate function. +! +! Input, real ( kind = 8 ) CV, the characteristic value. +! +! Output, real ( kind = 8 ) S1F, S1D, the angular function of the first +! kind and its derivative. +! + implicit none + + real ( kind = 8 ) c + real ( kind = 8 ) cv + real ( kind = 8 ) df(200) + real ( kind = 8 ) eps + integer ( kind = 4 ) ip + integer ( kind = 4 ) k + integer ( kind = 4 ) kd + integer ( kind = 4 ) m + integer ( kind = 4 ) mk + integer ( kind = 4 ) n + integer ( kind = 4 ) nm + integer ( kind = 4 ) nm2 + real ( kind = 8 ) pd(0:251) + real ( kind = 8 ) pm(0:251) + real ( kind = 8 ) s1d + real ( kind = 8 ) s1f + real ( kind = 8 ) su1 + real ( kind = 8 ) sw + real ( kind = 8 ) x + + eps = 1.0D-14 + + if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then + ip = 0 + else + ip = 1 + end if + + nm = 25 + int ( ( n - m ) / 2 + c ) + nm2 = 2 * nm + m + call sdmn ( m, n, c, cv, kd, df ) + call lpmns ( m, nm2, x, pm, pd ) + su1 = 0.0D+00 + do k = 1, nm + mk = m + 2 * ( k - 1 ) + ip + su1 = su1 + df(k) * pm(mk) + if ( abs ( sw - su1 ) < abs ( su1 ) * eps ) then + exit + end if + sw = su1 + end do + + s1f = ( -1.0D+00 ) ** m * su1 + + su1 = 0.0D+00 + do k = 1, nm + mk = m + 2 * ( k - 1 ) + ip + su1 = su1 + df(k) * pd(mk) + if ( abs ( sw - su1 ) < abs ( su1 ) * eps ) then + exit + end if + sw = su1 + end do + + s1d = ( -1.0D+00 ) ** m * su1 + + return +end +subroutine bernoa ( n, bn ) + +!*****************************************************************************80 +! +!! BERNOA computes the Bernoulli number Bn. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 11 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the index. +! +! Output, real ( kind = 8 ) BN, the value of the N-th Bernoulli number. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) bn(0:n) + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) m + real ( kind = 8 ) r + real ( kind = 8 ) s + + bn(0) = 1.0D+00 + bn(1) = -0.5D+00 + + do m = 2, n + s = - ( 1.0D+00 / ( m + 1.0D+00 ) - 0.5D+00 ) + do k = 2, m - 1 + r = 1.0D+00 + do j = 2, k + r = r * ( j + m - k ) / j + end do + s = s - r * bn(k) + end do + bn(m) = s + end do + + do m = 3, n, 2 + bn(m) = 0.0D+00 + end do + + return +end +subroutine bernob ( n, bn ) + +!*****************************************************************************80 +! +!! BERNOB computes the Bernoulli number Bn. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 11 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the index. +! +! Output, real ( kind = 8 ) BN, the value of the N-th Bernoulli number. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) bn(0:n) + integer ( kind = 4 ) k + integer ( kind = 4 ) m + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) s + real ( kind = 8 ) tpi + + tpi = 6.283185307179586D+00 + bn(0) = 1.0D+00 + bn(1) = -0.5D+00 + bn(2) = 1.0D+00 / 6.0D+00 + r1 = ( 2.0D+00 / tpi )**2 + + do m = 4, n, 2 + + r1 = - r1 * ( m - 1 ) * m / ( tpi * tpi ) + r2 = 1.0D+00 + + do k = 2, 10000 + s = ( 1.0D+00 / k ) ** m + r2 = r2 + s + if ( s < 1.0D-15 ) then + exit + end if + end do + + bn(m) = r1 * r2 + + end do + + return +end +subroutine beta ( p, q, bt ) + +!*****************************************************************************80 +! +!! BETA computes the Beta function B(p,q). +! +! Licensing: +! +! The original FORTRAN77 version of this routine is copyrighted by +! Shanjie Zhang and Jianming Jin. However, they give permission to +! incorporate this routine into a user program that the copyright +! is acknowledged. +! +! Modified: +! +! 12 March 2012 +! +! Author: +! +! Original FORTRAN77 version by Shanjie Zhang, Jianming Jin. +! FORTRAN90 version by John Burkardt. +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45 +! +! Parameters: +! +! Input, real ( kind = 8 ) P, Q, the parameters. +! 0 < P, 0 < Q. +! +! Output, real ( kind = 8 ) BT, the value of B(P,Q). +! + implicit none + + real ( kind = 8 ) bt + real ( kind = 8 ) gp + real ( kind = 8 ) gpq + real ( kind = 8 ) gq + real ( kind = 8 ) p + real ( kind = 8 ) ppq + real ( kind = 8 ) q + + call gamma ( p, gp ) + call gamma ( q, gq ) + ppq = p + q + call gamma ( ppq, gpq ) + bt = gp * gq / gpq + + return +end +subroutine bjndd ( n, x, bj, dj, fj ) + +!*****************************************************************************80 +! +!! BJNDD computes Bessel functions Jn(x) and first and second derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 11 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) BJ(N+1), DJ(N+1), FJ(N+1), the values of +! Jn(x), Jn'(x) and Jn''(x) in the last entries. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) bj(n+1) + real ( kind = 8 ) bs + real ( kind = 8 ) dj(n+1) + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) fj(n+1) + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) mt + integer ( kind = 4 ) nt + real ( kind = 8 ) x + + do nt = 1, 900 + mt = int ( 0.5D+00 * log10 ( 6.28D+00 * nt ) & + - nt * log10 ( 1.36D+00 * abs ( x ) / nt ) ) + if ( 20 < mt ) then + exit + end if + end do + + m = nt + bs = 0.0D+00 + f0 = 0.0D+00 + f1 = 1.0D-35 + do k = m, 0, -1 + f = 2.0D+00 * ( k + 1.0D+00 ) * f1 / x - f0 + if ( k <= n ) then + bj(k+1) = f + end if + if ( k == 2 * int ( k / 2 ) ) then + bs = bs + 2.0D+00 * f + end if + f0 = f1 + f1 = f + end do + + do k = 0, n + bj(k+1) = bj(k+1) / ( bs - f ) + end do + + dj(1) = -bj(2) + fj(1) = -1.0D+00 * bj(1) - dj(1) / x + do k = 1, n + dj(k+1) = bj(k) - k * bj(k+1) / x + fj(k+1) = ( k * k / ( x * x ) - 1.0D+00 ) * bj(k+1) - dj(k+1) / x + end do + + return +end +subroutine cbk ( m, n, c, cv, qt, ck, bk ) + +!*****************************************************************************80 +! +!! CBK computes coefficients for oblate radial functions with small argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 20 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... +! +! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... +! +! Input, real ( kind = 8 ) C, spheroidal parameter. +! +! Input, real ( kind = 8 ) CV, the characteristic value. +! +! Input, real ( kind = 8 ) QT, ? +! +! Input, real ( kind = 8 ) CK(*), ? +! +! Output, real ( kind = 8 ) BK(*), the coefficients. +! + implicit none + + real ( kind = 8 ) bk(200) + real ( kind = 8 ) c + real ( kind = 8 ) ck(200) + real ( kind = 8 ) cv + real ( kind = 8 ) eps + integer ( kind = 4 ) i + integer ( kind = 4 ) i1 + integer ( kind = 4 ) ip + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) n2 + integer ( kind = 4 ) nm + real ( kind = 8 ) qt + real ( kind = 8 ) r1 + real ( kind = 8 ) s1 + real ( kind = 8 ) sw + real ( kind = 8 ) t + real ( kind = 8 ) u(200) + real ( kind = 8 ) v(200) + real ( kind = 8 ) w(200) + + eps = 1.0D-14 + if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then + ip = 0 + else + ip = 1 + end if + nm = 25 + int ( 0.5D+00 * ( n - m ) + c ) + u(1) = 0.0D+00 + n2 = nm - 2 + do j = 2, n2 + u(j) = c * c + end do + + do j = 1, n2 + v(j) = ( 2.0D+00 * j - 1.0D+00 - ip ) & + * ( 2.0D+00 * ( j - m ) - ip ) + m * ( m - 1.0D+00 ) - cv + end do + + do j = 1, nm - 1 + w(j) = ( 2.0D+00 * j - ip ) * ( 2.0D+00 * j + 1.0D+00 - ip ) + end do + + if ( ip == 0 ) then + + do k = 0, n2 - 1 + + s1 = 0.0D+00 + i1 = k - m + 1 + + do i = i1, nm + if ( 0 <= i ) then + r1 = 1.0D+00 + do j = 1, k + r1 = r1 * ( i + m - j ) / j + end do + s1 = s1 + ck(i+1) * ( 2.0D+00 * i + m ) * r1 + if ( abs ( s1 - sw ) < abs ( s1 ) * eps ) then + exit + end if + sw = s1 + end if + end do + + bk(k+1) = qt * s1 + + end do + + else if ( ip == 1 ) then + + do k = 0, n2 - 1 + + s1 = 0.0D+00 + i1 = k - m + 1 + + do i = i1, nm + + if ( 0 <= i ) then + + r1 = 1.0D+00 + do j = 1, k + r1 = r1 * ( i + m - j ) / j + end do + + if ( 0 < i ) then + s1 = s1 + ck(i) * ( 2.0D+00 * i + m - 1 ) * r1 + end if + s1 = s1 - ck(i+1) * ( 2.0D+00 * i + m ) * r1 + if ( abs ( s1 - sw ) < abs ( s1 ) * eps ) then + exit + end if + sw = s1 + + end if + + end do + + bk(k+1) = qt * s1 + + end do + + end if + + w(1) = w(1) / v(1) + bk(1) = bk(1) / v(1) + do k = 2, n2 + t = v(k) - w(k-1) * u(k) + w(k) = w(k) / t + bk(k) = ( bk(k) - bk(k-1) * u(k) ) / t + end do + + do k = n2 - 1, 1, -1 + bk(k) = bk(k) - w(k) * bk(k+1) + end do + + return +end +subroutine cchg ( a, b, z, chg ) + +!*****************************************************************************80 +! +!! CCHG computes the confluent hypergeometric function. +! +! Discussion: +! +! This function computes the confluent hypergeometric function +! M(a,b,z) with real parameters a, b and complex argument z. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 26 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) A, B, parameter values. +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) CHG, the value of M(a,b,z). +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) a0 + real ( kind = 8 ) a1 + real ( kind = 8 ) b + real ( kind = 8 ) ba + complex ( kind = 8 ) cfac + complex ( kind = 8 ) chg + complex ( kind = 8 ) chg1 + complex ( kind = 8 ) chg2 + complex ( kind = 8 ) chw + complex ( kind = 8 ) ci + complex ( kind = 8 ) cr + complex ( kind = 8 ) cr1 + complex ( kind = 8 ) cr2 + complex ( kind = 8 ) crg + complex ( kind = 8 ) cs1 + complex ( kind = 8 ) cs2 + complex ( kind = 8 ) cy0 + complex ( kind = 8 ) cy1 + real ( kind = 8 ) g1 + real ( kind = 8 ) g2 + real ( kind = 8 ) g3 + integer ( kind = 4 ) i + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) la + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nl + integer ( kind = 4 ) ns + real ( kind = 8 ) phi + real ( kind = 8 ) pi + real ( kind = 8 ) x + real ( kind = 8 ) x0 + real ( kind = 8 ) y + complex ( kind = 8 ) z + complex ( kind = 8 ) z0 + + pi = 3.141592653589793D+00 + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + a0 = a + a1 = a + z0 = z + + if ( b == 0.0D+00 .or. b == - int ( abs ( b ) ) ) then + chg = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + else if ( a == 0.0D+00 .or. z == 0.0D+00 ) then + chg = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + else if ( a == -1.0D+00 ) then + chg = 1.0D+00 - z / b + else if ( a == b ) then + chg = exp ( z ) + else if ( a - b == 1.0D+00 ) then + chg = ( 1.0D+00 + z / b ) * exp ( z ) + else if ( a == 1.0D+00 .and. b == 2.0D+00 ) then + chg = ( exp ( z ) - 1.0D+00 ) / z + else if ( a == int ( a ) .and. a < 0.0D+00 ) then + m = int ( - a ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + chg = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, m + cr = cr * ( a + k - 1.0D+00 ) / k / ( b + k - 1.0D+00 ) * z + chg = chg + cr + end do + else + + x0 = real ( z, kind = 8 ) + if ( x0 < 0.0D+00 ) then + a = b - a + a0 = a + z = - z + end if + + if ( a < 2.0D+00 ) then + nl = 0 + else + nl = 1 + la = int ( a ) + a = a - la - 1.0D+00 + end if + + do n = 0, nl + + if ( 2.0D+00 <= a0 ) then + a = a + 1.0D+00 + end if + + if ( cdabs ( z ) < 20.0D+00 + abs ( b ) .or. a < 0.0D+00 ) then + + chg = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + crg = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do j = 1, 500 + crg = crg * ( a + j - 1.0D+00 ) / ( j * ( b + j - 1.0D+00 ) ) * z + chg = chg + crg + if ( abs ( ( chg - chw ) / chg ) < 1.0D-15 ) then + exit + end if + chw = chg + end do + + else + + call gamma ( a, g1 ) + call gamma ( b, g2 ) + ba = b - a + call gamma ( ba, g3 ) + cs1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cs2 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr2 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + + do i = 1, 8 + cr1 = - cr1 * ( a + i - 1.0D+00 ) * ( a - b + i ) / ( z * i ) + cr2 = cr2 * ( b - a + i - 1.0D+00 ) * ( i - a ) / ( z * i ) + cs1 = cs1 + cr1 + cs2 = cs2 + cr2 + end do + + x = real ( z, kind = 8 ) + y = imag ( z ) + + if ( x == 0.0D+00 .and. 0.0D+00 <= y ) then + phi = 0.5D+00 * pi + else if ( x == 0.0D+00 .and. y <= 0.0D+00 ) then + phi = -0.5D+00 * pi + else + phi = atan ( y / x ) + end if + + if ( -1.5D+00 * pi < phi .and. phi <= -0.5 * pi ) then + ns = -1 + else if ( -0.5D+00 * pi < phi .and. phi < 1.5D+00 * pi ) then + ns = 1 + end if + + if ( y == 0.0D+00 ) then + cfac = cos ( pi * a ) + else + cfac = exp ( ns * ci * pi * a ) + end if + + chg1 = g2 / g3 * z ** ( - a ) * cfac * cs1 + chg2 = g2 / g1 * exp ( z ) * z ** ( a - b ) * cs2 + chg = chg1 + chg2 + + end if + + if ( n == 0 ) then + cy0 = chg + else if ( n == 1 ) then + cy1 = chg + end if + + end do + + if ( 2.0D+00 <= a0 ) then + do i = 1, la - 1 + chg = ( ( 2.0D+00 * a - b + z ) * cy1 + ( b - a ) * cy0 ) / a + cy0 = cy1 + cy1 = chg + a = a + 1.0D+00 + end do + end if + + if ( x0 < 0.0D+00 ) then + chg = chg * exp ( - z ) + end if + + end if + + a = a1 + z = z0 + + return +end +subroutine cerf ( z, cer, cder ) + +!*****************************************************************************80 +! +!! CERF computes the error function and derivative for a complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 25 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, complex ( kind = 8 ), the argument. +! +! Output, complex ( kind = 8 ) CER, CDER, the values of erf(z) and erf'(z). +! + implicit none + + real ( kind = 8 ) c0 + complex ( kind = 8 ) cder + complex ( kind = 8 ) cer + real ( kind = 8 ) cs + real ( kind = 8 ) ei1 + real ( kind = 8 ) ei2 + real ( kind = 8 ) eps + real ( kind = 8 ) er + real ( kind = 8 ) er0 + real ( kind = 8 ) er1 + real ( kind = 8 ) er2 + real ( kind = 8 ) eri + real ( kind = 8 ) err + integer ( kind = 4 ) k + integer ( kind = 4 ) n + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) ss + real ( kind = 8 ) w + real ( kind = 8 ) w1 + real ( kind = 8 ) w2 + real ( kind = 8 ) x + real ( kind = 8 ) x2 + real ( kind = 8 ) y + complex ( kind = 8 ) z + + eps = 1.0D-12 + pi = 3.141592653589793D+00 + x = real ( z, kind = 8 ) + y = imag ( z ) + x2 = x * x + + if ( x <= 3.5D+00 ) then + + er = 1.0D+00 + r = 1.0D+00 + do k = 1, 100 + r = r * x2 / ( k + 0.5D+00 ) + er = er + r + if ( abs ( er - w ) <= eps * abs ( er ) ) then + exit + end if + w = er + end do + + c0 = 2.0D+00 / sqrt ( pi ) * x * exp ( - x2 ) + er0 = c0 * er + + else + + er = 1.0D+00 + r = 1.0D+00 + do k = 1, 12 + r = - r * ( k - 0.5D+00 ) / x2 + er = er + r + end do + c0 = exp ( - x2 ) / ( x * sqrt ( pi ) ) + er0 = 1.0D+00 - c0 * er + + end if + + if ( y == 0.0D+00 ) then + + err = er0 + eri = 0.0D+00 + + else + + cs = cos ( 2.0D+00 * x * y ) + ss = sin ( 2.0D+00 * x * y ) + er1 = exp ( - x2 ) * ( 1.0D+00 - cs ) / ( 2.0D+00 * pi * x ) + ei1 = exp ( - x2 ) * ss / ( 2.0D+00 * pi * x ) + er2 = 0.0D+00 + do n = 1, 100 + er2 = er2 + exp ( - 0.25D+00 * n * n ) & + / ( n * n + 4.0D+00 * x2 ) * ( 2.0D+00 * x & + - 2.0D+00 * x * cosh ( n * y ) * cs & + + n * sinh ( n * y ) * ss ) + if ( abs ( ( er2 - w1 ) / er2 ) < eps ) then + exit + end if + w1 = er2 + end do + + c0 = 2.0D+00 * exp ( - x2 ) / pi + err = er0 + er1 + c0 * er2 + ei2 = 0.0D+00 + do n = 1, 100 + ei2 = ei2 + exp ( - 0.25D+00 * n * n ) & + / ( n * n + 4.0D+00 * x2 ) * ( 2.0D+00 * x & + * cosh ( n * y ) * ss + n * sinh ( n * y ) * cs ) + if ( abs ( ( ei2 - w2 ) / ei2 ) < eps ) then + exit + end if + w2 = ei2 + end do + + eri = ei1 + c0 * ei2 + + end if + + cer = cmplx ( err, eri, kind = 8 ) + cder = 2.0D+00 / sqrt ( pi ) * exp ( - z * z ) + + return +end +subroutine cerror ( z, cer ) + +!*****************************************************************************80 +! +!! CERROR computes the error function for a complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 15 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) CER, the function value. +! + implicit none + + real ( kind = 8 ) a0 + complex ( kind = 8 ) c0 + complex ( kind = 8 ) cer + complex ( kind = 8 ) cl + complex ( kind = 8 ) cr + complex ( kind = 8 ) cs + integer ( kind = 4 ) k + real ( kind = 8 ) pi + complex ( kind = 8 ) z + complex ( kind = 8 ) z1 + + a0 = abs ( z ) + c0 = exp ( - z * z ) + pi = 3.141592653589793D+00 + z1 = z + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + z1 = - z + end if + + if ( a0 <= 5.8D+00 ) then + + cs = z1 + cr = z1 + do k = 1, 120 + cr = cr * z1 * z1 / ( k + 0.5D+00 ) + cs = cs + cr + if ( abs ( cr / cs ) < 1.0D-15 ) then + exit + end if + end do + + cer = 2.0D+00 * c0 * cs / sqrt ( pi ) + + else + + cl = 1.0D+00 / z1 + cr = cl + do k = 1, 13 + cr = -cr * ( k - 0.5D+00 ) / ( z1 * z1 ) + cl = cl + cr + if ( abs ( cr / cl ) < 1.0D-15 ) then + exit + end if + end do + + cer = 1.0D+00 - c0 * cl / sqrt ( pi ) + + end if + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + cer = -cer + end if + + return +end +subroutine cerzo ( nt, zo ) + +!*****************************************************************************80 +! +!! CERZO evaluates the complex zeros of the error function. +! +! Discussion: +! +! The modified Newton method is used. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 15 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) NT, the number of zeros. +! +! Output, complex ( kind = 8 ) ZO(NT), the zeros. +! + implicit none + + integer ( kind = 4 ) nt + + integer ( kind = 4 ) i + integer ( kind = 4 ) it + integer ( kind = 4 ) j + integer ( kind = 4 ) nr + real ( kind = 8 ) pi + real ( kind = 8 ) pu + real ( kind = 8 ) pv + real ( kind = 8 ) px + real ( kind = 8 ) py + real ( kind = 8 ) w + real ( kind = 8 ) w0 + complex ( kind = 8 ) z + complex ( kind = 8 ) zd + complex ( kind = 8 ) zf + complex ( kind = 8 ) zfd + complex ( kind = 8 ) zgd + complex ( kind = 8 ) zo(nt) + complex ( kind = 8 ) zp + complex ( kind = 8 ) zq + complex ( kind = 8 ) zw + + pi = 3.141592653589793D+00 + + do nr = 1, nt + + pu = sqrt ( pi * ( 4.0D+00 * nr - 0.5D+00 ) ) + pv = pi * sqrt ( 2.0D+00 * nr - 0.25D+00 ) + px = 0.5D+00 * pu - 0.5D+00 * log ( pv ) / pu + py = 0.5D+00 * pu + 0.5D+00 * log ( pv ) / pu + z = cmplx ( px, py, kind = 8 ) + it = 0 + + do + + it = it + 1 + call cerf ( z, zf, zd ) + zp = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do i = 1, nr - 1 + zp = zp * ( z - zo(i) ) + end do + zfd = zf / zp + + zq = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + do i = 1, nr - 1 + zw = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do j = 1, nr - 1 + if ( j /= i ) then + zw = zw * ( z - zo(j) ) + end if + end do + zq = zq + zw + end do + + zgd = ( zd - zq * zfd ) / zp + z = z - zfd / zgd + w0 = w + w = abs ( z ) + + if ( 50 < it .or. abs ( ( w - w0 ) / w ) <= 1.0D-11 ) then + exit + end if + + end do + + zo(nr) = z + + end do + + return +end +subroutine cfc ( z, zf, zd ) + +!*****************************************************************************80 +! +!! CFC computes the complex Fresnel integral C(z) and C'(z). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 26 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) ZF, ZD, the values of C(z) and C'(z). +! + implicit none + + complex ( kind = 8 ) c + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf0 + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cg + complex ( kind = 8 ) cr + real ( kind = 8 ) eps + integer ( kind = 4 ) k + integer ( kind = 4 ) m + real ( kind = 8 ) pi + real ( kind = 8 ) w0 + real ( kind = 8 ) wa + real ( kind = 8 ) wa0 + complex ( kind = 8 ) z + complex ( kind = 8 ) z0 + complex ( kind = 8 ) zd + complex ( kind = 8 ) zf + complex ( kind = 8 ) zp + complex ( kind = 8 ) zp2 + + eps = 1.0D-14 + pi = 3.141592653589793D+00 + w0 = abs ( z ) + zp = 0.5D+00 * pi * z * z + zp2 = zp * zp + z0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + + if ( z == z0 ) then + + c = z0 + + else if ( w0 <= 2.5D+00 ) then + + cr = z + c = cr + do k = 1, 80 + cr = -0.5D+00 * cr * ( 4.0D+00 * k - 3.0D+00 ) & + / k / ( 2.0D+00 * k - 1.0D+00 ) & + / ( 4.0D+00 * k + 1.0D+00 ) * zp2 + c = c + cr + wa = abs ( c ) + if ( abs ( ( wa - wa0 ) / wa ) < eps .and. 10 < k ) then + exit + end if + wa0 = wa + end do + + else if ( 2.5D+00 < w0 .and. w0 < 4.5D+00 ) then + + m = 85 + c = z0 + cf1 = z0 + cf0 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) + do k = m, 0, -1 + cf = ( 2.0D+00 * k + 3.0D+00 ) * cf0 / zp - cf1 + if ( k == int ( k / 2 ) * 2 ) then + c = c + cf + end if + cf1 = cf0 + cf0 = cf + end do + c = sqrt ( 2.0D+00 / ( pi * zp ) ) * sin ( zp ) / cf * c + + else + + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 20 + cr = - 0.25D+00 * cr * ( 4.0D+00 * k - 1.0D+00 ) & + * ( 4.0D+00 * k - 3.0D+00 ) / zp2 + cf = cf + cr + end do + cr = 1.0D+00 / ( pi * z * z ) + cg = cr + do k = 1, 12 + cr = - 0.25D+00 * cr * ( 4.0D+00 * k + 1.0D+00 ) & + * ( 4.0D+00 * k - 1.0D+00 ) / zp2 + cg = cg + cr + end do + c = 0.5D+00 + ( cf * sin ( zp ) - cg * cos ( zp ) ) / ( pi * z ) + + end if + + zf = c + zd = cos ( 0.5D+00 * pi * z * z ) + + return +end +subroutine cfs ( z, zf, zd ) + +!*****************************************************************************80 +! +!! CFS computes the complex Fresnel integral S(z) and S'(z). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 24 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) ZF, ZD, the values of S(z) and S'(z). +! + implicit none + + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf0 + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cg + complex ( kind = 8 ) cr + real ( kind = 8 ) eps + integer ( kind = 4 ) k + integer ( kind = 4 ) m + real ( kind = 8 ) pi + complex ( kind = 8 ) s + real ( kind = 8 ) w0 + real ( kind = 8 ) wb + real ( kind = 8 ) wb0 + complex ( kind = 8 ) z + complex ( kind = 8 ) z0 + complex ( kind = 8 ) zd + complex ( kind = 8 ) zf + complex ( kind = 8 ) zp + complex ( kind = 8 ) zp2 + + eps = 1.0D-14 + pi = 3.141592653589793D+00 + w0 = abs ( z ) + zp = 0.5D+00 * pi * z * z + zp2 = zp * zp + z0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + + if ( z == z0 ) then + + s = z0 + + else if ( w0 <= 2.5D+00 ) then + + s = z * zp / 3.0D+00 + cr = s + do k = 1, 80 + cr = -0.5D+00 * cr * ( 4.0D+00 * k - 1.0D+00 ) / k & + / ( 2.0D+00 * k + 1.0D+00 ) & + / ( 4.0D+00 * k + 3.0D+00 ) * zp2 + s = s + cr + wb = abs ( s ) + if ( abs ( wb - wb0 ) < eps .and. 10 < k ) then + exit + end if + wb0 = wb + end do + + else if ( 2.5D+00 < w0 .and. w0 < 4.5D+00 ) then + + m = 85 + s = z0 + cf1 = z0 + cf0 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) + do k = m, 0, -1 + cf = ( 2.0D+00 * k + 3.0D+00 ) * cf0 / zp - cf1 + if ( k /= int ( k / 2 ) * 2 ) then + s = s + cf + end if + cf1 = cf0 + cf0 = cf + end do + s = sqrt ( 2.0D+00 / ( pi * zp ) ) * sin ( zp ) / cf * s + + else + + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 20 + cr = -0.25D+00 * cr * ( 4.0D+00 * k - 1.0D+00 ) & + * ( 4.0D+00 * k - 3.0D+00 ) / zp2 + cf = cf + cr + end do + cr = 1.0D+00 / ( pi * z * z ) + cg = cr + do k = 1, 12 + cr = -0.25D+00 * cr * ( 4.0D+00 * k + 1.0D+00 ) & + * ( 4.0D+00 * k - 1.0D+00 ) / zp2 + cg = cg + cr + end do + s = 0.5D+00 - ( cf * cos ( zp ) + cg * sin ( zp ) ) / ( pi * z ) + + end if + + zf = s + zd = sin ( 0.5D+00 * pi * z * z ) + + return +end +subroutine cgama ( x, y, kf, gr, gi ) + +!*****************************************************************************80 +! +!! CGAMA computes the Gamma function for complex argument. +! +! Discussion: +! +! This procedcure computes the gamma function â(z) or ln[â(z)] +! for a complex argument +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 26 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, Y, the real and imaginary parts of +! the argument Z. +! +! Input, integer ( kind = 4 ) KF, the function code. +! 0 for ln[â(z)] +! 1 for â(z) +! +! Output, real ( kind = 8 ) GR, GI, the real and imaginary parts of +! the selected function. +! + implicit none + + real ( kind = 8 ), save, dimension ( 10 ) :: a = (/ & + 8.333333333333333D-02, -2.777777777777778D-03, & + 7.936507936507937D-04, -5.952380952380952D-04, & + 8.417508417508418D-04, -1.917526917526918D-03, & + 6.410256410256410D-03, -2.955065359477124D-02, & + 1.796443723688307D-01, -1.39243221690590D+00 /) + real ( kind = 8 ) g0 + real ( kind = 8 ) gi + real ( kind = 8 ) gi1 + real ( kind = 8 ) gr + real ( kind = 8 ) gr1 + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) kf + integer ( kind = 4 ) na + real ( kind = 8 ) pi + real ( kind = 8 ) si + real ( kind = 8 ) sr + real ( kind = 8 ) t + real ( kind = 8 ) th + real ( kind = 8 ) th1 + real ( kind = 8 ) th2 + real ( kind = 8 ) x + real ( kind = 8 ) x0 + real ( kind = 8 ) x1 + real ( kind = 8 ) y + real ( kind = 8 ) y1 + real ( kind = 8 ) z1 + real ( kind = 8 ) z2 + + pi = 3.141592653589793D+00 + + if ( y == 0.0D+00 .and. x == int ( x ) .and. x <= 0.0D+00 ) then + gr = 1.0D+300 + gi = 0.0D+00 + return + else if ( x < 0.0D+00 ) then + x1 = x + y1 = y + x = -x + y = -y + end if + + x0 = x + + if ( x <= 7.0D+00 ) then + na = int ( 7 - x ) + x0 = x + na + end if + + z1 = sqrt ( x0 * x0 + y * y ) + th = atan ( y / x0 ) + gr = ( x0 - 0.5D+00 ) * log ( z1 ) - th * y - x0 & + + 0.5D+00 * log ( 2.0D+00 * pi ) + gi = th * ( x0 - 0.5D+00 ) + y * log ( z1 ) - y + + do k = 1, 10 + t = z1 ** ( 1 - 2 * k ) + gr = gr + a(k) * t * cos ( ( 2.0D+00 * k - 1.0D+00 ) * th ) + gi = gi - a(k) * t * sin ( ( 2.0D+00 * k - 1.0D+00 ) * th ) + end do + + if ( x <= 7.0D+00 ) then + gr1 = 0.0D+00 + gi1 = 0.0D+00 + do j = 0, na - 1 + gr1 = gr1 + 0.5D+00 * log ( ( x + j ) ** 2 + y * y ) + gi1 = gi1 + atan ( y / ( x + j ) ) + end do + gr = gr - gr1 + gi = gi - gi1 + end if + + if ( x1 < 0.0D+00 ) then + z1 = sqrt ( x * x + y * y ) + th1 = atan ( y / x ) + sr = - sin ( pi * x ) * cosh ( pi * y ) + si = - cos ( pi * x ) * sinh ( pi * y ) + z2 = sqrt ( sr * sr + si * si ) + th2 = atan ( si / sr ) + if ( sr < 0.0D+00 ) then + th2 = pi + th2 + end if + gr = log ( pi / ( z1 * z2 ) ) - gr + gi = - th1 - th2 - gi + x = x1 + y = y1 + end if + + if ( kf == 1 ) then + g0 = exp ( gr ) + gr = g0 * cos ( gi ) + gi = g0 * sin ( gi ) + end if + + return +end +subroutine ch12n ( n, z, nm, chf1, chd1, chf2, chd2 ) + +!*****************************************************************************80 +! +!! CH12N computes Hankel functions of first and second kinds, complex argument. +! +! Discussion: +! +! Both the Hankel functions and their derivatives are computed. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 26 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of the functions. +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, complex ( kind = 8 ) CHF1(0:n), CHD1(0:n), CHF2(0:n), CHD2(0:n), +! the values of Hn(1)(z), Hn(1)'(z), Hn(2)(z), Hn(2)'(z). +! + implicit none + + integer ( kind = 4 ) n + + complex ( kind = 8 ) cbi(0:250) + complex ( kind = 8 ) cbj(0:250) + complex ( kind = 8 ) cbk(0:250) + complex ( kind = 8 ) cby(0:250) + complex ( kind = 8 ) cdi(0:250) + complex ( kind = 8 ) cdj(0:250) + complex ( kind = 8 ) cdk(0:250) + complex ( kind = 8 ) cdy(0:250) + complex ( kind = 8 ) chd1(0:n) + complex ( kind = 8 ) chd2(0:n) + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cfac + complex ( kind = 8 ) chf1(0:n) + complex ( kind = 8 ) chf2(0:n) + complex ( kind = 8 ) ci + integer ( kind = 4 ) k + integer ( kind = 4 ) nm + real ( kind = 8 ) pi + complex ( kind = 8 ) z + complex ( kind = 8 ) zi + + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + pi = 3.141592653589793D+00 + + if ( imag ( z ) < 0.0D+00 ) then + + call cjynb ( n, z, nm, cbj, cdj, cby, cdy ) + + do k = 0, nm + chf1(k) = cbj(k) + ci * cby(k) + chd1(k) = cdj(k) + ci * cdy(k) + end do + + zi = ci * z + call ciknb ( n, zi, nm, cbi, cdi, cbk, cdk ) + cfac = -2.0D+00 / ( pi * ci ) + + do k = 0, nm + chf2(k) = cfac * cbk(k) + chd2(k) = cfac * ci * cdk(k) + cfac = cfac * ci + end do + + else if ( 0.0D+00 < imag ( z ) ) then + + zi = - ci * z + call ciknb ( n, zi, nm, cbi, cdi, cbk, cdk ) + cf1 = -ci + cfac = 2.0D+00 / ( pi * ci ) + + do k = 0, nm + chf1(k) = cfac * cbk(k) + chd1(k) = -cfac * ci * cdk(k) + cfac = cfac * cf1 + end do + + call cjynb ( n, z, nm, cbj, cdj, cby, cdy ) + + do k = 0, nm + chf2(k) = cbj(k) - ci * cby(k) + chd2(k) = cdj(k) - ci * cdy(k) + end do + + else + + call cjynb ( n, z, nm, cbj, cdj, cby, cdy ) + + do k = 0, nm + chf1(k) = cbj(k) + ci * cby(k) + chd1(k) = cdj(k) + ci * cdy(k) + chf2(k) = cbj(k) - ci * cby(k) + chd2(k) = cdj(k) - ci * cdy(k) + end do + + end if + + return +end +subroutine chgm ( a, b, x, hg ) + +!*****************************************************************************80 +! +!! CHGM computes the confluent hypergeometric function M(a,b,x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 27 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) A, B, parameters. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) HG, the value of M(a,b,x). +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) a0 + real ( kind = 8 ) a1 + real ( kind = 8 ) b + real ( kind = 8 ) hg + real ( kind = 8 ) hg1 + real ( kind = 8 ) hg2 + integer ( kind = 4 ) i + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) la + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nl + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) rg + real ( kind = 8 ) sum1 + real ( kind = 8 ) sum2 + real ( kind = 8 ) ta + real ( kind = 8 ) tb + real ( kind = 8 ) tba + real ( kind = 8 ) x + real ( kind = 8 ) x0 + real ( kind = 8 ) xg + real ( kind = 8 ) y0 + real ( kind = 8 ) y1 + + pi = 3.141592653589793D+00 + a0 = a + a1 = a + x0 = x + hg = 0.0D+00 + + if ( b == 0.0D+00 .or. b == - abs ( int ( b ) ) ) then + hg = 1.0D+300 + else if ( a == 0.0D+00 .or. x == 0.0D+00 ) then + hg = 1.0D+00 + else if ( a == -1.0D+00 ) then + hg = 1.0D+00 - x / b + else if ( a == b ) then + hg = exp ( x ) + else if ( a - b == 1.0D+00 ) then + hg = ( 1.0D+00 + x / b ) * exp ( x ) + else if ( a == 1.0D+00 .and. b == 2.0D+00 ) then + hg = ( exp ( x ) - 1.0D+00 ) / x + else if ( a == int ( a ) .and. a < 0.0D+00 ) then + m = int ( - a ) + r = 1.0D+00 + hg = 1.0D+00 + do k = 1, m + r = r * ( a + k - 1.0D+00 ) / k / ( b + k - 1.0D+00 ) * x + hg = hg + r + end do + end if + + if ( hg /= 0.0D+00 ) then + return + end if + + if ( x < 0.0D+00 ) then + a = b - a + a0 = a + x = abs ( x ) + end if + + if ( a < 2.0D+00 ) then + nl = 0 + end if + + if ( 2.0D+00 <= a ) then + nl = 1 + la = int ( a ) + a = a - la - 1.0D+00 + end if + + do n = 0, nl + + if ( 2.0D+00 <= a0 ) then + a = a + 1.0D+00 + end if + + if ( x <= 30.0D+00 + abs ( b ) .or. a < 0.0D+00 ) then + + hg = 1.0D+00 + rg = 1.0D+00 + do j = 1, 500 + rg = rg * ( a + j - 1.0D+00 ) & + / ( j * ( b + j - 1.0D+00 ) ) * x + hg = hg + rg + if ( abs ( rg / hg ) < 1.0D-15 ) then + exit + end if + end do + + else + + call gamma ( a, ta ) + call gamma ( b, tb ) + xg = b - a + call gamma ( xg, tba ) + sum1 = 1.0D+00 + sum2 = 1.0D+00 + r1 = 1.0D+00 + r2 = 1.0D+00 + do i = 1, 8 + r1 = - r1 * ( a + i - 1.0D+00 ) * ( a - b + i ) / ( x * i ) + r2 = - r2 * ( b - a + i - 1.0D+00 ) * ( a - i ) / ( x * i ) + sum1 = sum1 + r1 + sum2 = sum2 + r2 + end do + hg1 = tb / tba * x ** ( - a ) * cos ( pi * a ) * sum1 + hg2 = tb / ta * exp ( x ) * x ** ( a - b ) * sum2 + hg = hg1 + hg2 + + end if + + if ( n == 0 ) then + y0 = hg + else if ( n == 1 ) then + y1 = hg + end if + + end do + + if ( 2.0D+00 <= a0 ) then + do i = 1, la - 1 + hg = ( ( 2.0D+00 * a - b + x ) * y1 + ( b - a ) * y0 ) / a + y0 = y1 + y1 = hg + a = a + 1.0D+00 + end do + end if + + if ( x0 < 0.0D+00 ) then + hg = hg * exp ( x0 ) + end if + + a = a1 + x = x0 + + return +end +subroutine chgu ( a, b, x, hu, md ) + +!*****************************************************************************80 +! +!! CHGU computes the confluent hypergeometric function U(a,b,x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 27 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) A, B, parameters. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) HU, U(a,b,x). +! +! Output, integer ( kind = 4 ) MD, the method code. +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) a00 + real ( kind = 8 ) aa + real ( kind = 8 ) b + real ( kind = 8 ) b00 + logical bl1 + logical bl2 + logical bl3 + logical bn + real ( kind = 8 ) hu + real ( kind = 8 ) hu1 + integer ( kind = 4 ) id + integer ( kind = 4 ) id1 + logical il1 + logical il2 + logical il3 + integer ( kind = 4 ) md + real ( kind = 8 ) x + + aa = a - b + 1.0D+00 + il1 = a == int ( a ) .and. a <= 0.0D+00 + il2 = aa == int ( aa ) .and. aa <= 0.0D+00 + il3 = abs ( a * ( a - b + 1.0D+00 ) ) / x <= 2.0D+00 + bl1 = x <= 5.0D+00 .or. ( x <= 10.0D+00 .and. a <= 2.0D+00 ) + bl2 = ( 5.0D+00 < x .and. x <= 12.5D+00 ) .and. & + ( 1.0D+00 <= a .and. a + 4.0D+00 <= b ) + bl3 = 12.5D+00 < x .and. 5.0D+00 <= a .and. a + 5.0D+00 <= b + bn = b == int ( b ) .and. b .ne. 0.0D+00 + id1 = -100 + + if ( b .ne. int ( b ) ) then + call chgus ( a, b, x, hu, id1 ) + md = 1 + if ( 6 <= id1 ) then + return + end if + hu1 = hu + end if + + if ( il1 .or. il2 .or. il3 ) then + call chgul ( a, b, x, hu, id ) + md = 2 + if ( 6 <= id ) then + return + end if + if ( id < id1 ) then + md = 1 + id = id1 + hu = hu1 + end if + end if + + if ( 0.0D+00 <= a ) then + if ( bn .and. ( bl1 .or. bl2 .or. bl3 ) ) then + call chgubi ( a, b, x, hu, id ) + md = 3 + else + call chguit ( a, b, x, hu, id ) + md = 4 + end if + else + if ( b <= a ) then + a00 = a + b00 = b + a = a - b + 1.0D+00 + b = 2.0D+00 - b + call chguit ( a, b, x, hu, id ) + hu = x ** ( 1.0D+00 - b00 ) * hu + a = a00 + b = b00 + md = 4 + else if ( bn .and. ( .not. il1 ) ) then + call chgubi ( a, b, x, hu, id ) + md = 3 + end if + end if + + if ( id < 6 ) then + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'CHGU - Warning!' + write ( *, '(a)' ) ' Accurate results were not obtained.' + end if + + return +end +subroutine chgubi ( a, b, x, hu, id ) + +!*****************************************************************************80 +! +!! CHGUBI: confluent hypergeometric function with integer argument B. +! +! Discussion: +! +! This procedure computes the confluent hypergeometric function +! U(a,b,x) with integer ( kind = 4 ) b ( b = ñ1,ñ2,... ) +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 31 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) A, B, parameters. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) HU, the value of U(a,b,x). +! +! Output, integer ( kind = 4 ) ID, the estimated number of significant +! digits. +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) a0 + real ( kind = 8 ) a1 + real ( kind = 8 ) a2 + real ( kind = 8 ) b + real ( kind = 8 ) da1 + real ( kind = 8 ) da2 + real ( kind = 8 ) db1 + real ( kind = 8 ) db2 + real ( kind = 8 ) el + real ( kind = 8 ) ga + real ( kind = 8 ) ga1 + real ( kind = 8 ) h0 + real ( kind = 8 ) hm1 + real ( kind = 8 ) hm2 + real ( kind = 8 ) hm3 + real ( kind = 8 ) hmax + real ( kind = 8 ) hmin + real ( kind = 8 ) hu + real ( kind = 8 ) hu1 + real ( kind = 8 ) hu2 + real ( kind = 8 ) hw + integer ( kind = 4 ) id + integer ( kind = 4 ) id1 + integer ( kind = 4 ) id2 + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) n + real ( kind = 8 ) ps + real ( kind = 8 ) r + real ( kind = 8 ) rn + real ( kind = 8 ) rn1 + real ( kind = 8 ) s0 + real ( kind = 8 ) s1 + real ( kind = 8 ) s2 + real ( kind = 8 ) sa + real ( kind = 8 ) sb + real ( kind = 8 ) ua + real ( kind = 8 ) ub + real ( kind = 8 ) x + + id = - 100 + el = 0.5772156649015329D+00 + n = int ( abs ( b - 1 ) ) + rn1 = 1.0D+00 + rn = 1.0D+00 + do j = 1, n + rn = rn * j + if ( j == n - 1 ) then + rn1 = rn + end if + end do + + call psi ( a, ps ) + call gamma ( a, ga ) + + if ( 0.0D+00 < b ) then + a0 = a + a1 = a - n + a2 = a1 + call gamma ( a1, ga1 ) + ua = ( - 1 ) ** ( n - 1 ) / ( rn * ga1 ) + ub = rn1 / ga * x ** ( - n ) + else + a0 = a + n + a1 = a0 + a2 = a + call gamma ( a1, ga1 ) + ua = ( - 1 ) ** ( n - 1 ) / ( rn * ga ) * x ** n + ub = rn1 / ga1 + end if + + hm1 = 1.0D+00 + r = 1.0D+00 + hmax = 0.0D+00 + hmin = 1.0D+300 + + do k = 1, 150 + r = r * ( a0 + k - 1.0D+00 ) * x / ( ( n + k ) * k ) + hm1 = hm1 + r + hu1 = abs ( hm1 ) + hmax = max ( hmax, hu1 ) + hmin = min ( hmin, hu1 ) + if ( abs ( hm1 - h0 ) < abs ( hm1 ) * 1.0D-15 ) then + exit + end if + h0 = hm1 + end do + + da1 = log10 ( hmax ) + if ( hmin /= 0.0D+00 ) then + da2 = log10 ( hmin ) + end if + id = 15 - int ( abs ( da1 - da2 ) ) + hm1 = hm1 * log ( x ) + s0 = 0.0D+00 + do m = 1, n + if ( 0.0D+00 <= b ) then + s0 = s0 - 1.0D+00 / m + else + s0 = s0 + ( 1.0D+00 - a ) / ( m * ( a + m - 1.0D+00 ) ) + end if + end do + hm2 = ps + 2.0D+00 * el + s0 + r = 1.0D+00 + hmax = 0.0D+00 + hmin = 1.0D+300 + do k = 1, 150 + s1 = 0.0D+00 + s2 = 0.0D+00 + if ( 0.0D+00 < b ) then + do m = 1, k + s1 = s1 - ( m + 2.0D+00 * a - 2.0D+00 ) / ( m * ( m + a - 1.0D+00 ) ) + end do + do m = 1, n + s2 = s2 + 1.0D+00 / ( k + m ) + end do + else + do m = 1, k + n + s1 = s1 + ( 1.0D+00 - a ) / ( m * ( m + a - 1.0D+00 ) ) + end do + do m = 1, k + s2 = s2 + 1.0D+00 / m + end do + end if + hw = 2.0D+00 * el + ps + s1 - s2 + r = r * ( a0 + k - 1.0D+00 ) * x / ( ( n + k ) * k ) + hm2 = hm2 + r * hw + hu2 = abs ( hm2 ) + hmax = max ( hmax, hu2 ) + hmin = min ( hmin, hu2 ) + + if ( abs ( ( hm2 - h0 ) / hm2 ) < 1.0D-15 ) then + exit + end if + + h0 = hm2 + + end do + + db1 = log10 ( hmax ) + if ( hmin /= 0.0D+00 ) then + db2 = log10 ( hmin ) + end if + id1 = 15 - int ( abs ( db1 - db2 ) ) + id = min ( id, id1 ) + + if ( n == 0 ) then + hm3 = 0.0D+00 + else + hm3 = 1.0D+00 + end if + + r = 1.0D+00 + do k = 1, n - 1 + r = r * ( a2 + k - 1.0D+00 ) / ( ( k - n ) * k ) * x + hm3 = hm3 + r + end do + + sa = ua * ( hm1 + hm2 ) + sb = ub * hm3 + hu = sa + sb + + if ( sa /= 0.0D+00 ) then + id1 = int ( log10 ( abs ( sa ) ) ) + end if + + if ( hu /= 0.0D+00 ) then + id2 = int ( log10 ( abs ( hu ) ) ) + end if + + if ( sa * sb < 0.0D+00 ) then + id = id - abs ( id1 - id2 ) + end if + + return +end +subroutine chguit ( a, b, x, hu, id ) + +!*****************************************************************************80 +! +!! CHGUIT computes the hypergeometric function using Gauss-Legendre integration. +! +! Discussion: +! +! This procedure computes the hypergeometric function U(a,b,x) by +! using Gaussian-Legendre integration (n = 60) +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 22 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, double precision A, B, parameters. +! +! Input, double precision X, the argument. +! +! Output, double precision HU, U(a,b,z). +! +! Output, integer ID, the estimated number of significant digits. +! + implicit none + + double precision a + double precision a1 + double precision b + double precision b1 + double precision c + double precision d + double precision f1 + double precision f2 + double precision g + double precision ga + double precision hu + double precision hu0 + double precision hu1 + double precision hu2 + integer id + integer j + integer k + integer m + double precision s + double precision, save, dimension ( 30 ) :: t = (/ & + 0.259597723012478D-01, 0.778093339495366D-01, & + 0.129449135396945D+00, 0.180739964873425D+00, & + 0.231543551376029D+00, 0.281722937423262D+00, & + 0.331142848268448D+00, 0.379670056576798D+00, & + 0.427173741583078D+00, 0.473525841761707D+00, & + 0.518601400058570D+00, 0.562278900753945D+00, & + 0.604440597048510D+00, 0.644972828489477D+00, & + 0.683766327381356D+00, 0.720716513355730D+00, & + 0.755723775306586D+00, 0.788693739932264D+00, & + 0.819537526162146D+00, 0.848171984785930D+00, & + 0.874519922646898D+00, 0.898510310810046D+00, & + 0.920078476177628D+00, 0.939166276116423D+00, & + 0.955722255839996D+00, 0.969701788765053D+00, & + 0.981067201752598D+00, 0.989787895222222D+00, & + 0.995840525118838D+00, 0.999210123227436D+00 /) + double precision t1 + double precision t2 + double precision t3 + double precision t4 + double precision, save, dimension ( 30 ) :: w = (/ & + 0.519078776312206D-01, 0.517679431749102D-01, & + 0.514884515009810D-01, 0.510701560698557D-01, & + 0.505141845325094D-01, 0.498220356905502D-01, & + 0.489955754557568D-01, 0.480370318199712D-01, & + 0.469489888489122D-01, 0.457343797161145D-01, & + 0.443964787957872D-01, 0.429388928359356D-01, & + 0.413655512355848D-01, 0.396806954523808D-01, & + 0.378888675692434D-01, 0.359948980510845D-01, & + 0.340038927249464D-01, 0.319212190192963D-01, & + 0.297524915007890D-01, 0.275035567499248D-01, & + 0.251804776215213D-01, 0.227895169439978D-01, & + 0.203371207294572D-01, 0.178299010142074D-01, & + 0.152746185967848D-01, 0.126781664768159D-01, & + 0.100475571822880D-01, 0.738993116334531D-02, & + 0.471272992695363D-02, 0.202681196887362D-02 /) + double precision x + + id = 7 + a1 = a - 1.0D+00 + b1 = b - a - 1.0D+00 + c = 12.0D+00 / x + + do m = 10, 100, 5 + + hu1 = 0.0D+00 + g = 0.5D+00 * c / m + d = g + do j = 1, m + s = 0.0D+00 + do k = 1, 30 + t1 = d + g * t(k) + t2 = d - g * t(k) + f1 = exp ( - x * t1 ) * t1 ** a1 * ( 1.0D+00 + t1 ) ** b1 + f2 = exp ( - x * t2 ) * t2 ** a1 * ( 1.0D+00 + t2 ) ** b1 + s = s + w(k) * ( f1 + f2 ) + end do + hu1 = hu1 + s * g + d = d + 2.0D+00 * g + end do + + if ( abs ( 1.0D+00 - hu0 / hu1 ) < 1.0D-07 ) then + exit + end if + + hu0 = hu1 + + end do + + call gamma ( a, ga ) + hu1 = hu1 / ga + + do m = 2, 10, 2 + hu2 = 0.0D+00 + g = 0.5D+00 / m + d = g + do j = 1, m + s = 0.0D+00 + do k = 1, 30 + t1 = d + g * t(k) + t2 = d - g * t(k) + t3 = c / ( 1.0D+00 - t1 ) + t4 = c / ( 1.0D+00 - t2 ) + f1 = t3 * t3 / c * exp ( - x * t3 ) * t3 ** a1 * ( 1.0D+00 + t3 ) ** b1 + f2 = t4 * t4 / c * exp ( - x * t4 ) * t4 ** a1 * ( 1.0D+00 + t4 ) ** b1 + s = s + w(k) * ( f1 + f2 ) + end do + hu2 = hu2 + s * g + d = d + 2.0D+00 * g + end do + + if ( abs ( 1.0D+00 - hu0 / hu2 ) < 1.0D-07 ) then + exit + end if + + hu0 = hu2 + + end do + + call gamma ( a, ga ) + hu2 = hu2 / ga + hu = hu1 + hu2 + + return +end +subroutine chgul ( a, b, x, hu, id ) + +!*****************************************************************************80 +! +!! CHGUL: confluent hypergeometric function U(a,b,x) for large argument X. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 22 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) A, B, parameters. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) HU, the value of U(a,b,x). +! +! Output, integer ( kind = 4 ) ID, the estimated number of +! significant digits. +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) aa + real ( kind = 8 ) b + real ( kind = 8 ) hu + integer ( kind = 4 ) id + logical il1 + logical il2 + integer ( kind = 4 ) k + integer ( kind = 4 ) nm + real ( kind = 8 ) r + real ( kind = 8 ) ra + real ( kind = 8 ) r0 + real ( kind = 8 ) x + + id = -100 + aa = a - b + 1.0D+00 + il1 = ( a == int ( a ) ) .and. ( a <= 0.0D+00 ) + il2 = ( aa == int ( aa ) ) .and. ( aa <= 0.0D+00 ) + + if ( il1 .or. il2 ) then + + if ( il1 ) then + nm = int ( abs ( a ) ) + end if + + if ( il2 ) then + nm = int ( abs ( aa ) ) + end if + + hu = 1.0D+00 + r = 1.0D+00 + do k = 1, nm + r = - r * ( a + k - 1.0D+00 ) * ( a - b + k ) / ( k * x ) + hu = hu + r + end do + hu = x ** ( - a ) * hu + id = 10 + + else + + hu = 1.0D+00 + r = 1.0D+00 + do k = 1, 25 + r = - r * ( a + k - 1.0D+00 ) * ( a - b + k ) / ( k * x ) + ra = abs ( r ) + if ( ( 5 < k .and. r0 <= ra ) .or. ra < 1.0D-15 ) then + exit + end if + r0 = ra + hu = hu + r + end do + + id = int ( abs ( log10 ( ra ) ) ) + hu = x ** ( - a ) * hu + + end if + + return +end +subroutine chgus ( a, b, x, hu, id ) + +!*****************************************************************************80 +! +!! CHGUS: confluent hypergeometric function U(a,b,x) for small argument X. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 27 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) A, B, parameters. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) HU, U(a,b,x). +! +! Output, integer ( kind = 4 ) ID, the estimated number of +! significant digits. +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) b + real ( kind = 8 ) d1 + real ( kind = 8 ) d2 + real ( kind = 8 ) ga + real ( kind = 8 ) gab + real ( kind = 8 ) gb + real ( kind = 8 ) gb2 + real ( kind = 8 ) h0 + real ( kind = 8 ) hmax + real ( kind = 8 ) hmin + real ( kind = 8 ) hu + real ( kind = 8 ) hu0 + real ( kind = 8 ) hua + integer ( kind = 4 ) id + integer ( kind = 4 ) j + real ( kind = 8 ) pi + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) x + real ( kind = 8 ) xg1 + real ( kind = 8 ) xg2 + + id = -100 + pi = 3.141592653589793D+00 + call gamma ( a, ga ) + call gamma ( b, gb ) + xg1 = 1.0D+00 + a - b + call gamma ( xg1, gab ) + xg2 = 2.0D+00 - b + call gamma ( xg2, gb2 ) + hu0 = pi / sin ( pi * b ) + r1 = hu0 / ( gab * gb ) + r2 = hu0 * x ** ( 1.0D+00 - b ) / ( ga * gb2 ) + hu = r1 - r2 + hmax = 0.0D+00 + hmin = 1.0D+300 + do j = 1, 150 + r1 = r1 * ( a + j - 1.0D+00 ) / ( j * ( b + j - 1.0D+00 ) ) * x + r2 = r2 * ( a - b + j ) / ( j * ( 1.0D+00 - b + j ) ) * x + hu = hu + r1 - r2 + hua = abs ( hu ) + hmax = max ( hmax, hua ) + hmin = min ( hmin, hua ) + if ( abs ( hu - h0 ) < abs ( hu ) * 1.0D-15 ) then + exit + end if + h0 = hu + end do + + d1 = log10 ( hmax ) + if ( hmin /= 0.0D+00 ) then + d2 = log10 ( hmin ) + end if + id = 15 - int ( abs ( d1 - d2 ) ) + + return +end +subroutine cik01 ( z, cbi0, cdi0, cbi1, cdi1, cbk0, cdk0, cbk1, cdk1 ) + +!*****************************************************************************80 +! +!! CIK01: modified Bessel I0(z), I1(z), K0(z) and K1(z) for complex argument. +! +! Discussion: +! +! This procedure computes the modified Bessel functions I0(z), I1(z), +! K0(z), K1(z), and their derivatives for a complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 31 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) CBI0, CDI0, CBI1, CDI1, CBK0, CDK0, CBK1, +! CDK1, the values of I0(z), I0'(z), I1(z), I1'(z), K0(z), K0'(z), K1(z), +! and K1'(z). +! + implicit none + + real ( kind = 8 ), save, dimension ( 12 ) :: a = (/ & + 0.125D+00, 7.03125D-02,& + 7.32421875D-02, 1.1215209960938D-01,& + 2.2710800170898D-01, 5.7250142097473D-01,& + 1.7277275025845D+00, 6.0740420012735D+00,& + 2.4380529699556D+01, 1.1001714026925D+02,& + 5.5133589612202D+02, 3.0380905109224D+03 /) + real ( kind = 8 ) a0 + real ( kind = 8 ), save, dimension ( 10 ) :: a1 = (/ & + 0.125D+00, 0.2109375D+00, & + 1.0986328125D+00, 1.1775970458984D+01, & + 2.1461706161499D+002, 5.9511522710323D+03, & + 2.3347645606175D+05, 1.2312234987631D+07, & + 8.401390346421D+08, 7.2031420482627D+10 /) + real ( kind = 8 ), save, dimension ( 12 ) :: b = (/ & + -0.375D+00, -1.171875D-01, & + -1.025390625D-01, -1.4419555664063D-01, & + -2.7757644653320D-01, -6.7659258842468D-01, & + -1.9935317337513D+00, -6.8839142681099D+00, & + -2.7248827311269D+01, -1.2159789187654D+02, & + -6.0384407670507D+02, -3.3022722944809D+03 /) + complex ( kind = 8 ) ca + complex ( kind = 8 ) cb + complex ( kind = 8 ) cbi0 + complex ( kind = 8 ) cbi1 + complex ( kind = 8 ) cbk0 + complex ( kind = 8 ) cbk1 + complex ( kind = 8 ) cdi0 + complex ( kind = 8 ) cdi1 + complex ( kind = 8 ) cdk0 + complex ( kind = 8 ) cdk1 + complex ( kind = 8 ) ci + complex ( kind = 8 ) cr + complex ( kind = 8 ) cs + complex ( kind = 8 ) ct + complex ( kind = 8 ) cw + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + real ( kind = 8 ) pi + real ( kind = 8 ) w0 + complex ( kind = 8 ) z + complex ( kind = 8 ) z1 + complex ( kind = 8 ) z2 + complex ( kind = 8 ) zr + complex ( kind = 8 ) zr2 + + pi = 3.141592653589793D+00 + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + a0 = abs ( z ) + z2 = z * z + z1 = z + + if ( a0 == 0.0D+00 ) then + cbi0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cbi1 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdi0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdi1 = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) + cbk0 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cbk1 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdk0 = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdk1 = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + return + end if + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + z1 = -z + end if + + if ( a0 <= 18.0D+00 ) then + + cbi0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + cr = 0.25D+00 * cr * z2 / ( k * k ) + cbi0 = cbi0 + cr + if ( abs ( cr / cbi0 ) < 1.0D-15 ) then + exit + end if + end do + + cbi1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + cr = 0.25D+00 * cr * z2 / ( k * ( k + 1 ) ) + cbi1 = cbi1 + cr + if ( abs ( cr / cbi1 ) < 1.0D-15 ) then + exit + end if + end do + + cbi1 = 0.5D+00 * z1 * cbi1 + + else + + if ( a0 < 35.0D+00 ) then + k0 = 12 + else if ( a0 < 50.0D+00 ) then + k0 = 9 + else + k0 = 7 + end if + + ca = exp ( z1 ) / sqrt ( 2.0D+00 * pi * z1 ) + cbi0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + zr = 1.0D+00 / z1 + do k = 1, k0 + cbi0 = cbi0 + a(k) * zr ** k + end do + cbi0 = ca * cbi0 + cbi1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + cbi1 = cbi1 + b(k) * zr ** k + end do + cbi1 = ca * cbi1 + + end if + + if ( a0 <= 9.0D+00 ) then + + cs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + ct = - log ( 0.5D+00 * z1 ) - 0.5772156649015329D+00 + w0 = 0.0D+00 + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + w0 = w0 + 1.0D+00 / k + cr = 0.25D+00 * cr / ( k * k ) * z2 + cs = cs + cr * ( w0 + ct ) + if ( abs ( ( cs - cw ) / cs ) < 1.0D-15 ) then + exit + end if + cw = cs + end do + + cbk0 = ct + cs + + else + + cb = 0.5D+00 / z1 + zr2 = 1.0D+00 / z2 + cbk0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 10 + cbk0 = cbk0 + a1(k) * zr2 ** k + end do + cbk0 = cb * cbk0 / cbi0 + + end if + + cbk1 = ( 1.0D+00 / z1 - cbi1 * cbk0 ) / cbi0 + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + + if ( imag ( z ) < 0.0D+00 ) then + cbk0 = cbk0 + ci * pi * cbi0 + cbk1 = - cbk1 + ci * pi * cbi1 + else + cbk0 = cbk0 - ci * pi * cbi0 + cbk1 = - cbk1 - ci * pi * cbi1 + end if + + cbi1 = - cbi1 + + end if + + cdi0 = cbi1 + cdi1 = cbi0 - 1.0D+00 / z * cbi1 + cdk0 = - cbk1 + cdk1 = - cbk0 - 1.0D+00 / z * cbk1 + + return +end +subroutine ciklv ( v, z, cbiv, cdiv, cbkv, cdkv ) + +!*****************************************************************************80 +! +!! CIKLV: modified Bessel functions Iv(z), Kv(z), complex argument, large order. +! +! Discussion: +! +! This procedure computes modified Bessel functions Iv(z) and +! Kv(z) and their derivatives with a complex argument and a large order. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 31 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order of Iv(z) and Kv(z). +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, real ( kind = 8 ) CBIV, CDIV, CBKV, CDKV, the values of +! Iv(z), Iv'(z), Kv(z), Kv'(z). +! + implicit none + + real ( kind = 8 ) a(91) + complex ( kind = 8 ) cbiv + complex ( kind = 8 ) cbkv + complex ( kind = 8 ) cdiv + complex ( kind = 8 ) cdkv + complex ( kind = 8 ) ceta + complex ( kind = 8 ) cf(12) + complex ( kind = 8 ) cfi + complex ( kind = 8 ) cfk + complex ( kind = 8 ) csi + complex ( kind = 8 ) csk + complex ( kind = 8 ) ct + complex ( kind = 8 ) ct2 + complex ( kind = 8 ) cws + integer ( kind = 4 ) i + integer ( kind = 4 ) k + integer ( kind = 4 ) km + integer ( kind = 4 ) l + integer ( kind = 4 ) l0 + integer ( kind = 4 ) lf + real ( kind = 8 ) pi + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) vr + complex ( kind = 8 ) z + + pi = 3.141592653589793D+00 + km = 12 + call cjk ( km, a ) + + do l = 1, 0, -1 + + v0 = v - l + cws = sqrt ( 1.0D+00 + ( z / v0 ) * ( z / v0 ) ) + ceta = cws + log ( z / v0 / ( 1.0D+00 + cws ) ) + ct = 1.0D+00 / cws + ct2 = ct * ct + do k = 1, km + l0 = k * ( k + 1 ) / 2 + 1 + lf = l0 + k + cf(k) = a(lf) + do i = lf - 1, l0, -1 + cf(k) = cf(k) * ct2 + a(i) + end do + cf(k) = cf(k) * ct ** k + end do + vr = 1.0D+00 / v0 + csi = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, km + csi = csi + cf(k) * vr ** k + end do + cbiv = sqrt ( ct / ( 2.0D+00 * pi * v0 ) ) * exp ( v0 * ceta ) * csi + if ( l == 1 ) then + cfi = cbiv + end if + csk = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, km + csk = csk + ( - 1 ) ** k * cf(k) * vr ** k + end do + cbkv = sqrt ( pi * ct / ( 2.0D+00 * v0 ) ) * exp ( - v0 * ceta ) * csk + + if ( l == 1 ) then + cfk = cbkv + end if + + end do + + cdiv = cfi - v / z * cbiv + cdkv = - cfk - v / z * cbkv + + return +end +subroutine cikna ( n, z, nm, cbi, cdi, cbk, cdk ) + +!*****************************************************************************80 +! +!! CIKNA: modified Bessel functions In(z), Kn(z), derivatives, complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 30 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of In(z) and Kn(z). +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, complex ( kind = 8 ) CBI((0:N), CDI(0:N), CBK(0:N), CDK(0:N), +! the values of In(z), In'(z), Kn(z), Kn'(z). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) a0 + complex ( kind = 8 ) cbi(0:n) + complex ( kind = 8 ) cbi0 + complex ( kind = 8 ) cbi1 + complex ( kind = 8 ) cbk(0:n) + complex ( kind = 8 ) cbk0 + complex ( kind = 8 ) cbk1 + complex ( kind = 8 ) cdi(0:n) + complex ( kind = 8 ) cdi0 + complex ( kind = 8 ) cdi1 + complex ( kind = 8 ) cdk(0:n) + complex ( kind = 8 ) cdk0 + complex ( kind = 8 ) cdk1 + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cf2 + complex ( kind = 8 ) ckk + complex ( kind = 8 ) cs + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + complex ( kind = 8 ) z + + a0 = abs ( z ) + nm = n + + if ( a0 < 1.0D-100 ) then + do k = 0, n + cbi(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdi(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cbk(k) = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdk(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + end do + cbi(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cdi(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) + return + end if + + call cik01 ( z, cbi0, cdi0, cbi1, cdi1, cbk0, cdk0, cbk1, cdk1 ) + + cbi(0) = cbi0 + cbi(1) = cbi1 + cbk(0) = cbk0 + cbk(1) = cbk1 + cdi(0) = cdi0 + cdi(1) = cdi1 + cdk(0) = cdk0 + cdk(1) = cdk1 + + if ( n <= 1 ) then + return + end if + + m = msta1 ( a0, 200 ) + + if ( m < n ) then + nm = m + else + m = msta2 ( a0, n, 15 ) + end if + + cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) + do k = m, 0, -1 + cf = 2.0D+00 * ( k + 1.0D+00 ) / z * cf1 + cf2 + if ( k <= nm ) then + cbi(k) = cf + end if + cf2 = cf1 + cf1 = cf + end do + + cs = cbi0 / cf + do k = 0, nm + cbi(k) = cs * cbi(k) + end do + + do k = 2, nm + if ( abs ( cbi(k-2) ) < abs ( cbi(k-1) ) ) then + ckk = ( 1.0D+00 / z - cbi(k) * cbk(k-1) ) / cbi(k-1) + else + ckk = ( cbi(k) * cbk(k-2) + 2.0D+00 * ( k - 1.0D+00 ) & + / ( z * z ) ) / cbi(k-2) + end if + cbk(k) = ckk + end do + + do k = 2, nm + cdi(k) = cbi(k-1) - k / z * cbi(k) + cdk(k) = - cbk(k-1) - k / z * cbk(k) + end do + + return +end +subroutine ciknb ( n, z, nm, cbi, cdi, cbk, cdk ) + +!*****************************************************************************80 +! +!! CIKNB computes complex modified Bessel functions In(z) and Kn(z). +! +! Discussion: +! +! This procedure also evaluates the derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 30 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of In(z) and Kn(z). +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, complex ( kind = 8 ) CB((0:N), CDI(0:N), CBK(0:N), CDK(0:N), +! the values of In(z), In'(z), Kn(z), Kn'(z). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) a0 + complex ( kind = 8 ) ca0 + complex ( kind = 8 ) cbi(0:n) + complex ( kind = 8 ) cbkl + complex ( kind = 8 ) cbs + complex ( kind = 8 ) cdi(0:n) + complex ( kind = 8 ) cbk(0:n) + complex ( kind = 8 ) cdk(0:n) + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf0 + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cg + complex ( kind = 8 ) cg0 + complex ( kind = 8 ) cg1 + complex ( kind = 8 ) ci + complex ( kind = 8 ) cr + complex ( kind = 8 ) cs0 + complex ( kind = 8 ) csk0 + real ( kind = 8 ) el + real ( kind = 8 ) fac + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + integer ( kind = 4 ) l + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) pi + real ( kind = 8 ) vt + complex ( kind = 8 ) z + complex ( kind = 8 ) z1 + + pi = 3.141592653589793D+00 + el = 0.57721566490153D+00 + a0 = abs ( z ) + nm = n + + if ( a0 < 1.0D-100 ) then + do k = 0, n + cbi(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cbk(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdi(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdk(k) = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + end do + cbi(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cdi(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) + return + end if + + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + z1 = -z + else + z1 = z + end if + + if ( n == 0 ) then + nm = 1 + end if + + m = msta1 ( a0, 200 ) + + if ( m < nm ) then + nm = m + else + m = msta2 ( a0, nm, 15 ) + end if + + cbs = 0.0D+00 + csk0 = 0.0D+00 + cf0 = 0.0D+00 + cf1 = 1.0D-100 + + do k = m, 0, -1 + cf = 2.0D+00 * ( k + 1.0D+00 ) * cf1 / z1 + cf0 + if ( k <= nm ) then + cbi(k) = cf + end if + if ( k /= 0 .and. k == 2 * int ( k / 2 ) ) then + csk0 = csk0 + 4.0D+00 * cf / k + end if + cbs = cbs + 2.0D+00 * cf + cf0 = cf1 + cf1 = cf + end do + + cs0 = exp ( z1 ) / ( cbs - cf ) + + do k = 0, nm + cbi(k) = cs0 * cbi(k) + end do + + if ( a0 <= 9.0D+00 ) then + + cbk(0) = - ( log ( 0.5D+00 * z1 ) + el ) * cbi(0) + cs0 * csk0 + cbk(1) = ( 1.0D+00 / z1 - cbi(1) * cbk(0) ) / cbi(0) + + else + + ca0 = sqrt ( pi / ( 2.0D+00 * z1 ) ) * exp ( -z1 ) + + if ( a0 < 25.0D+00 ) then + k0 = 16 + else if ( a0 < 80.0D+00 ) then + k0 = 10 + else if ( a0 < 200.0D+00 ) then + k0 = 8 + else + k0 = 6 + end if + + do l = 0, 1 + cbkl = 1.0D+00 + vt = 4.0D+00 * l + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + cr = 0.125D+00 * cr & + * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * z1 ) + cbkl = cbkl + cr + end do + cbk(l) = ca0 * cbkl + end do + end if + + cg0 = cbk(0) + cg1 = cbk(1) + do k = 2, nm + cg = 2.0D+00 * ( k - 1.0D+00 ) / z1 * cg1 + cg0 + cbk(k) = cg + cg0 = cg1 + cg1 = cg + end do + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + fac = 1.0D+00 + do k = 0, nm + if ( imag ( z ) < 0.0D+00 ) then + cbk(k) = fac * cbk(k) + ci * pi * cbi(k) + else + cbk(k) = fac * cbk(k) - ci * pi * cbi(k) + end if + cbi(k) = fac * cbi(k) + fac = - fac + end do + end if + + cdi(0) = cbi(1) + cdk(0) = -cbk(1) + do k = 1, nm + cdi(k) = cbi(k-1) - k / z * cbi(k) + cdk(k) = - cbk(k-1) - k / z * cbk(k) + end do + + return +end +subroutine cikva ( v, z, vm, cbi, cdi, cbk, cdk ) + +!*****************************************************************************80 +! +!! CIKVA: modified Bessel functions Iv(z), Kv(z), arbitrary order, complex. +! +! Discussion: +! +! Compute the modified Bessel functions Iv(z), Kv(z) +! and their derivatives for an arbitrary order and +! complex argument +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 31 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order of the functions. +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, real ( kind = 8 ) VM, the highest order computed. +! +! Output, real ( kind = 8 ) CBI(0:N), CDI(0:N), CBK(0:N), CDK(0:N), +! the values of In+v0(z), In+v0'(z), Kn+v0(z), Kn+v0'(z). +! + implicit none + + real ( kind = 8 ) a0 + complex ( kind = 8 ) ca + complex ( kind = 8 ) ca1 + complex ( kind = 8 ) ca2 + complex ( kind = 8 ) cb + complex ( kind = 8 ) cbi(0:*) + complex ( kind = 8 ) cbi0 + complex ( kind = 8 ) cdi(0:*) + complex ( kind = 8 ) cbk(0:*) + complex ( kind = 8 ) cbk0 + complex ( kind = 8 ) cbk1 + complex ( kind = 8 ) cdk(0:*) + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cf2 + complex ( kind = 8 ) cg0 + complex ( kind = 8 ) cg1 + complex ( kind = 8 ) cgk + complex ( kind = 8 ) ci + complex ( kind = 8 ) ci0 + complex ( kind = 8 ) cp + complex ( kind = 8 ) cr + complex ( kind = 8 ) cr1 + complex ( kind = 8 ) cr2 + complex ( kind = 8 ) cs + complex ( kind = 8 ) csu + complex ( kind = 8 ) ct + complex ( kind = 8 ) cvk + real ( kind = 8 ) gan + real ( kind = 8 ) gap + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) n + real ( kind = 8 ) pi + real ( kind = 8 ) piv + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) v0n + real ( kind = 8 ) v0p + real ( kind = 8 ) vm + real ( kind = 8 ) vt + real ( kind = 8 ) w0 + real ( kind = 8 ) ws + real ( kind = 8 ) ws0 + complex ( kind = 8 ) z + complex ( kind = 8 ) z1 + complex ( kind = 8 ) z2 + + pi = 3.141592653589793D+00 + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + a0 = abs ( z ) + z1 = z + z2 = z * z + n = int ( v ) + v0 = v - n + piv = pi * v0 + vt = 4.0D+00 * v0 * v0 + + if ( n == 0 ) then + n = 1 + end if + + if ( a0 < 1.0D-100 ) then + + do k = 0, n + cbi(k) = 0.0D+00 + cdi(k) = 0.0D+00 + cbk(k) = -1.0D+300 + cdk(k) = 1.0D+300 + end do + + if ( v0 == 0.0D+00 ) then + cbi(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cdi(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) + end if + + vm = v + return + + end if + + if ( a0 < 35.0D+00 ) then + k0 = 14 + else if ( a0 < 50.0D+00 ) then + k0 = 10 + else + k0 = 8 + end if + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + z1 = -z + end if + + if ( a0 < 18.0D+00 ) then + + if ( v0 == 0.0D+00 ) then + ca1 = cmplx (1.0D+00, 0.0D+00, kind = 8 ) + else + v0p = 1.0D+00 + v0 + call gamma ( v0p, gap ) + ca1 = ( 0.5D+00 * z1 ) ** v0 / gap + end if + + ci0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + cr = 0.25D+00 * cr * z2 / ( k * ( k + v0 ) ) + ci0 = ci0 + cr + if ( abs ( cr ) < abs ( ci0 ) * 1.0D-15 ) then + exit + end if + end do + + cbi0 = ci0 * ca1 + + else + + ca = exp ( z1 ) / sqrt ( 2.0D+00 * pi * z1 ) + cs = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + cr = - 0.125D+00 * cr & + * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * z1 ) + cs = cs + cr + end do + cbi0 = ca * cs + + end if + + m = msta1 ( a0, 200 ) + + if ( m < n ) then + n = m + else + m = msta2 ( a0, n, 15 ) + end if + + cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) + do k = m, 0, -1 + cf = 2.0D+00 * ( v0 + k + 1.0D+00 ) / z1 * cf1 + cf2 + if ( k <= n ) then + cbi(k) = cf + end if + cf2 = cf1 + cf1 = cf + end do + + cs = cbi0 / cf + do k = 0, n + cbi(k) = cs * cbi(k) + end do + + if ( a0 <= 9.0D+00 ) then + + if ( v0 == 0.0D+00 ) then + ct = - log ( 0.5D+00 * z1 ) - 0.5772156649015329D+00 + cs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + w0 = 0.0D+00 + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + w0 = w0 + 1.0D+00 / k + cr = 0.25D+00 * cr / ( k * k ) * z2 + cp = cr * ( w0 + ct ) + cs = cs + cp + if ( 10 <= k .and. abs ( cp / cs ) < 1.0D-15 ) then + exit + end if + end do + + cbk0 = ct + cs + + else + + v0n = 1.0D+00 - v0 + call gamma ( v0n, gan ) + ca2 = 1.0D+00 / ( gan * ( 0.5D+00 * z1 ) ** v0 ) + ca1 = ( 0.5D+00 * z1 ) ** v0 / gap + csu = ca2 - ca1 + cr1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr2 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + cr1 = 0.25D+00 * cr1 * z2 / ( k * ( k - v0 ) ) + cr2 = 0.25D+00 * cr2 * z2 / ( k * ( k + v0 ) ) + csu = csu + ca2 * cr1 - ca1 * cr2 + ws = abs ( csu ) + if ( 10 <= k .and. abs ( ws - ws0 ) / ws < 1.0D-15 ) then + exit + end if + ws0 = ws + end do + + cbk0 = 0.5D+00 * pi * csu / sin ( piv ) + + end if + + else + + cb = exp ( - z1 ) * sqrt ( 0.5D+00 * pi / z1 ) + cs = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + cr = 0.125D+00 * cr & + * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * z1 ) + cs = cs + cr + end do + cbk0 = cb * cs + + end if + + cbk1 = ( 1.0D+00 / z1 - cbi(1) * cbk0 ) / cbi(0) + cbk(0) = cbk0 + cbk(1) = cbk1 + cg0 = cbk0 + cg1 = cbk1 + + do k = 2, n + cgk = 2.0D+00 * ( v0 + k - 1.0D+00 ) / z1 * cg1 + cg0 + cbk(k) = cgk + cg0 = cg1 + cg1 = cgk + end do + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + do k = 0, n + cvk = exp ( ( k + v0 ) * pi * ci ) + if ( imag ( z ) < 0.0D+00 ) then + cbk(k) = cvk * cbk(k) + pi * ci * cbi(k) + cbi(k) = cbi(k) / cvk + else if ( 0.0D+00 < imag ( z ) ) then + cbk(k) = cbk(k) / cvk - pi * ci * cbi(k) + cbi(k) = cvk * cbi(k) + end if + end do + end if + + cdi(0) = v0 / z * cbi(0) + cbi(1) + cdk(0) = v0 / z * cbk(0) - cbk(1) + do k = 1, n + cdi(k) = - ( k + v0 ) / z * cbi(k) + cbi(k-1) + cdk(k) = - ( k + v0 ) / z * cbk(k) - cbk(k-1) + end do + + vm = n + v0 + + return +end +subroutine cikvb ( v, z, vm, cbi, cdi, cbk, cdk ) + +!*****************************************************************************80 +! +!! CIKVB: modified Bessel functions,Iv(z), Kv(z), arbitrary order, complex. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 02 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order of the functions. +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, real ( kind = 8 ) VM, the highest order computed. +! +! Output, real ( kind = 8 ) CBI(0:N), CDI(0:N), CBK(0:N), CDK(0:N), +! the values of In+v0(z), In+v0'(z), Kn+v0(z), Kn+v0'(z). +! + implicit none + + real ( kind = 8 ) a0 + complex ( kind = 8 ) ca + complex ( kind = 8 ) ca1 + complex ( kind = 8 ) ca2 + complex ( kind = 8 ) cb + complex ( kind = 8 ) cbi(0:*) + complex ( kind = 8 ) cbi0 + complex ( kind = 8 ) cdi(0:*) + complex ( kind = 8 ) cbk(0:*) + complex ( kind = 8 ) cbk0 + complex ( kind = 8 ) cdk(0:*) + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cf2 + complex ( kind = 8 ) ci + complex ( kind = 8 ) ci0 + complex ( kind = 8 ) ckk + complex ( kind = 8 ) cp + complex ( kind = 8 ) cr + complex ( kind = 8 ) cr1 + complex ( kind = 8 ) cr2 + complex ( kind = 8 ) cs + complex ( kind = 8 ) csu + complex ( kind = 8 ) ct + complex ( kind = 8 ) cvk + real ( kind = 8 ) gan + real ( kind = 8 ) gap + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) n + real ( kind = 8 ) pi + real ( kind = 8 ) piv + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) v0n + real ( kind = 8 ) v0p + real ( kind = 8 ) vm + real ( kind = 8 ) vt + real ( kind = 8 ) w0 + complex ( kind = 8 ) z + complex ( kind = 8 ) z1 + complex ( kind = 8 ) z2 + + z1 = z + z2 = z * z + a0 = abs ( z ) + pi = 3.141592653589793D+00 + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + n = int ( v ) + v0 = v - n + piv = pi * v0 + vt = 4.0D+00 * v0 * v0 + + if ( n == 0 ) then + n = 1 + end if + + if ( a0 < 1.0D-100 ) then + do k = 0, n + cbi(k) = 0.0D+00 + cdi(k) = 0.0D+00 + cbk(k) = -1.0D+300 + cdk(k) = 1.0D+300 + end do + if ( v0 == 0.0D+00 ) then + cbi(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cdi(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) + end if + vm = v + return + end if + + if ( a0 < 35.0D+00 ) then + k0 = 14 + else if ( a0 < 50.0D+00 ) then + k0 = 10 + else + k0 = 8 + end if + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + z1 = -z + end if + + if ( a0 < 18.0D+00 ) then + + if ( v0 == 0.0D+00 ) then + ca1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + else + v0p = 1.0D+00 + v0 + call gamma ( v0p, gap ) + ca1 = ( 0.5D+00 * z1 ) ** v0 / gap + end if + + ci0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + cr = 0.25D+00 * cr * z2 / ( k * ( k + v0 ) ) + ci0 = ci0 + cr + if ( abs ( cr / ci0 ) < 1.0D-15 ) then + exit + end if + end do + + cbi0 = ci0 * ca1 + + else + + ca = exp ( z1 ) / sqrt ( 2.0D+00 * pi * z1 ) + cs = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + cr = -0.125D+00 * cr & + * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * z1 ) + cs = cs + cr + end do + cbi0 = ca * cs + + end if + + m = msta1 ( a0, 200 ) + if ( m < n ) then + n = m + else + m = msta2 ( a0, n, 15 ) + end if + + cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) + do k = m, 0, -1 + cf = 2.0D+00 * ( v0 + k + 1.0D+00 ) / z1 * cf1 + cf2 + if ( k <= n ) then + cbi(k) = cf + end if + cf2 = cf1 + cf1 = cf + end do + cs = cbi0 / cf + + do k = 0, n + cbi(k) = cs * cbi(k) + end do + + if ( a0 <= 9.0D+00 ) then + + if ( v0 == 0.0D+00 ) then + + ct = - log ( 0.5D+00 * z1 ) - 0.5772156649015329D+00 + cs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + w0 = 0.0D+00 + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + w0 = w0 + 1.0D+00 / k + cr = 0.25D+00 * cr / ( k * k ) * z2 + cp = cr * ( w0 + ct ) + cs = cs + cp + if ( 10 <= k .and. abs ( cp / cs ) < 1.0D-15 ) then + exit + end if + end do + + cbk0 = ct + cs + + else + + v0n = 1.0D+00 - v0 + call gamma ( v0n, gan ) + ca2 = 1.0D+00 / ( gan * ( 0.5D+00 * z1 ) ** v0 ) + ca1 = ( 0.5D+00 * z1 ) ** v0 / gap + csu = ca2 - ca1 + cr1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr2 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + cr1 = 0.25D+00 * cr1 * z2 / ( k * ( k - v0 ) ) + cr2 = 0.25D+00 * cr2 * z2 / ( k * ( k + v0 ) ) + cp = ca2 * cr1 - ca1 * cr2 + csu = csu + cp + if ( 10 <= k .and. abs ( cp / csu ) < 1.0D-15 ) then + exit + end if + end do + + cbk0 = 0.5D+00 * pi * csu / sin ( piv ) + + end if + + else + + cb = exp ( -z1 ) * sqrt ( 0.5D+00 * pi / z1 ) + cs = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + cr = 0.125D+00 * cr * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) & + / ( k * z1 ) + cs = cs + cr + end do + + cbk0 = cb * cs + + end if + + cbk(0) = cbk0 + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + do k = 0, n + cvk = exp ( ( k + v0 ) * pi * ci ) + if ( imag ( z ) < 0.0D+00 ) then + cbk(k) = cvk * cbk(k) + pi * ci * cbi(k) + cbi(k) = cbi(k) / cvk + else if ( 0.0D+00 < imag ( z ) ) then + cbk(k) = cbk(k) / cvk - pi * ci * cbi(k) + cbi(k) = cvk * cbi(k) + end if + end do + end if + + do k = 1, n + ckk = ( 1.0D+00 / z - cbi(k) * cbk(k-1) ) / cbi(k-1) + cbk(k) = ckk + end do + + cdi(0) = v0 / z * cbi(0) + cbi(1) + cdk(0) = v0 / z * cbk(0) - cbk(1) + do k = 1, n + cdi(k) = - ( k + v0 ) / z * cbi(k) + cbi(k-1) + cdk(k) = - ( k + v0 ) / z * cbk(k) - cbk(k-1) + end do + + vm = n + v0 + + return +end +subroutine cisia ( x, ci, si ) + +!*****************************************************************************80 +! +!! CISIA computes cosine Ci(x) and sine integrals Si(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 03 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument of Ci(x) and Si(x). +! +! Output, real ( kind = 8 ) CI, SI, the values of Ci(x) and Si(x). +! + implicit none + + real ( kind = 8 ) bj(101) + real ( kind = 8 ) ci + real ( kind = 8 ) el + real ( kind = 8 ) eps + integer ( kind = 4 ) k + integer ( kind = 4 ) m + real ( kind = 8 ) p2 + real ( kind = 8 ) si + real ( kind = 8 ) x + real ( kind = 8 ) x2 + real ( kind = 8 ) xa + real ( kind = 8 ) xa0 + real ( kind = 8 ) xa1 + real ( kind = 8 ) xcs + real ( kind = 8 ) xf + real ( kind = 8 ) xg + real ( kind = 8 ) xg1 + real ( kind = 8 ) xg2 + real ( kind = 8 ) xr + real ( kind = 8 ) xs + real ( kind = 8 ) xss + + p2 = 1.570796326794897D+00 + el = 0.5772156649015329D+00 + eps = 1.0D-15 + x2 = x * x + + if ( x == 0.0D+00 ) then + + ci = -1.0D+300 + si = 0.0D+00 + + else if ( x <= 16.0D+00 ) then + + xr = -0.25D+00 * x2 + ci = el + log ( x ) + xr + do k = 2, 40 + xr = -0.5D+00 * xr * ( k - 1 ) / ( k * k * ( 2 * k - 1 ) ) * x2 + ci = ci + xr + if ( abs ( xr ) < abs ( ci ) * eps ) then + exit + end if + end do + + xr = x + si = x + do k = 1, 40 + xr = -0.5D+00 * xr * ( 2 * k - 1 ) / k / ( 4 * k * k + 4 * k + 1 ) * x2 + si = si + xr + if ( abs ( xr ) < abs ( si ) * eps ) then + return + end if + end do + + else if ( x <= 32.0D+00 ) then + + m = int ( 47.2D+00 + 0.82D+00 * x ) + xa1 = 0.0D+00 + xa0 = 1.0D-100 + do k = m, 1, -1 + xa = 4.0D+00 * k * xa0 / x - xa1 + bj(k) = xa + xa1 = xa0 + xa0 = xa + end do + xs = bj(1) + do k = 3, m, 2 + xs = xs + 2.0D+00 * bj(k) + end do + bj(1) = bj(1) / xs + do k = 2, m + bj(k) = bj(k) / xs + end do + xr = 1.0D+00 + xg1 = bj(1) + do k = 2, m + xr = 0.25D+00 * xr * ( 2.0D+00 * k - 3.0D+00 ) **2 & + / ( ( k - 1.0D+00 ) * ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) * x + xg1 = xg1 + bj(k) * xr + end do + + xr = 1.0D+00 + xg2 = bj(1) + do k = 2, m + xr = 0.25D+00 * xr * ( 2.0D+00 * k - 5.0D+00 )**2 & + / ( ( k-1.0D+00 ) * ( 2.0D+00 * k - 3.0D+00 ) ** 2 ) * x + xg2 = xg2 + bj(k) * xr + end do + + xcs = cos ( x / 2.0D+00 ) + xss = sin ( x / 2.0D+00 ) + ci = el + log ( x ) - x * xss * xg1 + 2.0 * xcs * xg2 - 2.0 * xcs * xcs + si = x * xcs * xg1 + 2.0 * xss * xg2 - sin ( x ) + + else + + xr = 1.0D+00 + xf = 1.0D+00 + do k = 1, 9 + xr = -2.0D+00 * xr * k * ( 2 * k - 1 ) / x2 + xf = xf + xr + end do + xr = 1.0D+00 / x + xg = xr + do k = 1, 8 + xr = -2.0D+00 * xr * ( 2 * k + 1 ) * k / x2 + xg = xg + xr + end do + ci = xf * sin ( x ) / x - xg * cos ( x ) / x + si = p2 - xf * cos ( x ) / x - xg * sin ( x ) / x + + end if + + return +end +subroutine cisib ( x, ci, si ) + +!*****************************************************************************80 +! +!! CISIB computes cosine and sine integrals. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 20 March 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument of Ci(x) and Si(x). +! +! Output, real ( kind = 8 ) CI, SI, the values of Ci(x) and Si(x). +! + implicit none + + real ( kind = 8 ) ci + real ( kind = 8 ) fx + real ( kind = 8 ) gx + real ( kind = 8 ) si + real ( kind = 8 ) x + real ( kind = 8 ) x2 + + x2 = x * x + + if ( x == 0.0D+00 ) then + + ci = -1.0D+300 + si = 0.0D+00 + + else if ( x <= 1.0D+00 ) then + + ci = (((( -3.0D-08 * x2 & + + 3.10D-06 ) * x2 & + - 2.3148D-04 ) * x2 & + + 1.041667D-02 ) * x2 & + - 0.25D+00 ) * x2 + 0.577215665D+00 + log ( x ) + + si = (((( 3.1D-07 * x2 & + - 2.834D-05 ) * x2 & + + 1.66667D-03 ) * x2 & + - 5.555556D-02 ) * x2 + 1.0D+00 ) * x + + else + + fx = (((( x2 & + + 38.027264D+00 ) * x2 & + + 265.187033D+00 ) * x2 & + + 335.67732D+00 ) * x2 & + + 38.102495D+00 ) / & + (((( x2 & + + 40.021433D+00 ) * x2 & + + 322.624911D+00 ) * x2 & + + 570.23628D+00 ) * x2 & + + 157.105423D+00 ) + + gx = (((( x2 & + + 42.242855D+00 ) * x2 & + + 302.757865D+00 ) * x2 & + + 352.018498D+00 ) * x2 & + + 21.821899D+00 ) / & + (((( x2 & + + 48.196927D+00 ) * x2 & + + 482.485984D+00 ) * x2 & + + 1114.978885D+00 ) * x2 & + + 449.690326D+00 ) / x + + ci = fx * sin ( x ) / x - gx * cos ( x ) / x + + si = 1.570796327D+00 - fx * cos ( x ) / x - gx * sin ( x ) / x + + end if + + return +end +subroutine cjk ( km, a ) + +!*****************************************************************************80 +! +!! CJK: asymptotic expansion coefficients for Bessel functions of large order. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 01 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KM, the maximum value of K. +! +! Output, real ( kind = 8 ) A(L), the value of Cj(k) where j and k are +! related to L by L = j+1+[k*(k+1)]/2; j,k = 0,1,...,Km. +! + implicit none + + real ( kind = 8 ) a(*) + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) g + real ( kind = 8 ) g0 + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) km + integer ( kind = 4 ) l1 + integer ( kind = 4 ) l2 + integer ( kind = 4 ) l3 + integer ( kind = 4 ) l4 + + a(1) = 1.0D+00 + f0 = 1.0D+00 + g0 = 1.0D+00 + do k = 0, km - 1 + l1 = ( k + 1 ) * ( k + 2 ) / 2 + 1 + l2 = ( k + 1 ) * ( k + 2 ) / 2 + k + 2 + f = ( 0.5D+00 * k + 0.125D+00 / ( k + 1 ) ) * f0 + g = - ( 1.5D+00 * k + 0.625D+00 & + / ( 3.0D+00 * ( k + 1.0D+00 ) ) ) * g0 + a(l1) = f + a(l2) = g + f0 = f + g0 = g + end do + + do k = 1, km - 1 + do j = 1, k + l3 = k * ( k + 1 ) / 2 + j + 1 + l4 = ( k + 1 ) * ( k + 2 ) / 2 + j + 1 + a(l4) = ( j + 0.5D+00 * k + 0.125D+00 & + / ( 2.0D+00 * j + k + 1.0D+00 ) ) * a(l3) & + - ( j + 0.5D+00 * k - 1.0D+00 + 0.625D+00 & + / ( 2.0D+00 * j + k + 1.0D+00 ) ) * a(l3-1) + end do + end do + + return +end +subroutine cjy01 ( z, cbj0, cdj0, cbj1, cdj1, cby0, cdy0, cby1, cdy1 ) + +!*****************************************************************************80 +! +!! CJY01: complexBessel functions, derivatives, J0(z), J1(z), Y0(z), Y1(z). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 02 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) CBJ0, CDJ0, CBJ1, CDJ1, CBY0, CDY0, CBY1, +! CDY1, the values of J0(z), J0'(z), J1(z), J1'(z), Y0(z), Y0'(z), +! Y1(z), Y1'(z). +! + implicit none + + real ( kind = 8 ), save, dimension ( 12 ) :: a = (/ & + -0.703125D-01,0.112152099609375D+00, & + -0.5725014209747314D+00,0.6074042001273483D+01, & + -0.1100171402692467D+03,0.3038090510922384D+04, & + -0.1188384262567832D+06,0.6252951493434797D+07, & + -0.4259392165047669D+09,0.3646840080706556D+11, & + -0.3833534661393944D+13,0.4854014686852901D+15 /) + real ( kind = 8 ) a0 + real ( kind = 8 ), save, dimension ( 12 ) :: a1 = (/ & + 0.1171875D+00,-0.144195556640625D+00, & + 0.6765925884246826D+00,-0.6883914268109947D+01, & + 0.1215978918765359D+03,-0.3302272294480852D+04, & + 0.1276412726461746D+06,-0.6656367718817688D+07, & + 0.4502786003050393D+09,-0.3833857520742790D+11, & + 0.4011838599133198D+13,-0.5060568503314727D+15 /) + real ( kind = 8 ), save, dimension ( 12 ) :: b = (/ & + 0.732421875D-01,-0.2271080017089844D+00, & + 0.1727727502584457D+01,-0.2438052969955606D+02, & + 0.5513358961220206D+03,-0.1825775547429318D+05, & + 0.8328593040162893D+06,-0.5006958953198893D+08, & + 0.3836255180230433D+10,-0.3649010818849833D+12, & + 0.4218971570284096D+14,-0.5827244631566907D+16 /) + real ( kind = 8 ), save, dimension ( 12 ) :: b1 = (/ & + -0.1025390625D+00,0.2775764465332031D+00, & + -0.1993531733751297D+01,0.2724882731126854D+02, & + -0.6038440767050702D+03,0.1971837591223663D+05, & + -0.8902978767070678D+06,0.5310411010968522D+08, & + -0.4043620325107754D+10,0.3827011346598605D+12, & + -0.4406481417852278D+14,0.6065091351222699D+16 /) + complex ( kind = 8 ) cbj0 + complex ( kind = 8 ) cbj1 + complex ( kind = 8 ) cby0 + complex ( kind = 8 ) cby1 + complex ( kind = 8 ) cdj0 + complex ( kind = 8 ) cdj1 + complex ( kind = 8 ) cdy0 + complex ( kind = 8 ) cdy1 + complex ( kind = 8 ) ci + complex ( kind = 8 ) cp + complex ( kind = 8 ) cp0 + complex ( kind = 8 ) cp1 + complex ( kind = 8 ) cq0 + complex ( kind = 8 ) cq1 + complex ( kind = 8 ) cr + complex ( kind = 8 ) cs + complex ( kind = 8 ) ct1 + complex ( kind = 8 ) ct2 + complex ( kind = 8 ) cu + real ( kind = 8 ) el + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + real ( kind = 8 ) pi + real ( kind = 8 ) rp2 + real ( kind = 8 ) w0 + real ( kind = 8 ) w1 + complex ( kind = 8 ) z + complex ( kind = 8 ) z1 + complex ( kind = 8 ) z2 + + pi = 3.141592653589793D+00 + el = 0.5772156649015329D+00 + rp2 = 2.0D+00 / pi + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + a0 = abs ( z ) + z2 = z * z + z1 = z + + if ( a0 == 0.0D+00 ) then + cbj0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cbj1 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdj0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdj1 = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) + cby0 = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cby1 = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdy0 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdy1 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + return + end if + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + z1 = -z + end if + + if ( a0 <= 12.0D+00 ) then + + cbj0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 40 + cr = -0.25D+00 * cr * z2 / ( k * k ) + cbj0 = cbj0 + cr + if ( abs ( cr ) < abs ( cbj0 ) * 1.0D-15 ) then + exit + end if + end do + + cbj1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 40 + cr = -0.25D+00 * cr * z2 / ( k * ( k + 1.0D+00 ) ) + cbj1 = cbj1 + cr + if ( abs ( cr ) < abs ( cbj1 ) * 1.0D-15 ) then + exit + end if + end do + + cbj1 = 0.5D+00 * z1 * cbj1 + w0 = 0.0D+00 + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 40 + w0 = w0 + 1.0D+00 / k + cr = -0.25D+00 * cr / ( k * k ) * z2 + cp = cr * w0 + cs = cs + cp + if ( abs ( cp ) < abs ( cs ) * 1.0D-15 ) then + exit + end if + end do + + cby0 = rp2 * ( log ( z1 / 2.0D+00 ) + el ) * cbj0 - rp2 * cs + w1 = 0.0D+00 + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cs = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 40 + w1 = w1 + 1.0D+00 / k + cr = -0.25D+00 * cr / ( k * ( k + 1 ) ) * z2 + cp = cr * ( 2.0D+00 * w1 + 1.0D+00 / ( k + 1.0D+00 ) ) + cs = cs + cp + if ( abs ( cp ) < abs ( cs ) * 1.0D-15 ) then + exit + end if + end do + + cby1 = rp2 * ( ( log ( z1 / 2.0D+00 ) + el ) * cbj1 & + - 1.0D+00 / z1 - 0.25D+00 * z1 * cs ) + + else + + if ( a0 < 35.0D+00 ) then + k0 = 12 + else if ( a0 < 50.0D+00 ) then + k0 = 10 + else + k0 = 8 + end if + + ct1 = z1 - 0.25D+00 * pi + + cp0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + cp0 = cp0 + a(k) * z1 ** ( - 2 * k ) + end do + + cq0 = -0.125D+00 / z1 + do k = 1, k0 + cq0 = cq0 + b(k) * z1 ** ( - 2 * k - 1 ) + end do + + cu = sqrt ( rp2 / z1 ) + cbj0 = cu * ( cp0 * cos ( ct1 ) - cq0 * sin ( ct1 ) ) + cby0 = cu * ( cp0 * sin ( ct1 ) + cq0 * cos ( ct1 ) ) + ct2 = z1 - 0.75D+00 * pi + + cp1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + cp1 = cp1 + a1(k) * z1 ** ( - 2 * k ) + end do + + cq1 = 0.375D+00 / z1 + do k = 1, k0 + cq1 = cq1 + b1(k) * z1 ** ( - 2 * k - 1 ) + end do + + cbj1 = cu * ( cp1 * cos ( ct2 ) - cq1 * sin ( ct2 ) ) + cby1 = cu * ( cp1 * sin ( ct2 ) + cq1 * cos ( ct2 ) ) + + end if + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + if ( imag ( z ) < 0.0D+00 ) then + cby0 = cby0 - 2.0D+00 * ci * cbj0 + cby1 = - ( cby1 - 2.0D+00 * ci * cbj1 ) + else + cby0 = cby0 + 2.0D+00 * ci * cbj0 + cby1 = - ( cby1 + 2.0D+00 * ci * cbj1 ) + end if + cbj1 = -cbj1 + end if + + cdj0 = -cbj1 + cdj1 = cbj0 - 1.0D+00 / z * cbj1 + cdy0 = -cby1 + cdy1 = cby0 - 1.0D+00 / z * cby1 + + return +end +subroutine cjylv ( v, z, cbjv, cdjv, cbyv, cdyv ) + +!*****************************************************************************80 +! +!! CJYLV: Bessel functions Jv(z), Yv(z) of complex argument and large order v. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 25 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order of Jv(z) and Yv(z). +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) CBJV, CDJV, CBYV, CDYV, the values of Jv(z), +! Jv'(z), Yv(z), Yv'(z). +! + implicit none + + real ( kind = 8 ) a(91) + complex ( kind = 8 ) cbjv + complex ( kind = 8 ) cbyv + complex ( kind = 8 ) cdjv + complex ( kind = 8 ) cdyv + complex ( kind = 8 ) ceta + complex ( kind = 8 ) cf(12) + complex ( kind = 8 ) cfj + complex ( kind = 8 ) cfy + complex ( kind = 8 ) csj + complex ( kind = 8 ) csy + complex ( kind = 8 ) ct + complex ( kind = 8 ) ct2 + complex ( kind = 8 ) cws + integer ( kind = 4 ) i + integer ( kind = 4 ) k + integer ( kind = 4 ) km + integer ( kind = 4 ) l + integer ( kind = 4 ) l0 + integer ( kind = 4 ) lf + real ( kind = 8 ) pi + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) vr + complex ( kind = 8 ) z + + km = 12 + call cjk ( km, a ) + pi = 3.141592653589793D+00 + + do l = 1, 0, -1 + + v0 = v - l + cws = sqrt ( 1.0D+00 - ( z / v0 ) * ( z / v0 ) ) + ceta = cws + log ( z / v0 / ( 1.0D+00 + cws ) ) + ct = 1.0D+00 / cws + ct2 = ct * ct + + do k = 1, km + l0 = k * ( k + 1 ) / 2 + 1 + lf = l0 + k + cf(k) = a(lf) + do i = lf - 1, l0, -1 + cf(k) = cf(k) * ct2 + a(i) + end do + cf(k) = cf(k) * ct ** k + end do + + vr = 1.0D+00 / v0 + csj = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, km + csj = csj + cf(k) * vr ** k + end do + cbjv = sqrt ( ct / ( 2.0D+00 * pi * v0 ) ) * exp ( v0 * ceta ) * csj + if ( l == 1 ) then + cfj = cbjv + end if + csy = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, km + csy = csy + ( -1.0D+00 ) ** k * cf(k) * vr ** k + end do + cbyv = - sqrt ( 2.0D+00 * ct / ( pi * v0 ) ) * exp ( - v0 * ceta ) * csy + if ( l == 1 ) then + cfy = cbyv + end if + + end do + + cdjv = - v / z * cbjv + cfj + cdyv = - v / z * cbyv + cfy + + return +end +subroutine cjyna ( n, z, nm, cbj, cdj, cby, cdy ) + +!*****************************************************************************80 +! +!! CJYNA: Bessel functions and derivatives, Jn(z) and Yn(z) of complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 02 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of Jn(z) and Yn(z). +! +! Input, complex ( kind = 8 ) Z, the argument of Jn(z) and Yn(z). +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, complex ( kind = 8 ), CBJ(0:N), CDJ(0:N), CBY(0:N), CDY(0:N), +! the values of Jn(z), Jn'(z), Yn(z), Yn'(z). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) a0 + complex ( kind = 8 ) cbj(0:n) + complex ( kind = 8 ) cbj0 + complex ( kind = 8 ) cbj1 + complex ( kind = 8 ) cby(0:n) + complex ( kind = 8 ) cby0 + complex ( kind = 8 ) cby1 + complex ( kind = 8 ) cdj(0:n) + complex ( kind = 8 ) cdj0 + complex ( kind = 8 ) cdj1 + complex ( kind = 8 ) cdy(0:n) + complex ( kind = 8 ) cdy0 + complex ( kind = 8 ) cdy1 + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cf2 + complex ( kind = 8 ) cg0 + complex ( kind = 8 ) cg1 + complex ( kind = 8 ) ch0 + complex ( kind = 8 ) ch1 + complex ( kind = 8 ) ch2 + complex ( kind = 8 ) cj0 + complex ( kind = 8 ) cj1 + complex ( kind = 8 ) cjk + complex ( kind = 8 ) cp11 + complex ( kind = 8 ) cp12 + complex ( kind = 8 ) cp21 + complex ( kind = 8 ) cp22 + complex ( kind = 8 ) cs + complex ( kind = 8 ) cyk + complex ( kind = 8 ) cyl1 + complex ( kind = 8 ) cyl2 + complex ( kind = 8 ) cylk + integer ( kind = 4 ) k + integer ( kind = 4 ) lb + integer ( kind = 4 ) lb0 + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) pi + real ( kind = 8 ) wa + real ( kind = 8 ) ya0 + real ( kind = 8 ) ya1 + real ( kind = 8 ) yak + complex ( kind = 8 ) z + + pi = 3.141592653589793D+00 + a0 = abs ( z ) + nm = n + + if ( a0 < 1.0D-100 ) then + do k = 0, n + cbj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cby(k) = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdy(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + end do + cbj(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cdj(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) + return + end if + + call cjy01 ( z, cbj0, cdj0, cbj1, cdj1, cby0, cdy0, cby1, cdy1 ) + cbj(0) = cbj0 + cbj(1) = cbj1 + cby(0) = cby0 + cby(1) = cby1 + cdj(0) = cdj0 + cdj(1) = cdj1 + cdy(0) = cdy0 + cdy(1) = cdy1 + + if ( n <= 1 ) then + return + end if + + if ( n < int ( 0.25D+00 * a0 ) ) then + + cj0 = cbj0 + cj1 = cbj1 + do k = 2, n + cjk = 2.0D+00 * ( k - 1.0D+00 ) / z * cj1 - cj0 + cbj(k) = cjk + cj0 = cj1 + cj1 = cjk + end do + + else + + m = msta1 ( a0, 200 ) + + if ( m < n ) then + nm = m + else + m = msta2 ( a0, n, 15 ) + end if + + cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) + do k = m, 0, -1 + cf = 2.0D+00 * ( k + 1.0D+00 ) / z * cf1 - cf2 + if ( k <= nm ) then + cbj(k) = cf + end if + cf2 = cf1 + cf1 = cf + end do + + if ( abs ( cbj1 ) < abs ( cbj0 ) ) then + cs = cbj0 / cf + else + cs = cbj1 / cf2 + end if + + do k = 0, nm + cbj(k) = cs * cbj(k) + end do + + end if + + do k = 2, nm + cdj(k) = cbj(k-1) - k / z * cbj(k) + end do + ya0 = abs ( cby0 ) + lb = 0 + cg0 = cby0 + cg1 = cby1 + do k = 2, nm + cyk = 2.0D+00 * ( k - 1.0D+00 ) / z * cg1 - cg0 + if ( abs ( cyk ) <= 1.0D+290 ) then + yak = abs ( cyk ) + ya1 = abs ( cg0 ) + if ( yak < ya0 .and. yak < ya1 ) then + lb = k + end if + cby(k) = cyk + cg0 = cg1 + cg1 = cyk + end if + end do + + if ( 4 < lb .and. imag ( z ) /= 0.0D+00 ) then + + do + + if ( lb == lb0 ) then + exit + end if + + ch2 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + ch1 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + lb0 = lb + do k = lb, 1, -1 + ch0 = 2.0D+00 * k / z * ch1 - ch2 + ch2 = ch1 + ch1 = ch0 + end do + cp12 = ch0 + cp22 = ch2 + ch2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + ch1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = lb, 1, -1 + ch0 = 2.0D+00 * k / z * ch1 - ch2 + ch2 = ch1 + ch1 = ch0 + end do + cp11 = ch0 + cp21 = ch2 + + if ( lb == nm ) then + cbj(lb+1) = 2.0D+00 * lb / z * cbj(lb) - cbj(lb-1) + end if + + if ( abs ( cbj(1) ) < abs ( cbj(0) ) ) then + cby(lb+1) = ( cbj(lb+1) * cby0 - 2.0D+00 * cp11 / ( pi * z ) ) / cbj(0) + cby(lb) = ( cbj(lb) * cby0 + 2.0D+00 * cp12 / ( pi * z ) ) / cbj(0) + else + cby(lb+1) = ( cbj(lb+1) * cby1 - 2.0D+00 * cp21 / ( pi * z ) ) / cbj(1) + cby(lb) = ( cbj(lb) * cby1 + 2.0D+00 * cp22 / ( pi * z ) ) / cbj(1) + end if + + cyl2 = cby(lb+1) + cyl1 = cby(lb) + do k = lb - 1, 0, -1 + cylk = 2.0D+00 * ( k + 1.0D+00 ) / z * cyl1 - cyl2 + cby(k) = cylk + cyl2 = cyl1 + cyl1 = cylk + end do + + cyl1 = cby(lb) + cyl2 = cby(lb+1) + do k = lb + 1, nm - 1 + cylk = 2.0D+00 * k / z * cyl2 - cyl1 + cby(k+1) = cylk + cyl1 = cyl2 + cyl2 = cylk + end do + + do k = 2, nm + wa = abs ( cby(k) ) + if ( wa < abs ( cby(k-1) ) ) then + lb = k + end if + end do + + end do + + end if + + do k = 2, nm + cdy(k) = cby(k-1) - k / z * cby(k) + end do + + return +end +subroutine cjynb ( n, z, nm, cbj, cdj, cby, cdy ) + +!*****************************************************************************80 +! +!! CJYNB: Bessel functions, derivatives, Jn(z) and Yn(z) of complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 03 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of Jn(z) and Yn(z). +! +! Input, complex ( kind = 8 ) Z, the argument of Jn(z) and Yn(z). +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, complex ( kind = 8 ) CBJ(0:N), CDJ(0:N), CBY(0:N), CDY(0:N), +! the values of Jn(z), Jn'(z), Yn(z), Yn'(z). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ), save, dimension ( 4 ) :: a = (/ & + -0.7031250000000000D-01, 0.1121520996093750D+00, & + -0.5725014209747314D+00, 0.6074042001273483D+01 /) + real ( kind = 8 ) a0 + real ( kind = 8 ), save, dimension ( 4 ) :: a1 = (/ & + 0.1171875000000000D+00,-0.1441955566406250D+00, & + 0.6765925884246826D+00,-0.6883914268109947D+01 /) + real ( kind = 8 ), save, dimension ( 4 ) :: b = (/ & + 0.7324218750000000D-01,-0.2271080017089844D+00, & + 0.1727727502584457D+01,-0.2438052969955606D+02 /) + real ( kind = 8 ), save, dimension ( 4 ) :: b1 = (/ & + -0.1025390625000000D+00,0.2775764465332031D+00, & + -0.1993531733751297D+01,0.2724882731126854D+02 /) + complex ( kind = 8 ) cbj(0:n) + complex ( kind = 8 ) cbj0 + complex ( kind = 8 ) cbj1 + complex ( kind = 8 ) cbjk + complex ( kind = 8 ) cbs + complex ( kind = 8 ) cby(0:n) + complex ( kind = 8 ) cby0 + complex ( kind = 8 ) cby1 + complex ( kind = 8 ) cdj(0:n) + complex ( kind = 8 ) cdy(0:n) + complex ( kind = 8 ) ce + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cf2 + complex ( kind = 8 ) cp0 + complex ( kind = 8 ) cp1 + complex ( kind = 8 ) cq0 + complex ( kind = 8 ) cq1 + complex ( kind = 8 ) cs0 + complex ( kind = 8 ) csu + complex ( kind = 8 ) csv + complex ( kind = 8 ) ct1 + complex ( kind = 8 ) ct2 + complex ( kind = 8 ) cu + complex ( kind = 8 ) cyy + real ( kind = 8 ) el + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) pi + real ( kind = 8 ) r2p + real ( kind = 8 ) y0 + complex ( kind = 8 ) z + + el = 0.5772156649015329D+00 + pi = 3.141592653589793D+00 + r2p = 0.63661977236758D+00 + y0 = abs ( imag ( z ) ) + a0 = abs ( z ) + nm = n + + if ( a0 < 1.0D-100 ) then + do k = 0, n + cbj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cby(k) = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdy(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + end do + cbj(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cdj(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) + return + end if + + if ( a0 <= 300.0D+00 .or. 80 < n ) then + + if ( n == 0 ) then + nm = 1 + end if + m = msta1 ( a0, 200 ) + if ( m < nm ) then + nm = m + else + m = msta2 ( a0, nm, 15 ) + end if + + cbs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + csu = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + csv = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) + + do k = m, 0, -1 + cf = 2.0D+00 * ( k + 1.0D+00 ) / z * cf1 - cf2 + if ( k <= nm ) then + cbj(k) = cf + end if + if ( k == 2 * int ( k / 2 ) .and. k .ne. 0 ) then + if ( y0 <= 1.0D+00 ) then + cbs = cbs + 2.0D+00 * cf + else + cbs = cbs + ( -1.0D+00 ) ** ( k / 2 ) * 2.0D+00 * cf + end if + csu = csu + ( -1.0D+00 ) ** ( k / 2 ) * cf / k + else if ( 1 < k ) then + csv = csv + ( -1.0D+00 ) ** ( k / 2 ) * k / ( k * k - 1.0D+00 ) * cf + end if + cf2 = cf1 + cf1 = cf + end do + + if ( y0 <= 1.0D+00 ) then + cs0 = cbs + cf + else + cs0 = ( cbs + cf ) / cos ( z ) + end if + + do k = 0, nm + cbj(k) = cbj(k) / cs0 + end do + + ce = log ( z / 2.0D+00 ) + el + cby(0) = r2p * ( ce * cbj(0) - 4.0D+00 * csu / cs0 ) + cby(1) = r2p * ( - cbj(0) / z + ( ce - 1.0D+00 ) * cbj(1) & + - 4.0D+00 * csv / cs0 ) + + else + + ct1 = z - 0.25D+00 * pi + cp0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 4 + cp0 = cp0 + a(k) * z ** ( - 2 * k ) + end do + cq0 = -0.125D+00 / z + do k = 1, 4 + cq0 = cq0 + b(k) * z ** ( - 2 * k - 1 ) + end do + cu = sqrt ( r2p / z ) + cbj0 = cu * ( cp0 * cos ( ct1 ) - cq0 * sin ( ct1 ) ) + cby0 = cu * ( cp0 * sin ( ct1 ) + cq0 * cos ( ct1 ) ) + cbj(0) = cbj0 + cby(0) = cby0 + ct2 = z - 0.75D+00 * pi + cp1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 4 + cp1 = cp1 + a1(k) * z ** ( - 2 * k ) + end do + cq1 = 0.375D+00 / z + do k = 1, 4 + cq1 = cq1 + b1(k) * z ** ( - 2 * k - 1 ) + end do + cbj1 = cu * ( cp1 * cos ( ct2 ) - cq1 * sin ( ct2 ) ) + cby1 = cu * ( cp1 * sin ( ct2 ) + cq1 * cos ( ct2 ) ) + cbj(1) = cbj1 + cby(1) = cby1 + do k = 2, nm + cbjk = 2.0D+00 * ( k - 1.0D+00 ) / z * cbj1 - cbj0 + cbj(k) = cbjk + cbj0 = cbj1 + cbj1 = cbjk + end do + end if + + cdj(0) = -cbj(1) + do k = 1, nm + cdj(k) = cbj(k-1) - k / z * cbj(k) + end do + + if ( 1.0D+00 < abs ( cbj(0) ) ) then + cby(1) = ( cbj(1) * cby(0) - 2.0D+00 / ( pi * z ) ) / cbj(0) + end if + + do k = 2, nm + if ( abs ( cbj(k-2) ) <= abs ( cbj(k-1) ) ) then + cyy = ( cbj(k) * cby(k-1) - 2.0D+00 / ( pi * z ) ) / cbj(k-1) + else + cyy = ( cbj(k) * cby(k-2) - 4.0D+00 * ( k - 1.0D+00 ) & + / ( pi * z * z ) ) / cbj(k-2) + end if + cby(k) = cyy + end do + + cdy(0) = -cby(1) + do k = 1, nm + cdy(k) = cby(k-1) - k / z * cby(k) + end do + + return +end +subroutine cjyva ( v, z, vm, cbj, cdj, cby, cdy ) + +!*****************************************************************************80 +! +!! CJYVA: Bessel functions and derivatives, Jv(z) and Yv(z) of complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 03 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order of Jv(z) and Yv(z). +! +! Input, complex ( kind = 8 ), the argument. +! +! Output, real ( kind = 8 ) VM, the highest order computed. +! +! Output, real ( kind = 8 ) CBJ(0:*), CDJ(0:*), CBY(0:*), CDY(0:*), +! the values of Jn+v0(z), Jn+v0'(z), Yn+v0(z), Yn+v0'(z). +! + implicit none + + real ( kind = 8 ) a0 + complex ( kind = 8 ) ca + complex ( kind = 8 ) ca0 + complex ( kind = 8 ) cb + complex ( kind = 8 ) cbj(0:*) + complex ( kind = 8 ) cby(0:*) + complex ( kind = 8 ) cck + complex ( kind = 8 ) cdj(0:*) + complex ( kind = 8 ) cdy(0:*) + complex ( kind = 8 ) cec + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf0 + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cf2 + complex ( kind = 8 ) cfac0 + complex ( kind = 8 ) cfac1 + complex ( kind = 8 ) cg0 + complex ( kind = 8 ) cg1 + complex ( kind = 8 ) ch0 + complex ( kind = 8 ) ch1 + complex ( kind = 8 ) ch2 + complex ( kind = 8 ) ci + complex ( kind = 8 ) cju0 + complex ( kind = 8 ) cju1 + complex ( kind = 8 ) cjv0 + complex ( kind = 8 ) cjv1 + complex ( kind = 8 ) cjvl + complex ( kind = 8 ) cp11 + complex ( kind = 8 ) cp12 + complex ( kind = 8 ) cp21 + complex ( kind = 8 ) cp22 + complex ( kind = 8 ) cpz + complex ( kind = 8 ) cqz + complex ( kind = 8 ) cr + complex ( kind = 8 ) cr0 + complex ( kind = 8 ) cr1 + complex ( kind = 8 ) crp + complex ( kind = 8 ) crq + complex ( kind = 8 ) cs + complex ( kind = 8 ) cs0 + complex ( kind = 8 ) cs1 + complex ( kind = 8 ) csk + complex ( kind = 8 ) cyk + complex ( kind = 8 ) cyl1 + complex ( kind = 8 ) cyl2 + complex ( kind = 8 ) cylk + complex ( kind = 8 ) cyv0 + complex ( kind = 8 ) cyv1 + real ( kind = 8 ) ga + real ( kind = 8 ) gb + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + integer ( kind = 4 ) l + integer ( kind = 4 ) lb + integer ( kind = 4 ) lb0 + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) n + real ( kind = 8 ) pi + real ( kind = 8 ) pv0 + real ( kind = 8 ) pv1 + real ( kind = 8 ) rp2 + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) vg + real ( kind = 8 ) vl + real ( kind = 8 ) vm + real ( kind = 8 ) vv + real ( kind = 8 ) w0 + real ( kind = 8 ) w1 + real ( kind = 8 ) wa + real ( kind = 8 ) ya0 + real ( kind = 8 ) ya1 + real ( kind = 8 ) yak + complex ( kind = 8 ) z + complex ( kind = 8 ) z1 + complex ( kind = 8 ) z2 + complex ( kind = 8 ) zk + + pi = 3.141592653589793D+00 + rp2 = 0.63661977236758D+00 + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + a0 = abs ( z ) + z1 = z + z2 = z * z + n = int ( v ) + v0 = v - n + pv0 = pi * v0 + pv1 = pi * ( 1.0D+00 + v0 ) + + if ( a0 < 1.0D-100 ) then + + do k = 0, n + cbj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cby(k) = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdy(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + end do + + if ( v0 == 0.0D+00 ) then + cbj(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cdj(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) + else + cdj(0) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + end if + + vm = v + return + + end if + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + z1 = -z + end if + + if ( a0 <= 12.0D+00 ) then + + do l = 0, 1 + vl = v0 + l + cjvl = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 40 + cr = -0.25D+00 * cr * z2 / ( k * ( k + vl ) ) + cjvl = cjvl + cr + if ( abs ( cr ) < abs ( cjvl ) * 1.0D-15 ) then + exit + end if + end do + + vg = 1.0D+00 + vl + call gamma ( vg, ga ) + ca = ( 0.5D+00 * z1 ) ** vl / ga + + if ( l == 0 ) then + cjv0 = cjvl * ca + else + cjv1 = cjvl * ca + end if + + end do + + else + + if ( a0 < 35.0D+00 ) then + k0 = 11 + else if ( a0 <50.0D+00 ) then + k0 = 10 + else + k0 = 8 + end if + + do j = 0, 1 + vv = 4.0D+00 * ( j + v0 ) * ( j + v0 ) + cpz = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + crp = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + crp = - 0.78125D-02 * crp & + * ( vv - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & + * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + / ( k * ( 2.0D+00 * k - 1.0D+00 ) * z2 ) + cpz = cpz + crp + end do + cqz = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + crq = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + crq = -0.78125D-02 * crq & + * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + * ( vv - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & + / ( k * ( 2.0D+00 * k + 1.0D+00 ) * z2 ) + cqz = cqz + crq + end do + cqz = 0.125D+00 * ( vv - 1.0D+00 ) * cqz / z1 + zk = z1 - ( 0.5D+00 * ( j + v0 ) + 0.25D+00 ) * pi + ca0 = sqrt ( rp2 / z1 ) + cck = cos ( zk ) + csk = sin ( zk ) + if ( j == 0 ) then + cjv0 = ca0 * ( cpz * cck - cqz * csk ) + cyv0 = ca0 * ( cpz * csk + cqz * cck ) + else if ( j == 1 ) then + cjv1 = ca0 * ( cpz * cck - cqz * csk ) + cyv1 = ca0 * ( cpz * csk + cqz * cck ) + end if + end do + + end if + + if ( a0 <= 12.0D+00 ) then + + if ( v0 .ne. 0.0D+00 ) then + + do l = 0, 1 + vl = v0 + l + cjvl = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 40 + cr = -0.25D+00 * cr * z2 / ( k * ( k - vl ) ) + cjvl = cjvl + cr + if ( abs ( cr ) < abs ( cjvl ) * 1.0D-15 ) then + exit + end if + end do + + vg = 1.0D+00 - vl + call gamma ( vg, gb ) + cb = ( 2.0D+00 / z1 ) ** vl / gb + if ( l == 0 ) then + cju0 = cjvl * cb + else + cju1 = cjvl * cb + end if + end do + cyv0 = ( cjv0 * cos ( pv0 ) - cju0 ) / sin ( pv0 ) + cyv1 = ( cjv1 * cos ( pv1 ) - cju1 ) / sin ( pv1 ) + + else + + cec = log ( z1 / 2.0D+00 ) + 0.5772156649015329D+00 + cs0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + w0 = 0.0D+00 + cr0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 30 + w0 = w0 + 1.0D+00 / k + cr0 = -0.25D+00 * cr0 / ( k * k ) * z2 + cs0 = cs0 + cr0 * w0 + end do + cyv0 = rp2 * ( cec * cjv0 - cs0 ) + cs1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + w1 = 0.0D+00 + cr1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 30 + w1 = w1 + 1.0D+00 / k + cr1 = -0.25D+00 * cr1 / ( k * ( k + 1 ) ) * z2 + cs1 = cs1 + cr1 * ( 2.0D+00 * w1 + 1.0D+00 / ( k + 1.0D+00 ) ) + end do + cyv1 = rp2 * ( cec * cjv1 - 1.0D+00 / z1 - 0.25D+00 * z1 * cs1 ) + + end if + + end if + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + + cfac0 = exp ( pv0 * ci ) + cfac1 = exp ( pv1 * ci ) + + if ( imag ( z ) < 0.0D+00 ) then + cyv0 = cfac0 * cyv0 - 2.0D+00 * ci * cos ( pv0 ) * cjv0 + cyv1 = cfac1 * cyv1 - 2.0D+00 * ci * cos ( pv1 ) * cjv1 + cjv0 = cjv0 / cfac0 + cjv1 = cjv1 / cfac1 + else if ( 0.0D+00 < imag ( z ) ) then + cyv0 = cyv0 / cfac0 + 2.0D+00 * ci * cos ( pv0 ) * cjv0 + cyv1 = cyv1 / cfac1 + 2.0D+00 * ci * cos ( pv1 ) * cjv1 + cjv0 = cfac0 * cjv0 + cjv1 = cfac1 * cjv1 + end if + + end if + + cbj(0) = cjv0 + cbj(1) = cjv1 + + if ( 2 <= n .and. n <= int ( 0.25D+00 * a0 ) ) then + + cf0 = cjv0 + cf1 = cjv1 + do k = 2, n + cf = 2.0D+00 * ( k + v0 - 1.0D+00 ) / z * cf1 - cf0 + cbj(k) = cf + cf0 = cf1 + cf1 = cf + end do + + else if ( 2 <= n ) then + + m = msta1 ( a0, 200 ) + if ( m < n ) then + n = m + else + m = msta2 ( a0, n, 15 ) + end if + cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) + do k = m, 0, -1 + cf = 2.0D+00 * ( v0 + k + 1.0D+00 ) / z * cf1 - cf2 + if ( k <= n ) then + cbj(k) = cf + end if + cf2 = cf1 + cf1 = cf + end do + if ( abs ( cjv1 ) < abs ( cjv0 ) ) then + cs = cjv0 / cf + else + cs = cjv1 / cf2 + end if + + do k = 0, n + cbj(k) = cs * cbj(k) + end do + + end if + + cdj(0) = v0 / z * cbj(0) - cbj(1) + do k = 1, n + cdj(k) = - ( k + v0 ) / z * cbj(k) + cbj(k-1) + end do + + cby(0) = cyv0 + cby(1) = cyv1 + ya0 = abs ( cyv0 ) + lb = 0 + cg0 = cyv0 + cg1 = cyv1 + do k = 2, n + cyk = 2.0D+00 * ( v0 + k - 1.0D+00 ) / z * cg1 - cg0 + if ( abs ( cyk ) <= 1.0D+290 ) then + yak = abs ( cyk ) + ya1 = abs ( cg0 ) + if ( yak < ya0 .and. yak < ya1 ) then + lb = k + end if + cby(k) = cyk + cg0 = cg1 + cg1 = cyk + end if + end do + + if ( 4 < lb .and. imag ( z ) /= 0.0D+00 ) then + + do + + if ( lb == lb0 ) then + exit + end if + + ch2 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + ch1 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + lb0 = lb + do k = lb, 1, -1 + ch0 = 2.0D+00 * ( k + v0 ) / z * ch1 - ch2 + ch2 = ch1 + ch1 = ch0 + end do + cp12 = ch0 + cp22 = ch2 + ch2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + ch1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = lb, 1, -1 + ch0 = 2.0D+00 * ( k + v0 ) / z * ch1 - ch2 + ch2 = ch1 + ch1 = ch0 + end do + cp11 = ch0 + cp21 = ch2 + + if ( lb == n ) then + cbj(lb+1) = 2.0D+00 * ( lb + v0 ) / z * cbj(lb) - cbj(lb-1) + end if + + if ( abs ( cbj(1) ) < abs ( cbj(0) ) ) then + cby(lb+1) = ( cbj(lb+1) * cyv0 - 2.0D+00 * cp11 / ( pi * z ) ) & + / cbj(0) + cby(lb) = ( cbj(lb) * cyv0 + 2.0D+00 * cp12 / ( pi * z ) ) / cbj(0) + else + cby(lb+1) = ( cbj(lb+1) * cyv1 - 2.0D+00 * cp21 / ( pi * z ) ) & + / cbj(1) + cby(lb) = ( cbj(lb) * cyv1 + 2.0D+00 * cp22 / ( pi * z ) ) / cbj(1) + end if + + cyl2 = cby(lb+1) + cyl1 = cby(lb) + do k = lb - 1, 0, -1 + cylk = 2.0D+00 * ( k + v0 + 1.0D+00 ) / z * cyl1 - cyl2 + cby(k) = cylk + cyl2 = cyl1 + cyl1 = cylk + end do + + cyl1 = cby(lb) + cyl2 = cby(lb+1) + do k = lb + 1, n - 1 + cylk = 2.0D+00 * ( k + v0 ) / z * cyl2 - cyl1 + cby(k+1) = cylk + cyl1 = cyl2 + cyl2 = cylk + end do + + do k = 2, n + wa = abs ( cby(k) ) + if ( wa < abs ( cby(k-1) ) ) then + lb = k + end if + end do + + end do + + end if + + cdy(0) = v0 / z * cby(0) - cby(1) + do k = 1, n + cdy(k) = cby(k-1) - ( k + v0 ) / z * cby(k) + end do + vm = n + v0 + + return +end +subroutine cjyvb ( v, z, vm, cbj, cdj, cby, cdy ) + +!*****************************************************************************80 +! +!! CJYVB: Bessel functions and derivatives, Jv(z) and Yv(z) of complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 03 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order of Jv(z) and Yv(z). +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, real ( kind = 8 ) VM, the highest order computed. +! +! Output, real ( kind = 8 ) CBJ(0:*), CDJ(0:*), CBY(0:*), CDY(0:*), +! the values of Jn+v0(z), Jn+v0'(z), Yn+v0(z), Yn+v0'(z). +! + implicit none + + real ( kind = 8 ) a0 + complex ( kind = 8 ) ca + complex ( kind = 8 ) ca0 + complex ( kind = 8 ) cb + complex ( kind = 8 ) cbj(0:*) + complex ( kind = 8 ) cby(0:*) + complex ( kind = 8 ) cck + complex ( kind = 8 ) cdj(0:*) + complex ( kind = 8 ) cdy(0:*) + complex ( kind = 8 ) cec + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cf2 + complex ( kind = 8 ) cfac0 + complex ( kind = 8 ) ci + complex ( kind = 8 ) cju0 + complex ( kind = 8 ) cjv0 + complex ( kind = 8 ) cjvn + complex ( kind = 8 ) cpz + complex ( kind = 8 ) cqz + complex ( kind = 8 ) cr + complex ( kind = 8 ) cr0 + complex ( kind = 8 ) crp + complex ( kind = 8 ) crq + complex ( kind = 8 ) cs + complex ( kind = 8 ) cs0 + complex ( kind = 8 ) csk + complex ( kind = 8 ) cyv0 + complex ( kind = 8 ) cyy + real ( kind = 8 ) ga + real ( kind = 8 ) gb + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) n + real ( kind = 8 ) pi + real ( kind = 8 ) pv0 + real ( kind = 8 ) rp2 + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) vg + real ( kind = 8 ) vm + real ( kind = 8 ) vv + real ( kind = 8 ) w0 + complex ( kind = 8 ) z + complex ( kind = 8 ) z1 + complex ( kind = 8 ) z2 + complex ( kind = 8 ) zk + + pi = 3.141592653589793D+00 + rp2 = 0.63661977236758D+00 + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + a0 = abs ( z ) + z1 = z + z2 = z * z + n = int ( v ) + v0 = v - n + pv0 = pi * v0 + + if ( a0 < 1.0D-100 ) then + + do k = 0, n + cbj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cby(k) = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdy(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + end do + + if ( v0 == 0.0D+00 ) then + cbj(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cdj(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) + else + cdj(0) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + end if + + vm = v + return + + end if + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + z1 = -z + end if + + if ( a0 <= 12.0D+00 ) then + + cjv0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 40 + cr = -0.25D+00 * cr * z2 / ( k * ( k + v0 ) ) + cjv0 = cjv0 + cr + if ( abs ( cr ) < abs ( cjv0 ) * 1.0D-15 ) then + exit + end if + end do + + vg = 1.0D+00 + v0 + call gamma ( vg, ga ) + ca = ( 0.5D+00 * z1 ) ** v0 / ga + cjv0 = cjv0 * ca + + else + + if ( a0 < 35.0D+00 ) then + k0 = 11 + else if ( a0 < 50.0D+00 ) then + k0 = 10 + else + k0 = 8 + end if + + vv = 4.0D+00 * v0 * v0 + cpz = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + crp = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + crp = -0.78125D-02 * crp & + * ( vv - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & + * ( vv - ( 4.0D+00 * k - 1.0D+00 ) **2 ) & + / ( k * ( 2.0D+00 * k - 1.0D+00 ) * z2 ) + cpz = cpz + crp + end do + cqz = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + crq = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + crq = -0.78125D-02 * crq & + * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + * ( vv - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & + / ( k * ( 2.0D+00 * k + 1.0D+00 ) * z2 ) + cqz = cqz + crq + end do + cqz = 0.125D+00 * ( vv - 1.0D+00 ) * cqz / z1 + zk = z1 - ( 0.5D+00 * v0 + 0.25D+00 ) * pi + ca0 = sqrt ( rp2 / z1 ) + cck = cos ( zk ) + csk = sin ( zk ) + cjv0 = ca0 * ( cpz * cck - cqz * csk ) + cyv0 = ca0 * ( cpz * csk + cqz * cck ) + + end if + + if ( a0 <= 12.0D+00 ) then + + if ( v0 .ne. 0.0D+00 ) then + + cjvn = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 40 + cr = -0.25D+00 * cr * z2 / ( k * ( k - v0 ) ) + cjvn = cjvn + cr + if ( abs ( cr ) < abs ( cjvn ) * 1.0D-15 ) then + exit + end if + end do + + vg = 1.0D+00 - v0 + call gamma ( vg, gb ) + cb = ( 2.0D+00 / z1 ) ** v0 / gb + cju0 = cjvn * cb + cyv0 = ( cjv0 * cos ( pv0 ) - cju0 ) / sin ( pv0 ) + + else + + cec = log ( z1 / 2.0D+00 ) + 0.5772156649015329D+00 + cs0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + w0 = 0.0D+00 + cr0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 30 + w0 = w0 + 1.0D+00 / k + cr0 = -0.25D+00 * cr0 / ( k * k ) * z2 + cs0 = cs0 + cr0 * w0 + end do + cyv0 = rp2 * ( cec * cjv0 - cs0 ) + + end if + + end if + + if ( n == 0 ) then + n = 1 + end if + + m = msta1 ( a0, 200 ) + if ( m < n ) then + n = m + else + m = msta2 ( a0, n, 15 ) + end if + + cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) + do k = m, 0, -1 + cf = 2.0D+00 * ( v0 + k + 1.0D+00 ) / z1 * cf1 - cf2 + if ( k <= n ) then + cbj(k) = cf + end if + cf2 = cf1 + cf1 = cf + end do + + cs = cjv0 / cf + do k = 0, n + cbj(k) = cs * cbj(k) + end do + + if ( real ( z, kind = 8 ) < 0.0D+00) then + + cfac0 = exp ( pv0 * ci ) + if ( imag ( z ) < 0.0D+00 ) then + cyv0 = cfac0 * cyv0 - 2.0D+00 * ci * cos ( pv0 ) * cjv0 + else if ( 0.0D+00 < imag ( z ) ) then + cyv0 = cyv0 / cfac0 + 2.0D+00 * ci * cos ( pv0 ) * cjv0 + end if + + do k = 0, n + if ( imag ( z ) < 0.0D+00) then + cbj(k) = exp ( - pi * ( k + v0 ) * ci ) * cbj(k) + else if ( 0.0D+00 < imag ( z ) ) then + cbj(k) = exp ( pi * ( k + v0 ) * ci ) * cbj(k) + end if + end do + + z1 = z1 + + end if + + cby(0) = cyv0 + do k = 1, n + cyy = ( cbj(k) * cby(k-1) - 2.0D+00 / ( pi * z ) ) / cbj(k-1) + cby(k) = cyy + end do + + cdj(0) = v0 / z * cbj(0) - cbj(1) + do k = 1, n + cdj(k) = - ( k + v0 ) / z * cbj(k) + cbj(k-1) + end do + + cdy(0) = v0 / z * cby(0) - cby(1) + do k = 1, n + cdy(k) = cby(k-1) - ( k + v0 ) / z * cby(k) + end do + + vm = n + v0 + + return +end +subroutine clpmn ( mm, m, n, x, y, cpm, cpd ) + +!*****************************************************************************80 +! +!! CLPMN: associated Legendre functions and derivatives for complex argument. +! +! Discussion: +! +! Compute the associated Legendre functions Pmn(z) +! and their derivatives Pmn'(z) for a complex argument +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 01 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) MM, the physical dimension of CPM and CPD. +! +! Input, integer ( kind = 4 ) M, N, the order and degree of Pmn(z). +! +! Input, real ( kind = 8 ) X, Y, the real and imaginary parts of +! the argument Z. +! +! Output, complex ( kind = 8 ) CPM(0:MM,0:N), CPD(0:MM,0:N), the values of +! Pmn(z) and Pmn'(z). +! + implicit none + + integer ( kind = 4 ) mm + + complex ( kind = 8 ) cpd(0:mm,0:n) + complex ( kind = 8 ) cpm(0:mm,0:n) + integer ( kind = 4 ) i + integer ( kind = 4 ) j + integer ( kind = 4 ) ls + integer ( kind = 4 ) m + integer ( kind = 4 ) n + real ( kind = 8 ) x + real ( kind = 8 ) y + complex ( kind = 8 ) z + complex ( kind = 8 ) zq + complex ( kind = 8 ) zs + + z = cmplx ( x, y, kind = 8 ) + + do i = 0, n + do j = 0, m + cpm(j,i) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cpd(j,i) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + end do + end do + + cpm(0,0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + + if ( abs ( x ) == 1.0D+00 .and. y == 0.0D+00 ) then + + do i = 1, n + cpm(0,i) = x ** i + cpd(0,i) = 0.5D+00 * i * ( i + 1 ) * x ** ( i + 1 ) + end do + + do j = 1, n + do i = 1, m + if ( i == 1 ) then + cpd(i,j) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + else if ( i == 2 ) then + cpd(i,j) = -0.25D+00 & + * ( j + 2 ) * ( j + 1 ) * j * ( j - 1 ) * x ** ( j + 1 ) + end if + end do + end do + + return + + end if + + if ( 1.0D+00 < abs ( z ) ) then + ls = -1 + else + ls = 1 + end if + + zq = sqrt ( ls * ( 1.0D+00 - z * z ) ) + zs = ls * ( 1.0D+00 - z * z ) + do i = 1, m + cpm(i,i) = -ls * ( 2.0D+00 * i - 1.0D+00 ) * zq * cpm(i-1,i-1) + end do + do i = 0, m + cpm(i,i+1) = ( 2.0D+00 * i + 1.0D+00 ) * z * cpm(i,i) + end do + + do i = 0, m + do j = i + 2, n + cpm(i,j) = ( ( 2.0D+00 * j - 1.0D+00 ) * z * cpm(i,j-1) & + - ( i + j - 1.0D+00 ) * cpm(i,j-2) ) / ( j - i ) + end do + end do + + cpd(0,0) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + do j = 1, n + cpd(0,j) = ls * j * ( cpm(0,j-1) - z * cpm(0,j) ) / zs + end do + + do i = 1, m + do j = i, n + cpd(i,j) = ls * i * z * cpm(i,j) / zs & + + ( j + i ) * ( j - i + 1.0D+00 ) / zq * cpm(i-1,j) + end do + end do + + return +end +subroutine clpn ( n, x, y, cpn, cpd ) + +!*****************************************************************************80 +! +!! CLPN computes Legendre functions and derivatives for complex argument. +! +! Discussion: +! +! Compute Legendre polynomials Pn(z) and their derivatives Pn'(z) for +! a complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 15 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the degree. +! +! Input, real ( kind = 8 ) X, Y, the real and imaginary parts +! of the argument. +! +! Output, complex ( kind = 8 ) CPN(0:N), CPD(0:N), the values of Pn(z) +! and Pn'(z). +! + implicit none + + integer ( kind = 4 ) n + + complex ( kind = 8 ) cp0 + complex ( kind = 8 ) cp1 + complex ( kind = 8 ) cpd(0:n) + complex ( kind = 8 ) cpf + complex ( kind = 8 ) cpn(0:n) + integer ( kind = 4 ) k + real ( kind = 8 ) x + real ( kind = 8 ) y + complex ( kind = 8 ) z + + z = cmplx ( x, y, kind = 8 ) + + cpn(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cpn(1) = z + cpd(0) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cpd(1) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + + cp0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cp1 = z + do k = 2, n + cpf = ( 2.0D+00 * k - 1.0D+00 ) / k * z * cp1 - ( k - 1.0D+00 ) / k * cp0 + cpn(k) = cpf + if ( abs ( x ) == 1.0D+00 .and. y == 0.0D+00 ) then + cpd(k) = 0.5D+00 * x ** ( k + 1 ) * k * ( k + 1.0D+00 ) + else + cpd(k) = k * ( cp1 - z * cpf ) / ( 1.0D+00 - z * z ) + end if + cp0 = cp1 + cp1 = cpf + end do + + return +end +subroutine clqmn ( mm, m, n, x, y, cqm, cqd ) + +!*****************************************************************************80 +! +!! CLQMN: associated Legendre functions and derivatives for complex argument. +! +! Discussion: +! +! This procedure computes the associated Legendre functions of the second +! kind, Qmn(z) and Qmn'(z), for a complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 02 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) MM, the physical dimension of CQM and CQD. +! +! Input, integer ( kind = 4 ) M, N, the order and degree of Qmn(z). +! +! Input, real ( kind = 8 ) X, Y, the real and imaginary parts of the +! argument Z. +! +! Output, complex ( kind = 8 ) CQM(0:MM,0:N), CQD(0:MM,0:N), the values of +! Qmn(z) and Qmn'(z). +! + implicit none + + integer ( kind = 4 ) mm + integer ( kind = 4 ) n + + complex ( kind = 8 ) cq0 + complex ( kind = 8 ) cq1 + complex ( kind = 8 ) cq10 + complex ( kind = 8 ) cqf + complex ( kind = 8 ) cqf0 + complex ( kind = 8 ) cqf1 + complex ( kind = 8 ) cqf2 + complex ( kind = 8 ) cqm(0:mm,0:n) + complex ( kind = 8 ) cqd(0:mm,0:n) + integer ( kind = 4 ) i + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) km + integer ( kind = 4 ) ls + integer ( kind = 4 ) m + real ( kind = 8 ) x + real ( kind = 8 ) xc + real ( kind = 8 ) y + complex ( kind = 8 ) z + complex ( kind = 8 ) zq + complex ( kind = 8 ) zs + + z = cmplx ( x, y, kind = 8 ) + + if ( abs ( x ) == 1.0D+00 .and. y == 0.0D+00 ) then + do i = 0, m + do j = 0, n + cqm(i,j) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cqd(i,j) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + end do + end do + return + end if + + xc = abs ( z ) + + if ( imag ( z ) == 0.0D+00 .or. xc < 1.0D+00 ) then + ls = 1 + end if + + if ( 1.0D+00 < xc ) then + ls = -1 + end if + + zq = sqrt ( ls * ( 1.0D+00 - z * z ) ) + zs = ls * ( 1.0D+00 - z * z ) + cq0 = 0.5D+00 * log ( ls * ( 1.0D+00 + z ) / ( 1.0D+00 - z ) ) + + if ( xc < 1.0001D+00 ) then + + cqm(0,0) = cq0 + cqm(0,1) = z * cq0 - 1.0D+00 + cqm(1,0) = -1.0D+00 / zq + cqm(1,1) = - zq * ( cq0 + z / ( 1.0D+00 - z * z ) ) + do i = 0, 1 + do j = 2, n + cqm(i,j) = ( ( 2.0D+00 * j - 1.0D+00 ) * z * cqm(i,j-1) & + - ( j + i - 1.0D+00 ) * cqm(i,j-2) ) / ( j - i ) + end do + end do + + do j = 0, n + do i = 2, m + cqm(i,j) = -2.0D+00 * ( i - 1.0D+00 ) * z / zq * cqm(i-1,j) & + - ls * ( j + i - 1.0D+00 ) * ( j - i + 2.0D+00 ) * cqm(i-2,j) + end do + end do + + else + + if ( 1.1D+00 < xc ) then + km = 40 + m + n + else + km = ( 40 + m + n ) * int ( - 1.0D+00 - 1.8D+00 * log ( xc - 1.0D+00 ) ) + end if + + cqf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cqf1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = km, 0, -1 + cqf0 = ( ( 2 * k + 3.0D+00 ) * z * cqf1 & + - ( k + 2.0D+00 ) * cqf2 ) / ( k + 1.0D+00 ) + if ( k <= n ) then + cqm(0,k) = cqf0 + end if + cqf2 = cqf1 + cqf1 = cqf0 + end do + + do k = 0, n + cqm(0,k) = cq0 * cqm(0,k) / cqf0 + end do + + cqf2 = 0.0D+00 + cqf1 = 1.0D+00 + do k = km, 0, -1 + cqf0 = ( ( 2 * k + 3.0D+00 ) * z * cqf1 & + - ( k + 1.0D+00 ) * cqf2 ) / ( k + 2.0D+00 ) + if ( k <= n ) then + cqm(1,k) = cqf0 + end if + cqf2 = cqf1 + cqf1 = cqf0 + end do + + cq10 = -1.0D+00 / zq + do k = 0, n + cqm(1,k) = cq10 * cqm(1,k) / cqf0 + end do + + do j = 0, n + cq0 = cqm(0,j) + cq1 = cqm(1,j) + do i = 0, m - 2 + cqf = -2.0D+00 * ( i + 1 ) * z / zq * cq1 & + + ( j - i ) * ( j + i + 1.0D+00 ) * cq0 + cqm(i+2,j) = cqf + cq0 = cq1 + cq1 = cqf + end do + end do + + end if + + cqd(0,0) = ls / zs + do j = 1, n + cqd(0,j) = ls * j * ( cqm(0,j-1) - z * cqm(0,j) ) / zs + end do + + do j = 0, n + do i = 1, m + cqd(i,j) = ls * i * z / zs * cqm(i,j) & + + ( i + j ) * ( j - i + 1.0D+00 ) / zq * cqm(i-1,j) + end do + end do + + return +end +subroutine clqn ( n, x, y, cqn, cqd ) + +!*****************************************************************************80 +! +!! CLQN: Legendre function Qn(z) and derivative Wn'(z) for complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 01 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the degree of Qn(z). +! +! Input, real ( kind = 8 ) X, Y, the real and imaginary parts of the +! argument Z. +! +! Output, complex ( kind = 8 ) CQN(0:N), CQD(0:N), the values of Qn(z) +! and Qn'(z. +! + implicit none + + integer ( kind = 4 ) n + + complex ( kind = 8 ) cq0 + complex ( kind = 8 ) cq1 + complex ( kind = 8 ) cqf0 + complex ( kind = 8 ) cqf1 + complex ( kind = 8 ) cqf2 + complex ( kind = 8 ) cqn(0:n) + complex ( kind = 8 ) cqd(0:n) + integer ( kind = 4 ) k + integer ( kind = 4 ) km + integer ( kind = 4 ) ls + real ( kind = 8 ) x + real ( kind = 8 ) y + complex ( kind = 8 ) z + + z = cmplx ( x, y, kind = 8 ) + + if ( z == 1.0D+00 ) then + do k = 0, n + cqn(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cqd(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + end do + return + end if + + if ( 1.0D+00 < abs ( z ) ) then + ls = -1 + else + ls = +1 + end if + + cq0 = 0.5D+00 * log ( ls * ( 1.0D+00 + z ) / ( 1.0D+00 - z ) ) + cq1 = z * cq0 - 1.0D+00 + cqn(0) = cq0 + cqn(1) = cq1 + + if ( abs ( z ) < 1.0001D+00 ) then + + cqf0 = cq0 + cqf1 = cq1 + do k = 2, n + cqf2 = ( ( 2.0D+00 * k - 1.0D+00 ) * z * cqf1 & + - ( k - 1.0D+00 ) * cqf0 ) / k + cqn(k) = cqf2 + cqf0 = cqf1 + cqf1 = cqf2 + end do + + else + + if ( 1.1D+00 < abs ( z ) ) then + km = 40 + n + else + km = ( 40 + n ) * int ( - 1.0D+00 & + - 1.8D+00 * log ( abs ( z - 1.0D+00 ) ) ) + end if + + cqf2 = 0.0D+00 + cqf1 = 1.0D+00 + do k = km, 0, -1 + cqf0 = ( ( 2 * k + 3.0D+00 ) * z * cqf1 & + - ( k + 2.0D+00 ) * cqf2 ) / ( k + 1.0D+00 ) + if ( k <= n ) then + cqn(k) = cqf0 + end if + cqf2 = cqf1 + cqf1 = cqf0 + end do + do k = 0, n + cqn(k) = cqn(k) * cq0 / cqf0 + end do + end if + + cqd(0) = ( cqn(1) - z * cqn(0) ) / ( z * z - 1.0D+00 ) + do k = 1, n + cqd(k) = ( k * z * cqn(k) - k * cqn(k-1) ) / ( z * z - 1.0D+00 ) + end do + + return +end +subroutine comelp ( hk, ck, ce ) + +!*****************************************************************************80 +! +!! COMELP computes complete elliptic integrals K(k) and E(k). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 07 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) HK, the modulus. 0 <= HK <= 1. +! +! Output, real ( kind = 8 ) CK, CE, the values of K(HK) and E(HK). +! + implicit none + + real ( kind = 8 ) ae + real ( kind = 8 ) ak + real ( kind = 8 ) be + real ( kind = 8 ) bk + real ( kind = 8 ) ce + real ( kind = 8 ) ck + real ( kind = 8 ) hk + real ( kind = 8 ) pk + + pk = 1.0D+00 - hk * hk + + if ( hk == 1.0D+00 ) then + + ck = 1.0D+300 + ce = 1.0D+00 + + else + + ak = ((( & + 0.01451196212D+00 * pk & + + 0.03742563713D+00 ) * pk & + + 0.03590092383D+00 ) * pk & + + 0.09666344259D+00 ) * pk & + + 1.38629436112D+00 + + bk = ((( & + 0.00441787012D+00 * pk & + + 0.03328355346D+00 ) * pk & + + 0.06880248576D+00 ) * pk & + + 0.12498593597D+00 ) * pk & + + 0.5D+00 + + ck = ak - bk * log ( pk ) + + ae = ((( & + 0.01736506451D+00 * pk & + + 0.04757383546D+00 ) * pk & + + 0.0626060122D+00 ) * pk & + + 0.44325141463D+00 ) * pk & + + 1.0D+00 + + be = ((( & + 0.00526449639D+00 * pk & + + 0.04069697526D+00 ) * pk & + + 0.09200180037D+00 ) * pk & + + 0.2499836831D+00 ) * pk + + ce = ae - be * log ( pk ) + + end if + + return +end +subroutine cpbdn ( n, z, cpb, cpd ) + +!*****************************************************************************80 +! +!! CPBDN: parabolic cylinder function Dn(z) and Dn'(z) for complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 29 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) CPB(0:N), CPD(0:N), the values of Dn(z) +! and Dn'(z). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) a0 + complex ( kind = 8 ) c0 + complex ( kind = 8 ) ca0 + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf0 + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cfa + complex ( kind = 8 ) cfb + complex ( kind = 8 ) cpb(0:n) + complex ( kind = 8 ) cpd(0:n) + complex ( kind = 8 ) cs0 + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) n0 + integer ( kind = 4 ) n1 + integer ( kind = 4 ) nm1 + real ( kind = 8 ) pi + real ( kind = 8 ) x + complex ( kind = 8 ) z + complex ( kind = 8 ) z1 + + pi = 3.141592653589793D+00 + x = real ( z, kind = 8 ) + a0 = abs ( z ) + c0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + ca0 = exp ( -0.25D+00 * z * z ) + + if ( 0 <= n ) then + + cf0 = ca0 + cf1 = z * ca0 + cpb(0) = cf0 + cpb(1) = cf1 + do k = 2, n + cf = z * cf1 - ( k - 1.0D+00 ) * cf0 + cpb(k) = cf + cf0 = cf1 + cf1 = cf + end do + + else + + n0 = -n + + if ( x <= 0.0D+00 .or. abs ( z ) == 0.0D+00 ) then + + cf0 = ca0 + cpb(0) = cf0 + z1 = - z + if ( a0 <= 7.0D+00 ) then + call cpdsa ( -1, z1, cf1 ) + else + call cpdla ( -1, z1, cf1 ) + end if + cf1 = sqrt ( 2.0D+00 * pi ) / ca0 - cf1 + cpb(1) = cf1 + do k = 2, n0 + cf = ( - z * cf1 + cf0 ) / ( k - 1.0D+00 ) + cpb(k) = cf + cf0 = cf1 + cf1 = cf + end do + + else + + if ( a0 <= 3.0D+00 ) then + + call cpdsa ( -n0, z, cfa ) + cpb(n0) = cfa + n1 = n0 + 1 + call cpdsa ( -n1, z, cfb ) + cpb(n1) = cfb + nm1 = n0 - 1 + do k = nm1, 0, -1 + cf = z * cfa + ( k + 1.0D+00 ) * cfb + cpb(k) = cf + cfb = cfa + cfa = cf + end do + + else + + m = 100 + abs ( n ) + cfa = c0 + cfb = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) + do k = m, 0, -1 + cf = z * cfb + ( k + 1.0D+00 ) * cfa + if ( k <= n0 ) then + cpb(k) = cf + end if + cfa = cfb + cfb = cf + end do + cs0 = ca0 / cf + do k = 0, n0 + cpb(k) = cs0 * cpb(k) + end do + + end if + + end if + + end if + + cpd(0) = -0.5D+00 * z * cpb(0) + + if ( 0 <= n ) then + do k = 1, n + cpd(k) = -0.5D+00 * z * cpb(k) + k * cpb(k-1) + end do + else + do k = 1, n0 + cpd(k) = 0.5D+00 * z * cpb(k) - cpb(k-1) + end do + end if + + return +end +subroutine cpdla ( n, z, cdn ) + +!****************************************************************************80 +! +!! CPDLA computes complex parabolic cylinder function Dn(z) for large argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 07 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer N, the order. +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) CDN, the function value. +! + implicit none + + complex ( kind = 8 ) cb0 + complex ( kind = 8 ) cdn + complex ( kind = 8 ) cr + integer ( kind = 4 ) k + integer ( kind = 4 ) n + complex ( kind = 8 ) z + + cb0 = z ** n * exp ( -0.25D+00 * z * z ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cdn = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + + do k = 1, 16 + + cr = -0.5D+00 * cr * ( 2.0D+00 * k - n - 1.0D+00 ) & + * ( 2.0D+00 * k - n - 2.0D+00 ) / ( k * z * z ) + + cdn = cdn + cr + + if ( abs ( cr ) < abs ( cdn ) * 1.0D-12 ) then + exit + end if + + end do + + cdn = cb0 * cdn + + return +end +subroutine cpdsa ( n, z, cdn ) + +!*****************************************************************************80 +! +!! CPDSA computes complex parabolic cylinder function Dn(z) for small argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 29 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) CDN, the value of DN(z). +! + implicit none + + complex ( kind = 8 ) ca0 + complex ( kind = 8 ) cb0 + complex ( kind = 8 ) cdn + complex ( kind = 8 ) cdw + complex ( kind = 8 ) cr + real ( kind = 8 ) eps + real ( kind = 8 ) g0 + real ( kind = 8 ) g1 + real ( kind = 8 ) ga0 + real ( kind = 8 ) gm + integer ( kind = 4 ) m + integer ( kind = 4 ) n + real ( kind = 8 ) pd + real ( kind = 8 ) pi + real ( kind = 8 ) sq2 + real ( kind = 8 ) va0 + real ( kind = 8 ) vm + real ( kind = 8 ) vt + real ( kind = 8 ) xn + complex ( kind = 8 ) z + + eps = 1.0D-15 + pi = 3.141592653589793D+00 + sq2 = sqrt ( 2.0D+00 ) + ca0 = exp ( - 0.25D+00 * z * z ) + va0 = 0.5D+00 * ( 1.0D+00 - n ) + + if ( n == 0 ) then + + cdn = ca0 + + else + + if ( abs ( z ) == 0.0D+00 ) then + + if ( va0 <= 0.0D+00 .and. va0 == int ( va0 ) ) then + cdn = 0.0D+00 + else + call gaih ( va0, ga0 ) + pd = sqrt ( pi ) / ( 2.0D+00 ** ( -0.5D+00 * n ) * ga0 ) + cdn = cmplx ( pd, 0.0D+00, kind = 8 ) + end if + + else + + xn = - n + call gaih ( xn, g1 ) + cb0 = 2.0D+00 ** ( -0.5D+00 * n - 1.0D+00 ) * ca0 / g1 + vt = -0.5D+00 * n + call gaih ( vt, g0 ) + cdn = cmplx ( g0, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + + do m = 1, 250 + vm = 0.5D+00 * ( m - n ) + call gaih ( vm, gm ) + cr = - cr * sq2 * z / m + cdw = gm * cr + cdn = cdn + cdw + if ( abs ( cdw ) < abs ( cdn ) * eps ) then + exit + end if + end do + + cdn = cb0 * cdn + + end if + + end if + + return +end +subroutine cpsi ( x, y, psr, psi ) + +!*****************************************************************************80 +! +!! CPSI computes the psi function for a complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 16 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, Y, the real and imaginary parts +! of the argument. +! +! Output, real ( kind = 8 ) PSR, PSI, the real and imaginary parts +! of the function value. +! + implicit none + + real ( kind = 8 ), save, dimension ( 8 ) :: a = (/ & + -0.8333333333333D-01, 0.83333333333333333D-02, & + -0.39682539682539683D-02, 0.41666666666666667D-02, & + -0.75757575757575758D-02, 0.21092796092796093D-01, & + -0.83333333333333333D-01, 0.4432598039215686D+00 /) + real ( kind = 8 ) ct2 + integer ( kind = 4 ) k + integer ( kind = 4 ) n + real ( kind = 8 ) pi + real ( kind = 8 ) psi + real ( kind = 8 ) psr + real ( kind = 8 ) ri + real ( kind = 8 ) rr + real ( kind = 8 ) th + real ( kind = 8 ) tm + real ( kind = 8 ) tn + real ( kind = 8 ) x + real ( kind = 8 ) x0 + real ( kind = 8 ) x1 + real ( kind = 8 ) y + real ( kind = 8 ) y1 + real ( kind = 8 ) z0 + real ( kind = 8 ) z2 + + pi = 3.141592653589793D+00 + + if ( y == 0.0D+00 .and. x == int ( x ) .and. x <= 0.0D+00 ) then + + psr = 1.0D+300 + psi = 0.0D+00 + + else + + if ( x < 0.0D+00 ) then + x1 = x + y1 = y + x = -x + y = -y + end if + + x0 = x + + if ( x < 8.0D+00 ) then + n = 8 - int ( x ) + x0 = x + n + end if + + if ( x0 == 0.0D+00 ) then + if ( y /= 0.0D+00 ) then + th = 0.5D+00 * pi + else + th = 0.0D+00 + end if + else + th = atan ( y / x0 ) + end if + + z2 = x0 * x0 + y * y + z0 = sqrt ( z2 ) + psr = log ( z0 ) - 0.5D+00 * x0 / z2 + psi = th + 0.5D+00 * y / z2 + do k = 1, 8 + psr = psr + a(k) * z2 ** ( - k ) * cos ( 2.0D+00 * k * th ) + psi = psi - a(k) * z2 ** ( - k ) * sin ( 2.0D+00 * k * th ) + end do + + if ( x < 8.0D+00 ) then + rr = 0.0D+00 + ri = 0.0D+00 + do k = 1, n + rr = rr + ( x0 - k ) / ( ( x0 - k ) ** 2.0D+00 + y * y ) + ri = ri + y / ( ( x0 - k ) ** 2.0D+00 + y * y ) + end do + psr = psr - rr + psi = psi + ri + end if + + if ( x1 < 0.0D+00 ) then + tn = tan ( pi * x ) + tm = tanh ( pi * y ) + ct2 = tn * tn + tm * tm + psr = psr + x / ( x * x + y * y ) + pi * ( tn - tn * tm * tm ) / ct2 + psi = psi - y / ( x * x + y * y ) - pi * tm * ( 1.0D+00 + tn * tn ) / ct2 + x = x1 + y = y1 + end if + + end if + + return +end +subroutine csphik ( n, z, nm, csi, cdi, csk, cdk ) + +!*****************************************************************************80 +! +!! CSPHIK: complex modified spherical Bessel functions and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 29 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of in(z) and kn(z). +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, complex ( kind = 8 ) CSI(0:N), CDI(0:N), CSK(0:N), CDK(0:N), +! the values of in(z), in'(z), kn(z), kn'(z). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) a0 + complex ( kind = 8 ) ccosh1 + complex ( kind = 8 ) cdi(0:n) + complex ( kind = 8 ) cdk(0:n) + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf0 + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) ci + complex ( kind = 8 ) cs + complex ( kind = 8 ) csi(0:n) + complex ( kind = 8 ) csi0 + complex ( kind = 8 ) csi1 + complex ( kind = 8 ) csinh1 + complex ( kind = 8 ) csk(0:n) + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) pi + complex ( kind = 8 ) z + + pi = 3.141592653589793D+00 + a0 = abs ( z ) + nm = n + + if ( a0 < 1.0D-60 ) then + do k = 0, n + csi(k) = 0.0D+00 + cdi(k) = 0.0D+00 + csk(k) = 1.0D+300 + cdk(k) = -1.0D+300 + end do + csi(0) = 1.0D+00 + cdi(1) = 0.3333333333333333D+00 + return + end if + + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + csinh1 = sin ( ci * z ) / ci + ccosh1 = cos ( ci * z ) + csi0 = csinh1 / z + csi1 = ( - csinh1 / z + ccosh1 ) / z + csi(0) = csi0 + csi(1) = csi1 + + if ( 2 <= n ) then + + m = msta1 ( a0, 200 ) + if ( m < n ) then + nm = m + else + m = msta2 ( a0, n, 15 ) + end if + + cf0 = 0.0D+00 + cf1 = 1.0D+00-100 + do k = m, 0, -1 + cf = ( 2.0D+00 * k + 3.0D+00 ) * cf1 / z + cf0 + if ( k <= nm ) then + csi(k) = cf + end if + cf0 = cf1 + cf1 = cf + end do + + if ( abs ( csi0 ) <= abs ( csi1 ) ) then + cs = csi1 / cf0 + else + cs = csi0 / cf + end if + + do k = 0, nm + csi(k) = cs * csi(k) + end do + + end if + + cdi(0) = csi(1) + do k = 1, nm + cdi(k) = csi(k-1) - ( k + 1.0D+00 ) * csi(k) / z + end do + + csk(0) = 0.5D+00 * pi / z * exp ( - z ) + csk(1) = csk(0) * ( 1.0D+00 + 1.0D+00 / z ) + do k = 2, nm + if ( abs ( csi(k-2) ) < abs ( csi(k-1) ) ) then + csk(k) = ( 0.5D+00 * pi / ( z * z ) - csi(k) * csk(k-1) ) / csi(k-1) + else + csk(k) = ( csi(k) * csk(k-2) + ( k - 0.5D+00 ) * pi / z ** 3 ) / csi(k-2) + end if + end do + + cdk(0) = -csk(1) + do k = 1, nm + cdk(k) = - csk(k-1) - ( k + 1.0D+00 ) * csk(k) / z + end do + + return +end +subroutine csphjy ( n, z, nm, csj, cdj, csy, cdy ) + +!*****************************************************************************80 +! +!! CSPHJY: spherical Bessel functions jn(z) and yn(z) for complex argument. +! +! Discussion: +! +! This procedure computes spherical Bessel functions jn(z) and yn(z) +! and their derivatives for a complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 01 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of jn(z) and yn(z). +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, complex ( kind = 8 ) CSJ(0:N0, CDJ(0:N), CSY(0:N), CDY(0:N), +! the values of jn(z), jn'(z), yn(z), yn'(z). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) a0 + complex ( kind = 8 ) csj(0:n) + complex ( kind = 8 ) cdj(0:n) + complex ( kind = 8 ) csy(0:n) + complex ( kind = 8 ) cdy(0:n) + complex ( kind = 8 ) cf + complex ( kind = 8 ) cf0 + complex ( kind = 8 ) cf1 + complex ( kind = 8 ) cs + complex ( kind = 8 ) csa + complex ( kind = 8 ) csb + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + complex ( kind = 8 ) z + + a0 = abs ( z ) + nm = n + + if ( a0 < 1.0D-60 ) then + do k = 0, n + csj(k) = 0.0D+00 + cdj(k) = 0.0D+00 + csy(k) = -1.0D+300 + cdy(k) = 1.0D+300 + end do + csj(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cdj(1) = cmplx ( 0.333333333333333D+00, 0.0D+00, kind = 8 ) + return + end if + + csj(0) = sin ( z ) / z + csj(1) = ( csj(0) - cos ( z ) ) / z + + if ( 2 <= n ) then + csa = csj(0) + csb = csj(1) + m = msta1 ( a0, 200 ) + if ( m < n ) then + nm = m + else + m = msta2 ( a0, n, 15 ) + end if + cf0 = 0.0D+00 + cf1 = 1.0D+00-100 + do k = m, 0, -1 + cf = ( 2.0D+00 * k + 3.0D+00 ) * cf1 / z - cf0 + if ( k <= nm ) then + csj(k) = cf + end if + cf0 = cf1 + cf1 = cf + end do + + if ( abs ( csa ) <= abs ( csb ) ) then + cs = csb / cf0 + else + cs = csa / cf + end if + + do k = 0, nm + csj(k) = cs * csj(k) + end do + + end if + + cdj(0) = ( cos ( z ) - sin ( z ) / z ) / z + do k = 1, nm + cdj(k) = csj(k-1) - ( k + 1.0D+00 ) * csj(k) / z + end do + csy(0) = - cos ( z ) / z + csy(1) = ( csy(0) - sin ( z ) ) / z + cdy(0) = ( sin ( z ) + cos ( z ) / z ) / z + cdy(1) = ( 2.0D+00 * cdy(0) - cos ( z ) ) / z + + do k = 2, nm + if ( abs ( csj(k-2) ) < abs ( csj(k-1) ) ) then + csy(k) = ( csj(k) * csy(k-1) - 1.0D+00 / ( z * z ) ) / csj(k-1) + else + csy(k) = ( csj(k) * csy(k-2) & + - ( 2.0D+00 * k - 1.0D+00 ) / z ** 3 ) / csj(k-2) + end if + end do + + do k = 2, nm + cdy(k) = csy(k-1) - ( k + 1.0D+00 ) * csy(k) / z + end do + + return +end +subroutine cv0 ( kd, m, q, a0 ) + +!*****************************************************************************80 +! +!! CV0 computes the initial characteristic value of Mathieu functions. +! +! Discussion: +! +! This procedure computes the initial characteristic value of Mathieu +! functions for m <= 12 or q <= 300 or q <= m*m. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 03 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KD, the case code: +! 1, for cem(x,q) ( m = 0,2,4,...) +! 2, for cem(x,q) ( m = 1,3,5,...) +! 3, for sem(x,q) ( m = 1,3,5,...) +! 4, for sem(x,q) ( m = 2,4,6,...) +! +! Input, integer ( kind = 4 ) M, the order of the functions. +! +! Input, real ( kind = 8 ) Q, the parameter of the functions. +! +! Output, real ( kind = 8 ) A0, the characteristic value. +! + implicit none + + real ( kind = 8 ) a0 + integer ( kind = 4 ) kd + integer ( kind = 4 ) m + real ( kind = 8 ) q + real ( kind = 8 ) q2 + + q2 = q * q + + if ( m == 0 ) then + + if ( q <= 1.0D+00 ) then + + a0 = ((( & + 0.0036392D+00 * q2 & + - 0.0125868D+00 ) * q2 & + + 0.0546875D+00 ) * q2 & + - 0.5D+00 ) * q2 + + else if ( q <= 10.0D+00 ) then + + a0 = (( & + 3.999267D-03 * q & + - 9.638957D-02 ) * q & + - 0.88297D+00 ) * q & + + 0.5542818D+00 + + else + + call cvql ( kd, m, q, a0 ) + + end if + + else if ( m == 1 ) then + + if ( q <= 1.0D+00 .and. kd == 2 ) then + + a0 = ((( & + - 6.51D-04 * q & + - 0.015625D+00 ) * q & + - 0.125D+00 ) * q & + + 1.0D+00 ) * q & + + 1.0D+00 + + else if ( q <= 1.0D+00 .and. kd == 3 ) then + + a0 = ((( & + - 6.51D-04 * q & + + 0.015625D+00 ) * q & + - 0.125D+00 ) * q & + - 1.0D+00 ) * q & + + 1.0D+00 + + else if ( q <= 10.0D+00 .and. kd == 2 ) then + + a0 = ((( & + - 4.94603D-04 * q & + + 1.92917D-02 ) * q & + - 0.3089229D+00 ) * q & + + 1.33372D+00 ) * q & + + 0.811752D+00 + + else if ( q <= 10.0D+00 .and. kd == 3 ) then + + a0 = (( & + 1.971096D-03 * q & + - 5.482465D-02 ) * q & + - 1.152218D+00 ) * q & + + 1.10427D+00 + + else + + call cvql ( kd, m, q, a0 ) + + end if + + else if ( m == 2 ) then + + if ( q <= 1.0D+00 .and. kd == 1 ) then + + a0 = ((( & + - 0.0036391D+00 * q2 & + + 0.0125888D+00 ) * q2 & + - 0.0551939D+00 ) * q2 & + + 0.416667D+00 ) * q2 + 4.0D+00 + + else if ( q <= 1.0D+00 .and. kd == 4 ) then + + a0 = ( & + 0.0003617D+00 * q2 & + - 0.0833333D+00 ) * q2 + 4.0D+00 + + else if ( q <= 15.0D+00 .and. kd == 1 ) then + + a0 = ((( & + 3.200972D-04 * q & + - 8.667445D-03 ) * q & + - 1.829032D-04 ) * q & + + 0.9919999D+00 ) * q & + + 3.3290504D+00 + + else if ( q <= 10.0D+00 .and. kd == 4 ) then + + a0 = (( & + 2.38446D-03 * q & + - 0.08725329D+00 ) * q & + - 4.732542D-03 ) * q & + + 4.00909D+00 + + else + + call cvql ( kd, m, q, a0 ) + + end if + + else if ( m == 3 ) then + + if ( q <= 1.0D+00 .and. kd == 2 ) then + a0 = (( & + 6.348D-04 * q & + + 0.015625D+00 ) * q & + + 0.0625 ) * q2 & + + 9.0D+00 + else if ( q <= 1.0D+00 .and. kd == 3 ) then + a0 = (( & + 6.348D-04 * q & + - 0.015625D+00 ) * q & + + 0.0625D+00 ) * q2 & + + 9.0D+00 + else if ( q <= 20.0D+00 .and. kd == 2 ) then + a0 = ((( & + 3.035731D-04 * q & + - 1.453021D-02 ) * q & + + 0.19069602D+00 ) * q & + - 0.1039356D+00 ) * q & + + 8.9449274D+00 + else if ( q <= 15.0D+00 .and. kd == 3 ) then + a0 = (( & + 9.369364D-05 * q & + - 0.03569325D+00 ) * q & + + 0.2689874D+00 ) * q & + + 8.771735D+00 + else + call cvql ( kd, m, q, a0 ) + end if + + else if ( m == 4 ) then + + if ( q <= 1.0D+00 .and. kd == 1 ) then + a0 = (( & + - 2.1D-06 * q2 & + + 5.012D-04 ) * q2 & + + 0.0333333 ) * q2 & + + 16.0D+00 + else if ( q <= 1.0D+00 .and. kd == 4 ) then + a0 = (( & + 3.7D-06 * q2 & + - 3.669D-04 ) * q2 & + + 0.0333333D+00 ) * q2 & + + 16.0D+00 + else if ( q <= 25.0D+00 .and. kd == 1 ) then + a0 = ((( & + 1.076676D-04 * q & + - 7.9684875D-03 ) * q & + + 0.17344854D+00 ) * q & + - 0.5924058D+00 ) * q & + + 16.620847D+00 + else if ( q <= 20.0D+00 .and. kd == 4 ) then + a0 = (( & + - 7.08719D-04 * q & + + 3.8216144D-03 ) * q & + + 0.1907493D+00 ) * q & + + 15.744D+00 + else + call cvql ( kd, m, q, a0 ) + end if + + else if ( m == 5 ) then + + if ( q <= 1.0D+00 .and. kd == 2 ) then + a0 = (( & + 6.8D-6 * q & + + 1.42D-05 ) * q2 & + + 0.0208333D+00 ) * q2 & + + 25.0D+00 + else if ( q <= 1.0D+00 .and. kd == 3 ) then + a0 = (( & + - 6.8D-06 * q & + + 1.42D-05 ) * q2 & + + 0.0208333D+00 ) * q2 & + + 25.0D+00 + else if ( q <= 35.0D+00 .and. kd == 2 ) then + a0 = ((( & + 2.238231D-05 * q & + - 2.983416D-03 ) * q & + + 0.10706975D+00 ) * q & + - 0.600205D+00 ) * q & + + 25.93515D+00 + else if ( q <= 25.0D+00 .and. kd == 3 ) then + a0 = (( & + - 7.425364D-04 * q & + + 2.18225D-02 ) * q & + + 4.16399D-02 ) * q & + + 24.897D+00 + else + call cvql ( kd, m, q, a0 ) + end if + + else if ( m == 6 ) then + + if ( q <= 1.0D+00 ) then + a0 = ( 0.4D-06 * q2 + 0.0142857 ) * q2 + 36.0D+00 + else if ( q <= 40.0D+00 .and. kd == 1 ) then + a0 = ((( & + - 1.66846D-05 * q & + + 4.80263D-04 ) * q & + + 2.53998D-02 ) * q & + - 0.181233D+00 ) * q & + + 36.423D+00 + else if ( q <= 35.0D+00 .and. kd == 4 ) then + a0 = (( & + - 4.57146D-04 * q & + + 2.16609D-02 ) * q & + - 2.349616D-02 ) * q & + + 35.99251D+00 + else + call cvql ( kd, m, q, a0 ) + end if + + else if ( m == 7 ) then + + if ( q <= 10.0D+00 ) then + call cvqm ( m, q, a0 ) + else if ( q <= 50.0D+00 .and. kd == 2 ) then + a0 = ((( & + - 1.411114D-05 * q & + + 9.730514D-04 ) * q & + - 3.097887D-03 ) * q & + + 3.533597D-02 ) * q & + + 49.0547D+00 + else if ( q <= 40.0D+00 .and. kd == 3 ) then + a0 = (( & + - 3.043872D-04 * q & + + 2.05511D-02 ) * q & + - 9.16292D-02 ) * q & + + 49.19035D+00 + else + call cvql ( kd, m, q, a0 ) + end if + + else if ( 8 <= m ) then + + if ( q <= 3.0D+00 * m ) then + call cvqm ( m, q, a0 ) + else if ( m * m .lt. q ) then + call cvql ( kd, m, q, a0 ) + else if ( m == 8 .and. kd == 1 ) then + a0 = ((( & + 8.634308D-06 * q & + - 2.100289D-03 ) * q & + + 0.169072D+00 ) * q & + - 4.64336D+00 ) * q & + + 109.4211D+00 + else if ( m == 8 .and. kd == 4 ) then + a0 = (( & + - 6.7842D-05 * q & + + 2.2057D-03 ) * q & + + 0.48296D+00 ) * q & + + 56.59D+00 + else if ( m == 9 .and. kd == 2 ) then + a0 = ((( & + 2.906435D-06 * q & + - 1.019893D-03 ) * q & + + 0.1101965D+00 ) * q & + - 3.821851D+00 ) * q & + + 127.6098D+00 + else if ( m == 9 .and. kd == 3 ) then + a0 = (( & + - 9.577289D-05 * q & + + 0.01043839D+00 ) * q & + + 0.06588934D+00 ) * q & + + 78.0198D+00 + else if ( m == 10 .and. kd == 1 ) then + a0 = ((( & + 5.44927D-07 * q & + - 3.926119D-04 ) * q & + + 0.0612099D+00 ) * q & + - 2.600805D+00 ) * q & + + 138.1923D+00 + else if ( m == 10 .and. kd == 4 ) then + a0 = (( & + - 7.660143D-05 * q & + + 0.01132506D+00 ) * q & + - 0.09746023D+00 ) * q & + + 99.29494D+00 + else if ( m == 11 .and. kd == 2 ) then + a0 = ((( & + - 5.67615D-07 * q & + + 7.152722D-06 ) * q & + + 0.01920291D+00 ) * q & + - 1.081583D+00 ) * q & + + 140.88D+00 + else if ( m == 11 .and. kd == 3 ) then + a0 = (( & + - 6.310551D-05 * q & + + 0.0119247D+00 ) * q & + - 0.2681195D+00 ) * q & + + 123.667D+00 + else if ( m == 12 .and. kd == 1 ) then + a0 = ((( & + - 2.38351D-07 * q & + - 2.90139D-05 ) * q & + + 0.02023088D+00 ) * q & + - 1.289D+00 ) * q & + + 171.2723D+00 + else if ( m == 12 .and. kd == 4 ) then + a0 = ((( & + 3.08902D-07 * q & + - 1.577869D-04 ) * q & + + 0.0247911D+00 ) * q & + - 1.05454D+00 ) * q & + + 161.471D+00 + + end if + + end if + + return +end +subroutine cva1 ( kd, m, q, cv ) + +!*****************************************************************************80 +! +!! CVA1 computes a sequence of characteristic values of Mathieu functions. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 25 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KD, the case code. +! 1, for cem(x,q) ( m = 0,2,4,úúú ) +! 2, for cem(x,q) ( m = 1,3,5,úúú ) +! 3, for sem(x,q) ( m = 1,3,5,úúú ) +! 4, for sem(x,q) ( m = 2,4,6,úúú ) +! +! Input, integer ( kind = 4 ) M, the maximum order of the Mathieu functions. +! +! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. +! +! Output, real ( kind = 8 ) CV(*), characteristic values. +! For KD = 1, CV(1), CV(2), CV(3),..., correspond to +! the characteristic values of cem for m = 0,2,4,... +! For KD = 2, CV(1), CV(2), CV(3),..., correspond to +! the characteristic values of cem for m = 1,3,5,... +! For KD = 3, CV(1), CV(2), CV(3),..., correspond to +! the characteristic values of sem for m = 1,3,5,... +! For KD = 4, CV(1), CV(2), CV(3),..., correspond to +! the characteristic values of sem for m = 0,2,4,... +! + implicit none + + real ( kind = 8 ) cv(200) + real ( kind = 8 ) d(500) + real ( kind = 8 ) e(500) + real ( kind = 8 ) eps + real ( kind = 8 ) f(500) + real ( kind = 8 ) g(200) + real ( kind = 8 ) h(200) + integer ( kind = 4 ) i + integer ( kind = 4 ) ic + integer ( kind = 4 ) icm + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) k1 + integer ( kind = 4 ) kd + integer ( kind = 4 ) m + integer ( kind = 4 ) nm + integer ( kind = 4 ) nm1 + real ( kind = 8 ) q + real ( kind = 8 ) s + real ( kind = 8 ) t + real ( kind = 8 ) t1 + real ( kind = 8 ) x1 + real ( kind = 8 ) xa + real ( kind = 8 ) xb + + eps = 1.0D-14 + + if ( kd == 4 ) then + icm = m / 2 + else + icm = int ( m / 2 ) + 1 + end if + + if ( q == 0.0D+00 ) then + + if ( kd == 1 ) then + do ic = 1, icm + cv(ic) = 4.0D+00 * ( ic - 1.0D+00 ) ** 2 + end do + else if ( kd /= 4 ) then + do ic = 1, icm + cv(ic) = ( 2.0D+00 * ic - 1.0D+00 ) ** 2 + end do + else + do ic = 1, icm + cv(ic) = 4.0D+00 * ic * ic + end do + end if + + else + + nm = int ( 10D+00 + 1.5D+00 * m + 0.5D+00 * q ) + e(1) = 0.0D+00 + f(1) = 0.0D+00 + + if ( kd == 1 ) then + + d(1) = 0.0D+00 + do i = 2, nm + d(i) = 4.0D+00 * ( i - 1.0D+00 ) ** 2 + e(i) = q + f(i) = q * q + end do + e(2) = sqrt ( 2.0D+00 ) * q + f(2) = 2.0D+00 * q * q + + else if ( kd /= 4 ) then + + d(1) = 1.0D+00 + ( -1.0D+00 ) ** kd * q + do i = 2, nm + d(i) = ( 2.0D+00 * i - 1.0D+00 ) ** 2 + e(i) = q + f(i) = q * q + end do + + else + + d(1) = 4.0D+00 + do i = 2, nm + d(i) = 4.0D+00 * i * i + e(i) = q + f(i) = q * q + end do + + end if + + xa = d(nm) + abs ( e(nm) ) + xb = d(nm) - abs ( e(nm) ) + + nm1 = nm - 1 + do i = 1, nm1 + t = abs ( e(i) ) + abs ( e(i+1) ) + t1 = d(i) + t + xa = max ( xa, t1 ) + t1 = d(i) - t + xb = min ( xb, t1 ) + end do + + do i = 1, icm + g(i) = xa + h(i) = xb + end do + + do k = 1, icm + + do k1 = k, icm + if ( g(k1) < g(k) ) then + g(k) = g(k1) + exit + end if + end do + + if ( k /= 1 .and. h(k) < h(k-1) ) then + h(k) = h(k-1) + end if + + do + + x1 = ( g(k) + h(k) ) /2.0D+00 + cv(k) = x1 + + if ( abs ( ( g(k) - h(k) ) / x1 ) < eps ) then + exit + end if + + j = 0 + s = 1.0D+00 + do i = 1, nm + if ( s == 0.0D+00 ) then + s = s + 1.0D-30 + end if + t = f(i) / s + s = d(i) - t - x1 + if ( s < 0.0D+00 ) then + j = j + 1 + end if + end do + + if ( j < k ) then + h(k) = x1 + else + g(k) = x1 + if ( icm <= j ) then + g(icm) = x1 + else + h(j+1) = max ( h(j+1), x1 ) + g(j) = min ( g(j), x1 ) + end if + end if + + end do + + cv(k) = x1 + + end do + + end if + + return +end +subroutine cva2 ( kd, m, q, a ) + +!*****************************************************************************80 +! +!! CVA2 computes a specific characteristic value of Mathieu functions. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 22 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KD, the case code: +! 1, for cem(x,q) ( m = 0,2,4,...) +! 2, for cem(x,q) ( m = 1,3,5,...) +! 3, for sem(x,q) ( m = 1,3,5,...) +! 4, for sem(x,q) ( m = 2,4,6,...) +! +! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. +! +! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. +! +! Output, real ( kind = 8 ) A, the characteristic value. +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) a1 + real ( kind = 8 ) a2 + real ( kind = 8 ) delta + integer ( kind = 4 ) i + integer ( kind = 4 ) iflag + integer ( kind = 4 ) kd + integer ( kind = 4 ) m + integer ( kind = 4 ) ndiv + integer ( kind = 4 ) nn + real ( kind = 8 ) q + real ( kind = 8 ) q1 + real ( kind = 8 ) q2 + real ( kind = 8 ) qq + + if ( m <= 12 .or. q <= 3.0D+00 * m .or. m * m < q ) then + + call cv0 ( kd, m, q, a ) + + if ( q /= 0.0D+00 ) then + call refine ( kd, m, q, a, 1 ) + end if + + else + + ndiv = 10 + delta = ( m - 3.0D+00 ) * m / real ( ndiv, kind = 8 ) + + if ( ( q - 3.0D+00 * m ) <= ( m * m - q ) ) then + + do + + nn = int ( ( q - 3.0D+00 * m ) / delta ) + 1 + delta = ( q - 3.0D+00 * m ) / nn + q1 = 2.0D+00 * m + call cvqm ( m, q1, a1 ) + q2 = 3.0D+00 * m + call cvqm ( m, q2, a2 ) + qq = 3.0D+00 * m + + do i = 1, nn + + qq = qq + delta + a = ( a1 * q2 - a2 * q1 + ( a2 - a1 ) * qq ) / ( q2 - q1 ) + + if ( i == nn ) then + iflag = -1 + else + iflag = 1 + end if + + call refine ( kd, m, qq, a, iflag ) + q1 = q2 + q2 = qq + a1 = a2 + a2 = a + + end do + + if ( iflag /= -10 ) then + exit + end if + + ndiv = ndiv * 2 + delta = ( m - 3.0D+00 ) * m / real ( ndiv, kind = 8 ) + + end do + + else + + do + + nn = int ( ( m * m - q ) / delta ) + 1 + delta = ( m * m - q ) / nn + q1 = m * ( m - 1.0D+00 ) + call cvql ( kd, m, q1, a1 ) + q2 = m * m + call cvql ( kd, m, q2, a2 ) + qq = m * m + + do i = 1, nn + + qq = qq - delta + a = ( a1 * q2 - a2 * q1 + ( a2 - a1 ) * qq ) / ( q2 - q1 ) + + if ( i == nn ) then + iflag = -1 + else + iflag = 1 + end if + + call refine ( kd, m, qq, a, iflag ) + q1 = q2 + q2 = qq + a1 = a2 + a2 = a + + end do + + if ( iflag /= -10 ) then + exit + end if + + ndiv = ndiv * 2 + delta = ( m - 3.0D+00 ) * m / real ( ndiv, kind = 8 ) + + end do + + end if + + end if + + return +end +subroutine cvf ( kd, m, q, a, mj, f ) + +!*****************************************************************************80 +! +!! CVF computes F for the characteristic equation of Mathieu functions. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 16 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KD, the case code: +! 1, for cem(x,q) ( m = 0,2,4,...) +! 2, for cem(x,q) ( m = 1,3,5,...) +! 3, for sem(x,q) ( m = 1,3,5,...) +! 4, for sem(x,q) ( m = 2,4,6,...) +! +! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. +! +! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. +! +! Input, real ( kind = 8 ) A, the characteristic value. +! +! Input, integer ( kind = 4 ) MJ, ? +! +! Output, real ( kind = 8 ) F, the value of the function for the +! characteristic equation. +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) b + real ( kind = 8 ) f + integer ( kind = 4 ) ic + integer ( kind = 4 ) j + integer ( kind = 4 ) j0 + integer ( kind = 4 ) jf + integer ( kind = 4 ) kd + integer ( kind = 4 ) l + integer ( kind = 4 ) l0 + integer ( kind = 4 ) m + integer ( kind = 4 ) mj + real ( kind = 8 ) q + real ( kind = 8 ) t0 + real ( kind = 8 ) t1 + real ( kind = 8 ) t2 + + b = a + ic = int ( m / 2 ) + l = 0 + l0 = 0 + j0 = 2 + jf = ic + + if ( kd == 1 ) then + l0 = 2 + j0 = 3 + else if ( kd == 2 .or. kd == 3 ) then + l = 1 + else if ( kd == 4 ) then + jf = ic - 1 + end if + + t1 = 0.0D+00 + do j = mj, ic + 1, -1 + t1 = - q * q / ( ( 2.0D+00 * j + l ) ** 2 - b + t1 ) + end do + + if ( m <= 2 ) then + + t2 = 0.0D+00 + + if ( kd == 1 ) then + if ( m == 0 ) then + t1 = t1 + t1 + else if ( m == 2 ) then + t1 = - 2.0D+00 * q * q / ( 4.0D+00 - b + t1 ) - 4.0D+00 + end if + else if ( kd == 2 ) then + if ( m == 1 ) then + t1 = t1 + q + end if + else if ( kd == 3 ) then + if ( m == 1 ) then + t1 = t1 - q + end if + end if + + else + + if ( kd == 1 ) then + t0 = 4.0D+00 - b + 2.0D+00 * q * q / b + else if ( kd == 2 ) then + t0 = 1.0D+00 - b + q + else if ( kd == 3 ) then + t0 = 1.0D+00 - b - q + else if ( kd == 4 ) then + t0 = 4.0D+00 - b + end if + + t2 = - q * q / t0 + do j = j0, jf + t2 = - q * q / ( ( 2.0D+00 * j - l - l0 ) ** 2 - b + t2 ) + end do + + end if + + f = ( 2.0D+00 * ic + l ) ** 2 + t1 + t2 - b + + return +end +subroutine cvql ( kd, m, q, a0 ) + +!*****************************************************************************80 +! +!! CVQL computes the characteristic value of Mathieu functions for q <= 3*m. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 10 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KD, the case code: +! 1, for cem(x,q) ( m = 0,2,4,...) +! 2, for cem(x,q) ( m = 1,3,5,...) +! 3, for sem(x,q) ( m = 1,3,5,...) +! 4, for sem(x,q) ( m = 2,4,6,...) +! +! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. +! +! Input, real ( kind = 8 ) Q, the parameter value. +! +! Output, real ( kind = 8 ) A0, the initial characteristic value. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) c1 + real ( kind = 8 ) cv1 + real ( kind = 8 ) cv2 + real ( kind = 8 ) d1 + real ( kind = 8 ) d2 + real ( kind = 8 ) d3 + real ( kind = 8 ) d4 + integer ( kind = 4 ) kd + integer ( kind = 4 ) m + real ( kind = 8 ) p1 + real ( kind = 8 ) p2 + real ( kind = 8 ) q + real ( kind = 8 ) w + real ( kind = 8 ) w2 + real ( kind = 8 ) w3 + real ( kind = 8 ) w4 + real ( kind = 8 ) w6 + + if ( kd == 1 .or. kd == 2 ) then + w = 2.0D+00 * m + 1.0D+00 + else + w = 2.0D+00 * m - 1.0D+00 + end if + + w2 = w * w + w3 = w * w2 + w4 = w2 * w2 + w6 = w2 * w4 + d1 = 5.0D+00 + 34.0D+00 / w2 + 9.0D+00 / w4 + d2 = ( 33.0D+00 + 410.0D+00 / w2 + 405.0D+00 / w4 ) / w + d3 = ( 63.0D+00 + 1260.0D+00 / w2 + 2943.0D+00 / w4 + 486.0D+00 / w6 ) / w2 + d4 = ( 527.0D+00 + 15617.0D+00 / w2 + 69001.0D+00 / w4 & + + 41607.0D+00 / w6 ) / w3 + c1 = 128.0D+00 + p2 = q / w4 + p1 = sqrt ( p2 ) + cv1 = - 2.0D+00 * q + 2.0D+00 * w * sqrt ( q ) & + - ( w2 + 1.0D+00 ) / 8.0D+00 + cv2 = ( w + 3.0D+00 / w ) + d1 / ( 32.0D+00 * p1 ) + d2 & + / ( 8.0D+00 * c1 * p2 ) + cv2 = cv2 + d3 / ( 64.0D+00 * c1 * p1 * p2 ) + d4 & + / ( 16.0D+00 * c1 * c1 * p2 * p2 ) + a0 = cv1 - cv2 / ( c1 * p1 ) + + return +end +subroutine cvqm ( m, q, a0 ) + +!*****************************************************************************80 +! +!! CVQM computes the characteristic value of Mathieu functions for q <= m*m. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 07 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. +! +! Input, real ( kind = 8 ) Q, the parameter value. +! +! Output, real ( kind = 8 ) A0, the initial characteristic value. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) hm1 + real ( kind = 8 ) hm3 + real ( kind = 8 ) hm5 + integer ( kind = 4 ) m + real ( kind = 8 ) q + + hm1 = 0.5D+00 * q / ( m * m - 1.0D+00 ) + hm3 = 0.25D+00 * hm1 ** 3 / ( m * m - 4.0D+00 ) + hm5 = hm1 * hm3 * q / ( ( m * m - 1.0D+00 ) * ( m * m - 9.0D+00 ) ) + a0 = m * m + q * ( hm1 + ( 5.0D+00 * m * m + 7.0D+00 ) * hm3 & + + ( 9.0D+00 * m ** 4 + 58.0D+00 * m * m + 29.0D+00 ) * hm5 ) + + return +end +subroutine cy01 ( kf, z, zf, zd ) + +!*****************************************************************************80 +! +!! CY01 computes complex Bessel functions Y0(z) and Y1(z) and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 01 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer KF, the function choice. +! 0 for ZF = Y0(z) and ZD = Y0'(z); +! 1 for ZF = Y1(z) and ZD = Y1'(z); +! 2 for ZF = Y1'(z) and ZD = Y1''(z). +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) ZF, ZD, the values of the requested function +! and derivative. +! + implicit none + + real ( kind = 8 ), save, dimension(12) :: a = (/ & + -0.703125D-01, 0.112152099609375D+00, & + -0.5725014209747314D+00, 0.6074042001273483D+01, & + -0.1100171402692467D+03, 0.3038090510922384D+04, & + -0.1188384262567832D+06, 0.6252951493434797D+07, & + -0.4259392165047669D+09, 0.3646840080706556D+11, & + -0.3833534661393944D+13, 0.4854014686852901D+15 /) + real ( kind = 8 ) a0 + real ( kind = 8 ), save, dimension(12) :: a1 = (/ & + 0.1171875D+00, -0.144195556640625D+00, & + 0.6765925884246826D+00, -0.6883914268109947D+01, & + 0.1215978918765359D+03, -0.3302272294480852D+04, & + 0.1276412726461746D+06, -0.6656367718817688D+07, & + 0.4502786003050393D+09, -0.3833857520742790D+11, & + 0.4011838599133198D+13, -0.5060568503314727D+15 /) + real ( kind = 8 ), save, dimension(12) :: b = (/ & + 0.732421875D-01, -0.2271080017089844D+00, & + 0.1727727502584457D+01, -0.2438052969955606D+02, & + 0.5513358961220206D+03, -0.1825775547429318D+05, & + 0.8328593040162893D+06, -0.5006958953198893D+08, & + 0.3836255180230433D+10, -0.3649010818849833D+12, & + 0.4218971570284096D+14, -0.5827244631566907D+16 /) + real ( kind = 8 ), save, dimension(12) :: b1 = (/ & + -0.1025390625D+00, 0.2775764465332031D+00, & + -0.1993531733751297D+01, 0.2724882731126854D+02, & + -0.6038440767050702D+03, 0.1971837591223663D+05, & + -0.8902978767070678D+06, 0.5310411010968522D+08, & + -0.4043620325107754D+10, 0.3827011346598605D+12, & + -0.4406481417852278D+14, 0.6065091351222699D+16 /) + complex ( kind = 8 ) cbj0 + complex ( kind = 8 ) cbj1 + complex ( kind = 8 ) cby0 + complex ( kind = 8 ) cby1 + complex ( kind = 8 ) cdy0 + complex ( kind = 8 ) cdy1 + complex ( kind = 8 ) ci + complex ( kind = 8 ) cp + complex ( kind = 8 ) cp0 + complex ( kind = 8 ) cp1 + complex ( kind = 8 ) cq0 + complex ( kind = 8 ) cq1 + complex ( kind = 8 ) cr + complex ( kind = 8 ) cs + complex ( kind = 8 ) ct1 + complex ( kind = 8 ) ct2 + complex ( kind = 8 ) cu + real ( kind = 8 ) el + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + integer ( kind = 4 ) kf + real ( kind = 8 ) pi + real ( kind = 8 ) rp2 + real ( kind = 8 ) w0 + real ( kind = 8 ) w1 + complex ( kind = 8 ) z + complex ( kind = 8 ) z1 + complex ( kind = 8 ) z2 + complex ( kind = 8 ) zd + complex ( kind = 8 ) zf + + pi = 3.141592653589793D+00 + el = 0.5772156649015329D+00 + rp2 = 2.0D+00 / pi + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + a0 = abs ( z ) + z2 = z * z + z1 = z + + if ( a0 == 0.0D+00 ) then + + cbj0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cbj1 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cby0 = cmplx ( -1.0D+30, 0.0D+00, kind = 8 ) + cby1 = cmplx ( -1.0D+30, 0.0D+00, kind = 8 ) + cdy0 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdy1 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + + else + + if ( real ( z, kind = 8 ) < 0.0D+00) then + z1 = -z + end if + + if ( a0 <= 12.0D+00 ) then + + cbj0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 40 + cr = - 0.25D+00 * cr * z2 / ( k * k ) + cbj0 = cbj0 + cr + if ( abs ( cr ) < abs ( cbj0 ) * 1.0D-15 ) then + exit + end if + end do + + cbj1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 40 + cr = -0.25D+00 * cr * z2 / ( k * ( k + 1.0D+00 ) ) + cbj1 = cbj1 + cr + if ( abs ( cr ) < abs ( cbj1 ) * 1.0D-15 ) then + exit + end if + end do + + cbj1 = 0.5D+00 * z1 * cbj1 + w0 = 0.0D+00 + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 40 + w0 = w0 + 1.0D+00 / k + cr = -0.25D+00 * cr / ( k * k ) * z2 + cp = cr * w0 + cs = cs + cp + if ( abs ( cp ) < abs ( cs ) * 1.0D-15 ) then + exit + end if + end do + + cby0 = rp2 * ( log ( z1 / 2.0D+00 ) + el ) * cbj0 - rp2 * cs + w1 = 0.0D+00 + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cs = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 40 + w1 = w1 + 1.0D+00 / k + cr = - 0.25D+00 * cr / ( k * ( k + 1 ) ) * z2 + cp = cr * ( 2.0D+00 * w1 + 1.0D+00 / ( k + 1.0D+00 ) ) + cs = cs + cp + if ( abs ( cp ) < abs ( cs ) * 1.0D-15 ) then + exit + end if + end do + + cby1 = rp2 * ( ( log ( z1 / 2.0D+00 ) + el ) * cbj1 & + - 1.0D+00 / z1 - 0.25D+00 * z1 * cs ) + + else + + if ( a0 < 35.0D+00 ) then + k0 = 12 + else if ( a0 < 50.0D+00 ) then + k0 = 10 + else + k0 = 8 + end if + + ct1 = z1 - 0.25D+00 * pi + cp0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + cp0 = cp0 + a(k) * z1 ** ( - 2 * k ) + end do + cq0 = -0.125D+00 / z1 + do k = 1, k0 + cq0 = cq0 + b(k) * z1 ** ( - 2 * k - 1 ) + end do + cu = sqrt ( rp2 / z1 ) + cbj0 = cu * ( cp0 * cos ( ct1 ) - cq0 * sin ( ct1 ) ) + cby0 = cu * ( cp0 * sin ( ct1 ) + cq0 * cos ( ct1 ) ) + ct2 = z1 - 0.75D+00 * pi + cp1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + cp1 = cp1 + a1(k) * z1 ** ( - 2 * k ) + end do + cq1 = 0.375D+00 / z1 + do k = 1, k0 + cq1 = cq1 + b1(k) * z1 ** ( - 2 * k - 1 ) + end do + cbj1 = cu * ( cp1 * cos ( ct2 ) - cq1 * sin ( ct2 ) ) + cby1 = cu * ( cp1 * sin ( ct2 ) + cq1 * cos ( ct2 ) ) + + end if + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + + if ( imag ( z ) < 0.0D+00 ) then + cby0 = cby0 - 2.0D+00 * ci * cbj0 + else + cby0 = cby0 + 2.0D+00 * ci * cbj0 + end if + + if ( imag ( z ) < 0.0D+00 ) then + cby1 = - ( cby1 - 2.0D+00 * ci * cbj1 ) + else + cby1 = - ( cby1 + 2.0D+00 * ci * cbj1 ) + end if + cbj1 = - cbj1 + + end if + + cdy0 = - cby1 + cdy1 = cby0 - 1.0D+00 / z * cby1 + + end if + + if ( kf == 0 ) then + zf = cby0 + zd = cdy0 + else if ( kf == 1 ) then + zf = cby1 + zd = cdy1 + else if ( kf == 2 ) then + zf = cdy1 + zd = - cdy1 / z - ( 1.0D+00 - 1.0D+00 / ( z * z ) ) * cby1 + end if + + return +end +subroutine cyzo ( nt, kf, kc, zo, zv ) + +!*****************************************************************************80 +! +!! CYZO computes zeros of complex Bessel functions Y0(z) and Y1(z) and Y1'(z). +! +! Parameters: +! +! Ths procedure computes the complex zeros of Y0(z), Y1(z) and Y1'(z), +! and their associated values at the zeros using the modified Newton's +! iteration method. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 22 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) NT, the number of zeros. +! +! Input, integer ( kind = 4 ) KF, the function choice. +! 0 for Y0(z) and Y1(z0); +! 1 for Y1(z) and Y0(z1); +! 2 for Y1'(z) and Y1(z1'). +! +! Input, integer ( kind = 4 ) KC, complex/real choice. +! 0, for complex roots; +! 1, for real roots. +! +! Output, real ( kind = 8 ) ZO(NT), ZV(NT), the zeros of Y0(z) or Y1(z) +! or Y1'(z), and the value of Y0'(z) or Y1'(z) or Y1(z) at the L-th zero. +! + implicit none + + integer ( kind = 4 ) nt + + real ( kind = 8 ) h + integer ( kind = 4 ) i + integer ( kind = 4 ) it + integer ( kind = 4 ) j + integer ( kind = 4 ) kc + integer ( kind = 4 ) kf + integer ( kind = 4 ) nr + real ( kind = 8 ) w + real ( kind = 8 ) w0 + real ( kind = 8 ) x + real ( kind = 8 ) y + complex ( kind = 8 ) z + complex ( kind = 8 ) zd + complex ( kind = 8 ) zero + complex ( kind = 8 ) zf + complex ( kind = 8 ) zfd + complex ( kind = 8 ) zgd + complex ( kind = 8 ) zo(nt) + complex ( kind = 8 ) zp + complex ( kind = 8 ) zq + complex ( kind = 8 ) zv(nt) + complex ( kind = 8 ) zw + + if ( kc == 0 ) then + x = -2.4D+00 + y = 0.54D+00 + h = 3.14D+00 + else if ( kc == 1 ) then + x = 0.89D+00 + y = 0.0D+00 + h = -3.14D+00 + end if + + if ( kf == 1 ) then + x = -0.503D+00 + else if ( kf == 2 ) then + x = 0.577D+00 + end if + + zero = cmplx ( x, y, kind = 8 ) + + do nr = 1, nt + + if ( nr == 1 ) then + z = zero + else + z = zo(nr-1) - h + end if + + it = 0 + + do + + it = it + 1 + call cy01 ( kf, z, zf, zd ) + + zp = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do i = 1, nr - 1 + zp = zp * ( z - zo(i) ) + end do + + zfd = zf / zp + + zq = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + do i = 1, nr - 1 + zw = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do j = 1, nr - 1 + if ( j /= i ) then + zw = zw * ( z - zo(j) ) + end if + end do + zq = zq + zw + end do + + zgd = ( zd - zq * zfd ) / zp + z = z - zfd / zgd + w0 = w + w = abs ( z ) + + if ( 50 < it .or. abs ( ( w - w0 ) / w ) <= 1.0D-12 ) then + exit + end if + + end do + + zo(nr) = z + + end do + + do i = 1, nt + z = zo(i) + if ( kf == 0 .or. kf == 2 ) then + call cy01 ( 1, z, zf, zd ) + zv(i) = zf + else if ( kf == 1 ) then + call cy01 ( 0, z, zf, zd ) + zv(i) = zf + end if + end do + + return +end +subroutine dvla ( va, x, pd ) + +!*****************************************************************************80 +! +!! DVLA computes parabolic cylinder functions Dv(x) for large argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 06 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Input, real ( kind = 8 ) VA, the order. +! +! Output, real ( kind = 8 ) PD, the function value. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) ep + real ( kind = 8 ) eps + real ( kind = 8 ) gl + integer ( kind = 4 ) k + real ( kind = 8 ) pd + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) va + real ( kind = 8 ) vl + real ( kind = 8 ) x + real ( kind = 8 ) x1 + + pi = 3.141592653589793D+00 + eps = 1.0D-12 + ep = exp ( -0.25D+00 * x * x ) + a0 = abs ( x ) ** va * ep + r = 1.0D+00 + pd = 1.0D+00 + do k = 1, 16 + r = -0.5D+00 * r * ( 2.0D+00 * k - va - 1.0D+00 ) & + * ( 2.0D+00 * k - va - 2.0D+00 ) / ( k * x * x ) + pd = pd + r + if ( abs ( r / pd ) < eps ) then + exit + end if + end do + + pd = a0 * pd + + if ( x < 0.0D+00 ) then + x1 = - x + call vvla ( va, x1, vl ) + call gamma ( -va, gl ) + pd = pi * vl / gl + cos ( pi * va ) * pd + end if + + return +end +subroutine dvsa ( va, x, pd ) + +!*****************************************************************************80 +! +!! DVSA computes parabolic cylinder functions Dv(x) for small argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 07 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) VA, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) PD, the function value. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) ep + real ( kind = 8 ) eps + real ( kind = 8 ) g0 + real ( kind = 8 ) g1 + real ( kind = 8 ) ga0 + real ( kind = 8 ) gm + integer ( kind = 4 ) m + real ( kind = 8 ) pd + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) r1 + real ( kind = 8 ) sq2 + real ( kind = 8 ) va + real ( kind = 8 ) va0 + real ( kind = 8 ) vm + real ( kind = 8 ) vt + real ( kind = 8 ) x + + eps = 1.0D-15 + pi = 3.141592653589793D+00 + sq2 = sqrt ( 2.0D+00 ) + ep = exp ( -0.25D+00 * x * x ) + va0 = 0.5D+00 * ( 1.0D+00 - va ) + + if ( va == 0.0D+00 ) then + + pd = ep + + else + + if ( x == 0.0D+00 ) then + if ( va0 <= 0.0D+00 .and. va0 == int ( va0 ) ) then + pd = 0.0D+00 + else + call gamma ( va0, ga0 ) + pd = sqrt ( pi ) / ( 2.0D+00 ** ( -0.5D+00 * va ) * ga0 ) + end if + + else + + call gamma ( -va, g1 ) + a0 = 2.0D+00 ** ( -0.5D+00 * va - 1.0D+00 ) * ep / g1 + vt = -0.5D+00 * va + call gamma ( vt, g0 ) + pd = g0 + r = 1.0D+00 + do m = 1, 250 + vm = 0.5D+00 * ( m - va ) + call gamma ( vm, gm ) + r = -r * sq2 * x / m + r1 = gm * r + pd = pd + r1 + if ( abs ( r1 ) < abs ( pd ) * eps ) then + exit + end if + end do + + pd = a0 * pd + + end if + + end if + + return +end +subroutine e1xa ( x, e1 ) + +!*****************************************************************************80 +! +!! E1XA computes the exponential integral E1(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 06 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) E1, the function value. +! + implicit none + + real ( kind = 8 ) e1 + real ( kind = 8 ) es1 + real ( kind = 8 ) es2 + real ( kind = 8 ) x + + if ( x == 0.0D+00 ) then + + e1 = 1.0D+300 + + else if ( x <= 1.0D+00 ) then + + e1 = - log ( x ) + (((( & + 1.07857D-03 * x & + - 9.76004D-03 ) * x & + + 5.519968D-02 ) * x & + - 0.24991055D+00 ) * x & + + 0.99999193D+00 ) * x & + - 0.57721566D+00 + + else + + es1 = ((( x & + + 8.5733287401D+00 ) * x & + +18.059016973D+00 ) * x & + + 8.6347608925D+00 ) * x & + + 0.2677737343D+00 + + es2 = ((( x & + + 9.5733223454D+00 ) * x & + + 25.6329561486D+00 ) * x & + + 21.0996530827D+00 ) * x & + + 3.9584969228D+00 + + e1 = exp ( - x ) / x * es1 / es2 + + end if + + return +end +subroutine e1xb ( x, e1 ) + +!*****************************************************************************80 +! +!! E1XB computes the exponential integral E1(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 06 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) E1, the function value. +! + implicit none + + real ( kind = 8 ) e1 + real ( kind = 8 ) ga + integer ( kind = 4 ) k + integer ( kind = 4 ) m + real ( kind = 8 ) r + real ( kind = 8 ) t + real ( kind = 8 ) t0 + real ( kind = 8 ) x + + if ( x == 0.0D+00 ) then + + e1 = 1.0D+300 + + else if ( x <= 1.0D+00 ) then + + e1 = 1.0D+00 + r = 1.0D+00 + + do k = 1, 25 + r = -r * k * x / ( k + 1.0D+00 )**2 + e1 = e1 + r + if ( abs ( r ) <= abs ( e1 ) * 1.0D-15 ) then + exit + end if + end do + + ga = 0.5772156649015328D+00 + e1 = - ga - log ( x ) + x * e1 + + else + + m = 20 + int ( 80.0D+00 / x ) + t0 = 0.0D+00 + do k = m, 1, -1 + t0 = k / ( 1.0D+00 + k / ( x + t0 ) ) + end do + t = 1.0D+00 / ( x + t0 ) + e1 = exp ( -x ) * t + + end if + + return +end +subroutine e1z ( z, ce1 ) + +!*****************************************************************************80 +! +!! E1Z computes the complex exponential integral E1(z). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 16 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) CE1, the function value. +! + implicit none + + real ( kind = 8 ) a0 + complex ( kind = 8 ) ce1 + complex ( kind = 8 ) cr + complex ( kind = 8 ) ct + complex ( kind = 8 ) ct0 + real ( kind = 8 ) el + integer ( kind = 4 ) k + real ( kind = 8 ) pi + real ( kind = 8 ) x + complex ( kind = 8 ) z + + pi = 3.141592653589793D+00 + el = 0.5772156649015328D+00 + x = real ( z, kind = 8 ) + a0 = abs ( z ) + + if ( a0 == 0.0D+00 ) then + ce1 = cmplx ( 1.0D+300, 0.0D+00, kind = 8 ) + else if ( a0 <= 10.0D+00 .or. & + ( x < 0.0D+00 .and. a0 < 20.0D+00 ) ) then + ce1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 150 + cr = - cr * k * z / ( k + 1.0D+00 )**2 + ce1 = ce1 + cr + if ( abs ( cr ) <= abs ( ce1 ) * 1.0D-15 ) then + exit + end if + end do + + ce1 = - el - log ( z ) + z * ce1 + + else + + ct0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + do k = 120, 1, -1 + ct0 = k / ( 1.0D+00 + k / ( z + ct0 ) ) + end do + ct = 1.0D+00 / ( z + ct0 ) + + ce1 = exp ( - z ) * ct + if ( x <= 0.0D+00 .and. imag ( z ) == 0.0D+00 ) then + ce1 = ce1 - pi * cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + end if + + end if + + return +end +subroutine eix ( x, ei ) + +!*****************************************************************************80 +! +!! EIX computes the exponential integral Ei(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 10 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) EI, the function value. +! + implicit none + + real ( kind = 8 ) ei + real ( kind = 8 ) ga + integer ( kind = 4 ) k + real ( kind = 8 ) r + real ( kind = 8 ) x + + if ( x == 0.0D+00 ) then + + ei = -1.0D+300 + + else if ( x <= 40.0D+00 ) then + + ei = 1.0D+00 + r = 1.0D+00 + do k = 1, 100 + r = r * k * x / ( k + 1.0D+00 )**2 + ei = ei + r + if ( abs ( r / ei ) <= 1.0D-15 ) then + exit + end if + end do + + ga = 0.5772156649015328D+00 + ei = ga + log ( x ) + x * ei + + else + + ei = 1.0D+00 + r = 1.0D+00 + do k = 1, 20 + r = r * k / x + ei = ei + r + end do + ei = exp ( x ) / x * ei + + end if + + return +end +subroutine elit ( hk, phi, fe, ee ) + +!*****************************************************************************80 +! +!! ELIT: complete and incomplete elliptic integrals F(k,phi) and E(k,phi). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 12 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) HK, the modulus, between 0 and 1. +! +! Input, real ( kind = 8 ) PHI, the argument in degrees. +! +! Output, real ( kind = 8 ) FE, EE, the values of F(k,phi) and E(k,phi). +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) a0 + real ( kind = 8 ) b + real ( kind = 8 ) b0 + real ( kind = 8 ) c + real ( kind = 8 ) ce + real ( kind = 8 ) ck + real ( kind = 8 ) d + real ( kind = 8 ) d0 + real ( kind = 8 ) ee + real ( kind = 8 ) fac + real ( kind = 8 ) fe + real ( kind = 8 ) g + real ( kind = 8 ) hk + integer ( kind = 4 ) n + real ( kind = 8 ) phi + real ( kind = 8 ) pi + real ( kind = 8 ) r + + g = 0.0D+00 + pi = 3.14159265358979D+00 + a0 = 1.0D+00 + b0 = sqrt ( 1.0D+00 - hk * hk ) + d0 = ( pi / 180.0D+00 ) * phi + r = hk * hk + + if ( hk == 1.0D+00 .and. phi == 90.0D+00 ) then + + fe = 1.0D+300 + ee = 1.0D+00 + + else if ( hk == 1.0D+00 ) then + + fe = log ( ( 1.0D+00 + sin ( d0 ) ) / cos ( d0 ) ) + ee = sin ( d0 ) + + else + + fac = 1.0D+00 + do n = 1, 40 + a = ( a0 + b0 ) /2.0D+00 + b = sqrt ( a0 * b0 ) + c = ( a0 - b0 ) / 2.0D+00 + fac = 2.0D+00 * fac + r = r + fac * c * c + if ( phi /= 90.0D+00 ) then + d = d0 + atan ( ( b0 / a0 ) * tan ( d0 ) ) + g = g + c * sin( d ) + d0 = d + pi * int ( d / pi + 0.5D+00 ) + end if + a0 = a + b0 = b + if ( c < 1.0D-07 ) then + exit + end if + end do + + ck = pi / ( 2.0D+00 * a ) + ce = pi * ( 2.0D+00 - r ) / ( 4.0D+00 * a ) + if ( phi == 90.0D+00 ) then + fe = ck + ee = ce + else + fe = d / ( fac * a ) + ee = fe * ce / ck + g + end if + + end if + + return +end +subroutine elit3 ( phi, hk, c, el3 ) + +!*****************************************************************************80 +! +!! ELIT3 computes the elliptic integral of the third kind. +! +! Discussion: +! +! Gauss-Legendre quadrature is used. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 14 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) PHI, the argument in degrees. +! +! Input, real ( kind = 8 ) HK, the modulus, between 0 and 1. +! +! Input, real ( kind = 8 ) C, the parameter, between 0 and 1. +! +! Output, real ( kind = 8 ) EL3, the value of the elliptic integral +! of the third kind. +! + implicit none + + real ( kind = 8 ) c + real ( kind = 8 ) c0 + real ( kind = 8 ) c1 + real ( kind = 8 ) c2 + real ( kind = 8 ) el3 + real ( kind = 8 ) f1 + real ( kind = 8 ) f2 + real ( kind = 8 ) hk + integer ( kind = 4 ) i + logical lb1 + logical lb2 + real ( kind = 8 ) phi + real ( kind = 8 ), dimension ( 10 ), save :: t = (/ & + 0.9931285991850949D+00, 0.9639719272779138D+00, & + 0.9122344282513259D+00, 0.8391169718222188D+00, & + 0.7463319064601508D+00, 0.6360536807265150D+00, & + 0.5108670019508271D+00, 0.3737060887154195D+00, & + 0.2277858511416451D+00, 0.7652652113349734D-01 /) + real ( kind = 8 ) t1 + real ( kind = 8 ) t2 + real ( kind = 8 ), dimension ( 10 ), save :: w = (/ & + 0.1761400713915212D-01, 0.4060142980038694D-01, & + 0.6267204833410907D-01, 0.8327674157670475D-01, & + 0.1019301198172404D+00, 0.1181945319615184D+00, & + 0.1316886384491766D+00, 0.1420961093183820D+00, & + 0.1491729864726037D+00, 0.1527533871307258D+00 /) + + lb1 = ( hk == 1.0D+00 ) .and. ( abs ( phi - 90.0D+00 ) <= 1.0D-08 ) + + lb2 = c == 1.0D+00 .and. abs ( phi - 90.0D+00 ) <= 1.0D-08 + + if ( lb1 .or. lb2 ) then + el3 = 1.0D+300 + return + end if + + c1 = 0.87266462599716D-02 * phi + c2 = c1 + + el3 = 0.0D+00 + do i = 1, 10 + c0 = c2 * t(i) + t1 = c1 + c0 + t2 = c1 - c0 + f1 = 1.0D+00 / ( ( 1.0D+00 - c * sin(t1) * sin(t1) ) & + * sqrt ( 1.0D+00 - hk * hk * sin ( t1 ) * sin ( t1 ) ) ) + f2 = 1.0D+00 / ( ( 1.0D+00 - c * sin ( t2 ) * sin ( t2 ) ) & + * sqrt( 1.0D+00 - hk * hk * sin ( t2 ) * sin ( t2 ) ) ) + el3 = el3 + w(i) * ( f1 + f2 ) + end do + + el3 = c1 * el3 + + return +end +function envj ( n, x ) + +!*****************************************************************************80 +! +!! ENVJ is a utility function used by MSTA1 and MSTA2. +! +! Discussion: +! +! ENVJ estimates -log(Jn(x)) from the estimate +! Jn(x) approx 1/sqrt(2*pi*n) * ( e*x/(2*n))^n +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 14 January 2016 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! Modifications suggested by Vincent Lafage, 11 January 2016. +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of the Bessel function. +! +! Input, real ( kind = 8 ) X, the absolute value of the argument. +! +! Output, real ( kind = 8 ) ENVJ, the value. +! + implicit none + + real ( kind = 8 ) envj + real ( kind = 8 ) logten + integer ( kind = 4 ) n + real ( kind = 8 ) n_r8 + real ( kind = 8 ) r8_gamma_log + real ( kind = 8 ) x +! +! Original code +! + if ( .true. ) then + + envj = 0.5D+00 * log10 ( 6.28D+00 * n ) & + - n * log10 ( 1.36D+00 * x / n ) +! +! Modification suggested by Vincent Lafage. +! + else + + n_r8 = real ( n, kind = 8 ) + logten = log ( 10.0D+00 ) + envj = r8_gamma_log ( n_r8 + 1.0D+00 ) / logten - n_r8 * log10 ( x ) + + end if + + return +end +subroutine enxa ( n, x, en ) + +!*****************************************************************************80 +! +!! ENXA computes the exponential integral En(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 07 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) EN(0:N), the function values. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) e1 + real ( kind = 8 ) ek + real ( kind = 8 ) en(0:n) + integer ( kind = 4 ) k + real ( kind = 8 ) x + + en(0) = exp ( - x ) / x + call e1xb ( x, e1 ) + + en(1) = e1 + do k = 2, n + ek = ( exp ( - x ) - x * e1 ) / ( k - 1.0D+00 ) + en(k) = ek + e1 = ek + end do + + return +end +subroutine enxb ( n, x, en ) + +!*****************************************************************************80 +! +!! ENXB computes the exponential integral En(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 10 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) EN(0:N), the function values. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) en(0:n) + real ( kind = 8 ) ens + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) l + integer ( kind = 4 ) m + real ( kind = 8 ) ps + real ( kind = 8 ) r + real ( kind = 8 ) rp + real ( kind = 8 ) s + real ( kind = 8 ) s0 + real ( kind = 8 ) t + real ( kind = 8 ) t0 + real ( kind = 8 ) x + + if ( x == 0.0D+00 ) then + + en(0) = 1.0D+300 + en(1) = 1.0D+300 + do k = 2, n + en(k) = 1.0D+00 / ( k - 1.0D+00 ) + end do + return + + else if ( x <= 1.0D+00 ) then + + en(0) = exp ( - x ) / x + do l = 1, n + rp = 1.0D+00 + do j = 1, l - 1 + rp = - rp * x / j + end do + ps = -0.5772156649015328D+00 + do m = 1, l - 1 + ps = ps + 1.0D+00 / m + end do + ens = rp * ( - log ( x ) + ps ) + s = 0.0D+00 + do m = 0, 20 + if ( m /= l - 1 ) then + r = 1.0D+00 + do j = 1, m + r = - r * x / j + end do + s = s + r / ( m - l + 1.0D+00 ) + if ( abs ( s - s0 ) < abs ( s ) * 1.0D-15 ) then + exit + end if + s0 = s + end if + end do + + en(l) = ens - s + + end do + + else + + en(0) = exp ( - x ) / x + m = 15 + int ( 100.0D+00 / x ) + do l = 1, n + t0 = 0.0D+00 + do k = m, 1, -1 + t0 = ( l + k - 1.0D+00 ) / ( 1.0D+00 + k / ( x + t0 ) ) + end do + t = 1.0D+00 / ( x + t0 ) + en(l) = exp ( - x ) * t + end do + + end if + + return +end +subroutine error ( x, err ) + +!*****************************************************************************80 +! +!! ERROR evaluates the error function. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 07 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) ERR, the function value. +! + implicit none + + real ( kind = 8 ) c0 + real ( kind = 8 ) eps + real ( kind = 8 ) er + real ( kind = 8 ) err + integer ( kind = 4 ) k + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) x + real ( kind = 8 ) x2 + + eps = 1.0D-15 + pi = 3.141592653589793D+00 + x2 = x * x + + if ( abs ( x ) < 3.5D+00 ) then + + er = 1.0D+00 + r = 1.0D+00 + + do k = 1, 50 + r = r * x2 / ( k + 0.5D+00 ) + er = er + r + if ( abs ( r ) <= abs ( er ) * eps ) then + exit + end if + end do + + c0 = 2.0D+00 / sqrt ( pi ) * x * exp ( - x2 ) + err = c0 * er + + else + + er = 1.0D+00 + r = 1.0D+00 + do k = 1, 12 + r = - r * ( k - 0.5D+00 ) / x2 + er = er + r + end do + + c0 = exp ( - x2 ) / ( abs ( x ) * sqrt ( pi ) ) + + err = 1.0D+00 - c0 * er + if ( x < 0.0D+00 ) then + err = -err + end if + + end if + + return +end +subroutine eulera ( n, en ) + +!*****************************************************************************80 +! +!! EULERA computes the Euler number En. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 10 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the index of the highest value to compute. +! +! Output, real ( kind = 8 ) EN(0:N), the Euler numbers up to the N-th value. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) en(0:n) + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) m + real ( kind = 8 ) r + real ( kind = 8 ) s + + en(0) = 1.0D+00 + + do m = 1, n / 2 + s = 1.0D+00 + do k = 1, m - 1 + r = 1.0D+00 + do j = 1, 2 * k + r = r * ( 2.0D+00 * m - 2.0D+00 * k + j ) / j + end do + s = s + r * en(2*k) + end do + en(2*m) = -s + end do + + return +end +subroutine eulerb ( n, en ) + +!*****************************************************************************80 +! +!! EULERB computes the Euler number En. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 09 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the index of the highest value to compute. +! +! Output, real ( kind = 8 ) EN(0:N), the Euler numbers up to the N-th value. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) en(0:n) + real ( kind = 8 ) hpi + real ( kind = 8 ) isgn + integer ( kind = 4 ) k + integer ( kind = 4 ) m + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) s + + hpi = 2.0D+00 / 3.141592653589793D+00 + en(0) = 1.0D+00 + en(2) = -1.0D+00 + r1 = -4.0D+00 * hpi ** 3 + + do m = 4, n, 2 + r1 = - r1 * ( m - 1 ) * m * hpi * hpi + r2 = 1.0D+00 + isgn = 1.0D+00 + do k = 3, 1000, 2 + isgn = - isgn + s = ( 1.0D+00 / k ) ** ( m + 1 ) + r2 = r2 + isgn * s + if ( s < 1.0D-15 ) then + exit + end if + end do + + en(m) = r1 * r2 + + end do + + return +end +subroutine fcoef ( kd, m, q, a, fc ) + +!*****************************************************************************80 +! +!! FCOEF: expansion coefficients for Mathieu and modified Mathieu functions. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 01 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KD, the case code. +! 1, for cem(x,q) ( m = 0,2,4,...) +! 2, for cem(x,q) ( m = 1,3,5,...) +! 3, for sem(x,q) ( m = 1,3,5,...) +! 4, for sem(x,q) ( m = 2,4,6,...) +! +! Input, integer ( kind = 4 ) M, the order of the Mathieu function. +! +! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. +! +! Input, real ( kind = 8 ) A, the characteristic value of the Mathieu +! functions for given m and q. +! +! Output, real ( kind = 8 ) FC(*), the expansion coefficients of Mathieu +! functions ( k = 1,2,...,KM ). FC(1),FC(2),FC(3),... correspond to +! A0,A2,A4,... for KD = 1 case, +! A1,A3,A5,... for KD = 2 case, +! B1,B3,B5,... for KD = 3 case, +! B2,B4,B6,... for KD = 4 case. +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) f + real ( kind = 8 ) f1 + real ( kind = 8 ) f2 + real ( kind = 8 ) f3 + real ( kind = 8 ) fc(251) + integer ( kind = 4 ) i + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) kb + integer ( kind = 4 ) kd + integer ( kind = 4 ) km + integer ( kind = 4 ) l + integer ( kind = 4 ) m + real ( kind = 8 ) q + real ( kind = 8 ) qm + real ( kind = 8 ) s + real ( kind = 8 ) s0 + real ( kind = 8 ) sp + real ( kind = 8 ) ss + real ( kind = 8 ) u + real ( kind = 8 ) v + + if ( q <= 1.0D+00 ) then + qm = 7.5D+00 + 56.1D+00 * sqrt ( q ) - 134.7D+00 * q & + + 90.7D+00 * sqrt ( q ) * q + else + qm = 17.0D+00 + 3.1D+00 * sqrt ( q ) - 0.126D+00 * q & + + 0.0037D+00 * sqrt ( q ) * q + end if + + km = int ( qm + 0.5D+00 * m ) + + if ( q == 0.0D+00 ) then + + do k = 1, km + fc(k) = 0.0D+00 + end do + + if ( kd == 1 ) then + fc((m+2)/2) = 1.0D+00 + if (m == 0 ) then + fc(1) = 1.0D+00 / sqrt ( 2.0D+00 ) + end if + else if ( kd == 4 ) then + fc(m/2) = 1.0D+00 + else + fc((m+1)/2) = 1.0D+00 + end if + + return + + end if + + kb = 0 + s = 0.0D+00 + f = 1.0D-100 + u = 0.0D+00 + fc(km) = 0.0D+00 + + if ( kd == 1 ) then + + l = 0 + + do k = km, 3, -1 + + v = u + u = f + f = ( a - 4.0D+00 * k * k ) * u / q - v + + if ( abs ( f ) < abs ( fc(k+1) ) ) then + + kb = k + fc(1) = 1.0D-100 + sp = 0.0D+00 + f3 = fc(k+1) + fc(2) = a / q * fc(1) + fc(3) = ( a - 4.0D+00 ) * fc(2) / q - 2.0D+00 * fc(1) + u = fc(2) + f1 = fc(3) + + do i = 3, kb + v = u + u = f1 + f1 = ( a - 4.0D+00 * ( i - 1.0D+00 ) ** 2 ) * u / q - v + fc(i+1) = f1 + if ( i == kb ) then + f2 = f1 + else + sp = sp + f1 * f1 + end if + end do + + sp = sp + 2.0D+00 * fc(1) ** 2 + fc(2) ** 2 + fc(3) ** 2 + ss = s + sp * ( f3 / f2 ) ** 2 + s0 = sqrt ( 1.0D+00 / ss ) + do j = 1, km + if ( j <= kb + 1 ) then + fc(j) = s0 * fc(j) * f3 / f2 + else + fc(j) = s0 * fc(j) + end if + end do + l = 1 + exit + else + fc(k) = f + s = s + f * f + end if + + end do + + if ( l == 0 ) then + fc(2) = q * fc(3) / ( a - 4.0D+00 - 2.0D+00 * q * q / a ) + fc(1) = q / a * fc(2) + s = s + 2.0D+00 * fc(1) ** 2 + fc(2) ** 2 + s0 = sqrt ( 1.0D+00 / s ) + do k = 1, km + fc(k) = s0 * fc(k) + end do + end if + + else if ( kd == 2 .or. kd == 3 ) then + + l = 0 + + do k = km, 3, -1 + + v = u + u = f + f = ( a - ( 2.0D+00 * k - 1 ) ** 2 ) * u / q - v + + if ( abs ( fc(k) ) <= abs ( f ) ) then + fc(k-1) = f + s = s + f * f + else + kb = k + f3 = fc(k) + l = 1 + exit + end if + + end do + + if ( l == 0 ) then + + fc(1) = q / ( a - 1.0D+00 - ( - 1 ) ** kd * q ) * fc(2) + s = s + fc(1) * fc(1) + s0 = sqrt ( 1.0D+00 / s ) + do k = 1, km + fc(k) = s0 * fc(k) + end do + + else + + fc(1) = 1.0D-100 + fc(2) = ( a - 1.0D+00 - ( - 1 ) ** kd * q ) / q * fc(1) + sp = 0.0D+00 + u = fc(1) + f1 = fc(2) + do i = 2, kb - 1 + v = u + u = f1 + f1 = ( a - ( 2.0D+00 * i - 1.0D+00 ) ** 2 ) * u / q - v + if ( i /= kb - 1 ) then + fc(i+1) = f1 + sp = sp + f1 * f1 + else + f2 = f1 + end if + end do + + sp = sp + fc(1) ** 2 + fc(2) ** 2 + ss = s + sp * ( f3 / f2 ) ** 2 + s0 = 1.0D+00 / sqrt ( ss ) + do j = 1, km + if ( j < kb ) then + fc(j) = s0 * fc(j) * f3 / f2 + else + fc(j) = s0 * fc(j) + end if + end do + + end if + + else if ( kd == 4 ) then + + l = 0 + + do k = km, 3, -1 + v = u + u = f + f = ( a - 4.0D+00 * k * k ) * u / q - v + if ( abs ( fc(k) ) <= abs ( f ) ) then + fc(k-1) = f + s = s + f * f + else + kb = k + f3 = fc(k) + l = 1 + exit + end if + end do + + if ( l == 0 ) then + + fc(1) = q / ( a - 4.0D+00 ) * fc(2) + s = s + fc(1) * fc(1) + s0 = sqrt ( 1.0D+00 / s ) + do k = 1, km + fc(k) = s0 * fc(k) + end do + + else + + fc(1) = 1.0D-100 + fc(2) = ( a - 4.0D+00 ) / q * fc(1) + sp = 0.0D+00 + u = fc(1) + f1 = fc(2) + + do i = 2, kb - 1 + v = u + u = f1 + f1 = ( a - 4.0D+00 * i * i ) * u / q - v + if ( i /= kb - 1 ) then + fc(i+1) = f1 + sp = sp + f1 * f1 + else + f2 = f1 + end if + end do + + sp = sp + fc(1) ** 2 + fc(2) ** 2 + ss = s + sp * ( f3 / f2 ) ** 2 + s0 = 1.0D+00 / sqrt ( ss ) + + do j = 1, km + if ( j < kb ) then + fc(j) = s0 * fc(j) * f3 / f2 + else + fc(j) = s0 * fc(j) + end if + end do + + end if + + end if + + if ( fc(1) < 0.0D+00 ) then + do j = 1, km + fc(j) = -fc(j) + end do + end if + + return +end +subroutine fcs ( x, c, s ) + +!*****************************************************************************80 +! +!! FCS computes Fresnel integrals C(x) and S(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 17 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) C, S, the function values. +! + implicit none + + real ( kind = 8 ) c + real ( kind = 8 ) eps + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) g + integer ( kind = 4 ) k + integer ( kind = 4 ) m + real ( kind = 8 ) pi + real ( kind = 8 ) px + real ( kind = 8 ) q + real ( kind = 8 ) r + real ( kind = 8 ) s + real ( kind = 8 ) su + real ( kind = 8 ) t + real ( kind = 8 ) t0 + real ( kind = 8 ) t2 + real ( kind = 8 ) x + real ( kind = 8 ) xa + + eps = 1.0D-15 + pi = 3.141592653589793D+00 + xa = abs ( x ) + px = pi * xa + t = 0.5D+00 * px * xa + t2 = t * t + + if ( xa == 0.0D+00 ) then + + c = 0.0D+00 + s = 0.0D+00 + + else if ( xa < 2.5D+00 ) then + + r = xa + c = r + do k = 1, 50 + r = -0.5D+00 * r * ( 4.0D+00 * k - 3.0D+00 ) / k & + / ( 2.0D+00 * k - 1.0D+00 ) / ( 4.0D+00 * k + 1.0D+00 ) * t2 + c = c + r + if ( abs ( r ) < abs ( c ) * eps ) then + exit + end if + end do + + s = xa * t / 3.0D+00 + r = s + do k = 1, 50 + r = - 0.5D+00 * r * ( 4.0D+00 * k - 1.0D+00 ) / k & + / ( 2.0D+00 * k + 1.0D+00 ) / ( 4.0D+00 * k + 3.0D+00 ) * t2 + s = s + r + if ( abs ( r ) < abs ( s ) * eps ) then + if ( x < 0.0D+00 ) then + c = -c + s = -s + end if + return + end if + end do + + else if ( xa < 4.5D+00 ) then + + m = int ( 42.0D+00 + 1.75D+00 * t ) + su = 0.0D+00 + c = 0.0D+00 + s = 0.0D+00 + f1 = 0.0D+00 + f0 = 1.0D-100 + + do k = m, 0, -1 + f = ( 2.0D+00 * k + 3.0D+00 ) * f0 / t - f1 + if ( k == int ( k / 2 ) * 2 ) then + c = c + f + else + s = s + f + end if + su = su + ( 2.0D+00 * k + 1.0D+00 ) * f * f + f1 = f0 + f0 = f + end do + + q = sqrt ( su ) + c = c * xa / q + s = s * xa / q + + else + + r = 1.0D+00 + f = 1.0D+00 + do k = 1, 20 + r = -0.25D+00 * r * ( 4.0D+00 * k - 1.0D+00 ) & + * ( 4.0D+00 * k - 3.0D+00 ) / t2 + f = f + r + end do + r = 1.0D+00 / ( px * xa ) + g = r + do k = 1, 12 + r = -0.25D+00 * r * ( 4.0D+00 * k + 1.0D+00 ) & + * ( 4.0D+00 * k - 1.0D+00 ) / t2 + g = g + r + end do + + t0 = t - int ( t / ( 2.0D+00 * pi ) ) * 2.0D+00 * pi + c = 0.5D+00 + ( f * sin ( t0 ) - g * cos ( t0 ) ) / px + s = 0.5D+00 - ( f * cos ( t0 ) + g * sin ( t0 ) ) / px + + end if + + if ( x < 0.0D+00 ) then + c = -c + s = -s + end if + + return +end +subroutine fcszo ( kf, nt, zo ) + +!*****************************************************************************80 +! +!! FCSZO computes complex zeros of Fresnel integrals C(x) or S(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 17 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KF, the function code. +! 1 for C(z); +! 2 for S(z) +! +! Input, integer ( kind = 4 ) NT, the total number of zeros desired. +! +! Output, complex ( kind = 8 ) Z0(NT), the zeros. +! + implicit none + + integer ( kind = 4 ) nt + + integer ( kind = 4 ) i + integer ( kind = 4 ) it + integer ( kind = 4 ) j + integer ( kind = 4 ) kf + integer ( kind = 4 ) nr + real ( kind = 8 ) pi + real ( kind = 8 ) psq + real ( kind = 8 ) px + real ( kind = 8 ) py + real ( kind = 8 ) w + real ( kind = 8 ) w0 + complex ( kind = 8 ) z + complex ( kind = 8 ) zd + complex ( kind = 8 ) zf + complex ( kind = 8 ) zfd + complex ( kind = 8 ) zgd + complex ( kind = 8 ) zo(nt) + complex ( kind = 8 ) zp + complex ( kind = 8 ) zq + complex ( kind = 8 ) zw + + pi = 3.141592653589793D+00 + + do nr = 1, nt + + if ( kf == 1 ) then + psq = sqrt ( 4.0D+00 * nr - 1.0D+00 ) + else + psq = 2.0D+00 * sqrt ( real ( nr, kind = 8 ) ) + end if + + px = psq - log ( pi * psq ) / ( pi * pi * psq ** 3.0D+00 ) + py = log ( pi * psq ) / ( pi * psq ) + z = cmplx ( px, py, kind = 8 ) + + if ( kf == 2 ) then + if ( nr == 2 ) then + z = cmplx ( 2.8334D+00, 0.2443D+00, kind = 8 ) + else if ( nr == 3 ) then + z = cmplx ( 3.4674D+00, 0.2185D+00, kind = 8 ) + else if ( nr == 4 ) then + z = cmplx ( 4.0025D+00, 0.2008D+00, kind = 8 ) + end if + end if + + it = 0 + + do + + it = it + 1 + + if ( kf == 1 ) then + call cfc ( z, zf, zd ) + else + call cfs ( z, zf, zd ) + end if + + zp = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do i = 1, nr - 1 + zp = zp * ( z - zo(i) ) + end do + zfd = zf / zp + zq = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + + do i = 1, nr - 1 + zw = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do j = 1, nr - 1 + if ( j /= i ) then + zw = zw * ( z - zo(j) ) + end if + end do + zq = zq + zw + end do + + zgd = ( zd - zq * zfd ) / zp + z = z - zfd / zgd + w0 = w + w = cdabs ( z ) + + if ( abs ( ( w - w0 ) / w ) <= 1.0D-12 ) then + exit + end if + + if ( 50 < it ) then + exit + end if + + end do + + zo(nr) = z + + end do + + return +end +subroutine ffk ( ks, x, fr, fi, fm, fa, gr, gi, gm, ga ) + +!*****************************************************************************80 +! +!! FFK computes modified Fresnel integrals F+/-(x) and K+/-(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 23 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KS, the sign code. +! 0, to calculate F+(x) and K+(x); +! 1, to calculate F_(x) and K_(x). +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) FR, FI, FM, FA, the values of +! Re[F+/-(x)], Im[F+/-(x)], |F+/-(x)|, Arg[F+/-(x)] (Degs.). +! +! Output, real ( kind = 8 ) GR, GI, GM, GA, the values of +! Re[K+/-(x)], Im[K+/-(x)], |K+/-(x)|, Arg[K+/-(x)] (Degs.). +! + implicit none + + real ( kind = 8 ) c1 + real ( kind = 8 ) cs + real ( kind = 8 ) eps + real ( kind = 8 ) fa + real ( kind = 8 ) fi + real ( kind = 8 ) fi0 + real ( kind = 8 ) fm + real ( kind = 8 ) fr + real ( kind = 8 ) ga + real ( kind = 8 ) gi + real ( kind = 8 ) gm + real ( kind = 8 ) gr + integer ( kind = 4 ) k + integer ( kind = 4 ) ks + integer ( kind = 4 ) m + real ( kind = 8 ) p2p + real ( kind = 8 ) pi + real ( kind = 8 ) pp2 + real ( kind = 8 ) s1 + real ( kind = 8 ) srd + real ( kind = 8 ) ss + real ( kind = 8 ) x + real ( kind = 8 ) x2 + real ( kind = 8 ) x4 + real ( kind = 8 ) xa + real ( kind = 8 ) xc + real ( kind = 8 ) xf + real ( kind = 8 ) xf0 + real ( kind = 8 ) xf1 + real ( kind = 8 ) xg + real ( kind = 8 ) xp + real ( kind = 8 ) xq + real ( kind = 8 ) xq2 + real ( kind = 8 ) xr + real ( kind = 8 ) xs + real ( kind = 8 ) xsu + real ( kind = 8 ) xw + + srd = 57.29577951308233D+00 + eps = 1.0D-15 + pi = 3.141592653589793D+00 + pp2 = 1.2533141373155D+00 + p2p = 0.7978845608028654D+00 + xa = abs ( x ) + x2 = x * x + x4 = x2 * x2 + + if ( x == 0.0D+00 ) then + + fr = 0.5D+00 * sqrt ( 0.5D+00 * pi ) + fi = ( -1.0D+00 ) ** ks * fr + fm = sqrt ( 0.25D+00 * pi ) + fa = ( -1.0D+00 ) ** ks * 45.0D+00 + gr = 0.5D+00 + gi = 0.0D+00 + gm = 0.5D+00 + ga = 0.0D+00 + + else + + if ( xa <= 2.5D+00 ) then + + xr = p2p * xa + c1 = xr + do k = 1, 50 + xr = -0.5D+00 * xr * ( 4.0D+00 * k - 3.0D+00 ) / k & + / ( 2.0D+00 * k - 1.0D+00 ) & + / ( 4.0D+00 * k + 1.0D+00 ) * x4 + c1 = c1 + xr + if ( abs ( xr / c1 ) < eps ) then + exit + end if + end do + + s1 = p2p * xa * xa * xa / 3.0D+00 + xr = s1 + do k = 1, 50 + xr = -0.5D+00 * xr * ( 4.0D+00 * k - 1.0D+00 ) & + / k / ( 2.0D+00 * k + 1.0D+00 ) & + / ( 4.0D+00 * k + 3.0D+00 ) * x4 + s1 = s1 + xr + if ( abs ( xr / s1 ) < eps ) then + exit + end if + end do + + else if ( xa < 5.5D+00 ) then + + m = int ( 42.0D+00 + 1.75D+00 * x2 ) + xsu = 0.0D+00 + xc = 0.0D+00 + xs = 0.0D+00 + xf1 = 0.0D+00 + xf0 = 1.0D-100 + do k = m, 0, -1 + xf = ( 2.0D+00 * k + 3.0D+00 ) * xf0 / x2 - xf1 + if ( k == 2 * int ( k / 2 ) ) then + xc = xc + xf + else + xs = xs + xf + end if + xsu = xsu + ( 2.0D+00 * k + 1.0D+00 ) * xf * xf + xf1 = xf0 + xf0 = xf + end do + xq = sqrt ( xsu ) + xw = p2p * xa / xq + c1 = xc * xw + s1 = xs * xw + + else + + xr = 1.0D+00 + xf = 1.0D+00 + do k = 1, 12 + xr = -0.25D+00 * xr * ( 4.0D+00 * k - 1.0D+00 ) & + * ( 4.0D+00 * k - 3.0D+00 ) / x4 + xf = xf + xr + end do + xr = 1.0D+00 / ( 2.0D+00 * xa * xa ) + xg = xr + do k = 1, 12 + xr = -0.25D+00 * xr * ( 4.0D+00 * k + 1.0D+00 ) & + * ( 4.0D+00 * k - 1.0D+00 ) / x4 + xg = xg + xr + end do + c1 = 0.5D+00 + ( xf * sin ( x2 ) - xg * cos ( x2 ) ) & + / sqrt ( 2.0D+00 * pi ) / xa + s1 = 0.5D+00 - ( xf * cos ( x2 ) + xg * sin ( x2 ) ) & + / sqrt ( 2.0D+00 * pi ) / xa + + end if + + fr = pp2 * ( 0.5D+00 - c1 ) + fi0 = pp2 * ( 0.5D+00 - s1 ) + fi = ( -1.0D+00 ) ** ks * fi0 + fm = sqrt ( fr * fr + fi * fi ) + + if ( 0.0D+00 <= fr ) then + fa = srd * atan ( fi / fr ) + else if ( 0.0D+00 < fi ) then + fa = srd * ( atan ( fi / fr ) + pi ) + else if ( fi < 0.0D+00 ) then + fa = srd * ( atan ( fi / fr ) - pi ) + end if + + xp = x * x + pi / 4.0D+00 + cs = cos ( xp ) + ss = sin ( xp ) + xq2 = 1.0D+00 / sqrt ( pi ) + gr = xq2 * ( fr * cs + fi0 * ss ) + gi = ( -1.0D+00 ) ** ks * xq2 * ( fi0 * cs - fr * ss ) + gm = sqrt ( gr * gr + gi * gi ) + + if ( 0.0D+00 <= gr ) then + ga = srd * atan ( gi / gr ) + else if ( 0.0D+00 < gi ) then + ga = srd * ( atan ( gi / gr ) + pi ) + else if ( gi < 0.0D+00 ) then + ga = srd * ( atan ( gi / gr ) - pi ) + end if + + if ( x < 0.0D+00 ) then + fr = pp2 - fr + fi = ( -1.0D+00 ) ** ks * pp2 - fi + fm = sqrt ( fr * fr + fi * fi ) + fa = srd * atan ( fi / fr ) + gr = cos ( x * x ) - gr + gi = - ( -1.0D+00 ) ** ks * sin ( x * x ) - gi + gm = sqrt ( gr * gr + gi * gi ) + ga = srd * atan ( gi / gr ) + end if + + end if + + return +end +subroutine gaih ( x, ga ) + +!*****************************************************************************80 +! +!! GAIH computes the GammaH function. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 09 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) GA, the function value. +! + implicit none + + real ( kind = 8 ) ga + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) m1 + real ( kind = 8 ) pi + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + + if ( x == int ( x ) .and. 0.0 < x ) then + ga = 1.0D+00 + m1 = int ( x - 1.0D+00 ) + do k = 2, m1 + ga = ga * k + end do + else if ( x + 0.5D+00 == int ( x + 0.5D+00) .and. 0.0D+00 < x ) then + m = int ( x ) + ga = sqrt ( pi ) + do k = 1, m + ga = 0.5D+00 * ga * ( 2.0D+00 * k - 1.0D+00 ) + end do + end if + + return +end +subroutine gam0 ( x, ga ) + +!*****************************************************************************80 +! +!! GAM0 computes the Gamma function for the LAMV function. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 09 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) GA, the function value. +! + implicit none + + real ( kind = 8 ), dimension ( 25 ) :: g = (/ & + 1.0D+00, & + 0.5772156649015329D+00, & + -0.6558780715202538D+00, & + -0.420026350340952D-01, & + 0.1665386113822915D+00, & + -0.421977345555443D-01, & + -0.96219715278770D-02, & + 0.72189432466630D-02, & + -0.11651675918591D-02, & + -0.2152416741149D-03, & + 0.1280502823882D-03, & + -0.201348547807D-04, & + -0.12504934821D-05, & + 0.11330272320D-05, & + -0.2056338417D-06, & + 0.61160950D-08, & + 0.50020075D-08, & + -0.11812746D-08, & + 0.1043427D-09, & + 0.77823D-11, & + -0.36968D-11, & + 0.51D-12, & + -0.206D-13, & + -0.54D-14, & + 0.14D-14 /) + real ( kind = 8 ) ga + real ( kind = 8 ) gr + integer ( kind = 4 ) k + real ( kind = 8 ) x + + gr = g(25) + do k = 24, 1, -1 + gr = gr * x + g(k) + end do + + ga = 1.0D+00 / ( gr * x ) + + return +end +subroutine gamma ( x, ga ) + +!*****************************************************************************80 +! +!! GAMMA evaluates the Gamma function. +! +! Licensing: +! +! The original FORTRAN77 version of this routine is copyrighted by +! Shanjie Zhang and Jianming Jin. However, they give permission to +! incorporate this routine into a user program that the copyright +! is acknowledged. +! +! Modified: +! +! 08 September 2007 +! +! Author: +! +! Original FORTRAN77 version by Shanjie Zhang, Jianming Jin. +! FORTRAN90 version by John Burkardt. +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45 +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! X must not be 0, or any negative integer. +! +! Output, real ( kind = 8 ) GA, the value of the Gamma function. +! + implicit none + + real ( kind = 8 ), dimension ( 26 ) :: g = (/ & + 1.0D+00, & + 0.5772156649015329D+00, & + -0.6558780715202538D+00, & + -0.420026350340952D-01, & + 0.1665386113822915D+00, & + -0.421977345555443D-01, & + -0.96219715278770D-02, & + 0.72189432466630D-02, & + -0.11651675918591D-02, & + -0.2152416741149D-03, & + 0.1280502823882D-03, & + -0.201348547807D-04, & + -0.12504934821D-05, & + 0.11330272320D-05, & + -0.2056338417D-06, & + 0.61160950D-08, & + 0.50020075D-08, & + -0.11812746D-08, & + 0.1043427D-09, & + 0.77823D-11, & + -0.36968D-11, & + 0.51D-12, & + -0.206D-13, & + -0.54D-14, & + 0.14D-14, & + 0.1D-15 /) + real ( kind = 8 ) ga + real ( kind = 8 ) gr + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) m1 + real ( kind = 8 ), parameter :: pi = 3.141592653589793D+00 + real ( kind = 8 ) r + real ( kind = 8 ) x + real ( kind = 8 ) z + + if ( x == aint ( x ) ) then + + if ( 0.0D+00 < x ) then + ga = 1.0D+00 + m1 = int ( x ) - 1 + do k = 2, m1 + ga = ga * k + end do + else + ga = 1.0D+300 + end if + + else + + if ( 1.0D+00 < abs ( x ) ) then + z = abs ( x ) + m = int ( z ) + r = 1.0D+00 + do k = 1, m + r = r * ( z - real ( k, kind = 8 ) ) + end do + z = z - real ( m, kind = 8 ) + else + z = x + end if + + gr = g(26) + do k = 25, 1, -1 + gr = gr * z + g(k) + end do + + ga = 1.0D+00 / ( gr * z ) + + if ( 1.0D+00 < abs ( x ) ) then + ga = ga * r + if ( x < 0.0D+00 ) then + ga = - pi / ( x* ga * sin ( pi * x ) ) + end if + end if + + end if + + return +end +subroutine gmn ( m, n, c, x, bk, gf, gd ) + +!*****************************************************************************80 +! +!! GMN computes quantities for oblate radial functions with small argument. +! +! Discussion: +! +! This procedure computes Gmn(-ic,ix) and its derivative for oblate +! radial functions with a small argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 15 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... +! +! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... +! +! Input, real ( kind = 8 ) C, spheroidal parameter. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Input, real ( kind = 8 ) BK(*), coefficients. +! +! Output, real ( kind = 8 ) GF, GD, the value of Gmn(-C,X) and Gmn'(-C,X). +! + implicit none + + real ( kind = 8 ) bk(200) + real ( kind = 8 ) c + real ( kind = 8 ) eps + real ( kind = 8 ) gd + real ( kind = 8 ) gd0 + real ( kind = 8 ) gd1 + real ( kind = 8 ) gf + real ( kind = 8 ) gf0 + real ( kind = 8 ) gw + integer ( kind = 4 ) ip + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nm + real ( kind = 8 ) x + real ( kind = 8 ) xm + + eps = 1.0D-14 + + if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then + ip = 0 + else + ip = 1 + end if + + nm = 25 + int ( 0.5D+00 * ( n - m ) + c ) + xm = ( 1.0D+00 + x * x ) ** ( -0.5D+00 * m ) + gf0 = 0.0D+00 + do k = 1, nm + gf0 = gf0 + bk(k) * x ** ( 2.0D+00 * k - 2.0D+00 ) + if ( abs ( ( gf0 - gw ) / gf0 ) < eps .and. 10 <= k ) then + exit + end if + gw = gf0 + end do + + gf = xm * gf0 * x ** ( 1 - ip ) + + gd1 = - m * x / ( 1.0D+00 + x * x ) * gf + gd0 = 0.0D+00 + + do k = 1, nm + + if ( ip == 0 ) then + gd0 = gd0 + ( 2.0D+00 * k - 1.0D+00 ) * bk(k) & + * x ** ( 2.0D+00 * k - 2.0D+00 ) + else + gd0 = gd0 + 2.0D+00 * k * bk(k+1) * x ** ( 2.0D+00 * k - 1.0D+00 ) + end if + + if ( abs ( ( gd0 - gw ) / gd0 ) < eps .and. 10 <= k ) then + exit + end if + + gw = gd0 + + end do + + gd = gd1 + xm * gd0 + + return +end +subroutine herzo ( n, x, w ) + +!*****************************************************************************80 +! +!! HERZO computes the zeros the Hermite polynomial Hn(x). +! +! Discussion: +! +! This procedure computes the zeros of Hermite polynomial Ln(x) +! in the interval [-1,+1], and the corresponding +! weighting coefficients for Gauss-Hermite integration. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 15 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of the polynomial. +! +! Output, real ( kind = 8 ) X(N), the zeros. +! +! Output, real ( kind = 8 ) W(N), the corresponding weights. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) fd + real ( kind = 8 ) gd + real ( kind = 8 ) hd + real ( kind = 8 ) hf + real ( kind = 8 ) hn + integer ( kind = 4 ) i + integer ( kind = 4 ) it + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) nr + real ( kind = 8 ) p + real ( kind = 8 ) q + real ( kind = 8 ) r + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) w(n) + real ( kind = 8 ) wp + real ( kind = 8 ) x(n) + real ( kind = 8 ) z + real ( kind = 8 ) z0 + real ( kind = 8 ) zl + + hn = 1.0D+00 / n + zl = -1.1611D+00 + 1.46D+00 * sqrt ( real ( n, kind = 8 ) ) + + do nr = 1, n / 2 + + if ( nr == 1 ) then + z = zl + else + z = z - hn * ( n / 2 + 1 - nr ) + end if + + it = 0 + + do + + it = it + 1 + z0 = z + f0 = 1.0D+00 + f1 = 2.0D+00 * z + do k = 2, n + hf = 2.0D+00 * z * f1 - 2.0D+00 * ( k - 1.0D+00 ) * f0 + hd = 2.0D+00 * k * f1 + f0 = f1 + f1 = hf + end do + + p = 1.0D+00 + do i = 1, nr - 1 + p = p * ( z - x(i) ) + end do + fd = hf / p + + q = 0.0D+00 + do i = 1, nr - 1 + wp = 1.0D+00 + do j = 1, nr - 1 + if ( j /= i ) then + wp = wp * ( z - x(j) ) + end if + end do + q = q + wp + end do + + gd = ( hd - q * fd ) / p + z = z - fd / gd + + if ( 40 < it .or. abs ( ( z - z0 ) / z ) <= 1.0D-15 ) then + exit + end if + + end do + + x(nr) = z + x(n+1-nr) = -z + r = 1.0D+00 + do k = 1, n + r = 2.0D+00 * r * k + end do + w(nr) = 3.544907701811D+00 * r / ( hd * hd ) + w(n+1-nr) = w(nr) + + end do + + if ( n /= 2 * int ( n / 2 ) ) then + r1 = 1.0D+00 + r2 = 1.0D+00 + do j = 1, n + r1 = 2.0D+00 * r1 * j + if ( ( n + 1 ) / 2 <= j ) then + r2 = r2 * j + end if + end do + w(n/2+1) = 0.88622692545276D+00 * r1 / ( r2 * r2 ) + x(n/2+1) = 0.0D+00 + end if + + return +end +subroutine hygfx ( a, b, c, x, hf ) + +!*****************************************************************************80 +! +!! HYGFX evaluates the hypergeometric function F(A,B,C,X). +! +! Licensing: +! +! The original FORTRAN77 version of this routine is copyrighted by +! Shanjie Zhang and Jianming Jin. However, they give permission to +! incorporate this routine into a user program that the copyright +! is acknowledged. +! +! Modified: +! +! 08 September 2007 +! +! Author: +! +! Original FORTRAN77 version by Shanjie Zhang, Jianming Jin. +! FORTRAN90 version by John Burkardt. +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45 +! +! Parameters: +! +! Input, real ( kind = 8 ) A, B, C, X, the arguments of the function. +! C must not be equal to a nonpositive integer. +! X < 1. +! +! Output, real HF, the value of the function. +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) a0 + real ( kind = 8 ) aa + real ( kind = 8 ) b + real ( kind = 8 ) bb + real ( kind = 8 ) c + real ( kind = 8 ) c0 + real ( kind = 8 ) c1 + real ( kind = 8 ), parameter :: el = 0.5772156649015329D+00 + real ( kind = 8 ) eps + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) g0 + real ( kind = 8 ) g1 + real ( kind = 8 ) g2 + real ( kind = 8 ) g3 + real ( kind = 8 ) ga + real ( kind = 8 ) gabc + real ( kind = 8 ) gam + real ( kind = 8 ) gb + real ( kind = 8 ) gbm + real ( kind = 8 ) gc + real ( kind = 8 ) gca + real ( kind = 8 ) gcab + real ( kind = 8 ) gcb + real ( kind = 8 ) gm + real ( kind = 8 ) hf + real ( kind = 8 ) hw + integer ( kind = 4 ) j + integer ( kind = 4 ) k + logical l0 + logical l1 + logical l2 + logical l3 + logical l4 + logical l5 + integer ( kind = 4 ) m + integer ( kind = 4 ) nm + real ( kind = 8 ) pa + real ( kind = 8 ) pb + real ( kind = 8 ), parameter :: pi = 3.141592653589793D+00 + real ( kind = 8 ) r + real ( kind = 8 ) r0 + real ( kind = 8 ) r1 + real ( kind = 8 ) rm + real ( kind = 8 ) rp + real ( kind = 8 ) sm + real ( kind = 8 ) sp + real ( kind = 8 ) sp0 + real ( kind = 8 ) x + real ( kind = 8 ) x1 + + l0 = ( c == aint ( c ) ) .and. ( c < 0.0D+00 ) + l1 = ( 1.0D+00 - x < 1.0D-15 ) .and. ( c - a - b <= 0.0D+00 ) + l2 = ( a == aint ( a ) ) .and. ( a < 0.0D+00 ) + l3 = ( b == aint ( b ) ) .and. ( b < 0.0D+00 ) + l4 = ( c - a == aint ( c - a ) ) .and. ( c - a <= 0.0D+00 ) + l5 = ( c - b == aint ( c - b ) ) .and. ( c - b <= 0.0D+00 ) + + if ( l0 .or. l1 ) then + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'HYGFX - Fatal error!' + write ( *, '(a)' ) ' The hypergeometric series is divergent.' + return + end if + + if ( 0.95D+00 < x ) then + eps = 1.0D-08 + else + eps = 1.0D-15 + end if + + if ( x == 0.0D+00 .or. a == 0.0D+00 .or. b == 0.0D+00 ) then + + hf = 1.0D+00 + return + + else if ( 1.0D+00 - x == eps .and. 0.0D+00 < c - a - b ) then + + call gamma ( c, gc ) + call gamma ( c - a - b, gcab ) + call gamma ( c - a, gca ) + call gamma ( c - b, gcb ) + hf = gc * gcab /( gca *gcb ) + return + + else if ( 1.0D+00 + x <= eps .and. abs ( c - a + b - 1.0D+00 ) <= eps ) then + + g0 = sqrt ( pi ) * 2.0D+00**( - a ) + call gamma ( c, g1 ) + call gamma ( 1.0D+00 + a / 2.0D+00 - b, g2 ) + call gamma ( 0.5D+00 + 0.5D+00 * a, g3 ) + hf = g0 * g1 / ( g2 * g3 ) + return + + else if ( l2 .or. l3 ) then + + if ( l2 ) then + nm = int ( abs ( a ) ) + end if + + if ( l3 ) then + nm = int ( abs ( b ) ) + end if + + hf = 1.0D+00 + r = 1.0D+00 + + do k = 1, nm + r = r * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & + / ( k * ( c + k - 1.0D+00 ) ) * x + hf = hf + r + end do + + return + + else if ( l4 .or. l5 ) then + + if ( l4 ) then + nm = int ( abs ( c - a ) ) + end if + + if ( l5 ) then + nm = int ( abs ( c - b ) ) + end if + + hf = 1.0D+00 + r = 1.0D+00 + do k = 1, nm + r = r * ( c - a + k - 1.0D+00 ) * ( c - b + k - 1.0D+00 ) & + / ( k * ( c + k - 1.0D+00 ) ) * x + hf = hf + r + end do + hf = ( 1.0D+00 - x )**( c - a - b ) * hf + return + + end if + + aa = a + bb = b + x1 = x +! +! WARNING: ALTERATION OF INPUT ARGUMENTS A AND B, WHICH MIGHT BE CONSTANTS. +! + if ( x < 0.0D+00 ) then + x = x / ( x - 1.0D+00 ) + if ( a < c .and. b < a .and. 0.0D+00 < b ) then + a = bb + b = aa + end if + b = c - b + end if + + if ( 0.75D+00 <= x ) then + + gm = 0.0D+00 + + if ( abs ( c - a - b - aint ( c - a - b ) ) < 1.0D-15 ) then + + m = int ( c - a - b ) + call gamma ( a, ga ) + call gamma ( b, gb ) + call gamma ( c, gc ) + call gamma ( a + m, gam ) + call gamma ( b + m, gbm ) + call psi ( a, pa ) + call psi ( b, pb ) + + if ( m /= 0 ) then + gm = 1.0D+00 + end if + + do j = 1, abs ( m ) - 1 + gm = gm * j + end do + + rm = 1.0D+00 + do j = 1, abs ( m ) + rm = rm * j + end do + + f0 = 1.0D+00 + r0 = 1.0D+00 + r1 = 1.0D+00 + sp0 = 0.0D+00 + sp = 0.0D+00 + + if ( 0 <= m ) then + + c0 = gm * gc / ( gam * gbm ) + c1 = - gc * ( x - 1.0D+00 )**m / ( ga * gb * rm ) + + do k = 1, m - 1 + r0 = r0 * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & + / ( k * ( k - m ) ) * ( 1.0D+00 - x ) + f0 = f0 + r0 + end do + + do k = 1, m + sp0 = sp0 + 1.0D+00 / ( a + k - 1.0D+00 ) & + + 1.0D+00 / ( b + k - 1.0D+00 ) - 1.0D+00 / real ( k, kind = 8 ) + end do + + f1 = pa + pb + sp0 + 2.0D+00 * el + log ( 1.0D+00 - x ) + hw = f1 + + do k = 1, 250 + + sp = sp + ( 1.0D+00 - a ) / ( k * ( a + k - 1.0D+00 ) ) & + + ( 1.0D+00 - b ) / ( k * ( b + k - 1.0D+00 ) ) + + sm = 0.0D+00 + do j = 1, m + sm = sm + ( 1.0D+00 - a ) & + / ( ( j + k ) * ( a + j + k - 1.0D+00 ) ) & + + 1.0D+00 / ( b + j + k - 1.0D+00 ) + end do + + rp = pa + pb + 2.0D+00 * el + sp + sm + log ( 1.0D+00 - x ) + + r1 = r1 * ( a + m + k - 1.0D+00 ) * ( b + m + k - 1.0D+00 ) & + / ( k * ( m + k ) ) * ( 1.0D+00 - x ) + + f1 = f1 + r1 * rp + + if ( abs ( f1 - hw ) < abs ( f1 ) * eps ) then + exit + end if + + hw = f1 + + end do + + hf = f0 * c0 + f1 * c1 + + else if ( m < 0 ) then + + m = - m + c0 = gm * gc / ( ga * gb * ( 1.0D+00 - x )**m ) + c1 = - ( - 1 )**m * gc / ( gam * gbm * rm ) + + do k = 1, m - 1 + r0 = r0 * ( a - m + k - 1.0D+00 ) * ( b - m + k - 1.0D+00 ) & + / ( k * ( k - m ) ) * ( 1.0D+00 - x ) + f0 = f0 + r0 + end do + + do k = 1, m + sp0 = sp0 + 1.0D+00 / real ( k, kind = 8 ) + end do + + f1 = pa + pb - sp0 + 2.0D+00 * el + log ( 1.0D+00 - x ) + + do k = 1, 250 + + sp = sp + ( 1.0D+00 - a ) & + / ( k * ( a + k - 1.0D+00 ) ) & + + ( 1.0D+00 - b ) / ( k * ( b + k - 1.0D+00 ) ) + + sm = 0.0D+00 + do j = 1, m + sm = sm + 1.0D+00 / real ( j + k, kind = 8 ) + end do + + rp = pa + pb + 2.0D+00 * el + sp - sm + log ( 1.0D+00 - x ) + + r1 = r1 * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & + / ( k * ( m + k ) ) * ( 1.0D+00 - x ) + + f1 = f1 + r1 * rp + + if ( abs ( f1 - hw ) < abs ( f1 ) * eps ) then + exit + end if + + hw = f1 + + end do + + hf = f0 * c0 + f1 * c1 + + end if + + else + + call gamma ( a, ga ) + call gamma ( b, gb ) + call gamma ( c, gc ) + call gamma ( c - a, gca ) + call gamma ( c - b, gcb ) + call gamma ( c - a - b, gcab ) + call gamma ( a + b - c, gabc ) + c0 = gc * gcab / ( gca * gcb ) + c1 = gc * gabc / ( ga * gb ) * ( 1.0D+00 - x )**( c - a - b ) + hf = 0.0D+00 + r0 = c0 + r1 = c1 + + do k = 1, 250 + + r0 = r0 * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & + / ( k * ( a + b - c + k ) ) * ( 1.0D+00 - x ) + + r1 = r1 * ( c - a + k - 1.0D+00 ) * ( c - b + k - 1.0D+00 ) & + / ( k * ( c - a - b + k ) ) * ( 1.0D+00 - x ) + + hf = hf + r0 + r1 + + if ( abs ( hf - hw ) < abs ( hf ) * eps ) then + exit + end if + + hw = hf + + end do + + hf = hf + c0 + c1 + + end if + + else + + a0 = 1.0D+00 + + if ( a < c .and. c < 2.0D+00 * a .and. b < c .and. c < 2.0D+00 * b ) then + + a0 = ( 1.0D+00 - x )**( c - a - b ) + a = c - a + b = c - b + + end if + + hf = 1.0D+00 + r = 1.0D+00 + + do k = 1, 250 + + r = r * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & + / ( k * ( c + k - 1.0D+00 ) ) * x + + hf = hf + r + + if ( abs ( hf - hw ) <= abs ( hf ) * eps ) then + exit + end if + + hw = hf + + end do + + hf = a0 * hf + + end if + + if ( x1 < 0.0D+00 ) then + x = x1 + c0 = 1.0D+00 / ( 1.0D+00 - x )**aa + hf = c0 * hf + end if + + a = aa + b = bb + + if ( 120 < k ) then + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'HYGFX - Warning!' + write ( *, '(a)' ) ' A large number of iterations were needed.' + write ( *, '(a)' ) ' The accuracy of the results should be checked.' + end if + + return +end +subroutine hygfz ( a, b, c, z, zhf ) + +!*****************************************************************************80 +! +!! HYGFZ computes the hypergeometric function F(a,b,c,x) for complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 03 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) A, B, C, parameters. +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) ZHF, the value of F(a,b,c,z). +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) a0 + real ( kind = 8 ) aa + real ( kind = 8 ) b + real ( kind = 8 ) bb + real ( kind = 8 ) c + real ( kind = 8 ) ca + real ( kind = 8 ) cb + real ( kind = 8 ) el + real ( kind = 8 ) eps + real ( kind = 8 ) g0 + real ( kind = 8 ) g1 + real ( kind = 8 ) g2 + real ( kind = 8 ) g3 + real ( kind = 8 ) ga + real ( kind = 8 ) gab + real ( kind = 8 ) gabc + real ( kind = 8 ) gam + real ( kind = 8 ) gb + real ( kind = 8 ) gba + real ( kind = 8 ) gbm + real ( kind = 8 ) gc + real ( kind = 8 ) gca + real ( kind = 8 ) gcab + real ( kind = 8 ) gcb + real ( kind = 8 ) gcbk + real ( kind = 8 ) gm + integer ( kind = 4 ) j + integer ( kind = 4 ) k + logical l0 + logical l1 + logical l2 + logical l3 + logical l4 + logical l5 + logical l6 + integer ( kind = 4 ) m + integer ( kind = 4 ) mab + integer ( kind = 4 ) mcab + integer ( kind = 4 ) nca + integer ( kind = 4 ) ncb + integer ( kind = 4 ) nm + real ( kind = 8 ) pa + real ( kind = 8 ) pac + real ( kind = 8 ) pb + real ( kind = 8 ) pca + real ( kind = 8 ) pi + real ( kind = 8 ) rk1 + real ( kind = 8 ) rk2 + real ( kind = 8 ) rm + real ( kind = 8 ) sj1 + real ( kind = 8 ) sj2 + real ( kind = 8 ) sm + real ( kind = 8 ) sp + real ( kind = 8 ) sp0 + real ( kind = 8 ) sq + real ( kind = 8 ) t0 + real ( kind = 8 ) w0 + real ( kind = 8 ) ws + real ( kind = 8 ) x + real ( kind = 8 ) y + complex ( kind = 8 ) z + complex ( kind = 8 ) z00 + complex ( kind = 8 ) z1 + complex ( kind = 8 ) zc0 + complex ( kind = 8 ) zc1 + complex ( kind = 8 ) zf0 + complex ( kind = 8 ) zf1 + complex ( kind = 8 ) zhf + complex ( kind = 8 ) zp + complex ( kind = 8 ) zp0 + complex ( kind = 8 ) zr + complex ( kind = 8 ) zr0 + complex ( kind = 8 ) zr1 + complex ( kind = 8 ) zw + + x = real ( z, kind = 8 ) + y = imag ( z ) + eps = 1.0D-15 + l0 = c == int ( c ) .and. c < 0.0D+00 + l1 = abs ( 1.0D+00 - x ) < eps .and. y == 0.0D+00 .and. & + c - a - b <= 0.0D+00 + l2 = abs ( z + 1.0D+00 ) < eps .and. & + abs ( c - a + b - 1.0D+00 ) < eps + l3 = a == int ( a ) .and. a < 0.0D+00 + l4 = b == int ( b ) .and. b < 0.0D+00 + l5 = c - a == int ( c - a ) .and. c - a <= 0.0D+00 + l6 = c - b == int ( c - b ) .and. c - b <= 0.0D+00 + aa = a + bb = b + a0 = abs ( z ) + if ( 0.95D+00 < a0 ) then + eps = 1.0D-08 + end if + pi = 3.141592653589793D+00 + el = 0.5772156649015329D+00 + + if ( l0 .or. l1 ) then + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'HYGFZ - Fatal error!' + write ( *, '(a)' ) ' The hypergeometric series is divergent.' + stop + end if + + if ( a0 == 0.0D+00 .or. a == 0.0D+00 .or. b == 0.0D+00 ) then + + zhf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + + else if ( z == 1.0D+00.and. 0.0D+00 < c - a - b ) then + + call gamma ( c, gc ) + call gamma ( c - a - b, gcab ) + call gamma ( c - a, gca ) + call gamma ( c - b, gcb ) + zhf = gc * gcab / ( gca * gcb ) + + else if ( l2 ) then + + g0 = sqrt ( pi ) * 2.0D+00 ** ( - a ) + call gamma ( c, g1 ) + call gamma ( 1.0D+00 + a / 2.0D+00 - b, g2 ) + call gamma ( 0.5D+00 + 0.5D+00 * a, g3 ) + zhf = g0 * g1 / ( g2 * g3 ) + + else if ( l3 .or. l4 ) then + + if ( l3 ) then + nm = int ( abs ( a ) ) + end if + + if ( l4 ) then + nm = int ( abs ( b ) ) + end if + + zhf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + zr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, nm + zr = zr * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & + / ( k * ( c + k - 1.0D+00 ) ) * z + zhf = zhf + zr + end do + + else if ( l5 .or. l6 ) then + + if ( l5 ) then + nm = int ( abs ( c - a ) ) + end if + + if ( l6 ) then + nm = int ( abs ( c - b ) ) + end if + + zhf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + zr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, nm + zr = zr * ( c - a + k - 1.0D+00 ) * ( c - b + k - 1.0D+00 ) & + / ( k * ( c + k - 1.0D+00 ) ) * z + zhf = zhf + zr + end do + zhf = ( 1.0D+00 - z ) ** ( c - a - b ) * zhf + + else if ( a0 <= 1.0D+00 ) then + + if ( x < 0.0D+00 ) then + + z1 = z / ( z - 1.0D+00 ) + if ( a < c .and. b < a .and. 0.0D+00 < b ) then + a = bb + b = aa + end if + zc0 = 1.0D+00 / ( ( 1.0D+00 - z ) ** a ) + zhf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + zr0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 500 + zr0 = zr0 * ( a + k - 1.0D+00 ) * ( c - b + k - 1.0D+00 ) & + / ( k * ( c + k - 1.0D+00 ) ) * z1 + zhf = zhf + zr0 + if ( abs ( zhf - zw ) < abs ( zhf ) * eps ) then + exit + end if + zw = zhf + end do + + zhf = zc0 * zhf + + else if ( 0.90D+00 <= a0 ) then + + gm = 0.0D+00 + mcab = int ( c - a - b + eps * sign ( 1.0D+00, c - a - b ) ) + + if ( abs ( c - a - b - mcab ) < eps ) then + + m = int ( c - a - b ) + call gamma ( a, ga ) + call gamma ( b, gb ) + call gamma ( c, gc ) + call gamma ( a + m, gam ) + call gamma ( b + m, gbm ) + call psi ( a, pa ) + call psi ( b, pb ) + if ( m /= 0 ) then + gm = 1.0D+00 + end if + do j = 1, abs ( m ) - 1 + gm = gm * j + end do + rm = 1.0D+00 + do j = 1, abs ( m ) + rm = rm * j + end do + zf0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + zr0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + zr1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + sp0 = 0.0D+00 + sp = 0.0D+00 + + if ( 0 <= m ) then + + zc0 = gm * gc / ( gam * gbm ) + zc1 = - gc * ( z - 1.0D+00 ) ** m / ( ga * gb * rm ) + do k = 1, m - 1 + zr0 = zr0 * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & + / ( k * ( k - m ) ) * ( 1.0D+00 - z ) + zf0 = zf0 + zr0 + end do + do k = 1, m + sp0 = sp0 + 1.0D+00 / ( a + k - 1.0D+00 ) & + + 1.0D+00 / ( b + k - 1.0D+00 ) - 1.0D+00 / k + end do + zf1 = pa + pb + sp0 + 2.0D+00 * el + log ( 1.0D+00 - z ) + do k = 1, 500 + sp = sp + ( 1.0D+00 - a ) & + / ( k * ( a + k - 1.0D+00 ) ) + ( 1.0D+00 - b ) & + / ( k * ( b + k - 1.0D+00 ) ) + sm = 0.0D+00 + do j = 1, m + sm = sm + ( 1.0D+00 - a ) / ( ( j + k ) & + * ( a + j + k - 1.0D+00 ) ) & + + 1.0D+00 / ( b + j + k - 1.0D+00 ) + end do + zp = pa + pb + 2.0D+00 * el + sp + sm + log ( 1.0D+00 - z ) + zr1 = zr1 * ( a + m + k - 1.0D+00 ) & + * ( b + m + k - 1.0D+00 ) / ( k * ( m + k ) ) & + * ( 1.0D+00 - z ) + zf1 = zf1 + zr1 * zp + if ( abs ( zf1 - zw ) < abs ( zf1 ) * eps ) then + exit + end if + zw = zf1 + end do + + zhf = zf0 * zc0 + zf1 * zc1 + + else if ( m < 0 ) then + + m = - m + zc0 = gm * gc / ( ga * gb * ( 1.0D+00 - z ) ** m ) + zc1 = - ( - 1.0D+00 ) ** m * gc / ( gam * gbm * rm ) + do k = 1, m - 1 + zr0 = zr0 * ( a - m + k - 1.0D+00 ) & + * ( b - m + k - 1.0D+00 ) / ( k * ( k - m ) ) & + * ( 1.0D+00 - z ) + zf0 = zf0 + zr0 + end do + + do k = 1, m + sp0 = sp0 + 1.0D+00 / k + end do + + zf1 = pa + pb - sp0 + 2.0D+00 * el + log ( 1.0D+00 - z ) + + do k = 1, 500 + sp = sp + ( 1.0D+00 - a ) / ( k * ( a + k - 1.0D+00 ) ) & + + ( 1.0D+00 - b ) / ( k * ( b + k - 1.0D+00 ) ) + sm = 0.0D+00 + do j = 1, m + sm = sm + 1.0D+00 / ( j + k ) + end do + zp = pa + pb + 2.0D+00 * el + sp - sm + log ( 1.0D+00 - z ) + zr1 = zr1 * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & + / ( k * ( m + k ) ) * ( 1.0D+00 - z ) + zf1 = zf1 + zr1 * zp + if ( abs ( zf1 - zw ) < abs ( zf1 ) * eps ) then + exit + end if + zw = zf1 + + end do + + zhf = zf0 * zc0 + zf1 * zc1 + + end if + + else + + call gamma ( a, ga ) + call gamma ( b, gb ) + call gamma ( c, gc ) + call gamma ( c - a, gca ) + call gamma ( c - b, gcb ) + call gamma ( c - a - b, gcab ) + call gamma ( a + b - c, gabc ) + zc0 = gc * gcab / ( gca * gcb ) + zc1 = gc * gabc / ( ga * gb ) * ( 1.0D+00 - z ) ** ( c - a - b ) + zhf = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + zr0 = zc0 + zr1 = zc1 + do k = 1, 500 + zr0 = zr0 * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & + / ( k * ( a + b - c + k ) ) * ( 1.0D+00 - z ) + zr1 = zr1 * ( c - a + k - 1.0D+00 ) & + * ( c - b + k - 1.0D+00 ) / ( k * ( c - a - b + k ) ) & + * ( 1.0D+00 - z ) + zhf = zhf + zr0 + zr1 + if ( abs ( zhf - zw ) < abs ( zhf ) * eps ) then + exit + end if + zw = zhf + end do + + zhf = zhf + zc0 + zc1 + + end if + + else + + z00 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + + if ( c - a < a .and. c - b < b ) then + z00 = ( 1.0D+00 - z ) ** ( c - a - b ) + a = c - a + b = c - b + end if + + zhf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + zr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + + do k = 1, 1500 + zr = zr * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & + / ( k * ( c + k - 1.0D+00 ) ) * z + zhf = zhf + zr + if ( abs ( zhf - zw ) <= abs ( zhf ) * eps ) then + exit + end if + zw = zhf + end do + + zhf = z00 * zhf + + end if + + else if ( 1.0D+00 < a0 ) then + + mab = int ( a - b + eps * sign ( 1.0D+00, a - b ) ) + + if ( abs ( a - b - mab ) < eps .and. a0 <= 1.1D+00 ) then + b = b + eps + end if + + if ( eps < abs ( a - b - mab ) ) then + + call gamma ( a, ga ) + call gamma ( b, gb ) + call gamma ( c, gc ) + call gamma ( a - b, gab ) + call gamma ( b - a, gba ) + call gamma ( c - a, gca ) + call gamma ( c - b, gcb ) + zc0 = gc * gba / ( gca * gb * ( - z ) ** a ) + zc1 = gc * gab / ( gcb * ga * ( - z ) ** b ) + zr0 = zc0 + zr1 = zc1 + zhf = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + + do k = 1, 500 + zr0 = zr0 * ( a + k - 1.0D+00 ) * ( a - c + k ) & + / ( ( a - b + k ) * k * z ) + zr1 = zr1 * ( b + k - 1.0D+00 ) * ( b - c + k ) & + / ( ( b - a + k ) * k * z ) + zhf = zhf + zr0 + zr1 + if ( abs ( ( zhf - zw ) / zhf ) <= eps ) then + exit + end if + zw = zhf + end do + + zhf = zhf + zc0 + zc1 + + else + + if ( a - b < 0.0D+00 ) then + a = bb + b = aa + end if + + ca = c - a + cb = c - b + nca = int ( ca + eps * sign ( 1.0D+00, ca ) ) + ncb = int ( cb + eps * sign ( 1.0D+00, cb ) ) + + if ( abs ( ca - nca ) < eps .or. abs ( cb - ncb ) < eps ) then + c = c + eps + end if + + call gamma ( a, ga ) + call gamma ( c, gc ) + call gamma ( c - b, gcb ) + call psi ( a, pa ) + call psi ( c - a, pca ) + call psi ( a - c, pac ) + mab = int ( a - b + eps ) + zc0 = gc / ( ga * ( - z ) ** b ) + call gamma ( a - b, gm ) + zf0 = gm / gcb * zc0 + zr = zc0 + do k = 1, mab - 1 + zr = zr * ( b + k - 1.0D+00 ) / ( k * z ) + t0 = a - b - k + call gamma ( t0, g0 ) + call gamma ( c - b - k, gcbk ) + zf0 = zf0 + zr * g0 / gcbk + end do + + if ( mab == 0 ) then + zf0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + end if + + zc1 = gc / ( ga * gcb * ( - z ) ** a ) + sp = -2.0D+00 * el - pa - pca + do j = 1, mab + sp = sp + 1.0D+00 / j + end do + zp0 = sp + log ( - z ) + sq = 1.0D+00 + do j = 1, mab + sq = sq * ( b + j - 1.0D+00 ) * ( b - c + j ) / j + end do + zf1 = ( sq * zp0 ) * zc1 + zr = zc1 + rk1 = 1.0D+00 + sj1 = 0.0D+00 + + do k = 1, 10000 + zr = zr / z + rk1 = rk1 * ( b + k - 1.0D+00 ) * ( b - c + k ) / ( k * k ) + rk2 = rk1 + do j = k + 1, k + mab + rk2 = rk2 * ( b + j - 1.0D+00 ) * ( b - c + j ) / j + end do + sj1 = sj1 + ( a - 1.0D+00 ) / ( k * ( a + k - 1.0D+00 ) ) & + + ( a - c - 1.0D+00 ) / ( k * ( a - c + k - 1.0D+00 ) ) + sj2 = sj1 + do j = k + 1, k + mab + sj2 = sj2 + 1.0D+00 / j + end do + zp = -2.0D+00 * el - pa - pac + sj2 - 1.0D+00 / ( k + a - c ) & + - pi / tan ( pi * ( k + a - c ) ) + log ( - z ) + zf1 = zf1 + rk2 * zr * zp + ws = abs ( zf1 ) + if ( abs ( ( ws - w0 ) / ws ) < eps ) then + exit + end if + w0 = ws + end do + + zhf = zf0 + zf1 + + end if + + end if + + a = aa + b = bb + if ( 150 < k ) then + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'HYGFZ - Warning!' + write ( *, '(a)' ) ' The solution returned may have low accuracy.' + end if + + return +end +subroutine ik01a ( x, bi0, di0, bi1, di1, bk0, dk0, bk1, dk1 ) + +!*****************************************************************************80 +! +!! IK01A compute Bessel function I0(x), I1(x), K0(x), and K1(x). +! +! Discussion: +! +! This procedure computes modified Bessel functions I0(x), I1(x), +! K0(x) and K1(x), and their derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 16 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) BI0, DI0, BI1, DI1, BK0, DK0, BK1, DK1, the +! values of I0(x), I0'(x), I1(x), I1'(x), K0(x), K0'(x), K1(x), K1'(x). +! + implicit none + + real ( kind = 8 ), save, dimension ( 12 ) :: a = (/ & + 0.125D+00, 7.03125D-02, & + 7.32421875D-02, 1.1215209960938D-01, & + 2.2710800170898D-01, 5.7250142097473D-01, & + 1.7277275025845D+00, 6.0740420012735D+00, & + 2.4380529699556D+01, 1.1001714026925D+02, & + 5.5133589612202D+02, 3.0380905109224D+03 /) + real ( kind = 8 ), save, dimension ( 8 ) :: a1 = (/ & + 0.125D+00, 0.2109375D+00, & + 1.0986328125D+00, 1.1775970458984D+01, & + 2.1461706161499D+02, 5.9511522710323D+03, & + 2.3347645606175D+05, 1.2312234987631D+07 /) + real ( kind = 8 ), save, dimension ( 12 ) :: b = (/ & + -0.375D+00, -1.171875D-01, & + -1.025390625D-01, -1.4419555664063D-01, & + -2.7757644653320D-01, -6.7659258842468D-01, & + -1.9935317337513D+00, -6.8839142681099D+00, & + -2.7248827311269D+01, -1.2159789187654D+02, & + -6.0384407670507D+02, -3.3022722944809D+03 /) + real ( kind = 8 ) bi0 + real ( kind = 8 ) bi1 + real ( kind = 8 ) bk0 + real ( kind = 8 ) bk1 + real ( kind = 8 ) ca + real ( kind = 8 ) cb + real ( kind = 8 ) ct + real ( kind = 8 ) di0 + real ( kind = 8 ) di1 + real ( kind = 8 ) dk0 + real ( kind = 8 ) dk1 + real ( kind = 8 ) el + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) w0 + real ( kind = 8 ) ww + real ( kind = 8 ) x + real ( kind = 8 ) x2 + real ( kind = 8 ) xr + real ( kind = 8 ) xr2 + + pi = 3.141592653589793D+00 + el = 0.5772156649015329D+00 + x2 = x * x + + if ( x == 0.0D+00 ) then + + bi0 = 1.0D+00 + bi1 = 0.0D+00 + bk0 = 1.0D+300 + bk1 = 1.0D+300 + di0 = 0.0D+00 + di1 = 0.5D+00 + dk0 = -1.0D+300 + dk1 = -1.0D+300 + return + + else if ( x <= 18.0D+00 ) then + + bi0 = 1.0D+00 + r = 1.0D+00 + do k = 1, 50 + r = 0.25D+00 * r * x2 / ( k * k ) + bi0 = bi0 + r + if ( abs ( r / bi0 ) < 1.0D-15 ) then + exit + end if + end do + + bi1 = 1.0D+00 + r = 1.0D+00 + do k = 1, 50 + r = 0.25D+00 * r * x2 / ( k * ( k + 1 ) ) + bi1 = bi1 + r + if ( abs ( r / bi1 ) < 1.0D-15 ) then + exit + end if + end do + + bi1 = 0.5D+00 * x * bi1 + + else + + if ( x < 35.0D+00 ) then + k0 = 12 + else if ( x < 50.0D+00 ) then + k0 = 9 + else + k0 = 7 + end if + + ca = exp ( x ) / sqrt ( 2.0D+00 * pi * x ) + bi0 = 1.0D+00 + xr = 1.0D+00 / x + do k = 1, k0 + bi0 = bi0 + a(k) * xr ** k + end do + bi0 = ca * bi0 + bi1 = 1.0D+00 + do k = 1, k0 + bi1 = bi1 + b(k) * xr ** k + end do + bi1 = ca * bi1 + + end if + + if ( x <= 9.0D+00 ) then + + ct = - ( log ( x / 2.0D+00 ) + el ) + bk0 = 0.0D+00 + w0 = 0.0D+00 + r = 1.0D+00 + do k = 1, 50 + w0 = w0 + 1.0D+00 / k + r = 0.25D+00 * r / ( k * k ) * x2 + bk0 = bk0 + r * ( w0 + ct ) + if ( abs ( ( bk0 - ww ) / bk0 ) < 1.0D-15 ) then + exit + end if + ww = bk0 + end do + + bk0 = bk0 + ct + + else + + cb = 0.5D+00 / x + xr2 = 1.0D+00 / x2 + bk0 = 1.0D+00 + do k = 1, 8 + bk0 = bk0 + a1(k) * xr2 ** k + end do + bk0 = cb * bk0 / bi0 + + end if + + bk1 = ( 1.0D+00 / x - bi1 * bk0 ) / bi0 + di0 = bi1 + di1 = bi0 - bi1 / x + dk0 = - bk1 + dk1 = - bk0 - bk1 / x + + return +end +subroutine ik01b ( x, bi0, di0, bi1, di1, bk0, dk0, bk1, dk1 ) + +!*****************************************************************************80 +! +!! IK01B: Bessel functions I0(x), I1(x), K0(x), and K1(x) and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 17 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) BI0, DI0, BI1, DI1, BK0, DK0, BK1, DK1, the +! values of I0(x), I0'(x), I1(x), I1'(x), K0(x), K0'(x), K1(x), K1'(x). +! + implicit none + + real ( kind = 8 ) bi0 + real ( kind = 8 ) bi1 + real ( kind = 8 ) bk0 + real ( kind = 8 ) bk1 + real ( kind = 8 ) di0 + real ( kind = 8 ) di1 + real ( kind = 8 ) dk0 + real ( kind = 8 ) dk1 + real ( kind = 8 ) t + real ( kind = 8 ) t2 + real ( kind = 8 ) x + + if ( x == 0.0D+00 ) then + + bi0 = 1.0D+00 + bi1 = 0.0D+00 + bk0 = 1.0D+300 + bk1 = 1.0D+300 + di0 = 0.0D+00 + di1 = 0.5D+00 + dk0 = -1.0D+300 + dk1 = -1.0D+300 + return + + else if ( x <= 3.75D+00 ) then + + t = x / 3.75D+00 + t2 = t * t + + bi0 = ((((( & + 0.0045813D+00 * t2 & + + 0.0360768D+00 ) * t2 & + + 0.2659732D+00 ) * t2 & + + 1.2067492D+00 ) * t2 & + + 3.0899424D+00 ) * t2 & + + 3.5156229D+00 ) * t2 & + + 1.0D+00 + + bi1 = x * (((((( & + 0.00032411D+00 * t2 & + + 0.00301532D+00 ) * t2 & + + 0.02658733D+00 ) * t2 & + + 0.15084934D+00 ) * t2 & + + 0.51498869D+00 ) * t2 & + + 0.87890594D+00 ) * t2 & + + 0.5D+00 ) + + else + + t = 3.75D+00 / x + + bi0 = (((((((( & + 0.00392377D+00 * t & + - 0.01647633D+00 ) * t & + + 0.02635537D+00 ) * t & + - 0.02057706D+00 ) * t & + + 0.916281D-02 ) * t & + - 0.157565D-02 ) * t & + + 0.225319D-02 ) * t & + + 0.01328592D+00 ) * t & + + 0.39894228D+00 ) * exp ( x ) / sqrt ( x ) + + bi1 = (((((((( & + - 0.420059D-02 * t & + + 0.01787654D+00 ) * t & + - 0.02895312D+00 ) * t & + + 0.02282967D+00 ) * t & + - 0.01031555D+00 ) * t & + + 0.163801D-02 ) * t & + - 0.00362018D+00 ) * t & + - 0.03988024D+00 ) * t & + + 0.39894228D+00 ) * exp ( x ) / sqrt ( x ) + + end if + + if ( x <= 2.0D+00 ) then + + t = x / 2.0D+00 + t2 = t * t + + bk0 = ((((( & + 0.0000074D+00 * t2 & + + 0.0001075D+00 ) * t2 & + + 0.00262698D+00 ) * t2 & + + 0.0348859D+00 ) * t2 & + + 0.23069756D+00 ) * t2 & + + 0.4227842D+00 ) * t2 & + - 0.57721566D+00 - bi0 * log ( t ) + + bk1 = (((((( & + - 0.00004686D+00 * t2 & + - 0.00110404D+00 ) * t2 & + - 0.01919402D+00 ) * t2 & + - 0.18156897D+00 ) * t2 & + - 0.67278579D+00 ) * t2 & + + 0.15443144D+00 ) * t2 & + + 1.0D+00 ) / x + bi1 * log ( t ) + + else + + t = 2.0D+00 / x + t2 = t * t + + bk0 = (((((( & + 0.00053208D+00 * t & + - 0.0025154D+00 ) * t & + + 0.00587872D+00 ) * t & + - 0.01062446D+00 ) * t & + + 0.02189568D+00 ) * t & + - 0.07832358D+00 ) * t & + + 1.25331414D+00 ) * exp ( - x ) / sqrt ( x ) + + bk1 = (((((( & + - 0.00068245D+00 * t & + + 0.00325614D+00 ) * t & + - 0.00780353D+00 ) * t & + + 0.01504268D+00 ) * t & + - 0.0365562D+00 ) * t & + + 0.23498619D+00 ) * t & + + 1.25331414D+00 ) * exp ( - x ) / sqrt ( x ) + + end if + + di0 = bi1 + di1 = bi0 - bi1 / x + dk0 = -bk1 + dk1 = -bk0 - bk1 / x + + return +end +subroutine ikna ( n, x, nm, bi, di, bk, dk ) + +!*****************************************************************************80 +! +!! IKNA compute Bessel function In(x) and Kn(x), and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 16 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of In(x) and Kn(x). +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, real ( kind = 8 ) BI(0:N), DI(0:N), BK(0:N), DK(0:N), +! the values of In(x), In'(x), Kn(x), Kn'(x). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) bi(0:n) + real ( kind = 8 ) bi0 + real ( kind = 8 ) bi1 + real ( kind = 8 ) bk(0:n) + real ( kind = 8 ) bk0 + real ( kind = 8 ) bk1 + real ( kind = 8 ) di(0:n) + real ( kind = 8 ) di0 + real ( kind = 8 ) di1 + real ( kind = 8 ) dk(0:n) + real ( kind = 8 ) dk0 + real ( kind = 8 ) dk1 + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) g + real ( kind = 8 ) g0 + real ( kind = 8 ) g1 + real ( kind = 8 ) h + real ( kind = 8 ) h0 + real ( kind = 8 ) h1 + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) s0 + real ( kind = 8 ) x + + nm = n + + if ( x <= 1.0D-100 ) then + do k = 0, n + bi(k) = 0.0D+00 + di(k) = 0.0D+00 + bk(k) = 1.0D+300 + dk(k) = -1.0D+300 + end do + bi(0) = 1.0D+00 + di(1) = 0.5D+00 + return + end if + + call ik01a ( x, bi0, di0, bi1, di1, bk0, dk0, bk1, dk1 ) + bi(0) = bi0 + bi(1) = bi1 + bk(0) = bk0 + bk(1) = bk1 + di(0) = di0 + di(1) = di1 + dk(0) = dk0 + dk(1) = dk1 + + if ( n <= 1 ) then + return + end if + + if ( 40.0D+00 < x .and. n < int ( 0.25D+00 * x ) ) then + + h0 = bi0 + h1 = bi1 + do k = 2, n + h = -2.0D+00 * ( k - 1.0D+00 ) / x * h1 + h0 + bi(k) = h + h0 = h1 + h1 = h + end do + + else + + m = msta1 ( x, 200 ) + + if ( m < n ) then + nm = m + else + m = msta2 ( x, n, 15 ) + end if + + f0 = 0.0D+00 + f1 = 1.0D-100 + do k = m, 0, -1 + f = 2.0D+00 * ( k + 1.0D+00 ) * f1 / x + f0 + if ( k <= nm ) then + bi(k) = f + end if + f0 = f1 + f1 = f + end do + s0 = bi0 / f + do k = 0, nm + bi(k) = s0 * bi(k) + end do + end if + + g0 = bk0 + g1 = bk1 + do k = 2, nm + g = 2.0D+00 * ( k - 1.0D+00 ) / x * g1 + g0 + bk(k) = g + g0 = g1 + g1 = g + end do + + do k = 2, nm + di(k) = bi(k-1) - k / x * bi(k) + dk(k) = - bk(k-1) - k / x * bk(k) + end do + + return +end +subroutine iknb ( n, x, nm, bi, di, bk, dk ) + +!*****************************************************************************80 +! +!! IKNB compute Bessel function In(x) and Kn(x). +! +! Discussion: +! +! Compute modified Bessel functions In(x) and Kn(x), +! and their derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 17 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of In(x) and Kn(x). +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, real ( kind = 8 ) BI(0:N), DI(0:N), BK(0:N), DK(0:N), +! the values of In(x), In'(x), Kn(x), Kn'(x). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) a0 + real ( kind = 8 ) bi(0:n) + real ( kind = 8 ) bk(0:n) + real ( kind = 8 ) bkl + real ( kind = 8 ) bs + real ( kind = 8 ) di(0:n) + real ( kind = 8 ) dk(0:n) + real ( kind = 8 ) el + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) g + real ( kind = 8 ) g0 + real ( kind = 8 ) g1 + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + integer ( kind = 4 ) l + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) s0 + real ( kind = 8 ) sk0 + real ( kind = 8 ) vt + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + el = 0.5772156649015329d0 + nm = n + + if ( x <= 1.0D-100 ) then + do k = 0, n + bi(k) = 0.0D+00 + di(k) = 0.0D+00 + bk(k) = 1.0D+300 + dk(k) = -1.0D+300 + end do + bi(0) = 1.0D+00 + di(1) = 0.5D+00 + return + end if + + if ( n == 0 ) then + nm = 1 + end if + + m = msta1 ( x, 200 ) + if ( m < nm ) then + nm = m + else + m = msta2 ( x, nm, 15 ) + end if + + bs = 0.0D+00 + sk0 = 0.0D+00 + f0 = 0.0D+00 + f1 = 1.0D-100 + do k = m, 0, -1 + f = 2.0D+00 * ( k + 1.0D+00 ) / x * f1 + f0 + if ( k <= nm ) then + bi(k) = f + end if + if ( k /= 0 .and. k == 2 * int ( k / 2 ) ) then + sk0 = sk0 + 4.0D+00 * f / k + end if + bs = bs + 2.0D+00 * f + f0 = f1 + f1 = f + end do + + s0 = exp ( x ) / ( bs - f ) + do k = 0, nm + bi(k) = s0 * bi(k) + end do + + if ( x <= 8.0D+00 ) then + bk(0) = - ( log ( 0.5D+00 * x ) + el ) * bi(0) + s0 * sk0 + bk(1) = ( 1.0D+00 / x - bi(1) * bk(0) ) / bi(0) + else + a0 = sqrt ( pi / ( 2.0D+00 * x ) ) * exp ( - x ) + + if ( x < 25.0D+00 ) then + k0 = 16 + else if ( x < 80.0D+00 ) then + k0 = 10 + else if ( x < 200.0D+00 ) then + k0 = 8 + else + k0 = 6 + end if + + do l = 0, 1 + bkl = 1.0D+00 + vt = 4.0D+00 * l + r = 1.0D+00 + do k = 1, k0 + r = 0.125D+00 * r * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * x ) + bkl = bkl + r + end do + bk(l) = a0 * bkl + end do + end if + + g0 = bk(0) + g1 = bk(1) + do k = 2, nm + g = 2.0D+00 * ( k - 1.0D+00 ) / x * g1 + g0 + bk(k) = g + g0 = g1 + g1 = g + end do + + di(0) = bi(1) + dk(0) = -bk(1) + do k = 1, nm + di(k) = bi(k-1) - k / x * bi(k) + dk(k) = -bk(k-1) - k / x * bk(k) + end do + + return +end +subroutine ikv ( v, x, vm, bi, di, bk, dk ) + +!*****************************************************************************80 +! +!! IKV compute modified Bessel function Iv(x) and Kv(x) and their derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 17 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order of Iv(x) and Kv(x). +! V = N + V0. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) VM, the highest order computed. +! +! Output, real ( kind = 8 ) BI(0:N), DI(0:N), BK(0:N), DK(0:N), the +! values of In+v0(x), In+v0'(x), Kn+v0(x), Kn+v0'(x). +! + implicit none + + real ( kind = 8 ) a1 + real ( kind = 8 ) a2 + real ( kind = 8 ) bi(0:*) + real ( kind = 8 ) bi0 + real ( kind = 8 ) bk(0:*) + real ( kind = 8 ) bk0 + real ( kind = 8 ) bk1 + real ( kind = 8 ) bk2 + real ( kind = 8 ) ca + real ( kind = 8 ) cb + real ( kind = 8 ) cs + real ( kind = 8 ) ct + real ( kind = 8 ) di(0:*) + real ( kind = 8 ) dk(0:*) + real ( kind = 8 ) f + real ( kind = 8 ) f1 + real ( kind = 8 ) f2 + real ( kind = 8 ) gan + real ( kind = 8 ) gap + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) n + real ( kind = 8 ) pi + real ( kind = 8 ) piv + real ( kind = 8 ) r + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) sum + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) v0n + real ( kind = 8 ) v0p + real ( kind = 8 ) vm + real ( kind = 8 ) vt + real ( kind = 8 ) w0 + real ( kind = 8 ) wa + real ( kind = 8 ) ww + real ( kind = 8 ) x + real ( kind = 8 ) x2 + + pi = 3.141592653589793D+00 + x2 = x * x + n = int ( v ) + v0 = v - n + if ( n == 0 ) then + n = 1 + end if + + if ( x < 1.0D-100 ) then + + do k = 0, n + bi(k) = 0.0D+00 + di(k) = 0.0D+00 + bk(k) = -1.0D+300 + dk(k) = 1.0D+300 + end do + + if ( v == 0.0D+00 ) then + bi(0) = 1.0D+00 + di(1) = 0.5D+00 + end if + + vm = v + return + + end if + + piv = pi * v0 + vt = 4.0D+00 * v0 * v0 + + if ( v0 == 0.0D+00 ) then + a1 = 1.0D+00 + else + v0p = 1.0D+00 + v0 + call gamma ( v0p, gap ) + a1 = ( 0.5D+00 * x ) ** v0 / gap + end if + + if ( x < 35.0D+00 ) then + k0 = 14 + else if ( x < 50.0D+00 ) then + k0 = 10 + else + k0 = 8 + end if + + if ( x <= 18.0D+00 ) then + + bi0 = 1.0D+00 + r = 1.0D+00 + do k = 1, 30 + r = 0.25D+00 * r * x2 / ( k * ( k + v0 ) ) + bi0 = bi0 + r + if ( abs ( r / bi0 ) < 1.0D-15 ) then + exit + end if + end do + + bi0 = bi0 * a1 + + else + + ca = exp ( x ) / sqrt ( 2.0D+00 * pi * x ) + sum = 1.0D+00 + r = 1.0D+00 + do k = 1, k0 + r = -0.125D+00 * r * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * x ) + sum = sum + r + end do + bi0 = ca * sum + + end if + + m = msta1 ( x, 200 ) + + if ( m < n ) then + n = m + else + m = msta2 ( x, n, 15 ) + end if + + f2 = 0.0D+00 + f1 = 1.0D-100 + do k = m, 0, -1 + f = 2.0D+00 * ( v0 + k + 1.0D+00 ) / x * f1 + f2 + if ( k <= n ) then + bi(k) = f + end if + f2 = f1 + f1 = f + end do + + cs = bi0 / f + do k = 0, n + bi(k) = cs * bi(k) + end do + + di(0) = v0 / x * bi(0) + bi(1) + do k = 1, n + di(k) = - ( k + v0 ) / x * bi(k) + bi(k-1) + end do + + if ( x <= 9.0D+00 ) then + + if ( v0 == 0.0D+00 ) then + + ct = - log ( 0.5D+00 * x ) - 0.5772156649015329D+00 + cs = 0.0D+00 + w0 = 0.0D+00 + r = 1.0D+00 + do k = 1, 50 + w0 = w0 + 1.0D+00 / k + r = 0.25D+00 * r / ( k * k ) * x2 + cs = cs + r * ( w0 + ct ) + wa = abs ( cs ) + if ( abs ( ( wa - ww ) / wa ) < 1.0D-15 ) then + exit + end if + ww = wa + end do + + bk0 = ct + cs + + else + + v0n = 1.0D+00 - v0 + call gamma ( v0n, gan ) + a2 = 1.0D+00 / ( gan * ( 0.5D+00 * x ) ** v0 ) + a1 = ( 0.5D+00 * x ) ** v0 / gap + sum = a2 - a1 + r1 = 1.0D+00 + r2 = 1.0D+00 + do k = 1, 120 + r1 = 0.25D+00 * r1 * x2 / ( k * ( k - v0 ) ) + r2 = 0.25D+00 * r2 * x2 / ( k * ( k + v0 ) ) + sum = sum + a2 * r1 - a1 * r2 + wa = abs ( sum ) + if ( abs ( ( wa - ww ) / wa ) < 1.0D-15 ) then + exit + end if + ww = wa + end do + + bk0 = 0.5D+00 * pi * sum / sin ( piv ) + + end if + + else + + cb = exp ( - x ) * sqrt ( 0.5D+00 * pi / x ) + sum = 1.0D+00 + r = 1.0D+00 + do k = 1, k0 + r = 0.125D+00 * r * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * x ) + sum = sum + r + end do + bk0 = cb * sum + + end if + + bk1 = ( 1.0D+00 / x - bi(1) * bk0 ) / bi(0) + bk(0) = bk0 + bk(1) = bk1 + do k = 2, n + bk2 = 2.0D+00 * ( v0 + k - 1.0D+00 ) / x * bk1 + bk0 + bk(k) = bk2 + bk0 = bk1 + bk1 = bk2 + end do + + dk(0) = v0 / x * bk(0) - bk(1) + do k = 1, n + dk(k) = - ( k + v0 ) / x * bk(k) - bk(k-1) + end do + + vm = n + v0 + + return +end +subroutine incob ( a, b, x, bix ) + +!*****************************************************************************80 +! +!! INCOB computes the incomplete beta function Ix(a,b). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 22 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) A, B, parameters. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) BIX, the function value. +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) b + real ( kind = 8 ) bix + real ( kind = 8 ) bt + real ( kind = 8 ) dk(51) + real ( kind = 8 ) fk(51) + integer ( kind = 4 ) k + real ( kind = 8 ) s0 + real ( kind = 8 ) t1 + real ( kind = 8 ) t2 + real ( kind = 8 ) ta + real ( kind = 8 ) tb + real ( kind = 8 ) x + + s0 = ( a + 1.0D+00 ) / ( a + b + 2.0D+00 ) + call beta ( a, b, bt ) + + if ( x <= s0 ) then + + do k = 1, 20 + dk(2*k) = k * ( b - k ) * x / & + ( a + 2.0D+00 * k - 1.0D+00 ) / ( a + 2.0D+00 * k ) + end do + + do k = 0, 20 + dk(2*k+1) = - ( a + k ) * ( a + b + k ) * x & + / ( a + 2.0D+00 * k ) / ( a + 2.0D+00 * k + 1.0D+00 ) + end do + + t1 = 0.0D+00 + do k = 20, 1, -1 + t1 = dk(k) / ( 1.0D+00 + t1 ) + end do + ta = 1.0D+00 / ( 1.0D+00 + t1 ) + bix = x ** a * ( 1.0D+00 - x ) ** b / ( a * bt ) * ta + + else + + do k = 1, 20 + fk(2*k) = k * ( a - k ) * ( 1.0D+00 - x ) & + / ( b + 2.0D+00 * k - 1.0D+00 ) / ( b + 2.0D+00 * k ) + end do + + do k = 0,20 + fk(2*k+1) = - ( b + k ) * ( a + b + k ) * ( 1.0D+00 - x ) & + / ( b + 2.0D+00 * k ) / ( b + 2.0D+00 * k + 1.0D+00 ) + end do + + t2 = 0.0D+00 + do k = 20, 1, -1 + t2 = fk(k) / ( 1.0D+00 + t2 ) + end do + tb = 1.0D+00 / ( 1.0D+00 + t2 ) + bix = 1.0D+00 - x ** a * ( 1.0D+00 - x ) ** b / ( b * bt ) * tb + + end if + + return +end +subroutine incog ( a, x, gin, gim, gip ) + +!*****************************************************************************80 +! +!! INCOG computes the incomplete gamma function r(a,x), ,(a,x), P(a,x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 22 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) A, the parameter. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) GIN, GIM, GIP, the values of +! r(a,x), â(a,x), P(a,x). +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) ga + real ( kind = 8 ) gim + real ( kind = 8 ) gin + real ( kind = 8 ) gip + integer ( kind = 4 ) k + real ( kind = 8 ) r + real ( kind = 8 ) s + real ( kind = 8 ) t0 + real ( kind = 8 ) x + real ( kind = 8 ) xam + + xam = - x + a * log ( x ) + + if ( 700.0D+00 < xam .or. 170.0D+00 < a ) then + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'INCOG - Fatal error!' + write ( *, '(a)' ) ' A and/or X is too large!' + stop + end if + + if ( x == 0.0D+00 ) then + + gin = 0.0D+00 + call gamma ( a, ga ) + gim = ga + gip = 0.0D+00 + + else if ( x <= 1.0D+00 + a ) then + + s = 1.0D+00 / a + r = s + do k = 1, 60 + r = r * x / ( a + k ) + s = s + r + if ( abs ( r / s ) < 1.0D-15 ) then + exit + end if + end do + + gin = exp ( xam ) * s + call gamma ( a, ga ) + gip = gin / ga + gim = ga - gin + + else if ( 1.0D+00 + a < x ) then + + t0 = 0.0D+00 + do k = 60, 1, -1 + t0 = ( k - a ) / ( 1.0D+00 + k / ( x + t0 ) ) + end do + gim = exp ( xam ) / ( x + t0 ) + call gamma ( a, ga ) + gin = ga - gim + gip = 1.0D+00 - gim / ga + + end if + + return +end +subroutine itairy ( x, apt, bpt, ant, bnt ) + +!****************************************************************************80 +! +!! ITAIRY computes the integrals of Airy functions. +! +! Discussion: +! +! Compute the integrals of Airy functions with respect to t, +! from 0 and x. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 19 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the upper limit of the integral. +! +! Output, real ( kind = 8 ) APT, BPT, ANT, BNT, the integrals, from 0 to x, +! of Ai(t), Bi(t), Ai(-t), and Bi(-t). +! + implicit none + + real ( kind = 8 ), save, dimension ( 16 ) :: a = (/ & + 0.569444444444444D+00, 0.891300154320988D+00, & + 0.226624344493027D+01, 0.798950124766861D+01, & + 0.360688546785343D+02, 0.198670292131169D+03, & + 0.129223456582211D+04, 0.969483869669600D+04, & + 0.824184704952483D+05, 0.783031092490225D+06, & + 0.822210493622814D+07, 0.945557399360556D+08, & + 0.118195595640730D+10, 0.159564653040121D+11, & + 0.231369166433050D+12, 0.358622522796969D+13 /) + real ( kind = 8 ) ant + real ( kind = 8 ) apt + real ( kind = 8 ) bnt + real ( kind = 8 ) bpt + real ( kind = 8 ) c1 + real ( kind = 8 ) c2 + real ( kind = 8 ) eps + real ( kind = 8 ) fx + real ( kind = 8 ) gx + integer ( kind = 4 ) k + integer ( kind = 4 ) l + real ( kind = 8 ) pi + real ( kind = 8 ) q0 + real ( kind = 8 ) q1 + real ( kind = 8 ) q2 + real ( kind = 8 ) r + real ( kind = 8 ) sr3 + real ( kind = 8 ) su1 + real ( kind = 8 ) su2 + real ( kind = 8 ) su3 + real ( kind = 8 ) su4 + real ( kind = 8 ) su5 + real ( kind = 8 ) su6 + real ( kind = 8 ) x + real ( kind = 8 ) xe + real ( kind = 8 ) xp6 + real ( kind = 8 ) xr1 + real ( kind = 8 ) xr2 + + eps = 1.0D-15 + pi = 3.141592653589793D+00 + c1 = 0.355028053887817D+00 + c2 = 0.258819403792807D+00 + sr3 = 1.732050807568877D+00 + + if ( x == 0.0D+00 ) then + + apt = 0.0D+00 + bpt = 0.0D+00 + ant = 0.0D+00 + bnt = 0.0D+00 + + else + + if ( abs ( x ) <= 9.25D+00 ) then + + do l = 0, 1 + + x = ( -1.0D+00 ) ** l * x + fx = x + r = x + + do k = 1, 40 + r = r * ( 3.0D+00 * k - 2.0D+00 ) & + / ( 3.0D+00 * k + 1.0D+00 ) * x / ( 3.0D+00 * k ) & + * x / ( 3.0D+00 * k - 1.0D+00 ) * x + fx = fx + r + if ( abs ( r ) < abs ( fx ) * eps ) then + exit + end if + end do + + gx = 0.5D+00 * x * x + r = gx + + do k = 1, 40 + r = r * ( 3.0D+00 * k - 1.0D+00 ) & + / ( 3.0D+00 * k + 2.0D+00 ) * x / ( 3.0D+00 * k ) * x & + / ( 3.0D+00 * k + 1.0D+00 ) * x + gx = gx + r + if ( abs ( r ) < abs ( gx ) * eps ) then + exit + end if + end do + + ant = c1 * fx - c2 * gx + bnt = sr3 * ( c1 * fx + c2 * gx ) + + if ( l == 0 ) then + apt = ant + bpt = bnt + else + ant = -ant + bnt = -bnt + x = -x + end if + + end do + + else + + q2 = 1.414213562373095D+00 + q0 = 0.3333333333333333D+00 + q1 = 0.6666666666666667D+00 + xe = x * sqrt ( x ) / 1.5D+00 + xp6 = 1.0D+00 / sqrt ( 6.0D+00 * pi * xe ) + su1 = 1.0D+00 + r = 1.0D+00 + xr1 = 1.0D+00 / xe + do k = 1, 16 + r = - r * xr1 + su1 = su1 + a(k) * r + end do + su2 = 1.0D+00 + r = 1.0D+00 + do k = 1, 16 + r = r * xr1 + su2 = su2 + a(k) * r + end do + + apt = q0 - exp ( - xe ) * xp6 * su1 + bpt = 2.0D+00 * exp ( xe ) * xp6 * su2 + su3 = 1.0D+00 + r = 1.0D+00 + xr2 = 1.0D+00 / ( xe * xe ) + do k = 1, 8 + r = - r * xr2 + su3 = su3 + a(2*k) * r + end do + su4 = a(1) * xr1 + r = xr1 + do k = 1, 7 + r = -r * xr2 + su4 = su4 + a(2*k+1) * r + end do + su5 = su3 + su4 + su6 = su3 - su4 + ant = q1 - q2 * xp6 * ( su5 * cos ( xe ) - su6 * sin ( xe ) ) + bnt = q2 * xp6 * ( su5 * sin ( xe ) + su6 * cos ( xe ) ) + + end if + + end if + + return +end +subroutine itika ( x, ti, tk ) + +!*****************************************************************************80 +! +!! ITIKA computes the integral of the modified Bessel functions I0(t) and K0(t). +! +! Discussion: +! +! This procedure integrates modified Bessel functions I0(t) and +! K0(t) with respect to t from 0 to x. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 18 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the upper limit of the integral. +! +! Output, real ( kind = 8 ) TI, TK, the integrals of I0(t) and K0(t) +! from 0 to X. +! + implicit none + + real ( kind = 8 ), save, dimension ( 10 ) :: a = (/ & + 0.625D+00, 1.0078125D+00, & + 2.5927734375D+00, 9.1868591308594D+00, & + 4.1567974090576D+01, 2.2919635891914D+02, & + 1.491504060477D+03, 1.1192354495579D+04, & + 9.515939374212D+04, 9.0412425769041D+05 /) + real ( kind = 8 ) b1 + real ( kind = 8 ) b2 + real ( kind = 8 ) e0 + real ( kind = 8 ) el + integer ( kind = 4 ) k + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) rc1 + real ( kind = 8 ) rc2 + real ( kind = 8 ) rs + real ( kind = 8 ) ti + real ( kind = 8 ) tk + real ( kind = 8 ) tw + real ( kind = 8 ) x + real ( kind = 8 ) x2 + + pi = 3.141592653589793D+00 + el = 0.5772156649015329D+00 + + if ( x == 0.0D+00 ) then + + ti = 0.0D+00 + tk = 0.0D+00 + return + + else if ( x < 20.0D+00 ) then + + x2 = x * x + ti = 1.0D+00 + r = 1.0D+00 + do k = 1, 50 + r = 0.25D+00 * r * ( 2 * k - 1.0D+00 ) / ( 2 * k + 1.0D+00 ) & + / ( k * k ) * x2 + ti = ti + r + if ( abs ( r / ti ) < 1.0D-12 ) then + exit + end if + end do + + ti = ti * x + + else + + ti = 1.0D+00 + r = 1.0D+00 + do k = 1, 10 + r = r / x + ti = ti + a(k) * r + end do + rc1 = 1.0D+00 / sqrt ( 2.0D+00 * pi * x ) + ti = rc1 * exp ( x ) * ti + + end if + + if ( x < 12.0D+00 ) then + + e0 = el + log ( x / 2.0D+00 ) + b1 = 1.0D+00 - e0 + b2 = 0.0D+00 + rs = 0.0D+00 + r = 1.0D+00 + do k = 1, 50 + r = 0.25D+00 * r * ( 2 * k - 1.0D+00 ) & + / ( 2 * k + 1.0D+00 ) / ( k * k ) * x2 + b1 = b1 + r * ( 1.0D+00 / ( 2 * k + 1 ) - e0 ) + rs = rs + 1.0D+00 / k + b2 = b2 + r * rs + tk = b1 + b2 + if ( abs ( ( tk - tw ) / tk ) < 1.0D-12 ) then + exit + end if + tw = tk + end do + + tk = tk * x + + else + + tk = 1.0D+00 + r = 1.0D+00 + do k = 1, 10 + r = -r / x + tk = tk + a(k) * r + end do + rc2 = sqrt ( pi / ( 2.0D+00 * x ) ) + tk = pi / 2.0D+00 - rc2 * tk * exp ( - x ) + + end if + + return +end +subroutine itikb ( x, ti, tk ) + +!*****************************************************************************80 +! +!! ITIKB computes the integral of the Bessel functions I0(t) and K0(t). +! +! Discussion: +! +! This procedure integrates Bessel functions I0(t) and K0(t) +! with respect to t from 0 to x. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 24 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the upper limit of the integral. +! +! Output, real ( kind = 8 ) TI, TK, the integral of I0(t) and K0(t) +! from 0 to X. +! + implicit none + + real ( kind = 8 ) pi + real ( kind = 8 ) t + real ( kind = 8 ) t1 + real ( kind = 8 ) ti + real ( kind = 8 ) tk + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + + if ( x == 0.0D+00 ) then + + ti = 0.0D+00 + + else if ( x < 5.0D+00 ) then + + t1 = x / 5.0D+00 + t = t1 * t1 + ti = (((((((( & + 0.59434D-03 * t & + + 0.4500642D-02 ) * t & + + 0.044686921D+00 ) * t & + + 0.300704878D+00 ) * t & + + 1.471860153D+00 ) * t & + + 4.844024624D+00 ) * t & + + 9.765629849D+00 ) * t & + +10.416666367D+00 ) * t & + + 5.0D+00 ) * t1 + + else if ( 5.0D+00 <= x .and. x <= 8.0D+00 ) then + + t = 5.0D+00 / x + ti = ((( & + - 0.015166D+00 * t & + - 0.0202292D+00 ) * t & + + 0.1294122D+00 ) * t & + - 0.0302912D+00 ) * t & + + 0.4161224D+00 + ti = ti * exp ( x ) / sqrt ( x ) + + else + + t = 8.0D+00 / x + ti = ((((( & + - 0.0073995D+00 * t & + + 0.017744D+00 ) * t & + - 0.0114858D+00 ) * t & + + 0.55956D-02 ) * t & + + 0.59191D-02 ) * t & + + 0.0311734D+00 ) * t & + + 0.3989423D+00 + ti = ti * exp ( x ) / sqrt ( x ) + + end if + + if ( x == 0.0D+00 ) then + + tk = 0.0D+00 + + else if ( x <= 2.0D+00 ) then + + t1 = x / 2.0D+00 + t = t1 * t1 + tk = (((((( & + 0.116D-05 * t & + + 0.2069D-04 ) * t & + + 0.62664D-03 ) * t & + + 0.01110118D+00 ) * t & + + 0.11227902D+00 ) * t & + + 0.50407836D+00 ) * t & + + 0.84556868D+00 ) * t1 + tk = tk - log ( x / 2.0D+00 ) * ti + + else if ( 2.0D+00 < x .and. x <= 4.0D+00 ) then + + t = 2.0D+00 / x + tk = ((( & + 0.0160395D+00 * t & + - 0.0781715D+00 ) * t & + + 0.185984D+00 ) * t & + - 0.3584641D+00 ) * t & + + 1.2494934D+00 + tk = pi / 2.0D+00 - tk * exp ( - x ) / sqrt ( x ) + + else if ( 4.0D+00 < x .and. x <= 7.0D+00 ) then + + t = 4.0D+00 / x + tk = ((((( & + 0.37128D-02 * t & + - 0.0158449D+00 ) * t & + + 0.0320504D+00 ) * t & + - 0.0481455D+00 ) * t & + + 0.0787284D+00 ) * t & + - 0.1958273D+00 ) * t & + + 1.2533141D+00 + tk = pi / 2.0D+00 - tk * exp ( - x ) / sqrt ( x ) + + else + + t = 7.0D+00 / x + tk = ((((( & + 0.33934D-03 * t & + - 0.163271D-02 ) * t & + + 0.417454D-02 ) * t & + - 0.933944D-02 ) * t & + + 0.02576646D+00 ) * t & + - 0.11190289D+00 ) * t & + + 1.25331414D+00 + tk = pi / 2.0D+00 - tk * exp ( - x ) / sqrt ( x ) + + end if + + return +end +subroutine itjya ( x, tj, ty ) + +!*****************************************************************************80 +! +!! ITJYA computes integrals of Bessel functions J0(t) and Y0(t). +! +! Discussion: +! +! This procedure integrates Bessel functions J0(t) and Y0(t) with +! respect to t from 0 to x. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 25 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the upper limit of the integral. +! +! Output, real ( kind = 8 ) TJ, TY, the integrals of J0(t) and Y0(t) +! from 0 to x. +! + implicit none + + real ( kind = 8 ) a(18) + real ( kind = 8 ) a0 + real ( kind = 8 ) a1 + real ( kind = 8 ) af + real ( kind = 8 ) bf + real ( kind = 8 ) bg + real ( kind = 8 ) el + real ( kind = 8 ) eps + integer ( kind = 4 ) k + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) r2 + real ( kind = 8 ) rc + real ( kind = 8 ) rs + real ( kind = 8 ) tj + real ( kind = 8 ) ty + real ( kind = 8 ) ty1 + real ( kind = 8 ) ty2 + real ( kind = 8 ) x + real ( kind = 8 ) x2 + real ( kind = 8 ) xp + + pi = 3.141592653589793D+00 + el = 0.5772156649015329D+00 + eps = 1.0D-12 + + if ( x == 0.0D+00 ) then + + tj = 0.0D+00 + ty = 0.0D+00 + + else if ( x <= 20.0D+00 ) then + + x2 = x * x + tj = x + r = x + do k = 1, 60 + r = -0.25D+00 * r * ( 2 * k - 1.0D+00 ) / ( 2 * k + 1.0D+00 ) & + / ( k * k ) * x2 + tj = tj + r + if ( abs ( r ) < abs ( tj ) * eps ) then + exit + end if + end do + + ty1 = ( el + log ( x / 2.0D+00 ) ) * tj + rs = 0.0D+00 + ty2 = 1.0D+00 + r = 1.0D+00 + + do k = 1, 60 + r = -0.25D+00 * r * ( 2 * k - 1.0D+00 ) / ( 2 * k + 1.0D+00 ) & + / ( k * k ) * x2 + rs = rs + 1.0D+00 / k + r2 = r * ( rs + 1.0D+00 / ( 2.0D+00 * k + 1.0D+00 ) ) + ty2 = ty2 + r2 + if ( abs ( r2 ) < abs ( ty2 ) * eps ) then + exit + end if + end do + + ty = ( ty1 - x * ty2 ) * 2.0D+00 / pi + + else + + a0 = 1.0D+00 + a1 = 5.0D+00 / 8.0D+00 + a(1) = a1 + + do k = 1, 16 + af = ( ( 1.5D+00 * ( k + 0.5D+00 ) * ( k + 5.0D+00 / 6.0D+00 ) & + * a1 - 0.5D+00 * ( k + 0.5D+00 ) * ( k + 0.5D+00 ) & + * ( k - 0.5D+00 ) * a0 ) ) / ( k + 1.0D+00 ) + a(k+1) = af + a0 = a1 + a1 = af + end do + + bf = 1.0D+00 + r = 1.0D+00 + do k = 1, 8 + r = -r / ( x * x ) + bf = bf + a(2*k) * r + end do + bg = a(1) / x + r = 1.0D+00 / x + do k = 1, 8 + r = -r / ( x * x ) + bg = bg + a(2*k+1) * r + end do + xp = x + 0.25D+00 * pi + rc = sqrt ( 2.0D+00 / ( pi * x ) ) + tj = 1.0D+00 - rc * ( bf * cos ( xp ) + bg * sin ( xp ) ) + ty = rc * ( bg * cos ( xp ) - bf * sin ( xp ) ) + + end if + + return +end +subroutine itjyb ( x, tj, ty ) + +!*****************************************************************************80 +! +!! ITJYB computes integrals of Bessel functions J0(t) and Y0(t). +! +! Discussion: +! +! This procedure integrates Bessel functions J0(t) and Y0(t) +! with respect to t from 0 to x. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 25 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the upper limit of the integral. +! +! Output, real ( kind = 8 ) TJ, TY, the integrals of J0(t) and Y0(t) +! from 0 to x. +! + implicit none + + real ( kind = 8 ) f0 + real ( kind = 8 ) g0 + real ( kind = 8 ) pi + real ( kind = 8 ) t + real ( kind = 8 ) tj + real ( kind = 8 ) ty + real ( kind = 8 ) x + real ( kind = 8 ) x1 + real ( kind = 8 ) xt + + pi = 3.141592653589793D+00 + + if ( x == 0.0D+00 ) then + + tj = 0.0D+00 + ty = 0.0D+00 + + else if ( x <= 4.0D+00 ) then + + x1 = x / 4.0D+00 + t = x1 * x1 + + tj = ((((((( & + - 0.133718D-03 * t & + + 0.2362211D-02 ) * t & + - 0.025791036D+00 ) * t & + + 0.197492634D+00 ) * t & + - 1.015860606D+00 ) * t & + + 3.199997842D+00 ) * t & + - 5.333333161D+00 ) * t & + + 4.0D+00 ) * x1 + + ty = (((((((( & + 0.13351D-04 * t & + - 0.235002D-03 ) * t & + + 0.3034322d-02 ) * t & + - 0.029600855D+00 ) * t & + + 0.203380298D+00 ) * t & + - 0.904755062D+00 ) * t & + + 2.287317974D+00 ) * t & + - 2.567250468D+00 ) * t & + + 1.076611469D+00 ) * x1 + + ty = 2.0D+00 / pi * log ( x / 2.0D+00 ) * tj - ty + + else if ( x <= 8.0D+00 ) then + + xt = x - 0.25D+00 * pi + t = 16.0D+00 / ( x * x ) + + f0 = (((((( & + 0.1496119D-02 * t & + - 0.739083D-02 ) * t & + + 0.016236617D+00 ) * t & + - 0.022007499D+00 ) * t & + + 0.023644978D+00 ) * t & + - 0.031280848D+00 ) * t & + + 0.124611058D+00 ) * 4.0D+00 / x + + g0 = ((((( & + 0.1076103D-02 * t & + - 0.5434851D-02 ) * t & + + 0.01242264D+00 ) * t & + - 0.018255209D+00 ) * t & + + 0.023664841D+00 ) * t & + - 0.049635633D+00 ) * t & + + 0.79784879D+00 + + tj = 1.0D+00 - ( f0 * cos ( xt ) - g0 * sin ( xt ) ) / sqrt ( x ) + + ty = - ( f0 * sin ( xt ) + g0 * cos ( xt ) ) / sqrt ( x ) + + else + + t = 64.0D+00 / ( x * x ) + xt = x-0.25D+00 * pi + + f0 = ((((((( & + - 0.268482D-04 * t & + + 0.1270039D-03 ) * t & + - 0.2755037D-03 ) * t & + + 0.3992825D-03 ) * t & + - 0.5366169D-03 ) * t & + + 0.10089872D-02 ) * t & + - 0.40403539D-02 ) * t & + + 0.0623347304D+00 ) * 8.0D+00 / x + + g0 = (((((( & + - 0.226238D-04 * t & + + 0.1107299D-03 ) * t & + - 0.2543955D-03 ) * t & + + 0.4100676D-03 ) * t & + - 0.6740148D-03 ) * t & + + 0.17870944D-02 ) * t & + - 0.01256424405D+00 ) * t & + + 0.79788456D+00 + + tj = 1.0D+00 - ( f0 * cos ( xt ) - g0 * sin ( xt ) ) / sqrt ( x ) + + ty = - ( f0 * sin ( xt ) + g0 * cos ( xt ) ) / sqrt ( x ) + + end if + + return +end +subroutine itsh0 ( x, th0 ) + +!*****************************************************************************80 +! +!! ITSH0 integrates the Struve function H0(t) from 0 to x. +! +! Discussion: +! +! This procedure evaluates the integral of Struve function +! H0(t) with respect to t from 0 and x. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 25 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the upper limit of the integral. +! +! Output, real ( kind = 8 ) TH0, the integral of H0(t) from 0 to x. +! + implicit none + + real ( kind = 8 ) a(25) + real ( kind = 8 ) a0 + real ( kind = 8 ) a1 + real ( kind = 8 ) af + real ( kind = 8 ) bf + real ( kind = 8 ) bg + real ( kind = 8 ) el + integer ( kind = 4 ) k + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) rd + real ( kind = 8 ) s + real ( kind = 8 ) s0 + real ( kind = 8 ) th0 + real ( kind = 8 ) ty + real ( kind = 8 ) x + real ( kind = 8 ) xp + + pi = 3.141592653589793D+00 + r = 1.0D+00 + + if ( x <= 30.0D+00 ) then + + s = 0.5D+00 + + do k = 1, 100 + + if ( k == 1 ) then + rd = 0.5D+00 + else + rd = 1.0D+00 + end if + + r = - r * rd * k / ( k + 1.0D+00 ) & + * ( x / ( 2.0D+00 * k + 1.0D+00 ) ) ** 2 + s = s + r + + if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then + exit + end if + + end do + + th0 = 2.0D+00 / pi * x * x * s + + else + + s = 1.0D+00 + do k = 1, 12 + r = - r * k / ( k + 1.0D+00 ) & + * ( ( 2.0D+00 * k + 1.0D+00 ) / x ) ** 2 + s = s + r + if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then + exit + end if + end do + + el = 0.57721566490153D+00 + s0 = s / ( pi * x * x ) + 2.0D+00 / pi & + * ( log ( 2.0D+00 * x ) + el ) + a0 = 1.0D+00 + a1 = 5.0D+00 / 8.0D+00 + a(1) = a1 + do k = 1, 20 + af = ( ( 1.5D+00 * ( k + 0.5D+00 ) & + * ( k + 5.0D+00 / 6.0D+00 ) * a1 - 0.5D+00 & + * ( k + 0.5D+00 ) * ( k + 0.5D+00 ) & + * ( k - 0.5D+00 ) * a0 ) ) / ( k + 1.0D+00 ) + a(k+1) = af + a0 = a1 + a1 = af + end do + + bf = 1.0D+00 + r = 1.0D+00 + do k = 1, 10 + r = - r / ( x * x ) + bf = bf + a(2*k) * r + end do + bg = a(1) / x + r = 1.0D+00 / x + do k = 1, 10 + r = - r / ( x * x ) + bg = bg + a(2*k+1) * r + end do + xp = x + 0.25D+00 * pi + ty = sqrt ( 2.0D+00 / ( pi * x ) ) & + * ( bg * cos ( xp ) - bf * sin ( xp ) ) + th0 = ty + s0 + + end if + + return +end +subroutine itsl0 ( x, tl0 ) + +!*****************************************************************************80 +! +!! ITSL0 integrates the Struve function L0(t) from 0 to x. +! +! Discussion: +! +! This procedure evaluates the integral of modified Struve function +! L0(t) with respect to t from 0 to x. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 31 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the upper limit of the integral. +! +! Output, real ( kind = 8 ) TL0, the integral of L0(t) from 0 to x. +! + implicit none + + real ( kind = 8 ) a(18) + real ( kind = 8 ) a0 + real ( kind = 8 ) a1 + real ( kind = 8 ) af + real ( kind = 8 ) el + integer ( kind = 4 ) k + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) rd + real ( kind = 8 ) s + real ( kind = 8 ) s0 + real ( kind = 8 ) ti + real ( kind = 8 ) tl0 + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + r = 1.0D+00 + + if ( x <= 20.0D+00 ) then + + s = 0.5D+00 + do k = 1, 100 + + if ( k == 1 ) then + rd = 0.5D+00 + else + rd = 1.0D+00 + end if + r = r * rd * k / ( k + 1.0D+00 ) & + * ( x / ( 2.0D+00 * k + 1.0D+00 ) ) ** 2 + s = s + r + if ( abs ( r / s ) < 1.0D-12 ) then + exit + end if + end do + + tl0 = 2.0D+00 / pi * x * x * s + + else + + s = 1.0D+00 + do k = 1, 10 + r = r * k / ( k + 1.0D+00 ) & + * ( ( 2.0D+00 * k + 1.0D+00 ) / x ) ** 2 + s = s + r + if ( abs ( r / s ) < 1.0D-12 ) then + exit + end if + end do + + el = 0.57721566490153D+00 + s0 = - s / ( pi * x * x ) + 2.0D+00 / pi & + * ( log ( 2.0D+00 * x ) + el ) + a0 = 1.0D+00 + a1 = 5.0D+00 / 8.0D+00 + a(1) = a1 + do k = 1, 10 + af = ( ( 1.5D+00 * ( k + 0.50D+00 ) & + * ( k + 5.0D+00 / 6.0D+00 ) * a1 - 0.5D+00 & + * ( k + 0.5D+00 ) ** 2 * ( k -0.5D+00 ) * a0 ) ) & + / ( k + 1.0D+00 ) + a(k+1) = af + a0 = a1 + a1 = af + end do + + ti = 1.0D+00 + r = 1.0D+00 + do k = 1, 11 + r = r / x + ti = ti + a(k) * r + end do + tl0 = ti / sqrt ( 2.0D+00 * pi * x ) * exp ( x ) + s0 + + end if + + return +end +subroutine itth0 ( x, tth ) + +!*****************************************************************************80 +! +!! ITTH0 integrates H0(t)/t from x to oo. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 23 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the lower limit of the integral. +! +! Output, real ( kind = 8 ) TTH, the integral of H0(t)/t from x to oo. +! + implicit none + + real ( kind = 8 ) f0 + real ( kind = 8 ) g0 + integer ( kind = 4 ) k + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) s + real ( kind = 8 ) t + real ( kind = 8 ) tth + real ( kind = 8 ) tty + real ( kind = 8 ) x + real ( kind = 8 ) xt + + pi = 3.141592653589793D+00 + s = 1.0D+00 + r = 1.0D+00 + + if ( x < 24.5D+00 ) then + + do k = 1, 60 + r = - r * x * x * ( 2.0D+00 * k - 1.0D+00 ) & + / ( 2.0D+00 * k + 1.0D+00 ) ** 3 + s = s + r + if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then + exit + end if + end do + + tth = pi / 2.0D+00 - 2.0D+00 / pi * x * s + + else + + do k = 1, 10 + r = - r * ( 2.0D+00 * k - 1.0D+00 ) ** 3 & + / ( ( 2.0D+00 * k + 1.0D+00 ) * x * x ) + s = s + r + if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then + exit + end if + end do + + tth = 2.0D+00 / ( pi * x ) * s + t = 8.0D+00 / x + xt = x + 0.25D+00 * pi + f0 = ((((( & + 0.18118D-02 * t & + - 0.91909D-02 ) * t & + + 0.017033D+00 ) * t & + - 0.9394D-03 ) * t & + - 0.051445D+00 ) * t & + - 0.11D-05 ) * t & + + 0.7978846D+00 + g0 = ((((( & + - 0.23731D-02 * t & + + 0.59842D-02 ) * t & + + 0.24437D-02 ) * t & + - 0.0233178D+00 ) * t & + + 0.595D-04 ) * t & + + 0.1620695D+00 ) * t + tty = ( f0 * sin ( xt ) - g0 * cos ( xt ) ) / ( sqrt ( x ) * x ) + tth = tth + tty + + end if + + return +end +subroutine ittika ( x, tti, ttk ) + +!*****************************************************************************80 +! +!! ITTIKA integrates (I0(t)-1)/t from 0 to x, K0(t)/t from x to infinity. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 23 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the integral limit. +! +! Output, real ( kind = 8 ) TTI, TTK, the integrals of [I0(t)-1]/t +! from 0 to x, and of K0(t)/t from x to oo. +! + implicit none + + real ( kind = 8 ) b1 + real ( kind = 8 ), save, dimension ( 8 ) :: c = (/ & + 1.625D+00, 4.1328125D+00, & + 1.45380859375D+01, 6.553353881835D+01, & + 3.6066157150269D+02, 2.3448727161884D+03, & + 1.7588273098916D+04, 1.4950639538279D+05 /) + real ( kind = 8 ) e0 + real ( kind = 8 ) el + integer ( kind = 4 ) k + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) r2 + real ( kind = 8 ) rc + real ( kind = 8 ) rs + real ( kind = 8 ) tti + real ( kind = 8 ) ttk + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + el = 0.5772156649015329D+00 + + if ( x == 0.0D+00 ) then + tti = 0.0D+00 + ttk = 1.0D+300 + return + end if + + if ( x < 40.0D+00 ) then + tti = 1.0D+00 + r = 1.0D+00 + do k = 2, 50 + r = 0.25D+00 * r * ( k - 1.0D+00 ) / ( k * k * k ) * x * x + tti = tti + r + if ( abs ( r / tti ) < 1.0D-12 ) then + exit + end if + end do + + tti = tti * 0.125D+00 * x * x + + else + + tti = 1.0D+00 + r = 1.0D+00 + do k = 1, 8 + r = r / x + tti = tti + c(k) * r + end do + rc = x * sqrt ( 2.0D+00 * pi * x ) + tti = tti * exp ( x ) / rc + + end if + + if ( x <= 12.0D+00 ) then + + e0 = ( 0.5D+00 * log ( x / 2.0D+00 ) + el ) & + * log ( x / 2.0D+00 ) + pi * pi / 24.0D+00 + 0.5D+00 * el * el + b1 = 1.5D+00 - ( el + log ( x / 2.0D+00 ) ) + rs = 1.0D+00 + r = 1.0D+00 + do k = 2, 50 + r = 0.25D+00 * r * ( k - 1.0D+00 ) / ( k * k * k ) * x * x + rs = rs + 1.0D+00 / k + r2 = r * ( rs + 1.0D+00 / ( 2.0D+00 * k ) & + - ( el + log ( x / 2.0D+00 ) ) ) + b1 = b1 + r2 + if ( abs ( r2 / b1 ) < 1.0D-12 ) then + exit + end if + end do + + ttk = e0 - 0.125D+00 * x * x * b1 + + else + + ttk = 1.0D+00 + r = 1.0D+00 + do k = 1, 8 + r = - r / x + ttk = ttk + c(k) * r + end do + rc = x * sqrt ( 2.0D+00 / pi * x ) + ttk = ttk * exp ( - x ) / rc + + end if + + return +end +subroutine ittikb ( x, tti, ttk ) + +!*****************************************************************************80 +! +!! ITTIKB integrates (I0(t)-1)/t from 0 to x, K0(t)/t from x to infinity. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 28 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the integral limit. +! +! Output, real ( kind = 8 ) TTI, TTK, the integrals of +! [I0(t)-1]/t from 0 to x, and K0(t)/t from x to oo. +! + implicit none + + real ( kind = 8 ) e0 + real ( kind = 8 ) el + real ( kind = 8 ) pi + real ( kind = 8 ) t + real ( kind = 8 ) t1 + real ( kind = 8 ) tti + real ( kind = 8 ) ttk + real ( kind = 8 ) x + real ( kind = 8 ) x1 + + pi = 3.141592653589793D+00 + el = 0.5772156649015329D+00 + + if ( x == 0.0D+00 ) then + + tti = 0.0D+00 + + else if ( x <= 5.0D+00 ) then + + x1 = x / 5.0D+00 + t = x1 * x1 + tti = ((((((( & + 0.1263D-03 * t & + + 0.96442D-03 ) * t & + + 0.968217D-02 ) * t & + + 0.06615507D+00 ) * t & + + 0.33116853D+00 ) * t & + + 1.13027241D+00 ) * t & + + 2.44140746D+00 ) * t & + + 3.12499991D+00 ) * t + + else + + t = 5.0D+00 / x + tti = ((((((((( & + 2.1945464D+00 * t & + - 3.5195009D+00 ) * t & + - 11.9094395D+00 ) * t & + + 40.394734D+00 ) * t & + - 48.0524115D+00 ) * t & + + 28.1221478D+00 ) * t & + - 8.6556013D+00 ) * t & + + 1.4780044D+00 ) * t & + - 0.0493843D+00 ) * t & + + 0.1332055D+00 ) * t & + + 0.3989314D+00 + tti = tti * exp ( x ) / ( sqrt ( x ) * x ) + + end if + + if ( x == 0.0D+00 ) then + + ttk = 1.0D+300 + + else if ( x <= 2.0D+00 ) then + + t1 = x / 2.0D+00 + t = t1 * t1 + ttk = ((((( & + 0.77D-06 * t & + + 0.1544D-04 ) * t & + + 0.48077D-03 ) * t & + + 0.925821D-02 ) * t & + + 0.10937537D+00 ) * t & + + 0.74999993D+00 ) * t + e0 = el + log ( x / 2.0D+00 ) + ttk = pi * pi / 24.0D+00 + e0 * ( 0.5D+00 * e0 + tti ) - ttk + + else if ( x <= 4.0D+00 ) then + + t = 2.0D+00 / x + ttk = ((( & + 0.06084D+00 * t & + - 0.280367D+00 ) * t & + + 0.590944D+00 ) * t & + - 0.850013D+00 ) * t & + + 1.234684D+00 + ttk = ttk * exp ( - x ) / ( sqrt ( x ) * x ) + + else + + t = 4.0D+00 / x + ttk = ((((( & + 0.02724D+00 * t & + - 0.1110396D+00 ) * t & + + 0.2060126D+00 ) * t & + - 0.2621446D+00 ) * t & + + 0.3219184D+00 ) * t & + - 0.5091339D+00 ) * t & + + 1.2533141D+00 + ttk = ttk * exp ( - x ) / ( sqrt ( x ) * x ) + + end if + + return +end +subroutine ittjya ( x, ttj, tty ) + +!*****************************************************************************80 +! +!! ITTJYA integrates (1-J0(t))/t from 0 to x, and Y0(t)/t from x to infinity. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 28 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the integral limit. +! +! Output, real ( kind = 8 ) TTJ, TTY, the integrals of [1-J0(t)]/t +! from 0 to x and of Y0(t)/t from x to oo. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) b1 + real ( kind = 8 ) bj0 + real ( kind = 8 ) bj1 + real ( kind = 8 ) by0 + real ( kind = 8 ) by1 + real ( kind = 8 ) e0 + real ( kind = 8 ) el + real ( kind = 8 ) g0 + real ( kind = 8 ) g1 + integer ( kind = 4 ) k + integer ( kind = 4 ) l + real ( kind = 8 ) pi + real ( kind = 8 ) px + real ( kind = 8 ) qx + real ( kind = 8 ) r + real ( kind = 8 ) r0 + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) rs + real ( kind = 8 ) t + real ( kind = 8 ) ttj + real ( kind = 8 ) tty + real ( kind = 8 ) vt + real ( kind = 8 ) x + real ( kind = 8 ) xk + + pi = 3.141592653589793D+00 + el = 0.5772156649015329D+00 + + if ( x == 0.0D+00 ) then + + ttj = 0.0D+00 + tty = -1.0D+300 + + else if ( x <= 20.0D+00 ) then + + ttj = 1.0D+00 + r = 1.0D+00 + do k = 2, 100 + r = - 0.25D+00 * r * ( k - 1.0D+00 ) / ( k * k * k ) * x * x + ttj = ttj + r + if ( abs ( r ) < abs ( ttj ) * 1.0D-12 ) then + exit + end if + end do + + ttj = ttj * 0.125D+00 * x * x + e0 = 0.5D+00 * ( pi * pi / 6.0D+00 - el * el ) & + - ( 0.5D+00 * log ( x / 2.0D+00 ) + el ) & + * log ( x / 2.0D+00 ) + b1 = el + log ( x / 2.0D+00 ) - 1.5D+00 + rs = 1.0D+00 + r = -1.0D+00 + do k = 2, 100 + r = - 0.25D+00 * r * ( k - 1.0D+00 ) / ( k * k * k ) * x * x + rs = rs + 1.0D+00 / k + r2 = r * ( rs + 1.0D+00 / ( 2.0D+00 * k ) & + - ( el + log ( x / 2.0D+00 ) ) ) + b1 = b1 + r2 + if ( abs ( r2 ) < abs ( b1 ) * 1.0D-12 ) then + exit + end if + end do + + tty = 2.0D+00 / pi * ( e0 + 0.125D+00 * x * x * b1 ) + + else + + a0 = sqrt ( 2.0D+00 / ( pi * x ) ) + + do l = 0, 1 + + vt = 4.0D+00 * l * l + px = 1.0D+00 + r = 1.0D+00 + do k = 1, 14 + r = - 0.0078125D+00 * r & + * ( vt - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & + / ( x * k ) * ( vt - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + / ( ( 2.0D+00 * k - 1.0D+00 ) * x ) + px = px + r + if ( abs ( r ) < abs ( px ) * 1.0D-12 ) then + exit + end if + end do + + qx = 1.0D+00 + r = 1.0D+00 + do k = 1, 14 + r = -0.0078125D+00 * r & + * ( vt - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + / ( x * k ) * ( vt - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & + / ( 2.0D+00 * k + 1.0D+00 ) / x + qx = qx + r + if ( abs ( r ) < abs ( qx ) * 1.0D-12 ) then + exit + end if + end do + + qx = 0.125D+00 * ( vt - 1.0D+00 ) / x * qx + xk = x - ( 0.25D+00 + 0.5D+00 * l ) * pi + bj1 = a0 * ( px * cos ( xk ) - qx * sin ( xk ) ) + by1 = a0 * ( px * sin ( xk ) + qx * cos ( xk ) ) + if ( l == 0 ) then + bj0 = bj1 + by0 = by1 + end if + + end do + + t = 2.0D+00 / x + g0 = 1.0D+00 + r0 = 1.0D+00 + do k = 1, 10 + r0 = - k * k * t * t *r0 + g0 = g0 + r0 + end do + + g1 = 1.0D+00 + r1 = 1.0D+00 + do k = 1, 10 + r1 = - k * ( k + 1.0D+00 ) * t * t * r1 + g1 = g1 + r1 + end do + + ttj = 2.0D+00 * g1 * bj0 / ( x * x ) - g0 * bj1 / x & + + el + log ( x / 2.0D+00 ) + tty = 2.0D+00 * g1 * by0 / ( x * x ) - g0 * by1 / x + + end if + + return +end +subroutine ittjyb ( x, ttj, tty ) + +!*****************************************************************************80 +! +!! ITTJYB integrates (1-J0(t))/t from 0 to x, and Y0(t)/t from x to infinity. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 01 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the integral limit. +! +! Output, real ( kind = 8 ) TTJ, TTY, the integrals of [1-J0(t)]/t +! from 0 to x and of Y0(t)/t from x to oo. +! + implicit none + + real ( kind = 8 ) e0 + real ( kind = 8 ) el + real ( kind = 8 ) f0 + real ( kind = 8 ) g0 + real ( kind = 8 ) pi + real ( kind = 8 ) t + real ( kind = 8 ) t1 + real ( kind = 8 ) ttj + real ( kind = 8 ) tty + real ( kind = 8 ) x + real ( kind = 8 ) x1 + real ( kind = 8 ) xt + + pi = 3.141592653589793D+00 + el = 0.5772156649015329D+00 + + if ( x == 0.0D+00 ) then + + ttj = 0.0D+00 + tty = -1.0D+300 + + else if ( x <= 4.0D+00 ) then + + x1 = x / 4.0D+00 + t = x1 * x1 + + ttj = (((((( & + 0.35817D-04 * t & + - 0.639765D-03 ) * t & + + 0.7092535D-02 ) * t & + - 0.055544803D+00 ) * t & + + 0.296292677D+00 ) * t & + - 0.999999326D+00 ) * t & + + 1.999999936D+00 ) * t + + tty = ((((((( & + - 0.3546D-05 * t & + + 0.76217D-04 ) * t & + - 0.1059499D-02 ) * t & + + 0.010787555D+00 ) * t & + - 0.07810271D+00 ) * t & + + 0.377255736D+00 ) * t & + - 1.114084491D+00 ) * t & + + 1.909859297D+00 ) * t + + e0 = el + log ( x / 2.0D+00 ) + tty = pi / 6.0D+00 + e0 / pi * ( 2.0D+00 * ttj - e0 ) - tty + + else if ( x <= 8.0D+00 ) then + + xt = x + 0.25D+00 * pi + t1 = 4.0D+00 / x + t = t1 * t1 + + f0 = ((((( & + 0.0145369D+00 * t & + - 0.0666297D+00 ) * t & + + 0.1341551D+00 ) * t & + - 0.1647797D+00 ) * t & + + 0.1608874D+00 ) * t & + - 0.2021547D+00 ) * t & + + 0.7977506D+00 + + g0 = (((((( & + 0.0160672D+00 * t & + - 0.0759339D+00 ) * t & + + 0.1576116D+00 ) * t & + - 0.1960154D+00 ) * t & + + 0.1797457D+00 ) * t & + - 0.1702778D+00 ) * t & + + 0.3235819D+00 ) * t1 + + ttj = ( f0 * cos ( xt ) + g0 * sin ( xt ) ) / ( sqrt ( x ) * x ) + ttj = ttj + el + log ( x / 2.0D+00 ) + tty = ( f0 * sin ( xt ) - g0 * cos ( xt ) ) / ( sqrt ( x ) * x ) + + else + + t = 8.0D+00 / x + xt = x + 0.25D+00 * pi + + f0 = ((((( & + 0.18118D-02 * t & + - 0.91909D-02 ) * t & + + 0.017033D+00 ) * t & + - 0.9394D-03 ) * t & + - 0.051445D+00 ) * t & + - 0.11D-05 ) * t & + + 0.7978846D+00 + + g0 = ((((( & + - 0.23731D-02 * t & + + 0.59842D-02 ) * t & + + 0.24437D-02 ) * t & + - 0.0233178D+00 ) * t & + + 0.595D-04 ) * t & + + 0.1620695D+00 ) * t + + ttj = ( f0 * cos ( xt ) + g0 * sin ( xt ) ) & + / ( sqrt ( x ) * x ) + el + log ( x / 2.0D+00 ) + tty = ( f0 * sin ( xt ) - g0 * cos ( xt ) ) & + / ( sqrt ( x ) * x ) + + end if + + return +end +subroutine jdzo ( nt, n, m, p, zo ) + +!*****************************************************************************80 +! +!! JDZO computes the zeros of Bessel functions Jn(x) and Jn'(x). +! +! Discussion: +! +! This procedure computes the zeros of Bessel functions Jn(x) and +! Jn'(x), and arrange them in the order of their magnitudes. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 01 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) NT, the number of zeros. +! +! Output, integer ( kind = 4 ) N(*), the order of Jn(x) or Jn'(x) associated +! with the L-th zero. +! +! Output, integer ( kind = 4 ) M(*), the serial number of the zeros of Jn(x) +! or Jn'(x) associated with the L-th zero ( L is the serial number of all the +! zeros of Jn(x) and Jn'(x) ). +! +! Output, character ( len = 4 ) P(L), 'TM' or 'TE', a code for designating +! the zeros of Jn(x) or Jn'(x). In the waveguide applications, the zeros +! of Jn(x) correspond to TM modes and those of Jn'(x) correspond to TE modes. +! +! Output, real ( kind = 8 ) ZO(*), the zeros of Jn(x) and Jn'(x). +! + implicit none + + real ( kind = 8 ) bj(101) + real ( kind = 8 ) dj(101) + real ( kind = 8 ) fj(101) + integer ( kind = 4 ) i + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) l + integer ( kind = 4 ) l0 + integer ( kind = 4 ) l1 + integer ( kind = 4 ) l2 + integer ( kind = 4 ) m(1400) + integer ( kind = 4 ) m1(70) + integer ( kind = 4 ) mm + integer ( kind = 4 ) n(1400) + integer ( kind = 4 ) n1(70) + integer ( kind = 4 ) nm + integer ( kind = 4 ) nt + character ( len = 4 ) p(1400) + character ( len = 4 ) p1(70) + real ( kind = 8 ) x + real ( kind = 8 ) x0 + real ( kind = 8 ) x1 + real ( kind = 8 ) x2 + real ( kind = 8 ) xm + real ( kind = 8 ) zo(1400) + real ( kind = 8 ) zoc(70) + + if ( nt < 600 ) then + xm = -1.0D+00 + 2.248485D+00 * real ( nt, kind = 8 ) ** 0.5D+00 & + - 0.0159382D+00 * nt + 3.208775D-04 * real ( nt, kind = 8 ) ** 1.5D+00 + nm = int ( 14.5D+00 + 0.05875D+00 * nt ) + mm = int ( 0.02D+00 * nt ) + 6 + else + xm = 5.0D+00 + 1.445389D+00 * ( real ( nt, kind = 8 ) ) ** 0.5D+00 & + + 0.01889876D+00 * nt & + - 2.147763D-04 * ( real ( nt, kind = 8 ) ) ** 1.5D+00 + nm = int ( 27.8D+00 + 0.0327D+00 * nt ) + mm = int ( 0.01088D+00 * nt ) + 10 + end if + + l0 = 0 + + do i = 1,nm + + x1 = 0.407658D+00 + 0.4795504D+00 & + * ( real ( i - 1, kind = 8 ) ) ** 0.5D+00 + 0.983618D+00 * ( i - 1 ) + x2 = 1.99535D+00 + 0.8333883 * ( real ( i - 1, kind = 8 ) ) ** 0.5D+00 & + + 0.984584D+00 * ( i - 1 ) + l1 = 0 + + do j = 1, mm + + if ( i == 1 .and. j == 1 ) then + + l1 = l1 + 1 + n1(l1) = i - 1 + m1(l1) = j + if ( i == 1 ) then + m1(l1) = j - 1 + end if + p1(l1) = 'TE' + zoc(l1) = x + + if ( i <= 15 ) then + x1 = x + 3.057D+00 + 0.0122D+00 * ( i - 1 ) & + + ( 1.555D+00 + 0.41575D+00 * ( i - 1 ) ) / ( j + 1 ) ** 2 + else + x1 = x + 2.918D+00 + 0.01924D+00 * ( i - 1 ) & + + ( 6.26D+00 + 0.13205D+00 * ( i - 1 ) ) / ( j + 1 ) ** 2 + end if + + else + + x = x1 + + do + + call bjndd ( i, x, bj, dj, fj ) + x0 = x + x = x - dj(i) / fj(i) + + if ( xm < x1 ) then + exit + end if + + if ( abs ( x - x0 ) <= 1.0D-10 ) then + l1 = l1 + 1 + n1(l1) = i - 1 + m1(l1) = j + if ( i == 1 ) then + m1(l1) = j - 1 + end if + p1(l1) = 'TE' + zoc(l1) = x + + if ( i <= 15 ) then + x1 = x + 3.057D+00 + 0.0122D+00 * ( i - 1 ) & + + ( 1.555D+00 + 0.41575D+00 * ( i - 1 ) ) / ( j + 1 ) ** 2 + else + x1 = x + 2.918D+00 + 0.01924D+00 * ( i - 1 ) & + + ( 6.26D+00 + 0.13205D+00 * ( i - 1 ) ) / ( j + 1 ) ** 2 + end if + exit + end if + + end do + + end if + + x = x2 + + do + + call bjndd ( i, x, bj, dj, fj ) + x0 = x + x = x - bj(i) / dj(i) + + if ( xm < x ) then + exit + end if + + if ( abs ( x - x0 ) <= 1.0D-10 ) then + exit + end if + + end do + + if ( x <= xm ) then + + l1 = l1 + 1 + n1(l1) = i - 1 + m1(l1) = j + p1(l1) = 'TM' + zoc(l1) = x + if ( i <= 15 ) then + x2 = x + 3.11D+00 + 0.0138D+00 * ( i - 1 ) & + + ( 0.04832D+00 + 0.2804D+00 * ( i - 1 ) ) / ( j + 1 ) ** 2 + else + x2 = x + 3.001D+00 + 0.0105D+00 * ( i - 1 ) & + + ( 11.52D+00 + 0.48525D+00 * ( i - 1 ) ) / ( j + 3 ) ** 2 + end if + + end if + + end do + + l = l0 + l1 + l2 = l + + do + + if ( l0 == 0 ) then + do k = 1, l + zo(k) = zoc(k) + n(k) = n1(k) + m(k) = m1(k) + p(k) = p1(k) + end do + l1 = 0 + else if ( l0 /= 0 ) then + if ( zoc(l1) .le. zo(l0) ) then + zo(l0+l1) = zo(l0) + n(l0+l1) = n(l0) + m(l0+l1) = m(l0) + p(l0+l1) = p(l0) + l0 = l0 - 1 + else + zo(l0+l1) = zoc(l1) + n(l0+l1) = n1(l1) + m(l0+l1) = m1(l1) + p(l0+l1) = p1(l1) + l1 = l1 - 1 + end if + end if + + if ( l1 == 0 ) then + exit + end if + + end do + + l0 = l2 + + end do + + return +end +subroutine jelp ( u, hk, esn, ecn, edn, eph ) + +!*****************************************************************************80 +! +!! JELP computes Jacobian elliptic functions SN(u), CN(u), DN(u). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 08 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) U, the argument. +! +! Input, real ( kind = 8 ) HK, the modulus, between 0 and 1. +! +! Output, real ( kind = 8 ) ESN, ECN, EDN, EPH, the values of +! sn(u), cn(u), dn(u), and phi (in degrees). +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) a0 + real ( kind = 8 ) b + real ( kind = 8 ) b0 + real ( kind = 8 ) c + real ( kind = 8 ) d + real ( kind = 8 ) dn + real ( kind = 8 ) ecn + real ( kind = 8 ) edn + real ( kind = 8 ) eph + real ( kind = 8 ) esn + real ( kind = 8 ) hk + integer ( kind = 4 ) j + integer ( kind = 4 ) n + real ( kind = 8 ) pi + real ( kind = 8 ) r(40) + real ( kind = 8 ) sa + real ( kind = 8 ) t + real ( kind = 8 ) u + + pi = 3.14159265358979D+00 + a0 = 1.0D+00 + b0 = sqrt ( 1.0D+00 - hk * hk ) + + do n = 1, 40 + + a = ( a0 + b0 ) / 2.0D+00 + b = sqrt ( a0 * b0 ) + c = ( a0 - b0 ) / 2.0D+00 + r(n) = c / a + + if ( c < 1.0D-07 ) then + exit + end if + + a0 = a + b0 = b + + end do + + dn = 2.0D+00 ** n * a * u + + do j = n, 1, -1 + t = r(j) * sin ( dn ) + sa = atan ( t / sqrt ( abs ( 1.0D+00 - t * t ))) + d = 0.5D+00 * ( dn + sa ) + dn = d + end do + + eph = d * 180.0D+00 / pi + esn = sin ( d ) + ecn = cos ( d ) + edn = sqrt ( 1.0D+00 - hk * hk * esn * esn ) + + return +end +subroutine jy01a ( x, bj0, dj0, bj1, dj1, by0, dy0, by1, dy1 ) + +!*****************************************************************************80 +! +!! JY01A computes Bessel functions J0(x), J1(x), Y0(x), Y1(x) and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 01 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) BJ0, DJ0, BJ1, DJ1, BY0, DY0, BY1, DY1, +! the values of J0(x), J0'(x), J1(x), J1'(x), Y0(x), Y0'(x), Y1(x), Y1'(x). +! + implicit none + + real ( kind = 8 ), save, dimension(12) :: a = (/ & + -0.7031250000000000D-01, 0.1121520996093750D+00, & + -0.5725014209747314D+00, 0.6074042001273483D+01, & + -0.1100171402692467D+03, 0.3038090510922384D+04, & + -0.1188384262567832D+06, 0.6252951493434797D+07, & + -0.4259392165047669D+09, 0.3646840080706556D+11, & + -0.3833534661393944D+13, 0.4854014686852901D+15 /) + real ( kind = 8 ), save, dimension(12) :: a1 = (/ & + 0.1171875000000000D+00, -0.1441955566406250D+00, & + 0.6765925884246826D+00, -0.6883914268109947D+01, & + 0.1215978918765359D+03, -0.3302272294480852D+04, & + 0.1276412726461746D+06, -0.6656367718817688D+07, & + 0.4502786003050393D+09, -0.3833857520742790D+11, & + 0.4011838599133198D+13, -0.5060568503314727D+15 /) + real ( kind = 8 ), save, dimension(12) :: b = (/ & + 0.7324218750000000D-01, -0.2271080017089844D+00, & + 0.1727727502584457D+01, -0.2438052969955606D+02, & + 0.5513358961220206D+03, -0.1825775547429318D+05, & + 0.8328593040162893D+06, -0.5006958953198893D+08, & + 0.3836255180230433D+10, -0.3649010818849833D+12, & + 0.4218971570284096D+14, -0.5827244631566907D+16 /) + real ( kind = 8 ), save, dimension(12) :: b1 = (/ & + -0.1025390625000000D+00, 0.2775764465332031D+00, & + -0.1993531733751297D+01, 0.2724882731126854D+02, & + -0.6038440767050702D+03, 0.1971837591223663D+05, & + -0.8902978767070678D+06, 0.5310411010968522D+08, & + -0.4043620325107754D+10, 0.3827011346598605D+12, & + -0.4406481417852278D+14, 0.6065091351222699D+16 /) + real ( kind = 8 ) bj0 + real ( kind = 8 ) bj1 + real ( kind = 8 ) by0 + real ( kind = 8 ) by1 + real ( kind = 8 ) cs0 + real ( kind = 8 ) cs1 + real ( kind = 8 ) cu + real ( kind = 8 ) dj0 + real ( kind = 8 ) dj1 + real ( kind = 8 ) dy0 + real ( kind = 8 ) dy1 + real ( kind = 8 ) ec + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + real ( kind = 8 ) p0 + real ( kind = 8 ) p1 + real ( kind = 8 ) pi + real ( kind = 8 ) q0 + real ( kind = 8 ) q1 + real ( kind = 8 ) r + real ( kind = 8 ) r0 + real ( kind = 8 ) r1 + real ( kind = 8 ) rp2 + real ( kind = 8 ) t1 + real ( kind = 8 ) t2 + real ( kind = 8 ) w0 + real ( kind = 8 ) w1 + real ( kind = 8 ) x + real ( kind = 8 ) x2 + + pi = 3.141592653589793D+00 + rp2 = 0.63661977236758D+00 + x2 = x * x + + if ( x == 0.0D+00 ) then + bj0 = 1.0D+00 + bj1 = 0.0D+00 + dj0 = 0.0D+00 + dj1 = 0.5D+00 + by0 = -1.0D+300 + by1 = -1.0D+300 + dy0 = 1.0D+300 + dy1 = 1.0D+300 + return + end if + + if ( x <= 12.0D+00 ) then + + bj0 = 1.0D+00 + r = 1.0D+00 + do k = 1,30 + r = -0.25D+00 * r * x2 / ( k * k ) + bj0 = bj0 + r + if ( abs ( r ) < abs ( bj0 ) * 1.0D-15 ) then + exit + end if + end do + + bj1 = 1.0D+00 + r = 1.0D+00 + do k = 1, 30 + r = -0.25D+00 * r * x2 / ( k * ( k + 1.0D+00 ) ) + bj1 = bj1 + r + if ( abs ( r ) < abs ( bj1 ) * 1.0D-15 ) then + exit + end if + end do + + bj1 = 0.5D+00 * x * bj1 + ec = log ( x / 2.0D+00 ) + 0.5772156649015329D+00 + cs0 = 0.0D+00 + w0 = 0.0D+00 + r0 = 1.0D+00 + do k = 1, 30 + w0 = w0 + 1.0D+00 / k + r0 = -0.25D+00 * r0 / ( k * k ) * x2 + r = r0 * w0 + cs0 = cs0 + r + if ( abs ( r ) < abs ( cs0 ) * 1.0D-15 ) then + exit + end if + end do + + by0 = rp2 * ( ec * bj0 - cs0 ) + cs1 = 1.0D+00 + w1 = 0.0D+00 + r1 = 1.0D+00 + do k = 1, 30 + w1 = w1 + 1.0D+00 / k + r1 = -0.25D+00 * r1 / ( k * ( k + 1 ) ) * x2 + r = r1 * ( 2.0D+00 * w1 + 1.0D+00 / ( k + 1.0D+00 ) ) + cs1 = cs1 + r + if ( abs ( r ) < abs ( cs1 ) * 1.0D-15 ) then + exit + end if + end do + + by1 = rp2 * ( ec * bj1 - 1.0D+00 / x - 0.25D+00 * x * cs1 ) + + else + + if ( x < 35.0D+00 ) then + k0 = 12 + else if ( x < 50.0D+00 ) then + k0 = 10 + else + k0 = 8 + end if + + t1 = x - 0.25D+00 * pi + p0 = 1.0D+00 + q0 = -0.125D+00 / x + do k = 1, k0 + p0 = p0 + a(k) * x ** ( - 2 * k ) + q0 = q0 + b(k) * x ** ( - 2 * k - 1 ) + end do + cu = sqrt ( rp2 / x ) + bj0 = cu * ( p0 * cos ( t1 ) - q0 * sin ( t1 ) ) + by0 = cu * ( p0 * sin ( t1 ) + q0 * cos ( t1 ) ) + t2 = x - 0.75D+00 * pi + p1 = 1.0D+00 + q1 = 0.375D+00 / x + do k = 1, k0 + p1 = p1 + a1(k) * x ** ( - 2 * k ) + q1 = q1 + b1(k) * x ** ( - 2 * k - 1 ) + end do + cu = sqrt ( rp2 / x ) + bj1 = cu * ( p1 * cos ( t2 ) - q1 * sin ( t2 ) ) + by1 = cu * ( p1 * sin ( t2 ) + q1 * cos ( t2 ) ) + + end if + + dj0 = - bj1 + dj1 = bj0 - bj1 / x + dy0 = - by1 + dy1 = by0 - by1 / x + + return +end +subroutine jy01b ( x, bj0, dj0, bj1, dj1, by0, dy0, by1, dy1 ) + +!*****************************************************************************80 +! +!! JY01B computes Bessel functions J0(x), J1(x), Y0(x), Y1(x) and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 02 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) BJ0, DJ0, BJ1, DJ1, BY0, DY0, BY1, DY1, +! the values of J0(x), J0'(x), J1(x), J1'(x), Y0(x), Y0'(x), Y1(x), Y1'(x). +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) bj0 + real ( kind = 8 ) bj1 + real ( kind = 8 ) by0 + real ( kind = 8 ) by1 + real ( kind = 8 ) dj0 + real ( kind = 8 ) dj1 + real ( kind = 8 ) dy0 + real ( kind = 8 ) dy1 + real ( kind = 8 ) p0 + real ( kind = 8 ) p1 + real ( kind = 8 ) pi + real ( kind = 8 ) q0 + real ( kind = 8 ) q1 + real ( kind = 8 ) t + real ( kind = 8 ) t2 + real ( kind = 8 ) ta0 + real ( kind = 8 ) ta1 + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + + if ( x == 0.0D+00 ) then + + bj0 = 1.0D+00 + bj1 = 0.0D+00 + dj0 = 0.0D+00 + dj1 = 0.5D+00 + by0 = -1.0D+300 + by1 = -1.0D+300 + dy0 = 1.0D+300 + dy1 = 1.0D+300 + return + + else if ( x <= 4.0D+00 ) then + + t = x / 4.0D+00 + t2 = t * t + + bj0 = (((((( & + - 0.5014415D-03 * t2 & + + 0.76771853D-02 ) * t2 & + - 0.0709253492D+00 ) * t2 & + + 0.4443584263D+00 ) * t2 & + - 1.7777560599D+00 ) * t2 & + + 3.9999973021D+00 ) * t2 & + - 3.9999998721D+00 ) * t2 & + + 1.0D+00 + + bj1 = t * ((((((( & + - 0.1289769D-03 * t2 & + + 0.22069155D-02 ) * t2 & + - 0.0236616773D+00 ) * t2 & + + 0.1777582922D+00 ) * t2 & + - 0.8888839649D+00 ) * t2 & + + 2.6666660544D+00 ) * t2 & + - 3.9999999710D+00 ) * t2 & + + 1.9999999998D+00 ) + + by0 = ((((((( & + - 0.567433D-04 * t2 & + + 0.859977D-03 ) * t2 & + - 0.94855882D-02 ) * t2 & + + 0.0772975809D+00 ) * t2 & + - 0.4261737419D+00 ) * t2 & + + 1.4216421221D+00 ) * t2 & + - 2.3498519931D+00 ) * t2 & + + 1.0766115157D+00 ) * t2 & + + 0.3674669052D+00 + + by0 = 2.0D+00 / pi * log ( x / 2.0D+00 ) * bj0 + by0 + + by1 = (((((((( & + 0.6535773D-03 * t2 & + - 0.0108175626D+00 ) * t2 & + + 0.107657606D+00 ) * t2 & + - 0.7268945577D+00 ) * t2 & + + 3.1261399273D+00 ) * t2 & + - 7.3980241381D+00 ) * t2 & + + 6.8529236342D+00 ) * t2 & + + 0.3932562018D+00 ) * t2 & + - 0.6366197726D+00 ) / x + + by1 = 2.0D+00 / pi * log ( x / 2.0D+00 ) * bj1 + by1 + + else + + t = 4.0D+00 / x + t2 = t * t + a0 = sqrt ( 2.0D+00 / ( pi * x ) ) + + p0 = (((( & + - 0.9285D-05 * t2 & + + 0.43506D-04 ) * t2 & + - 0.122226D-03 ) * t2 & + + 0.434725D-03 ) * t2 & + - 0.4394275D-02 ) * t2 & + + 0.999999997D+00 + + q0 = t * ((((( & + 0.8099D-05 * t2 & + - 0.35614D-04 ) * t2 & + + 0.85844D-04 ) * t2 & + - 0.218024D-03 ) * t2 & + + 0.1144106D-02 ) * t2 & + - 0.031249995D+00 ) + + ta0 = x - 0.25D+00 * pi + bj0 = a0 * ( p0 * cos ( ta0 ) - q0 * sin ( ta0 ) ) + by0 = a0 * ( p0 * sin ( ta0 ) + q0 * cos ( ta0 ) ) + + p1 = (((( & + 0.10632D-04 * t2 & + - 0.50363D-04 ) * t2 & + + 0.145575D-03 ) * t2 & + - 0.559487D-03 ) * t2 & + + 0.7323931D-02 ) * t2 & + + 1.000000004D+00 + + q1 = t * ((((( & + - 0.9173D-05 * t2 & + + 0.40658D-04 ) * t2 & + - 0.99941D-04 ) * t2 & + + 0.266891D-03 ) * t2 & + - 0.1601836D-02 ) * t2 & + + 0.093749994D+00 ) + + ta1 = x - 0.75D+00 * pi + bj1 = a0 * ( p1 * cos ( ta1 ) - q1 * sin ( ta1 ) ) + by1 = a0 * ( p1 * sin ( ta1 ) + q1 * cos ( ta1 ) ) + + end if + + dj0 = - bj1 + dj1 = bj0 - bj1 / x + dy0 = - by1 + dy1 = by0 - by1 / x + + return +end +subroutine jyna ( n, x, nm, bj, dj, by, dy ) + +!*****************************************************************************80 +! +!! JYNA computes Bessel functions Jn(x) and Yn(x) and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 29 April 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, real ( kind = 8 ) BJ(0:N), DJ(0:N), BY(0:N), DY(0:N), the values +! of Jn(x), Jn'(x), Yn(x), Yn'(x). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) bj(0:n) + real ( kind = 8 ) bj0 + real ( kind = 8 ) bj1 + real ( kind = 8 ) bjk + real ( kind = 8 ) by(0:n) + real ( kind = 8 ) by0 + real ( kind = 8 ) by1 + real ( kind = 8 ) cs + real ( kind = 8 ) dj(0:n) + real ( kind = 8 ) dj0 + real ( kind = 8 ) dj1 + real ( kind = 8 ) dy(0:n) + real ( kind = 8 ) dy0 + real ( kind = 8 ) dy1 + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) f2 + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) x + + nm = n + + if ( x < 1.0D-100 ) then + + do k = 0, n + bj(k) = 0.0D+00 + dj(k) = 0.0D+00 + by(k) = -1.0D+300 + dy(k) = 1.0D+300 + end do + bj(0) = 1.0D+00 + dj(1) = 0.5D+00 + return + + end if + + call jy01b ( x, bj0, dj0, bj1, dj1, by0, dy0, by1, dy1 ) + bj(0) = bj0 + bj(1) = bj1 + by(0) = by0 + by(1) = by1 + dj(0) = dj0 + dj(1) = dj1 + dy(0) = dy0 + dy(1) = dy1 + + if ( n <= 1 ) then + return + end if + + if ( n < int ( 0.9D+00 * x) ) then + + do k = 2, n + bjk = 2.0D+00 * ( k - 1.0D+00 ) / x * bj1 - bj0 + bj(k) = bjk + bj0 = bj1 + bj1 = bjk + end do + + else + + m = msta1 ( x, 200 ) + + if ( m < n ) then + nm = m + else + m = msta2 ( x, n, 15 ) + end if + + f2 = 0.0D+00 + f1 = 1.0D-100 + do k = m, 0, -1 + f = 2.0D+00 * ( k + 1.0D+00 ) / x * f1 - f2 + if ( k <= nm ) then + bj(k) = f + end if + f2 = f1 + f1 = f + end do + + if ( abs ( bj1 ) < abs ( bj0 ) ) then + cs = bj0 / f + else + cs = bj1 / f2 + end if + + do k = 0, nm + bj(k) = cs * bj(k) + end do + + end if + + do k = 2, nm + dj(k) = bj(k-1) - k / x * bj(k) + end do + + f0 = by(0) + f1 = by(1) + do k = 2, nm + f = 2.0D+00 * ( k - 1.0D+00 ) / x * f1 - f0 + by(k) = f + f0 = f1 + f1 = f + end do + + do k = 2, nm + dy(k) = by(k-1) - k * by(k) / x + end do + + return +end +subroutine jynb ( n, x, nm, bj, dj, by, dy ) + +!*****************************************************************************80 +! +!! JYNB computes Bessel functions Jn(x) and Yn(x) and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 02 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, real ( kind = 8 ) BJ(0:N), DJ(0:N), BY(0:N), DY(0:N), the values +! of Jn(x), Jn'(x), Yn(x), Yn'(x). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ), save, dimension ( 4 ) :: a = (/ & + -0.7031250000000000D-01, 0.1121520996093750D+00, & + -0.5725014209747314D+00, 0.6074042001273483D+01 /) + real ( kind = 8 ), save, dimension ( 4 ) :: a1 = (/ & + 0.1171875000000000D+00, -0.1441955566406250D+00, & + 0.6765925884246826D+00, -0.6883914268109947D+01 /) + real ( kind = 8 ), save, dimension ( 4 ) :: b = (/ & + 0.7324218750000000D-01, -0.2271080017089844D+00, & + 0.1727727502584457D+01, -0.2438052969955606D+02 /) + real ( kind = 8 ), save, dimension ( 4 ) :: b1 = (/ & + -0.1025390625000000D+00, 0.2775764465332031D+00, & + -0.1993531733751297D+01, 0.2724882731126854D+02 /) + real ( kind = 8 ) bj(0:n) + real ( kind = 8 ) bj0 + real ( kind = 8 ) bj1 + real ( kind = 8 ) bjk + real ( kind = 8 ) bs + real ( kind = 8 ) by(0:n) + real ( kind = 8 ) by0 + real ( kind = 8 ) by1 + real ( kind = 8 ) byk + real ( kind = 8 ) cu + real ( kind = 8 ) dj(0:n) + real ( kind = 8 ) dy(0:n) + real ( kind = 8 ) ec + real ( kind = 8 ) f + real ( kind = 8 ) f1 + real ( kind = 8 ) f2 + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) p0 + real ( kind = 8 ) p1 + real ( kind = 8 ) pi + real ( kind = 8 ) q0 + real ( kind = 8 ) q1 + real ( kind = 8 ) r2p + real ( kind = 8 ) s0 + real ( kind = 8 ) su + real ( kind = 8 ) sv + real ( kind = 8 ) t1 + real ( kind = 8 ) t2 + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + r2p = 0.63661977236758D+00 + nm = n + + if ( x < 1.0D-100 ) then + do k = 0, n + bj(k) = 0.0D+00 + dj(k) = 0.0D+00 + by(k) = -1.0D+300 + dy(k) = 1.0D+300 + end do + bj(0) = 1.0D+00 + dj(1) = 0.5D+00 + return + end if + + if ( x <= 300.0D+00 .or. int ( 0.9D+00 * x ) < n ) then + + if ( n == 0 ) then + nm = 1 + end if + + m = msta1 ( x, 200 ) + + if ( m < nm ) then + nm = m + else + m = msta2 ( x, nm, 15 ) + end if + + bs = 0.0D+00 + su = 0.0D+00 + sv = 0.0D+00 + f2 = 0.0D+00 + f1 = 1.0D-100 + + do k = m, 0, -1 + f = 2.0D+00 * ( k + 1.0D+00 ) / x * f1 - f2 + if ( k <= nm ) then + bj(k) = f + end if + if ( k == 2 * int ( k / 2 ) .and. k /= 0 ) then + bs = bs + 2.0D+00 * f + su = su + ( -1.0D+00 ) ** ( k / 2 ) * f / k + else if ( 1 < k ) then + sv = sv + ( -1.0D+00 ) ** ( k / 2 ) * k / ( k * k - 1.0D+00 ) * f + end if + f2 = f1 + f1 = f + end do + + s0 = bs + f + do k = 0, nm + bj(k) = bj(k) / s0 + end do + + ec = log ( x / 2.0D+00 ) + 0.5772156649015329D+00 + by0 = r2p * ( ec * bj(0) - 4.0D+00 * su / s0 ) + by(0) = by0 + by1 = r2p * ( ( ec - 1.0D+00 ) * bj(1) - bj(0) / x - 4.0D+00 * sv / s0 ) + by(1) = by1 + + else + + t1 = x - 0.25D+00 * pi + p0 = 1.0D+00 + q0 = -0.125D+00 / x + do k = 1, 4 + p0 = p0 + a(k) * x ** ( - 2 * k ) + q0 = q0 + b(k) * x ** ( - 2 * k - 1 ) + end do + cu = sqrt ( r2p / x ) + bj0 = cu * ( p0 * cos ( t1 ) - q0 * sin ( t1 ) ) + by0 = cu * ( p0 * sin ( t1 ) + q0 * cos ( t1 ) ) + bj(0) = bj0 + by(0) = by0 + t2 = x - 0.75D+00 * pi + p1 = 1.0D+00 + q1 = 0.375D+00 / x + do k = 1, 4 + p1 = p1 + a1(k) * x ** ( - 2 * k ) + q1 = q1 + b1(k) * x ** ( - 2 * k - 1 ) + end do + bj1 = cu * ( p1 * cos ( t2 ) - q1 * sin ( t2 ) ) + by1 = cu * ( p1 * sin ( t2 ) + q1 * cos ( t2 ) ) + bj(1) = bj1 + by(1) = by1 + do k = 2, nm + bjk = 2.0D+00 * ( k - 1.0D+00 ) / x * bj1 - bj0 + bj(k) = bjk + bj0 = bj1 + bj1 = bjk + end do + end if + + dj(0) = -bj(1) + do k = 1, nm + dj(k) = bj(k-1) - k / x * bj(k) + end do + + do k = 2, nm + byk = 2.0D+00 * ( k - 1.0D+00 ) * by1 / x - by0 + by(k) = byk + by0 = by1 + by1 = byk + end do + + dy(0) = -by(1) + do k = 1, nm + dy(k) = by(k-1) - k * by(k) / x + end do + + return +end +subroutine jyndd ( n, x, bjn, djn, fjn, byn, dyn, fyn ) + +!*****************************************************************************80 +! +!! JYNDD: Bessel functions Jn(x) and Yn(x), first and second derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 02 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) BJN, DJN, FJN, BYN, DYN, FYN, the values of +! Jn(x), Jn'(x), Jn"(x), Yn(x), Yn'(x), Yn"(x). +! + implicit none + + real ( kind = 8 ) bj(102) + real ( kind = 8 ) bjn + real ( kind = 8 ) byn + real ( kind = 8 ) bs + real ( kind = 8 ) by(102) + real ( kind = 8 ) djn + real ( kind = 8 ) dyn + real ( kind = 8 ) e0 + real ( kind = 8 ) ec + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) fjn + real ( kind = 8 ) fyn + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) mt + integer ( kind = 4 ) n + integer ( kind = 4 ) nt + real ( kind = 8 ) s1 + real ( kind = 8 ) su + real ( kind = 8 ) x + + do nt = 1, 900 + mt = int ( 0.5D+00 * log10 ( 6.28D+00 * nt ) & + - nt * log10 ( 1.36D+00 * abs ( x ) / nt ) ) + if ( 20 < mt ) then + exit + end if + end do + + m = nt + bs = 0.0D+00 + f0 = 0.0D+00 + f1 = 1.0D-35 + su = 0.0D+00 + do k = m, 0, -1 + f = 2.0D+00 * ( k + 1.0D+00 ) * f1 / x - f0 + if ( k <= n + 1 ) then + bj(k+1) = f + end if + if ( k == 2 * int ( k / 2 ) ) then + bs = bs + 2.0D+00 * f + if ( k /= 0 ) then + su = su + ( -1.0D+00 ) ** ( k / 2 ) * f / k + end if + end if + f0 = f1 + f1 = f + end do + + do k = 0, n + 1 + bj(k+1) = bj(k+1) / ( bs - f ) + end do + + bjn = bj(n+1) + ec = 0.5772156649015329D+00 + e0 = 0.3183098861837907D+00 + s1 = 2.0D+00 * e0 * ( log ( x / 2.0D+00 ) + ec ) * bj(1) + f0 = s1 - 8.0D+00 * e0 * su / ( bs - f ) + f1 = ( bj(2) * f0 - 2.0D+00 * e0 / x ) / bj(1) + + by(1) = f0 + by(2) = f1 + do k = 2, n + 1 + f = 2.0D+00 * ( k - 1.0D+00 ) * f1 / x - f0 + by(k+1) = f + f0 = f1 + f1 = f + end do + + byn = by(n+1) + djn = - bj(n+2) + n * bj(n+1) / x + dyn = - by(n+2) + n * by(n+1) / x + fjn = ( n * n / ( x * x ) - 1.0D+00 ) * bjn - djn / x + fyn = ( n * n / ( x * x ) - 1.0D+00 ) * byn - dyn / x + + return +end +subroutine jyv ( v, x, vm, bj, dj, by, dy ) + +!*****************************************************************************80 +! +!! JYV computes Bessel functions Jv(x) and Yv(x) and their derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 02 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order of Jv(x) and Yv(x). +! +! Input, real ( kind = 8 ) X, the argument of Jv(x) and Yv(x). +! +! Output, real ( kind = 8 ) VM, the highest order computed. +! +! Output, real ( kind = 8 ) BJ(0:N), DJ(0:N), BY(0:N), DY(0:N), +! the values of Jn+v0(x), Jn+v0'(x), Yn+v0(x), Yn+v0'(x). +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) a0 + real ( kind = 8 ) b + real ( kind = 8 ) bj(0:*) + real ( kind = 8 ) bju0 + real ( kind = 8 ) bju1 + real ( kind = 8 ) bjv0 + real ( kind = 8 ) bjv1 + real ( kind = 8 ) bjvl + real ( kind = 8 ) by(0:*) + real ( kind = 8 ) byv0 + real ( kind = 8 ) byv1 + real ( kind = 8 ) byvk + real ( kind = 8 ) ck + real ( kind = 8 ) cs + real ( kind = 8 ) cs0 + real ( kind = 8 ) cs1 + real ( kind = 8 ) dj(0:*) + real ( kind = 8 ) dy(0:*) + real ( kind = 8 ) ec + real ( kind = 8 ) el + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) f2 + real ( kind = 8 ) ga + real ( kind = 8 ) gb + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + integer ( kind = 4 ) l + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) n + real ( kind = 8 ) pi + real ( kind = 8 ) pv0 + real ( kind = 8 ) pv1 + real ( kind = 8 ) px + real ( kind = 8 ) qx + real ( kind = 8 ) r + real ( kind = 8 ) r0 + real ( kind = 8 ) r1 + real ( kind = 8 ) rp + real ( kind = 8 ) rp2 + real ( kind = 8 ) rq + real ( kind = 8 ) sk + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) vg + real ( kind = 8 ) vl + real ( kind = 8 ) vm + real ( kind = 8 ) vv + real ( kind = 8 ) w0 + real ( kind = 8 ) w1 + real ( kind = 8 ) x + real ( kind = 8 ) x2 + real ( kind = 8 ) xk + + el = 0.5772156649015329D+00 + pi = 3.141592653589793D+00 + rp2 = 0.63661977236758D+00 + x2 = x * x + n = int ( v ) + v0 = v - n + + if ( x < 1.0D-100 ) then + + do k = 0, n + bj(k) = 0.0D+00 + dj(k) = 0.0D+00 + by(k) = -1.0D+300 + dy(k) = 1.0D+300 + end do + + if ( v0 == 0.0D+00 ) then + bj(0) = 1.0D+00 + dj(1) = 0.5D+00 + else + dj(0) = 1.0D+300 + end if + vm = v + return + + end if + + if ( x <= 12.0D+00 ) then + + do l = 0, 1 + vl = v0 + l + bjvl = 1.0D+00 + r = 1.0D+00 + do k = 1, 40 + r = -0.25D+00 * r * x2 / ( k * ( k + vl ) ) + bjvl = bjvl + r + if ( abs ( r ) < abs ( bjvl ) * 1.0D-15 ) then + exit + end if + end do + + vg = 1.0D+00 + vl + call gamma ( vg, ga ) + a = ( 0.5D+00 * x ) ** vl / ga + + if ( l == 0 ) then + bjv0 = bjvl * a + else + bjv1 = bjvl * a + end if + + end do + + else + + if ( x < 35.0D+00 ) then + k0 = 11 + else if ( x < 50.0D+00 ) then + k0 = 10 + else + k0 = 8 + end if + + do j = 0, 1 + + vv = 4.0D+00 * ( j + v0 ) * ( j + v0 ) + px = 1.0D+00 + rp = 1.0D+00 + do k = 1, k0 + rp = -0.78125D-02 * rp & + * ( vv - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & + * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + / ( k * ( 2.0D+00 * k - 1.0D+00 ) * x2 ) + px = px + rp + end do + qx = 1.0D+00 + rq = 1.0D+00 + do k = 1, k0 + rq = -0.78125D-02 * rq & + * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + * ( vv - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & + / ( k * ( 2.0D+00 * k + 1.0D+00 ) * x2 ) + qx = qx + rq + end do + qx = 0.125D+00 * ( vv - 1.0D+00 ) * qx / x + xk = x - ( 0.5D+00 * ( j + v0 ) + 0.25D+00 ) * pi + a0 = sqrt ( rp2 / x ) + ck = cos ( xk ) + sk = sin ( xk ) + if ( j == 0 ) then + bjv0 = a0 * ( px * ck - qx * sk ) + byv0 = a0 * ( px * sk + qx * ck ) + else if ( j == 1 ) then + bjv1 = a0 * ( px * ck - qx * sk ) + byv1 = a0 * ( px * sk + qx * ck ) + end if + + end do + + end if + + bj(0) = bjv0 + bj(1) = bjv1 + dj(0) = v0 / x * bj(0) - bj(1) + dj(1) = - ( 1.0D+00 + v0 ) / x * bj(1) + bj(0) + + if ( 2 <= n .and. n <= int ( 0.9D+00 * x ) ) then + f0 = bjv0 + f1 = bjv1 + do k = 2, n + f = 2.0D+00 * ( k + v0 - 1.0D+00 ) / x * f1 - f0 + bj(k) = f + f0 = f1 + f1 = f + end do + else if ( 2 <= n ) then + m = msta1 ( x, 200 ) + if ( m < n ) then + n = m + else + m = msta2 ( x, n, 15 ) + end if + f2 = 0.0D+00 + f1 = 1.0D-100 + do k = m, 0, -1 + f = 2.0D+00 * ( v0 + k + 1.0D+00 ) / x * f1 - f2 + if ( k <= n ) then + bj(k) = f + end if + f2 = f1 + f1 = f + end do + + if ( abs ( bjv1 ) < abs ( bjv0 ) ) then + cs = bjv0 / f + else + cs = bjv1 / f2 + end if + do k = 0, n + bj(k) = cs * bj(k) + end do + end if + + do k = 2, n + dj(k) = - ( k + v0 ) / x * bj(k) + bj(k-1) + end do + + if ( x <= 12.0D+00 ) then + + if ( v0 /= 0.0D+00 ) then + + do l = 0, 1 + + vl = v0 + l + bjvl = 1.0D+00 + r = 1.0D+00 + do k = 1, 40 + r = -0.25D+00 * r * x2 / ( k * ( k - vl ) ) + bjvl = bjvl + r + if ( abs ( r ) < abs ( bjvl ) * 1.0D-15 ) then + exit + end if + end do + + vg = 1.0D+00 - vl + call gamma ( vg, gb ) + b = ( 2.0D+00 / x ) ** vl / gb + + if ( l == 0 ) then + bju0 = bjvl * b + else + bju1 = bjvl * b + end if + + end do + + pv0 = pi * v0 + pv1 = pi * ( 1.0D+00 + v0 ) + byv0 = ( bjv0 * cos ( pv0 ) - bju0 ) / sin ( pv0 ) + byv1 = ( bjv1 * cos ( pv1 ) - bju1 ) / sin ( pv1 ) + + else + + ec = log ( x / 2.0D+00 ) + el + cs0 = 0.0D+00 + w0 = 0.0D+00 + r0 = 1.0D+00 + do k = 1, 30 + w0 = w0 + 1.0D+00 / k + r0 = -0.25D+00 * r0 / ( k * k ) * x2 + cs0 = cs0 + r0 * w0 + end do + byv0 = rp2 * ( ec * bjv0 - cs0 ) + cs1 = 1.0D+00 + w1 = 0.0D+00 + r1 = 1.0D+00 + do k = 1, 30 + w1 = w1 + 1.0D+00 / k + r1 = -0.25D+00 * r1 / ( k * ( k + 1 ) ) * x2 + cs1 = cs1 + r1 * ( 2.0D+00 * w1 + 1.0D+00 / ( k + 1.0D+00 ) ) + end do + byv1 = rp2 * ( ec * bjv1 - 1.0D+00 / x - 0.25D+00 * x * cs1 ) + + end if + + end if + + by(0) = byv0 + by(1) = byv1 + do k = 2, n + byvk = 2.0D+00 * ( v0 + k - 1.0D+00 ) / x * byv1 - byv0 + by(k) = byvk + byv0 = byv1 + byv1 = byvk + end do + + dy(0) = v0 / x * by(0) - by(1) + do k = 1, n + dy(k) = - ( k + v0 ) / x * by(k) + by(k-1) + end do + + vm = n + v0 + + return +end +subroutine jyzo ( n, nt, rj0, rj1, ry0, ry1 ) + +!*****************************************************************************80 +! +!! JYZO computes the zeros of Bessel functions Jn(x), Yn(x) and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 28 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of the Bessel functions. +! +! Input, integer ( kind = 4 ) NT, the number of zeros. +! +! Output, real ( kind = 8 ) RJ0(NT), RJ1(NT), RY0(NT), RY1(NT), the zeros +! of Jn(x), Jn'(x), Yn(x), Yn'(x). +! + implicit none + + integer ( kind = 4 ) nt + + real ( kind = 8 ) bjn + real ( kind = 8 ) byn + real ( kind = 8 ) djn + real ( kind = 8 ) dyn + real ( kind = 8 ) fjn + real ( kind = 8 ) fyn + integer ( kind = 4 ) l + integer ( kind = 4 ) n + real ( kind = 8 ) n_r8 + real ( kind = 8 ) rj0(nt) + real ( kind = 8 ) rj1(nt) + real ( kind = 8 ) ry0(nt) + real ( kind = 8 ) ry1(nt) + real ( kind = 8 ) x + real ( kind = 8 ) x0 + + n_r8 = real ( n, kind = 8 ) + + if ( n <= 20 ) then + x = 2.82141D+00 + 1.15859D+00 * n_r8 + else + x = n + 1.85576D+00 * n_r8 ** 0.33333D+00 & + + 1.03315D+00 / n_r8 ** 0.33333D+00 + end if + + l = 0 + + do + + x0 = x + call jyndd ( n, x, bjn, djn, fjn, byn, dyn, fyn ) + x = x - bjn / djn + + if ( 1.0D-09 < abs ( x - x0 ) ) then + cycle + end if + + l = l + 1 + rj0(l) = x + x = x + 3.1416D+00 + ( 0.0972D+00 + 0.0679D+00 * n_r8 & + - 0.000354D+00 * n_r8 ** 2 ) / l + + if ( nt <= l ) then + exit + end if + + end do + + if ( n <= 20 ) then + x = 0.961587D+00 + 1.07703D+00 * n_r8 + else + x = n_r8 + 0.80861D+00 * n_r8 ** 0.33333D+00 & + + 0.07249D+00 / n_r8 ** 0.33333D+00 + end if + + if ( n == 0 ) then + x = 3.8317D+00 + end if + + l = 0 + + do + + x0 = x + call jyndd ( n, x, bjn, djn, fjn, byn, dyn, fyn ) + x = x - djn / fjn + if ( 1.0D-09 < abs ( x - x0 ) ) then + cycle + end if + l = l + 1 + rj1(l) = x + x = x + 3.1416D+00 + ( 0.4955D+00 + 0.0915D+00 * n_r8 & + - 0.000435D+00 * n_r8 ** 2 ) / l + + if ( nt <= l ) then + exit + end if + + end do + + if ( n <= 20 ) then + x = 1.19477D+00 + 1.08933D+00 * n_r8 + else + x = n_r8 + 0.93158D+00 * n_r8 ** 0.33333D+00 & + + 0.26035D+00 / n_r8 ** 0.33333D+00 + end if + + l = 0 + + do + + x0 = x + call jyndd ( n, x, bjn, djn, fjn, byn, dyn, fyn ) + x = x - byn / dyn + + if ( 1.0D-09 < abs ( x - x0 ) ) then + cycle + end if + + l = l + 1 + ry0(l) = x + x = x + 3.1416D+00 + ( 0.312D+00 + 0.0852D+00 * n_r8 & + - 0.000403D+00 * n_r8 ** 2 ) / l + + if ( nt <= l ) then + exit + end if + + end do + + if ( n <= 20 ) then + x = 2.67257D+00 + 1.16099D+00 * n_r8 + else + x = n_r8 + 1.8211D+00 * n_r8 ** 0.33333D+00 & + + 0.94001D+00 / n_r8 ** 0.33333D+00 + end if + + l = 0 + + do + + x0 = x + call jyndd ( n, x, bjn, djn, fjn, byn, dyn, fyn ) + x = x - dyn / fyn + + if ( 1.0D-09 < abs ( x - x0 ) ) then + cycle + end if + + l = l + 1 + ry1(l) = x + x = x + 3.1416D+00 + ( 0.197D+00 + 0.0643D+00 * n_r8 & + -0.000286D+00 * n_r8 ** 2 ) / l + + if ( nt <= l ) then + exit + end if + + end do + + return +end +subroutine klvna ( x, ber, bei, ger, gei, der, dei, her, hei ) + +!*****************************************************************************80 +! +!! KLVNA: Kelvin functions ber(x), bei(x), ker(x), and kei(x), and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 03 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) BER, BEI, GER, GEI, DER, DEI, HER, HEI, +! the values of ber x, bei x, ker x, kei x, ber'x, bei'x, ker'x, kei'x. +! + implicit none + + real ( kind = 8 ) bei + real ( kind = 8 ) ber + real ( kind = 8 ) cn0 + real ( kind = 8 ) cp0 + real ( kind = 8 ) cs + real ( kind = 8 ) dei + real ( kind = 8 ) der + real ( kind = 8 ) el + real ( kind = 8 ) eps + real ( kind = 8 ) fac + real ( kind = 8 ) gei + real ( kind = 8 ) ger + real ( kind = 8 ) gs + real ( kind = 8 ) hei + real ( kind = 8 ) her + integer ( kind = 4 ) k + integer ( kind = 4 ) km + integer ( kind = 4 ) m + real ( kind = 8 ) pi + real ( kind = 8 ) pn0 + real ( kind = 8 ) pn1 + real ( kind = 8 ) pp0 + real ( kind = 8 ) pp1 + real ( kind = 8 ) qn0 + real ( kind = 8 ) qn1 + real ( kind = 8 ) qp0 + real ( kind = 8 ) qp1 + real ( kind = 8 ) r + real ( kind = 8 ) r0 + real ( kind = 8 ) r1 + real ( kind = 8 ) rc + real ( kind = 8 ) rs + real ( kind = 8 ) sn0 + real ( kind = 8 ) sp0 + real ( kind = 8 ) ss + real ( kind = 8 ) x + real ( kind = 8 ) x2 + real ( kind = 8 ) x4 + real ( kind = 8 ) xc1 + real ( kind = 8 ) xc2 + real ( kind = 8 ) xd + real ( kind = 8 ) xe1 + real ( kind = 8 ) xe2 + real ( kind = 8 ) xt + + pi = 3.141592653589793D+00 + el = 0.5772156649015329D+00 + eps = 1.0D-15 + + if ( x == 0.0D+00 ) then + ber = 1.0D+00 + bei = 0.0D+00 + ger = 1.0D+300 + gei = -0.25D+00 * pi + der = 0.0D+00 + dei = 0.0D+00 + her = -1.0D+300 + hei = 0.0D+00 + return + end if + + x2 = 0.25D+00 * x * x + x4 = x2 * x2 + + if ( abs ( x ) < 10.0D+00 ) then + + ber = 1.0D+00 + r = 1.0D+00 + do m = 1, 60 + r = -0.25D+00 * r / ( m * m ) / ( 2.0D+00 * m - 1.0D+00 ) ** 2 * x4 + ber = ber + r + if ( abs ( r ) < abs ( ber ) * eps ) then + exit + end if + end do + + bei = x2 + r = x2 + do m = 1, 60 + r = -0.25D+00 * r / ( m * m ) / ( 2.0D+00 * m + 1.0D+00 ) ** 2 * x4 + bei = bei + r + if ( abs ( r ) < abs ( bei ) * eps ) then + exit + end if + end do + + ger = - ( log ( x / 2.0D+00 ) + el ) * ber + 0.25D+00 * pi * bei + r = 1.0D+00 + gs = 0.0D+00 + do m = 1, 60 + r = -0.25D+00 * r / ( m * m ) / ( 2.0D+00 * m - 1.0D+00 ) ** 2 * x4 + gs = gs + 1.0D+00 / ( 2.0D+00 * m - 1.0D+00 ) + 1.0D+00 / ( 2.0D+00 * m ) + ger = ger + r * gs + if ( abs ( r * gs ) < abs ( ger ) * eps ) then + exit + end if + end do + + gei = x2 - ( log ( x / 2.0D+00 ) + el ) * bei - 0.25D+00 * pi * ber + r = x2 + gs = 1.0D+00 + do m = 1, 60 + r = -0.25D+00 * r / ( m * m ) / ( 2.0D+00 * m + 1.0D+00 ) ** 2 * x4 + gs = gs + 1.0D+00 / ( 2.0D+00 * m ) + 1.0D+00 / ( 2.0D+00 * m + 1.0D+00 ) + gei = gei + r * gs + if ( abs ( r * gs ) < abs ( gei ) * eps ) then + exit + end if + end do + + der = -0.25D+00 * x * x2 + r = der + do m = 1, 60 + r = -0.25D+00 * r / m / ( m + 1.0D+00 ) & + / ( 2.0D+00 * m + 1.0D+00 ) ** 2 * x4 + der = der + r + if ( abs ( r ) < abs ( der ) * eps ) then + exit + end if + end do + + dei = 0.5D+00 * x + r = dei + do m = 1, 60 + r = -0.25D+00 * r / ( m * m ) / ( 2.0D+00 * m - 1.0D+00 ) & + / ( 2.0D+00 * m + 1.0D+00 ) * x4 + dei = dei + r + if ( abs ( r ) < abs ( dei ) * eps ) then + exit + end if + end do + + r = -0.25D+00 * x * x2 + gs = 1.5D+00 + her = 1.5D+00 * r - ber / x & + - ( log ( x / 2.0D+00 ) + el ) * der + 0.25D+00 * pi * dei + do m = 1, 60 + r = -0.25D+00 * r / m / ( m + 1.0D+00 ) & + / ( 2.0D+00 * m + 1.0D+00 ) ** 2 * x4 + gs = gs + 1.0D+00 / ( 2 * m + 1.0D+00 ) + 1.0D+00 & + / ( 2 * m + 2.0D+00 ) + her = her + r * gs + if ( abs ( r * gs ) < abs ( her ) * eps ) then + exit + end if + end do + + r = 0.5D+00 * x + gs = 1.0D+00 + hei = 0.5D+00 * x - bei / x & + - ( log ( x / 2.0D+00 ) + el ) * dei - 0.25D+00 * pi * der + do m = 1, 60 + r = -0.25D+00 * r / ( m * m ) / ( 2 * m - 1.0D+00 ) & + / ( 2 * m + 1.0D+00 ) * x4 + gs = gs + 1.0D+00 / ( 2.0D+00 * m ) + 1.0D+00 & + / ( 2 * m + 1.0D+00 ) + hei = hei + r * gs + if ( abs ( r * gs ) < abs ( hei ) * eps ) then + return + end if + end do + + else + + pp0 = 1.0D+00 + pn0 = 1.0D+00 + qp0 = 0.0D+00 + qn0 = 0.0D+00 + r0 = 1.0D+00 + + if ( abs ( x ) < 40.0D+00 ) then + km = 18 + else + km = 10 + end if + + fac = 1.0D+00 + do k = 1, km + fac = -fac + xt = 0.25D+00 * k * pi - int ( 0.125D+00 * k ) * 2.0D+00 * pi + cs = cos ( xt ) + ss = sin ( xt ) + r0 = 0.125D+00 * r0 * ( 2.0D+00 * k - 1.0D+00 ) ** 2 / k / x + rc = r0 * cs + rs = r0 * ss + pp0 = pp0 + rc + pn0 = pn0 + fac * rc + qp0 = qp0 + rs + qn0 = qn0 + fac * rs + end do + + xd = x / sqrt (2.0D+00 ) + xe1 = exp ( xd ) + xe2 = exp ( - xd ) + xc1 = 1.0D+00 / sqrt ( 2.0D+00 * pi * x ) + xc2 = sqrt ( 0.5D+00 * pi / x ) + cp0 = cos ( xd + 0.125D+00 * pi ) + cn0 = cos ( xd - 0.125D+00 * pi ) + sp0 = sin ( xd + 0.125D+00 * pi ) + sn0 = sin ( xd - 0.125D+00 * pi ) + ger = xc2 * xe2 * ( pn0 * cp0 - qn0 * sp0 ) + gei = xc2 * xe2 * ( -pn0 * sp0 - qn0 * cp0 ) + ber = xc1 * xe1 * ( pp0 * cn0 + qp0 * sn0 ) - gei / pi + bei = xc1 * xe1 * ( pp0 * sn0 - qp0 * cn0 ) + ger / pi + pp1 = 1.0D+00 + pn1 = 1.0D+00 + qp1 = 0.0D+00 + qn1 = 0.0D+00 + r1 = 1.0D+00 + fac = 1.0D+00 + + do k = 1, km + fac = -fac + xt = 0.25D+00 * k * pi - int ( 0.125D+00 * k ) * 2.0D+00 * pi + cs = cos ( xt ) + ss = sin ( xt ) + r1 = 0.125D+00 * r1 & + * ( 4.0D+00 - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / k / x + rc = r1 * cs + rs = r1 * ss + pp1 = pp1 + fac * rc + pn1 = pn1 + rc + qp1 = qp1 + fac * rs + qn1 = qn1 + rs + end do + + her = xc2 * xe2 * ( - pn1 * cn0 + qn1 * sn0 ) + hei = xc2 * xe2 * ( pn1 * sn0 + qn1 * cn0 ) + der = xc1 * xe1 * ( pp1 * cp0 + qp1 * sp0 ) - hei / pi + dei = xc1 * xe1 * ( pp1 * sp0 - qp1 * cp0 ) + her / pi + + end if + + return +end +subroutine klvnb ( x, ber, bei, ger, gei, der, dei, her, hei ) + +!*****************************************************************************80 +! +!! KLVNB: Kelvin functions ber(x), bei(x), ker(x), and kei(x), and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 03 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) BER, BEI, GER, GEI, DER, DEI, HER, HEI, +! the values of ber x, bei x, ker x, kei x, ber'x, bei'x, ker'x, kei'x. +! + implicit none + + real ( kind = 8 ) bei + real ( kind = 8 ) ber + real ( kind = 8 ) csn + real ( kind = 8 ) csp + real ( kind = 8 ) dei + real ( kind = 8 ) der + real ( kind = 8 ) fxi + real ( kind = 8 ) fxr + real ( kind = 8 ) gei + real ( kind = 8 ) ger + real ( kind = 8 ) hei + real ( kind = 8 ) her + integer ( kind = 4 ) l + real ( kind = 8 ) pi + real ( kind = 8 ) pni + real ( kind = 8 ) pnr + real ( kind = 8 ) ppi + real ( kind = 8 ) ppr + real ( kind = 8 ) ssn + real ( kind = 8 ) ssp + real ( kind = 8 ) t + real ( kind = 8 ) t2 + real ( kind = 8 ) tni + real ( kind = 8 ) tnr + real ( kind = 8 ) tpi + real ( kind = 8 ) tpr + real ( kind = 8 ) u + real ( kind = 8 ) v + real ( kind = 8 ) x + real ( kind = 8 ) yc1 + real ( kind = 8 ) yc2 + real ( kind = 8 ) ye1 + real ( kind = 8 ) ye2 + real ( kind = 8 ) yd + + pi = 3.141592653589793D+00 + + if ( x == 0.0D+00 ) then + + ber = 1.0D+00 + bei = 0.0D+00 + ger = 1.0D+300 + gei = -0.25D+00 * pi + der = 0.0D+00 + dei = 0.0D+00 + her = -1.0D+300 + hei = 0.0D+00 + + else if ( x < 8.0D+00 ) then + + t = x / 8.0D+00 + t2 = t * t + u = t2 * t2 + + ber = (((((( & + - 0.901D-05 * u & + + 0.122552D-02 ) * u & + - 0.08349609D+00 ) * u & + + 2.64191397D+00 ) * u & + - 32.36345652D+00 ) * u & + + 113.77777774D+00 ) * u & + - 64.0D+00 ) * u & + + 1.0D+00 + + bei = t * t * (((((( & + 0.11346D-03 * u & + - 0.01103667D+00 ) * u & + + 0.52185615D+00 ) * u & + - 10.56765779D+00 ) * u & + + 72.81777742D+00 ) * u & + - 113.77777774D+00 ) * u & + + 16.0D+00 ) + + ger = (((((( & + - 0.2458D-04 * u & + + 0.309699D-02 ) * u & + - 0.19636347D+00 ) * u & + + 5.65539121D+00 ) * u & + - 60.60977451D+00 ) * u & + + 171.36272133D+00 ) * u & + - 59.05819744D+00 ) * u & + - 0.57721566D+00 + + ger = ger - log ( 0.5D+00 * x ) * ber + 0.25D+00 * pi * bei + + gei = t2 * (((((( & + 0.29532D-03 * u & + - 0.02695875D+00 ) * u & + + 1.17509064D+00 ) * u & + - 21.30060904D+00 ) * u & + + 124.2356965D+00 ) * u & + - 142.91827687D+00 ) * u & + + 6.76454936D+00 ) + + gei = gei - log ( 0.5D+00 * x ) * bei - 0.25D+00 * pi * ber + + der = x * t2 * (((((( & + - 0.394D-05 * u & + + 0.45957D-03 ) * u & + - 0.02609253D+00 ) * u & + + 0.66047849D+00 ) * u & + - 6.0681481D+00 ) * u & + + 14.22222222D+00 ) * u & + - 4.0D+00 ) + + dei = x * (((((( & + 0.4609D-04 * u & + - 0.379386D-02 ) * u & + + 0.14677204D+00 ) * u & + - 2.31167514D+00 ) * u & + + 11.37777772D+00 ) * u & + - 10.66666666D+00 ) * u & + + 0.5D+00 ) + + her = x * t2 * (((((( & + - 0.1075D-04 * u & + + 0.116137D-02 ) * u & + - 0.06136358D+00 ) * u & + + 1.4138478D+00 ) * u & + - 11.36433272D+00 ) * u & + + 21.42034017D+00 ) * u & + - 3.69113734D+00 ) + + her = her - log ( 0.5D+00 * x ) * der - ber / x & + + 0.25D+00 * pi * dei + + hei = x * (((((( & + 0.11997D-03 * u & + - 0.926707D-02 ) * u & + + 0.33049424D+00 ) * u & + - 4.65950823D+00 ) * u & + + 19.41182758D+00 ) * u & + - 13.39858846D+00 ) * u & + + 0.21139217D+00 ) + + hei = hei - log ( 0.5D+00 * x ) * dei - bei / x & + - 0.25D+00 * pi * der + + else + + t = 8.0D+00 / x + + do l = 1, 2 + + v = ( -1.0D+00 ) ** l * t + + tpr = (((( & + 0.6D-06 * v & + - 0.34D-05 ) * v & + - 0.252D-04 ) * v & + - 0.906D-04 ) * v * v & + + 0.0110486D+00 ) * v + + tpi = (((( & + 0.19D-05 * v & + + 0.51D-05 ) * v * v & + - 0.901D-04 ) * v & + - 0.9765D-03 ) * v & + - 0.0110485D+00 ) * v & + - 0.3926991D+00 + + if ( l == 1 ) then + tnr = tpr + tni = tpi + end if + + end do + + yd = x / sqrt ( 2.0D+00 ) + ye1 = exp ( yd + tpr ) + ye2 = exp ( - yd + tnr ) + yc1 = 1.0D+00 / sqrt ( 2.0D+00 * pi * x ) + yc2 = sqrt ( pi / ( 2.0D+00 * x ) ) + csp = cos ( yd + tpi ) + ssp = sin ( yd + tpi ) + csn = cos ( - yd + tni ) + ssn = sin ( - yd + tni ) + ger = yc2 * ye2 * csn + gei = yc2 * ye2 * ssn + fxr = yc1 * ye1 * csp + fxi = yc1 * ye1 * ssp + ber = fxr - gei / pi + bei = fxi + ger / pi + + do l = 1, 2 + + v = ( -1.0D+00 ) ** l * t + + ppr = ((((( & + 0.16D-05 * v & + + 0.117D-04 ) * v & + + 0.346D-04 ) * v & + + 0.5D-06 ) * v & + - 0.13813D-02 ) * v & + - 0.0625001D+00 ) * v & + + 0.7071068D+00 + + ppi = ((((( & + - 0.32D-05 * v & + - 0.24D-05 ) * v & + + 0.338D-04 ) * v & + + 0.2452D-03 ) * v & + + 0.13811D-02 ) * v & + - 0.1D-06 ) * v & + + 0.7071068D+00 + + if ( l == 1 ) then + pnr = ppr + pni = ppi + end if + + end do + + her = gei * pni - ger * pnr + hei = - ( gei * pnr + ger * pni ) + der = fxr * ppr - fxi * ppi - hei / pi + dei = fxi * ppr + fxr * ppi + her / pi + + end if + + return +end +subroutine klvnzo ( nt, kd, zo ) + +!*****************************************************************************80 +! +!! KLVNZO computes zeros of the Kelvin functions. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 15 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) NT, the number of zeros. +! +! Input, integer ( kind = 4 ) KD, the function code. +! 1 for ber x, +! 2 for bei x, +! 3 for ker x, +! 4 for kei x, +! 5 for ber' x, +! 6 for bei' x, +! 7 for ker' x, +! 8 for kei' x. +! +! Output, real ( kind = 8 ) ZO(NT), the zeros of the given Kelvin function. +! + implicit none + + integer ( kind = 4 ) nt + + real ( kind = 8 ) bei + real ( kind = 8 ) ber + real ( kind = 8 ) ddi + real ( kind = 8 ) ddr + real ( kind = 8 ) dei + real ( kind = 8 ) der + real ( kind = 8 ) gdi + real ( kind = 8 ) gdr + real ( kind = 8 ) gei + real ( kind = 8 ) ger + real ( kind = 8 ) hei + real ( kind = 8 ) her + integer ( kind = 4 ) kd + integer ( kind = 4 ) m + real ( kind = 8 ) rt + real ( kind = 8 ) rt0(8) + real ( kind = 8 ) zo(nt) + + rt0(1) = 2.84891D+00 + rt0(2) = 5.02622D+00 + rt0(3) = 1.71854D+00 + rt0(4) = 3.91467D+00 + rt0(5) = 6.03871D+00 + rt0(6) = 3.77268D+00 + rt0(7) = 2.66584D+00 + rt0(8) = 4.93181D+00 + + rt = rt0(kd) + + do m = 1, nt + + do + + call klvna ( rt, ber, bei, ger, gei, der, dei, her, hei ) + + if ( kd == 1 ) then + rt = rt - ber / der + else if ( kd == 2 ) then + rt = rt - bei / dei + else if ( kd == 3 ) then + rt = rt - ger / her + else if ( kd == 4 ) then + rt = rt - gei / hei + else if ( kd == 5 ) then + ddr = - bei - der / rt + rt = rt - der / ddr + else if ( kd == 6 ) then + ddi = ber - dei / rt + rt = rt - dei / ddi + else if ( kd == 7 ) then + gdr = - gei - her / rt + rt = rt - her / gdr + else + gdi = ger - hei / rt + rt = rt - hei / gdi + end if + + if ( abs ( rt - rt0(kd) ) <= 5.0D-10 ) then + exit + end if + + rt0(kd) = rt + + end do + + zo(m) = rt + rt = rt + 4.44D+00 + + end do + + return +end +subroutine kmn ( m, n, c, cv, kd, df, dn, ck1, ck2 ) + +!*****************************************************************************80 +! +!! KMN: expansion coefficients of prolate or oblate spheroidal functions. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 02 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... +! +! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... +! +! Input, real ( kind = 8 ) C, spheroidal parameter. +! +! Input, real ( kind = 8 ) CV, the characteristic value. +! +! Input, integer ( kind = 4 ) KD, the function code. +! 1, the prolate function. +! -1, the oblate function. +! +! Input, real ( kind = 8 ) DF(*), the expansion coefficients. +! + implicit none + + real ( kind = 8 ) c + real ( kind = 8 ) ck1 + real ( kind = 8 ) ck2 + real ( kind = 8 ) cs + real ( kind = 8 ) cv + real ( kind = 8 ) df(200) + real ( kind = 8 ) dn(200) + real ( kind = 8 ) dnp + real ( kind = 8 ) g0 + real ( kind = 8 ) gk0 + real ( kind = 8 ) gk1 + real ( kind = 8 ) gk2 + real ( kind = 8 ) gk3 + integer ( kind = 4 ) i + integer ( kind = 4 ) ip + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) kd + integer ( kind = 4 ) l + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nm + integer ( kind = 4 ) nm1 + integer ( kind = 4 ) nn + real ( kind = 8 ) r + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) r3 + real ( kind = 8 ) r4 + real ( kind = 8 ) r5 + real ( kind = 8 ) rk(200) + real ( kind = 8 ) sa0 + real ( kind = 8 ) sb0 + real ( kind = 8 ) su0 + real ( kind = 8 ) sw + real ( kind = 8 ) t + real ( kind = 8 ) tp(200) + real ( kind = 8 ) u(200) + real ( kind = 8 ) v(200) + real ( kind = 8 ) w(200) + + nm = 25 + int ( 0.5D+00 * ( n - m ) + c ) + nn = nm + m + cs = c * c * kd + + if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then + ip = 0 + else + ip = 1 + end if + + do i = 1, nn + 3 + + if ( ip == 0 ) then + k = - 2 * ( i - 1 ) + else + k = - ( 2 * i - 3 ) + end if + + gk0 = 2.0D+00 * m + k + gk1 = ( m + k ) * ( m + k + 1.0D+00 ) + gk2 = 2.0D+00 * ( m + k ) - 1.0D+00 + gk3 = 2.0D+00 * ( m + k ) + 3.0D+00 + u(i) = gk0 * ( gk0 - 1.0D+00 ) * cs / ( gk2 * ( gk2 + 2.0D+00 ) ) + v(i) = gk1 - cv + ( 2.0D+00 * ( gk1 - m * m ) - 1.0D+00 ) * cs & + / ( gk2 * gk3 ) + w(i) = ( k + 1.0D+00 ) * ( k + 2.0D+00 ) * cs / ( ( gk2 + 2.0D+00 ) * gk3 ) + + end do + + do k = 1, m + t = v(m+1) + do l = 0, m - k - 1 + t = v(m-l) - w(m-l+1) * u(m-l) / t + end do + rk(k) = -u(k) / t + end do + + r = 1.0D+00 + do k = 1, m + r = r * rk(k) + dn(k) = df(1) * r + end do + + tp(nn) = v(nn+1) + do k = nn - 1, m + 1,-1 + tp(k) = v(k+1) - w(k+2) * u(k+1) / tp(k+1) + if ( m + 1 < k ) then + rk(k) = -u(k) / tp(k) + end if + end do + + if ( m == 0 ) then + dnp = df(1) + else + dnp = dn(m) + end if + + dn(m+1) = ( - 1.0D+00 ) ** ip * dnp * cs & + / ( ( 2.0D+00 * m - 1.0D+00 ) & + * ( 2.0D+00 * m + 1.0D+00 - 4.0D+00 * ip ) * tp(m+1) ) + do k = m + 2, nn + dn(k) = rk(k) * dn(k-1) + end do + + r1 = 1.0D+00 + do j = 1, ( n + m + ip ) / 2 + r1 = r1 * ( j + 0.5D+00 * ( n + m + ip ) ) + end do + nm1 = ( n - m ) / 2 + r = 1.0D+00 + do j = 1, 2 * m + ip + r = r * j + end do + su0 = r * df(1) + + do k = 2, nm + r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & + / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) + su0 = su0 + r * df(k) + if ( nm1 < k .and. & + abs ( ( su0 - sw ) / su0 ) < 1.0D-14 ) then + exit + end if + sw = su0 + end do + + if ( kd /= 1 ) then + + r2 = 1.0D+00 + do j = 1,m + r2 = 2.0D+00 * c * r2 * j + end do + r3 = 1.0D+00 + do j = 1, ( n - m - ip ) / 2 + r3 = r3 * j + end do + sa0 = ( 2.0D+00 * ( m + ip ) + 1.0D+00 ) * r1 & + / ( 2.0D+00 ** n * c ** ip * r2 * r3 * df(1) ) + ck1 = sa0 * su0 + + if ( kd == -1 ) then + return + end if + + end if + + r4 = 1.0D+00 + do j = 1, ( n - m - ip ) / 2 + r4 = 4.0D+00 * r4 * j + end do + r5 = 1.0D+00 + do j = 1, m + r5 = r5 * ( j + m ) / c + end do + + if ( m == 0 ) then + g0 = df(1) + else + g0 = dn(m) + end if + + sb0 = ( ip + 1.0D+00 ) * c ** ( ip + 1 ) & + / ( 2.0D+00 * ip * ( m - 2.0D+00 ) + 1.0D+00 ) & + / ( 2.0D+00 * m - 1.0D+00 ) + + ck2 = ( -1 ) ** ip * sb0 * r4 * r5 * g0 / r1 * su0 + + return +end +subroutine lagzo ( n, x, w ) + +!*****************************************************************************80 +! +!! LAGZO computes zeros of the Laguerre polynomial, and integration weights. +! +! Discussion: +! +! This procedure computes the zeros of Laguerre polynomial Ln(x) in the +! interval [0,ì], and the corresponding weighting coefficients for +! Gauss-Laguerre integration. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 07 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of the Laguerre polynomial. +! +! Output, real ( kind = 8 ) X(N), the zeros of the Laguerre polynomial. +! +! Output, real ( kind = 8 ) W(N), the weighting coefficients. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) fd + real ( kind = 8 ) gd + real ( kind = 8 ) hn + integer ( kind = 4 ) i + integer ( kind = 4 ) it + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) nr + real ( kind = 8 ) p + real ( kind = 8 ) pd + real ( kind = 8 ) pf + real ( kind = 8 ) q + real ( kind = 8 ) w(n) + real ( kind = 8 ) wp + real ( kind = 8 ) x(n) + real ( kind = 8 ) z + real ( kind = 8 ) z0 + + hn = 1.0D+00 / real ( n, kind = 8 ) + + do nr = 1, n + + if ( nr == 1 ) then + z = hn + else + z = x(nr-1) + hn * nr ** 1.27D+00 + end if + + it = 0 + + do + + it = it + 1 + z0 = z + p = 1.0D+00 + do i = 1, nr - 1 + p = p * ( z - x(i) ) + end do + + f0 = 1.0D+00 + f1 = 1.0D+00 - z + do k = 2, n + pf = (( 2.0D+00 * k - 1.0D+00 - z ) * f1 & + - ( k - 1.0D+00 ) * f0 ) / k + pd = k / z * ( pf - f1 ) + f0 = f1 + f1 = pf + end do + + fd = pf / p + + q = 0.0D+00 + do i = 1, nr - 1 + wp = 1.0D+00 + do j = 1, nr - 1 + if ( j /= i ) then + wp = wp * ( z - x(j) ) + end if + end do + q = q + wp + end do + + gd = ( pd - q * fd ) / p + z = z - fd / gd + + if ( 40 < it .or. abs ( ( z - z0 ) / z ) <= 1.0D-15 ) then + exit + end if + + end do + + x(nr) = z + w(nr) = 1.0D+00 / ( z * pd * pd ) + + end do + + return +end +subroutine lamn ( n, x, nm, bl, dl ) + +!*****************************************************************************80 +! +!! LAMN computes lambda functions and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 14 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, real ( kind = 8 ) BL(0:N), DL(0:N), the +! value of the lambda function and its derivative of orders 0 through N. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) bg + real ( kind = 8 ) bk + real ( kind = 8 ) bl(0:n) + real ( kind = 8 ) bs + real ( kind = 8 ) dl(0:n) + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + integer ( kind = 4 ) i + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) r + real ( kind = 8 ) r0 + real ( kind = 8 ) uk + real ( kind = 8 ) x + real ( kind = 8 ) x2 + + nm = n + + if ( abs ( x ) < 1.0D-100 ) then + do k = 0, n + bl(k) = 0.0D+00 + dl(k) = 0.0D+00 + end do + bl(0) = 1.0D+00 + dl(1) = 0.5D+00 + return + end if + + if ( x <= 12.0D+00 ) then + + x2 = x * x + + do k = 0, n + bk = 1.0D+00 + r = 1.0D+00 + do i = 1, 50 + r = -0.25D+00 * r * x2 / ( i * ( i + k ) ) + bk = bk + r + if ( abs ( r ) < abs ( bk ) * 1.0D-15 ) then + exit + end if + end do + + bl(k) = bk + if ( 1 <= k ) then + dl(k-1) = - 0.5D+00 * x / k * bk + end if + + end do + + uk = 1.0D+00 + r = 1.0D+00 + do i = 1, 50 + r = -0.25D+00 * r * x2 / ( i * ( i + n + 1.0D+00 ) ) + uk = uk + r + if ( abs ( r ) < abs ( uk ) * 1.0D-15 ) then + exit + end if + end do + + dl(n) = -0.5D+00 * x / ( n + 1.0D+00 ) * uk + return + + end if + + if ( n == 0 ) then + nm = 1 + end if + + m = msta1 ( x, 200 ) + + if ( m < nm ) then + nm = m + else + m = msta2 ( x, nm, 15 ) + end if + + bs = 0.0D+00 + f0 = 0.0D+00 + f1 = 1.0D-100 + do k = m, 0, -1 + f = 2.0D+00 * ( k + 1.0D+00 ) * f1 / x - f0 + if ( k <= nm ) then + bl(k) = f + end if + if ( k == 2 * int ( k / 2 ) ) then + bs = bs + 2.0D+00 * f + end if + f0 = f1 + f1 = f + end do + + bg = bs - f + do k = 0, nm + bl(k) = bl(k) / bg + end do + + r0 = 1.0D+00 + do k = 1, nm + r0 = 2.0D+00 * r0 * k / x + bl(k) = r0 * bl(k) + end do + + dl(0) = -0.5D+00 * x * bl(1) + do k = 1, nm + dl(k) = 2.0D+00 * k / x * ( bl(k-1) - bl(k) ) + end do + + return +end +subroutine lamv ( v, x, vm, vl, dl ) + +!*****************************************************************************80 +! +!! LAMV computes lambda functions and derivatives of arbitrary order. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 31 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) VM, the highest order computed. +! +! Output, real ( kind = 8 ) VL(0:*), DL(0:*), the Lambda function and +! derivative, of orders N+V0. +! + implicit none + + real ( kind = 8 ) v + + real ( kind = 8 ) a0 + real ( kind = 8 ) bjv0 + real ( kind = 8 ) bjv1 + real ( kind = 8 ) bk + real ( kind = 8 ) ck + real ( kind = 8 ) cs + real ( kind = 8 ) dl(0:int(v)) + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) f2 + real ( kind = 8 ) fac + real ( kind = 8 ) ga + integer ( kind = 4 ) i + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) n + real ( kind = 8 ) pi + real ( kind = 8 ) px + real ( kind = 8 ) qx + real ( kind = 8 ) r + real ( kind = 8 ) r0 + real ( kind = 8 ) rc + real ( kind = 8 ) rp + real ( kind = 8 ) rp2 + real ( kind = 8 ) rq + real ( kind = 8 ) sk + real ( kind = 8 ) uk + real ( kind = 8 ) v0 + real ( kind = 8 ) vk + real ( kind = 8 ) vl(0:int(v)) + real ( kind = 8 ) vm + real ( kind = 8 ) vv + real ( kind = 8 ) x + real ( kind = 8 ) x2 + real ( kind = 8 ) xk + + pi = 3.141592653589793D+00 + rp2 = 0.63661977236758D+00 + x = abs ( x ) + x2 = x * x + n = int ( v ) + v0 = v - n + vm = v + + if ( x <= 12.0D+00 ) then + + do k = 0, n + + vk = v0 + k + bk = 1.0D+00 + r = 1.0D+00 + + do i = 1, 50 + r = -0.25D+00 * r * x2 / ( i * ( i + vk ) ) + bk = bk + r + if ( abs ( r ) < abs ( bk ) * 1.0D-15 ) then + exit + end if + end do + + vl(k) = bk + uk = 1.0D+00 + r = 1.0D+00 + do i = 1, 50 + r = -0.25D+00 * r * x2 / ( i * ( i + vk + 1.0D+00 )) + uk = uk + r + if ( abs ( r ) < abs ( uk ) * 1.0D-15 ) then + exit + end if + end do + + dl(k) = - 0.5D+00 * x / ( vk + 1.0D+00 ) * uk + + end do + + return + + end if + + if ( x < 35.0D+00 ) then + k0 = 11 + else if ( x < 50.0D+00 ) then + k0 = 10 + else + k0 = 8 + end if + + do j = 0, 1 + vv = 4.0D+00 * ( j + v0 ) * ( j + v0 ) + px = 1.0D+00 + rp = 1.0D+00 + do k = 1, k0 + rp = - 0.78125D-02 * rp * ( vv - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & + * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + / ( k * ( 2.0 * k - 1.0D+00 ) * x2 ) + px = px + rp + end do + qx = 1.0D+00 + rq = 1.0D+00 + do k = 1, k0 + rq = - 0.78125D-02 * rq * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + * ( vv - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & + / ( k * ( 2.0D+00 * k + 1.0D+00 ) * x2 ) + qx = qx + rq + end do + qx = 0.125D+00 * ( vv - 1.0D+00 ) * qx / x + xk = x - ( 0.5D+00 * ( j + v0 ) + 0.25D+00 ) * pi + a0 = sqrt ( rp2 / x ) + ck = cos ( xk ) + sk = sin ( xk ) + if ( j == 0 ) then + bjv0 = a0 * ( px * ck - qx * sk ) + else + bjv1 = a0 * ( px * ck - qx * sk ) + end if + end do + + if ( v0 == 0.0D+00 ) then + ga = 1.0D+00 + else + call gam0 ( v0, ga ) + ga = v0 * ga + end if + + fac = ( 2.0D+00 / x ) ** v0 * ga + vl(0) = bjv0 + dl(0) = - bjv1 + v0 / x * bjv0 + vl(1) = bjv1 + dl(1) = bjv0 - ( 1.0D+00 + v0 ) / x * bjv1 + r0 = 2.0D+00 * ( 1.0D+00 + v0 ) / x + + if ( n <= 1 ) then + vl(0) = fac * vl(0) + dl(0) = fac * dl(0) - v0 / x * vl(0) + vl(1) = fac * r0 * vl(1) + dl(1) = fac * r0 * dl(1) - ( 1.0D+00 + v0 ) / x * vl(1) + return + end if + + if ( 2 <= n .and. n <= int ( 0.9D+00 * x ) ) then + + f0 = bjv0 + f1 = bjv1 + do k = 2, n + f = 2.0D+00 * ( k + v0 - 1.0D+00 ) / x * f1 - f0 + f0 = f1 + f1 = f + vl(k) = f + end do + + else if ( 2 <= n ) then + + m = msta1 ( x, 200 ) + if ( m < n ) then + n = m + else + m = msta2 ( x, n, 15 ) + end if + f2 = 0.0D+00 + f1 = 1.0D-100 + do k = m, 0, -1 + f = 2.0D+00 * ( v0 + k + 1.0D+00 ) / x * f1 - f2 + if ( k <= n ) then + vl(k) = f + end if + f2 = f1 + f1 = f + end do + + if ( abs ( bjv0 ) <= abs ( bjv1 ) ) then + cs = bjv1 / f2 + else + cs = bjv0 / f + end if + + do k = 0, n + vl(k) = cs * vl(k) + end do + + end if + + vl(0) = fac * vl(0) + do j = 1, n + rc = fac * r0 + vl(j) = rc * vl(j) + dl(j-1) = - 0.5D+00 * x / ( j + v0 ) * vl(j) + r0 = 2.0D+00 * ( j + v0 + 1 ) / x * r0 + end do + dl(n) = 2.0D+00 * ( v0 + n ) * ( vl(n-1) - vl(n) ) / x + vm = n + v0 + + return +end +subroutine legzo ( n, x, w ) + +!*****************************************************************************80 +! +!! LEGZO computes the zeros of Legendre polynomials, and integration weights. +! +! Discussion: +! +! This procedure computes the zeros of Legendre polynomial Pn(x) in the +! interval [-1,1], and the corresponding weighting coefficients for +! Gauss-Legendre integration. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 13 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of the polynomial. +! +! Output, real ( kind = 8 ) X(N), W(N), the zeros of the polynomial, +! and the corresponding weights. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) fd + real ( kind = 8 ) gd + integer ( kind = 4 ) i + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) n0 + integer ( kind = 4 ) nr + real ( kind = 8 ) p + real ( kind = 8 ) pd + real ( kind = 8 ) pf + real ( kind = 8 ) q + real ( kind = 8 ) w(n) + real ( kind = 8 ) wp + real ( kind = 8 ) x(n) + real ( kind = 8 ) z + real ( kind = 8 ) z0 + + n0 = ( n + 1 ) / 2 + + do nr = 1, n0 + + z = cos ( 3.1415926D+00 * ( nr - 0.25D+00 ) / n ) + + do + + z0 = z + p = 1.0D+00 + do i = 1, nr - 1 + p = p * ( z - x(i)) + end do + f0 = 1.0D+00 + if ( nr == n0 .and. n /= 2 * int ( n / 2 ) ) then + z = 0.0D+00 + end if + f1 = z + do k = 2, n + pf = ( 2.0D+00 - 1.0D+00 / k ) * z * f1 & + - ( 1.0D+00 - 1.0D+00 / k ) * f0 + pd = k * ( f1 - z * pf ) / ( 1.0D+00 - z * z ) + f0 = f1 + f1 = pf + end do + + if ( z == 0.0D+00 ) then + exit + end if + + fd = pf / p + q = 0.0D+00 + do i = 1, nr - 1 + wp = 1.0D+00 + do j = 1, nr - 1 + if ( j /= i ) then + wp = wp * ( z - x(j) ) + end if + end do + q = q + wp + end do + gd = ( pd - q * fd ) / p + z = z - fd / gd + + if ( abs ( z - z0 ) < abs ( z ) * 1.0D-15 ) then + exit + end if + + end do + + x(nr) = z + x(n+1-nr) = - z + w(nr) = 2.0D+00 / ( ( 1.0D+00 - z * z ) * pd * pd ) + w(n+1-nr) = w(nr) + + end do + + return +end +subroutine lgama ( kf, x, gl ) + +!*****************************************************************************80 +! +!! LGAMA computes the gamma function or its logarithm. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 15 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KF, the argument code. +! 1, for gamma(x); +! 2, for ln(gamma(x)). +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) GL, the function value. +! + implicit none + + real ( kind = 8 ), save, dimension ( 10 ) :: a = (/ & + 8.333333333333333D-02, & + -2.777777777777778D-03, & + 7.936507936507937D-04, & + -5.952380952380952D-04, & + 8.417508417508418D-04, & + -1.917526917526918D-03, & + 6.410256410256410D-03, & + -2.955065359477124D-02, & + 1.796443723688307D-01, & + -1.39243221690590D+00 /) + real ( kind = 8 ) gl + real ( kind = 8 ) gl0 + integer ( kind = 4 ) k + integer ( kind = 4 ) kf + integer ( kind = 4 ) n + real ( kind = 8 ) x + real ( kind = 8 ) x0 + real ( kind = 8 ) x2 + real ( kind = 8 ) xp + + x0 = x + + if ( x == 1.0D+00 .or. x == 2.0D+00 ) then + gl = 0.0D+00 + if ( kf == 1 ) then + gl = 1.0D+00 + end if + return + else if ( x <= 7.0D+00 ) then + n = int ( 7.0D+00 - x ) + x0 = x + n + end if + + x2 = 1.0D+00 / ( x0 * x0 ) + xp = 6.283185307179586477D+00 + gl0 = a(10) + + do k = 9, 1, -1 + gl0 = gl0 * x2 + a(k) + end do + + gl = gl0 / x0 + 0.5D+00 * log ( xp ) + ( x0 - 0.5D+00 ) * log ( x0 ) - x0 + + if ( x <= 7.0D+00 ) then + do k = 1, n + gl = gl - log ( x0 - 1.0D+00 ) + x0 = x0 - 1.0D+00 + end do + end if + + if ( kf == 1 ) then + gl = exp ( gl ) + end if + + return +end +subroutine lpmn ( mm, m, n, x, pm, pd ) + +!*****************************************************************************80 +! +!! LPMN computes associated Legendre functions Pmn(X) and derivatives P'mn(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 19 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) MM, the leading dimension of PM and PD. +! +! Input, integer ( kind = 4 ) M, the order of Pmn(x). +! +! Input, integer ( kind = 4 ) N, the degree of Pmn(x). +! +! Input, real ( kind = 8 ) X, the argument of Pmn(x). +! +! Output, real ( kind = 8 ) PM(0:MM,0:N), PD(0:MM,0:N), the +! values of Pmn(x) and Pmn'(x). +! + implicit none + + integer ( kind = 4 ) mm + integer ( kind = 4 ) n + + integer ( kind = 4 ) i + integer ( kind = 4 ) j + integer ( kind = 4 ) ls + integer ( kind = 4 ) m + real ( kind = 8 ) pd(0:mm,0:n) + real ( kind = 8 ) pm(0:mm,0:n) + real ( kind = 8 ) x + real ( kind = 8 ) xq + real ( kind = 8 ) xs + + do i = 0, n + do j = 0, m + pm(j,i) = 0.0D+00 + pd(j,i) = 0.0D+00 + end do + end do + + pm(0,0) = 1.0D+00 + + if ( abs ( x ) == 1.0D+00 ) then + + do i = 1, n + pm(0,i) = x ** i + pd(0,i) = 0.5D+00 * i * ( i + 1.0D+00 ) * x ** ( i + 1 ) + end do + + do j = 1, n + do i = 1, m + if ( i == 1 ) then + pd(i,j) = 1.0D+300 + else if ( i == 2 ) then + pd(i,j) = -0.25D+00 * ( j + 2 ) * ( j + 1 ) * j & + * ( j - 1 ) * x ** ( j + 1 ) + end if + end do + end do + + return + + end if + + if ( 1.0D+00 < abs ( x ) ) then + ls = -1 + else + ls = +1 + end if + + xq = sqrt ( ls * ( 1.0D+00 - x * x ) ) + xs = ls * ( 1.0D+00 - x * x ) + do i = 1, m + pm(i,i) = - ls * ( 2.0D+00 * i - 1.0D+00 ) * xq * pm(i-1,i-1) + end do + + do i = 0, m + pm(i,i+1) = ( 2.0D+00 * i + 1.0D+00 ) * x * pm(i,i) + end do + + do i = 0, m + do j = i + 2, n + pm(i,j) = ( ( 2.0D+00 * j - 1.0D+00 ) * x * pm(i,j-1) - & + ( i + j - 1.0D+00 ) * pm(i,j-2) ) / ( j - i ) + end do + end do + + pd(0,0) = 0.0D+00 + do j = 1, n + pd(0,j) = ls * j * ( pm(0,j-1) - x * pm(0,j) ) / xs + end do + + do i = 1, m + do j = i, n + pd(i,j) = ls * i * x * pm(i,j) / xs + ( j + i ) & + * ( j - i + 1.0D+00 ) / xq * pm(i-1,j) + end do + end do + + return +end +subroutine lpmns ( m, n, x, pm, pd ) + +!*****************************************************************************80 +! +!! LPMNS computes associated Legendre functions Pmn(X) and derivatives P'mn(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 18 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the order of Pmn(x). +! +! Input, integer ( kind = 4 ) N, the degree of Pmn(x). +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) PM(0:N), PD(0:N), the values and derivatives +! of the function from degree 0 to N. +! + implicit none + + integer ( kind = 4 ) n + + integer ( kind = 4 ) k + integer ( kind = 4 ) m + real ( kind = 8 ) pm(0:n) + real ( kind = 8 ) pm0 + real ( kind = 8 ) pm1 + real ( kind = 8 ) pm2 + real ( kind = 8 ) pmk + real ( kind = 8 ) pd(0:n) + real ( kind = 8 ) x + real ( kind = 8 ) x0 + + do k = 0, n + pm(k) = 0.0D+00 + pd(k) = 0.0D+00 + end do + + if ( abs ( x ) == 1.0D+00 ) then + + do k = 0, n + if ( m == 0 ) then + pm(k) = 1.0D+00 + pd(k) = 0.5D+00 * k * ( k + 1.0D+00 ) + if ( x < 0.0D+00 ) then + pm(k) = ( -1.0D+00 ) ** k * pm(k) + pd(k) = ( -1.0D+00 ) ** ( k + 1 ) * pd(k) + end if + else if ( m == 1 ) then + pd(k) = 1.0D+300 + else if ( m == 2 ) then + pd(k) = -0.25D+00 * ( k + 2.0D+00 ) * ( k + 1.0D+00 ) & + * k * ( k - 1.0D+00 ) + if ( x < 0.0D+00 ) then + pd(k) = ( -1.0D+00 ) ** ( k + 1 ) * pd(k) + end if + end if + end do + return + end if + + x0 = abs ( 1.0D+00 - x * x ) + pm0 = 1.0D+00 + pmk = pm0 + do k = 1, m + pmk = ( 2.0D+00 * k - 1.0D+00 ) * sqrt ( x0 ) * pm0 + pm0 = pmk + end do + pm1 = ( 2.0D+00 * m + 1.0D+00 ) * x * pm0 + pm(m) = pmk + pm(m+1) = pm1 + do k = m + 2, n + pm2 = ( ( 2.0D+00 * k - 1.0D+00 ) * x * pm1 & + - ( k + m - 1.0D+00 ) * pmk ) / ( k - m ) + pm(k) = pm2 + pmk = pm1 + pm1 = pm2 + end do + + pd(0) = ( ( 1.0D+00 - m ) * pm(1) - x * pm(0) ) & + / ( x * x - 1.0D+00 ) + do k = 1, n + pd(k) = ( k * x * pm(k) - ( k + m ) * pm(k-1) ) & + / ( x * x - 1.0D+00 ) + end do + + return +end +subroutine lpmv ( v, m, x, pmv ) + +!*****************************************************************************80 +! +!! LPMV computes associated Legendre functions Pmv(X) with arbitrary degree. +! +! Discussion: +! +! Compute the associated Legendre function Pmv(x) with an integer order +! and an arbitrary nonnegative degree v. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 19 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the degree of Pmv(x). +! +! Input, integer ( kind = 4 ) M, the order of Pmv(x). +! +! Input, real ( kind = 8 ) X, the argument of Pm(x). +! +! Output, real ( kind = 8 ) PMV, the value of Pm(x). +! + implicit none + + real ( kind = 8 ) c0 + real ( kind = 8 ) el + real ( kind = 8 ) eps + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) nv + real ( kind = 8 ) pa + real ( kind = 8 ) pi + real ( kind = 8 ) pmv + real ( kind = 8 ) pss + real ( kind = 8 ) psv + real ( kind = 8 ) pv0 + real ( kind = 8 ) qr + real ( kind = 8 ) r + real ( kind = 8 ) r0 + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) rg + real ( kind = 8 ) s + real ( kind = 8 ) s0 + real ( kind = 8 ) s1 + real ( kind = 8 ) s2 + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) vs + real ( kind = 8 ) x + real ( kind = 8 ) xq + + pi = 3.141592653589793D+00 + el = 0.5772156649015329D+00 + eps = 1.0D-14 + nv = int ( v ) + v0 = v - nv + + if ( x == -1.0D+00 .and. v /= nv ) then + if ( m == 0 ) then + pmv = -1.0D+300 + else + pmv = 1.0D+300 + end if + return + end if + + c0 = 1.0D+00 + + if ( m /= 0 ) then + + rg = v * ( v + m ) + do j = 1, m - 1 + rg = rg * ( v * v - j * j ) + end do + xq = sqrt ( 1.0D+00 - x * x ) + r0 = 1.0D+00 + do j = 1, m + r0 = 0.5D+00 * r0 * xq / j + end do + c0 = r0 * rg + + end if + + if ( v0 == 0.0D+00 ) then + + pmv = 1.0D+00 + r = 1.0D+00 + do k = 1, nv - m + r = 0.5D+00 * r * ( - nv + m + k - 1.0D+00 ) & + * ( nv + m + k ) / ( k * ( k + m ) ) * ( 1.0D+00 + x ) + pmv = pmv + r + end do + pmv = ( -1.0D+00 ) ** nv * c0 * pmv + + else + + if ( -0.35D+00 <= x ) then + + pmv = 1.0D+00 + r = 1.0D+00 + do k = 1, 100 + r = 0.5D+00 * r * ( - v + m + k - 1.0D+00 ) & + * ( v + m + k ) / ( k * ( m + k ) ) * ( 1.0D+00 - x ) + pmv = pmv + r + if ( 12 < k .and. abs ( r / pmv ) < eps ) then + exit + end if + end do + + pmv = ( -1.0D+00 ) ** m * c0 * pmv + + else + + vs = sin ( v * pi ) / pi + pv0 = 0.0D+00 + + if ( m /= 0 ) then + + qr = sqrt ( ( 1.0D+00 - x ) / ( 1.0D+00 + x ) ) + r2 = 1.0D+00 + do j = 1, m + r2 = r2 * qr * j + end do + s0 = 1.0D+00 + r1 = 1.0D+00 + do k = 1, m - 1 + r1 = 0.5D+00 * r1 * ( - v + k - 1 ) * ( v + k ) & + / ( k * ( k - m ) ) * ( 1.0D+00 + x ) + s0 = s0 + r1 + end do + pv0 = - vs * r2 / m * s0 + + end if + + call psi ( v, psv ) + pa = 2.0D+00 * ( psv + el ) + pi / tan ( pi * v ) & + + 1.0D+00 / v + + s1 = 0.0D+00 + do j = 1, m + s1 = s1 + ( j * j + v * v ) / ( j * ( j * j - v * v ) ) + end do + + pmv = pa + s1 - 1.0D+00 / ( m - v ) & + + log ( 0.5D+00 * ( 1.0D+00 + x ) ) + r = 1.0D+00 + do k = 1, 100 + r = 0.5D+00 * r * ( - v + m + k - 1.0D+00 ) * ( v + m + k ) & + / ( k * ( k + m ) ) * ( 1.0D+00 + x ) + s = 0.0D+00 + do j = 1, m + s = s + ( ( k + j ) ** 2 + v * v ) & + / ( ( k + j ) * ( ( k + j ) ** 2 - v * v ) ) + end do + s2 = 0.0D+00 + do j = 1, k + s2 = s2 + 1.0D+00 / ( j * ( j * j - v * v ) ) + end do + pss = pa + s + 2.0D+00 * v * v * s2 & + - 1.0D+00 / ( m + k - v ) & + + log ( 0.5D+00 * ( 1.0D+00 + x ) ) + r2 = pss * r + pmv = pmv + r2 + if ( abs ( r2 / pmv ) < eps ) then + exit + end if + end do + + pmv = pv0 + pmv * vs * c0 + + end if + + end if + + return +end +subroutine lpn ( n, x, pn, pd ) + +!*****************************************************************************80 +! +!! LPN computes Legendre polynomials Pn(x) and derivatives Pn'(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 07 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the maximum degree. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) PN(0:N), PD(0:N), the values and derivatives +! of the polyomials of degrees 0 to N at X. +! + implicit none + + integer ( kind = 4 ) n + + integer ( kind = 4 ) k + real ( kind = 8 ) p0 + real ( kind = 8 ) p1 + real ( kind = 8 ) pd(0:n) + real ( kind = 8 ) pf + real ( kind = 8 ) pn(0:n) + real ( kind = 8 ) x + + pn(0) = 1.0D+00 + pn(1) = x + pd(0) = 0.0D+00 + pd(1) = 1.0D+00 + p0 = 1.0D+00 + p1 = x + + do k = 2, n + + pf = ( 2.0D+00 * k - 1.0D+00 ) / k * x * p1 & + - ( k - 1.0D+00 ) / k * p0 + pn(k) = pf + + if ( abs ( x ) == 1.0D+00 ) then + pd(k) = 0.5D+00 * x ** ( k + 1 ) * k * ( k + 1.0D+00 ) + else + pd(k) = k * ( p1 - x * pf ) / ( 1.0D+00 - x * x ) + end if + + p0 = p1 + p1 = pf + + end do + + return +end +subroutine lpni ( n, x, pn, pd, pl ) + +!*****************************************************************************80 +! +!! LPNI computes Legendre polynomials Pn(x), derivatives, and integrals. +! +! Discussion: +! +! This routine computes Legendre polynomials Pn(x), Pn'(x) +! and the integral of Pn(t) from 0 to x. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 13 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the maximum degree. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) PN(0:N), PD(0:N), PL(0:N), the values, +! derivatives and integrals of the polyomials of degrees 0 to N at X. +! + implicit none + + integer ( kind = 4 ) n + + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) n1 + real ( kind = 8 ) p0 + real ( kind = 8 ) p1 + real ( kind = 8 ) pd(0:n) + real ( kind = 8 ) pf + real ( kind = 8 ) pl(0:n) + real ( kind = 8 ) pn(0:n) + real ( kind = 8 ) r + real ( kind = 8 ) x + + pn(0) = 1.0D+00 + pn(1) = x + pd(0) = 0.0D+00 + pd(1) = 1.0D+00 + pl(0) = x + pl(1) = 0.5D+00 * x * x + p0 = 1.0D+00 + p1 = x + + do k = 2, n + + pf = ( 2.0D+00 * k - 1.0D+00 ) / k * x * p1 - ( k - 1.0D+00 ) / k * p0 + pn(k) = pf + + if ( abs ( x ) == 1.0D+00 ) then + pd(k) = 0.5D+00 * x ** ( k + 1 ) * k * ( k + 1.0D+00 ) + else + pd(k) = k * ( p1 - x * pf ) / ( 1.0D+00 - x * x ) + end if + + pl(k) = ( x * pn(k) - pn(k-1) ) / ( k + 1.0D+00 ) + p0 = p1 + p1 = pf + + if ( k /= 2 * int ( k / 2 ) ) then + + r = 1.0D+00 / ( k + 1.0D+00 ) + n1 = ( k - 1 ) / 2 + do j = 1, n1 + r = ( 0.5D+00 / j - 1.0D+00 ) * r + end do + pl(k) = pl(k) + r + + end if + + end do + + return +end +subroutine lqmn ( mm, m, n, x, qm, qd ) + +!*****************************************************************************80 +! +!! LQMN computes associated Legendre functions Qmn(x) and derivatives. +! +! Discussion: +! +! This routine computes the associated Legendre functions of the +! second kind, Qmn(x) and Qmn'(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 13 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) MM, determines the leading dimension +! of QM and QD. +! +! Input, integer ( kind = 4 ) M, the order of Qmn(x). +! +! Input, integer ( kind = 4 ) N, the degree of Qmn(x). +! +! Output, real ( kind = 8 ) QM(0:MM,0:N), QD(0:MM,0:N), contains the values +! of Qmn(x) and Qmn'(x). +! + implicit none + + integer ( kind = 4 ) mm + integer ( kind = 4 ) n + + integer ( kind = 4 ) i + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) km + integer ( kind = 4 ) ls + integer ( kind = 4 ) m + real ( kind = 8 ) q0 + real ( kind = 8 ) q1 + real ( kind = 8 ) q10 + real ( kind = 8 ) qd(0:mm,0:n) + real ( kind = 8 ) qf + real ( kind = 8 ) qf0 + real ( kind = 8 ) qf1 + real ( kind = 8 ) qf2 + real ( kind = 8 ) qm(0:mm,0:n) + real ( kind = 8 ) x + real ( kind = 8 ) xq + real ( kind = 8 ) xs + + if ( abs ( x ) == 1.0D+00 ) then + do i = 0, m + do j = 0, n + qm(i,j) = 1.0D+300 + qd(i,j) = 1.0D+300 + end do + end do + return + end if + + if ( 1.0D+00 < abs ( x ) ) then + ls = -1 + else + ls = 1 + end if + + xs = ls * ( 1.0D+00 - x * x ) + xq = sqrt ( xs ) + q0 = 0.5D+00 * log ( abs ( ( x + 1.0D+00 ) / ( x - 1.0D+00 ) ) ) + + if ( abs ( x ) < 1.0001D+00 ) then + qm(0,0) = q0 + qm(0,1) = x * q0 - 1.0D+00 + qm(1,0) = -1.0D+00 / xq + qm(1,1) = -xq * ( q0 + x / ( 1.0D+00 - x * x ) ) + do i = 0, 1 + do j = 2, n + qm(i,j) = ( ( 2.0D+00 * j - 1.0D+00 ) * x * qm(i,j-1) & + - ( j + i - 1.0D+00 ) * qm(i,j-2))/ ( j - i ) + end do + end do + + do j = 0, n + do i = 2, m + qm(i,j) = -2.0D+00 * ( i - 1.0D+00 ) * x / xq * qm(i-1,j) & + - ls * ( j + i - 1.0D+00 ) * ( j - i + 2.0D+00 ) * qm(i-2,j) + end do + end do + + else + + if ( 1.1D+00 < abs ( x ) ) then + km = 40 + m + n + else + km = ( 40 + m + n ) & + * int ( -1.0D+00 - 1.8D+00 * log ( x - 1.0D+00 ) ) + end if + + qf2 = 0.0D+00 + qf1 = 1.0D+00 + do k = km, 0, -1 + qf0 = ( ( 2 * k + 3.0D+00 ) * x * qf1 & + - ( k + 2.0D+00 ) * qf2 ) / ( k + 1.0D+00 ) + if ( k <= n ) then + qm(0,k) = qf0 + end if + qf2 = qf1 + qf1 = qf0 + end do + + do k = 0, n + qm(0,k) = q0 * qm(0,k) / qf0 + end do + + qf2 = 0.0D+00 + qf1 = 1.0D+00 + do k = km, 0, -1 + qf0 = ( ( 2 * k + 3.0D+00 ) * x * qf1 & + - ( k + 1.0D+00 ) * qf2 ) / ( k + 2.0D+00 ) + if ( k <= n ) then + qm(1,k) = qf0 + end if + qf2 = qf1 + qf1 = qf0 + end do + + q10 = -1.0D+00 / xq + do k = 0, n + qm(1,k) = q10 * qm(1,k) / qf0 + end do + + do j = 0, n + q0 = qm(0,j) + q1 = qm(1,j) + do i = 0, m - 2 + qf = -2.0D+00 * ( i + 1 ) * x / xq * q1 & + + ( j - i ) * ( j + i + 1.0D+00 ) * q0 + qm(i+2,j) = qf + q0 = q1 + q1 = qf + end do + end do + + end if + + qd(0,0) = ls / xs + do j = 1, n + qd(0,j) = ls * j * ( qm(0,j-1) - x * qm(0,j) ) / xs + end do + + do j = 0, n + do i = 1, m + qd(i,j) = ls * i * x / xs * qm(i,j) & + + ( i + j ) * ( j - i + 1.0D+00 ) / xq * qm(i-1,j) + end do + end do + + return +end +subroutine lqmns ( m, n, x, qm, qd ) + +!*****************************************************************************80 +! +!! LQMNS computes associated Legendre functions Qmn(x) and derivatives Qmn'(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 28 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the order. +! +! Input, integer ( kind = 4 ) N, the degree. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) QM(0:N), QD(0:N), the values of Qmn(x) +! and Qmn'(x). +! + implicit none + + integer ( kind = 4 ) n + + integer ( kind = 4 ) k + integer ( kind = 4 ) km + integer ( kind = 4 ) l + integer ( kind = 4 ) ls + integer ( kind = 4 ) m + real ( kind = 8 ) q0 + real ( kind = 8 ) q00 + real ( kind = 8 ) q01 + real ( kind = 8 ) q0l + real ( kind = 8 ) q10 + real ( kind = 8 ) q11 + real ( kind = 8 ) q1l + real ( kind = 8 ) qd(0:n) + real ( kind = 8 ) qf0 + real ( kind = 8 ) qf1 + real ( kind = 8 ) qf2 + real ( kind = 8 ) qg0 + real ( kind = 8 ) qg1 + real ( kind = 8 ) qh0 + real ( kind = 8 ) qh1 + real ( kind = 8 ) qh2 + real ( kind = 8 ) qm(0:n) + real ( kind = 8 ) qm0 + real ( kind = 8 ) qm1 + real ( kind = 8 ) qmk + real ( kind = 8 ) x + real ( kind = 8 ) xq + + do k = 0, n + qm(k) = 0.0D+00 + qd(k) = 0.0D+00 + end do + + if ( abs ( x ) == 1.0D+00 ) then + do k = 0, n + qm(k) = 1.0D+300 + qd(k) = 1.0D+300 + end do + return + end if + + if ( 1.0D+00 < abs ( x ) ) then + ls = -1 + else + ls = +1 + end if + + xq = sqrt ( ls * ( 1.0D+00 - x * x ) ) + q0 = 0.5D+00 * log ( abs ( ( x + 1.0D+00 ) / ( x - 1.0D+00 ) ) ) + q00 = q0 + q10 = -1.0D+00 / xq + q01 = x * q0 - 1.0D+00 + q11 = - ls * xq * ( q0 + x / ( 1.0D+00 - x * x ) ) + qf0 = q00 + qf1 = q10 + do k = 2, m + qm0 = -2.0D+00 * ( k - 1.0D+00 ) / xq * x * qf1 & + - ls * ( k - 1.0D+00 ) * ( 2.0D+00 - k ) * qf0 + qf0 = qf1 + qf1 = qm0 + end do + + if ( m == 0 ) then + qm0 = q00 + else if ( m == 1 ) then + qm0 = q10 + end if + + qm(0) = qm0 + + if ( abs ( x ) < 1.0001D+00 ) then + + if ( m == 0 .and. 0 < n ) then + + qf0 = q00 + qf1 = q01 + do k = 2, n + qf2 = ( ( 2.0D+00 * k - 1.0D+00 ) * x * qf1 & + - ( k - 1.0D+00 ) * qf0 ) / k + qm(k) = qf2 + qf0 = qf1 + qf1 = qf2 + end do + + end if + qg0 = q01 + qg1 = q11 + do k = 2, m + qm1 = - 2.0D+00 * ( k - 1.0D+00 ) / xq * x * qg1 & + - ls * k * ( 3.0D+00 - k ) * qg0 + qg0 = qg1 + qg1 = qm1 + end do + + if ( m == 0 ) then + qm1 = q01 + else if ( m == 1 ) then + qm1 = q11 + end if + qm(1) = qm1 + + if ( m == 1 .and. 1 < n ) then + + qh0 = q10 + qh1 = q11 + do k = 2, n + qh2 = ( ( 2.0D+00 * k - 1.0D+00 ) * x * qh1 - k * qh0 ) & + / ( k - 1.0D+00 ) + qm(k) = qh2 + qh0 = qh1 + qh1 = qh2 + end do + + else if ( 2 <= m ) then + + qg0 = q00 + qg1 = q01 + qh0 = q10 + qh1 = q11 + + do l = 2, n + q0l = ( ( 2.0D+00 * l - 1.0D+00 ) * x * qg1 & + - ( l - 1.0D+00 ) * qg0 ) / l + q1l = ( ( 2.0D+00 * l - 1.0D+00 ) * x * qh1 - l * qh0 ) & + / ( l - 1.0D+00 ) + qf0 = q0l + qf1 = q1l + do k = 2, m + qmk = - 2.0D+00 * ( k - 1.0D+00 ) / xq * x * qf1 & + - ls * ( k + l - 1.0D+00 ) * ( l + 2.0D+00 - k ) * qf0 + qf0 = qf1 + qf1 = qmk + end do + qm(l) = qmk + qg0 = qg1 + qg1 = q0l + qh0 = qh1 + qh1 = q1l + end do + + end if + + else + + if ( 1.1D+00 < abs ( x ) ) then + km = 40 + m + n + else + km = ( 40 + m + n ) * int ( - 1.0D+00 - 1.8D+00 * log ( x - 1.0D+00 ) ) + end if + + qf2 = 0.0D+00 + qf1 = 1.0D+00 + do k = km, 0, -1 + qf0 = ( ( 2.0D+00 * k + 3.0D+00 ) * x * qf1 & + - ( k + 2.0D+00 - m ) * qf2 ) / ( k + m + 1.0D+00 ) + if ( k <= n ) then + qm(k) = qf0 + end if + qf2 = qf1 + qf1 = qf0 + end do + + do k = 0, n + qm(k) = qm(k) * qm0 / qf0 + end do + + end if + + if ( abs ( x ) < 1.0D+00 ) then + do k = 0, n + qm(k) = ( -1 ) ** m * qm(k) + end do + end if + + qd(0) = ( ( 1.0D+00 - m ) * qm(1) - x * qm(0) ) / ( x * x - 1.0D+00 ) + do k = 1, n + qd(k) = ( k * x * qm(k) - ( k + m ) * qm(k-1) ) / ( x * x - 1.0D+00 ) + end do + + return +end +subroutine lqna ( n, x, qn, qd ) + +!*****************************************************************************80 +! +!! LQNA computes Legendre function Qn(x) and derivatives Qn'(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 19 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the degree of Qn(x). +! +! Input, real ( kind = 8 ) X, the argument of Qn(x). +! +! Output, real ( kind = 8 ) QN(0:N), QD(0:N), the values of +! Qn(x) and Qn'(x). +! + implicit none + + integer ( kind = 4 ) n + + integer ( kind = 4 ) k + real ( kind = 8 ) q0 + real ( kind = 8 ) q1 + real ( kind = 8 ) qd(0:n) + real ( kind = 8 ) qf + real ( kind = 8 ) qn(0:n) + real ( kind = 8 ) x + + if ( abs ( x ) == 1.0D+00 ) then + + do k = 0, n + qn(k) = 1.0D+300 + qd(k) = -1.0D+300 + end do + + else if ( abs ( x ) < 1.0D+00 ) then + + q0 = 0.5D+00 * log ( ( 1.0D+00 + x ) / ( 1.0D+00 - x ) ) + q1 = x * q0 - 1.0D+00 + qn(0) = q0 + qn(1) = q1 + qd(0) = 1.0D+00 / ( 1.0D+00 - x * x ) + qd(1) = qn(0) + x * qd(0) + do k = 2, n + qf = ( ( 2 * k - 1 ) * x * q1 - ( k - 1 ) * q0 ) / k + qn(k) = qf + qd(k) = ( qn(k-1) - x * qf ) * k / ( 1.0D+00 - x * x ) + q0 = q1 + q1 = qf + end do + + end if + + return +end +subroutine lqnb ( n, x, qn, qd ) + +!*****************************************************************************80 +! +!! LQNB computes Legendre function Qn(x) and derivatives Qn'(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 19 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the degree of Qn(x). +! +! Input, real ( kind = 8 ) X, the argument of Qn(x). +! +! Output, real ( kind = 8 ) QN(0:N), QD(0:N), the values of +! Qn(x) and Qn'(x). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) eps + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) l + integer ( kind = 4 ) nl + real ( kind = 8 ) q0 + real ( kind = 8 ) q1 + real ( kind = 8 ) qc1 + real ( kind = 8 ) qc2 + real ( kind = 8 ) qd(0:n) + real ( kind = 8 ) qf + real ( kind = 8 ) qf0 + real ( kind = 8 ) qf1 + real ( kind = 8 ) qf2 + real ( kind = 8 ) qn(0:n) + real ( kind = 8 ) qr + real ( kind = 8 ) x + real ( kind = 8 ) x2 + + eps = 1.0D-14 + + if ( abs ( x ) == 1.0D+00 ) then + do k = 0, n + qn(k) = 1.0D+300 + qd(k) = 1.0D+300 + end do + return + end if + + if ( x <= 1.021D+00 ) then + + x2 = abs ( ( 1.0D+00 + x ) / ( 1.0D+00 - x ) ) + q0 = 0.5D+00 * log ( x2 ) + q1 = x * q0 - 1.0D+00 + qn(0) = q0 + qn(1) = q1 + qd(0) = 1.0D+00 / ( 1.0D+00 - x * x ) + qd(1) = qn(0) + x * qd(0) + do k = 2, n + qf = ( ( 2.0D+00 * k - 1.0D+00 ) * x * q1 & + - ( k - 1.0D+00 ) * q0 ) / k + qn(k) = qf + qd(k) = ( qn(k-1) - x * qf ) * k / ( 1.0D+00 - x * x ) + q0 = q1 + q1 = qf + end do + + else + + qc2 = 1.0D+00 / x + do j = 1, n + qc2 = qc2 * j / ( ( 2.0D+00 * j + 1.0D+00 ) * x ) + if ( j == n - 1 ) then + qc1 = qc2 + end if + end do + + do l = 0, 1 + + nl = n + l + qf = 1.0D+00 + qr = 1.0D+00 + do k = 1, 500 + qr = qr * ( 0.5D+00 * nl + k - 1.0D+00 ) & + * ( 0.5D+00 * ( nl - 1 ) + k ) & + / ( ( nl + k - 0.5D+00 ) * k * x * x ) + qf = qf + qr + if ( abs ( qr / qf ) < eps ) then + exit + end if + end do + + if ( l == 0 ) then + qn(n-1) = qf * qc1 + else + qn(n) = qf * qc2 + end if + + end do + + qf2 = qn(n) + qf1 = qn(n-1) + do k = n, 2, -1 + qf0 = ( ( 2.0D+00 * k - 1.0D+00 ) * x * qf1 - k * qf2 ) / ( k - 1.0D+00 ) + qn(k-2) = qf0 + qf2 = qf1 + qf1 = qf0 + end do + + qd(0) = 1.0D+00 / ( 1.0D+00 - x * x ) + do k = 1, n + qd(k) = k * ( qn(k-1) - x * qn(k) ) / ( 1.0D+00 - x * x ) + end do + + end if + + return +end +function msta1 ( x, mp ) + +!*****************************************************************************80 +! +!! MSTA1 determines a backward recurrence starting point for Jn(x). +! +! Discussion: +! +! This procedure determines the starting point for backward +! recurrence such that the magnitude of +! Jn(x) at that point is about 10^(-MP). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 08 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Input, integer ( kind = 4 ) MP, the negative logarithm of the +! desired magnitude. +! +! Output, integer ( kind = 4 ) MSTA1, the starting point. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) envj + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + integer ( kind = 4 ) it + integer ( kind = 4 ) mp + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) n0 + integer ( kind = 4 ) n1 + integer ( kind = 4 ) nn + real ( kind = 8 ) x + + a0 = abs ( x ) + n0 = int ( 1.1D+00 * a0 ) + 1 + f0 = envj ( n0, a0 ) - mp + n1 = n0 + 5 + f1 = envj ( n1, a0 ) - mp + do it = 1, 20 + nn = n1 - int ( real ( n1 - n0, kind = 8 ) / ( 1.0D+00 - f0 / f1 ) ) + f = envj ( nn, a0 ) - mp + if ( abs ( nn - n1 ) < 1 ) then + exit + end if + n0 = n1 + f0 = f1 + n1 = nn + f1 = f + end do + + msta1 = nn + + return +end +function msta2 ( x, n, mp ) + +!*****************************************************************************80 +! +!! MSTA2 determines a backward recurrence starting point for Jn(x). +! +! Discussion: +! +! This procedure determines the starting point for a backward +! recurrence such that all Jn(x) has MP significant digits. +! +! Jianming Jin supplied a modification to this code on 12 January 2016. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 14 January 2016 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument of Jn(x). +! +! Input, integer ( kind = 4 ) N, the order of Jn(x). +! +! Input, integer ( kind = 4 ) MP, the number of significant digits. +! +! Output, integer ( kind = 4 ) MSTA2, the starting point. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) ejn + real ( kind = 8 ) envj + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) hmp + integer ( kind = 4 ) it + integer ( kind = 4 ) mp + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) n + integer ( kind = 4 ) n0 + integer ( kind = 4 ) n1 + integer ( kind = 4 ) nn + real ( kind = 8 ) obj + real ( kind = 8 ) x + + a0 = abs ( x ) + hmp = 0.5D+00 * mp + ejn = envj ( n, a0 ) + + if ( ejn <= hmp ) then + obj = mp +! +! Original code: +! +! n0 = int ( 1.1D+00 * a0 ) +! +! Updated code: +! + n0 = int ( 1.1D+00 * a0 ) + 1 + else + obj = hmp + ejn + n0 = n + end if + + f0 = envj ( n0, a0 ) - obj + n1 = n0 + 5 + f1 = envj ( n1, a0 ) - obj + + do it = 1, 20 + nn = n1 - int ( real ( n1 - n0, kind = 8 ) / ( 1.0D+00 - f0 / f1 ) ) + f = envj ( nn, a0 ) - obj + if ( abs ( nn - n1 ) < 1 ) then + exit + end if + n0 = n1 + f0 = f1 + n1 = nn + f1 = f + end do + + msta2 = nn + 10 + + return +end +subroutine mtu0 ( kf, m, q, x, csf, csd ) + +!*****************************************************************************80 +! +!! MTU0 computes Mathieu functions CEM(x,q) and SEM(x,q) and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 20 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KF, the function code. +! 1 for computing cem(x,q) and cem'(x,q) +! 2 for computing sem(x,q) and sem'(x,q). +! +! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. +! +! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. +! +! Input, real ( kind = 8 ) X, the argument of the Mathieu functions, +! in degrees. +! +! Output, real ( kind = 8 ) CSF, CSD, the values of cem(x,q) and cem'(x,q), +! or of sem(x,q) and sem'(x,q). +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) csd + real ( kind = 8 ) csf + real ( kind = 8 ) eps + real ( kind = 8 ) fg(251) + integer ( kind = 4 ) ic + integer ( kind = 4 ) k + integer ( kind = 4 ) kd + integer ( kind = 4 ) kf + integer ( kind = 4 ) km + integer ( kind = 4 ) m + real ( kind = 8 ) q + real ( kind = 8 ) qm + real ( kind = 8 ) rd + real ( kind = 8 ) x + real ( kind = 8 ) xr + + eps = 1.0D-14 + + if ( kf == 1 ) then + + if ( m == 2 * int ( m / 2 ) ) then + kd = 1 + else + kd = 2 + end if + + else + + if ( m /= 2 * int ( m / 2 ) ) then + kd = 3 + else + kd = 4 + end if + + end if + + call cva2 ( kd, m, q, a ) + + if ( q <= 1.0D+00 ) then + qm = 7.5D+00 + 56.1D+00 * sqrt ( q ) - 134.7D+00 * q & + + 90.7D+00 * sqrt ( q ) * q + else + qm = 17.0D+00 + 3.1D+00 * sqrt ( q ) - 0.126D+00 * q & + + 0.0037D+00 * sqrt ( q ) * q + end if + + km = int ( qm + 0.5D+00 * m ) + call fcoef ( kd, m, q, a, fg ) + ic = int ( m / 2 ) + 1 + rd = 1.74532925199433D-02 + xr = x * rd + + csf = 0.0D+00 + + do k = 1, km + + if ( kd == 1 ) then + csf = csf + fg(k) * cos ( ( 2.0D+00 * k - 2.0D+00 ) * xr ) + else if ( kd == 2 ) then + csf = csf + fg(k) * cos ( ( 2.0D+00 * k - 1.0D+00 ) * xr ) + else if ( kd == 3 ) then + csf = csf + fg(k) * sin ( ( 2.0D+00 * k - 1.0D+00 ) * xr ) + else if ( kd == 4 ) then + csf = csf + fg(k) * sin ( 2.0D+00 * k * xr ) + end if + + if ( ic <= k .and. abs ( fg(k) ) < abs ( csf ) * eps ) then + exit + end if + + end do + + csd = 0.0D+00 + + do k = 1, km + + if ( kd == 1 ) then + csd = csd - ( 2 * k - 2 ) * fg(k) * sin ( ( 2 * k - 2 ) * xr ) + else if ( kd == 2 ) then + csd = csd - ( 2 * k - 1 ) * fg(k) * sin ( ( 2 * k - 1 ) * xr ) + else if ( kd == 3 ) then + csd = csd + ( 2 * k - 1 ) * fg(k) * cos ( ( 2 * k - 1 ) * xr ) + else if ( kd == 4 ) then + csd = csd + 2.0D+00 * k * fg(k) * cos ( 2 * k * xr ) + end if + + if ( ic <= k .and. abs ( fg(k) ) < abs ( csd ) * eps ) then + exit + end if + + end do + + return +end +subroutine mtu12 ( kf, kc, m, q, x, f1r, d1r, f2r, d2r ) + +!*****************************************************************************80 +! +!! MTU12 computes modified Mathieu functions of the first and second kind. +! +! Discussion: +! +! This procedure computes modified Mathieu functions of the first and +! second kinds, Mcm(1)(2)(x,q) and Msm(1)(2)(x,q), +! and their derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 31 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KF, the function code. +! 1 for computing Mcm(x,q); +! 2 for computing Msm(x,q). +! +! Input, integer ( kind = 4 ) KC, the function code. +! 1, for computing the first kind +! 2, for computing the second kind or Msm(2)(x,q) and Msm(2)'(x,q) +! 3, for computing both the first and second kinds. +! +! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. +! +! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. +! +! Input, real ( kind = 8 ) X, the argument of the Mathieu functions. +! +! Output, real ( kind = 8 ) F1R, D1R, F2R, D2R, the values of +! Mcm(1)(x,q) or Msm(1)(x,q), Derivative of Mcm(1)(x,q) or Msm(1)(x,q), +! Mcm(2)(x,q) or Msm(2)(x,q), Derivative of Mcm(2)(x,q) or Msm(2)(x,q). +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) bj1(0:251) + real ( kind = 8 ) bj2(0:251) + real ( kind = 8 ) by1(0:251) + real ( kind = 8 ) by2(0:251) + real ( kind = 8 ) c1 + real ( kind = 8 ) c2 + real ( kind = 8 ) d1r + real ( kind = 8 ) d2r + real ( kind = 8 ) dj1(0:251) + real ( kind = 8 ) dj2(0:251) + real ( kind = 8 ) dy1(0:251) + real ( kind = 8 ) dy2(0:251) + real ( kind = 8 ) eps + real ( kind = 8 ) f1r + real ( kind = 8 ) f2r + real ( kind = 8 ) fg(251) + integer ( kind = 4 ) ic + integer ( kind = 4 ) k + integer ( kind = 4 ) kc + integer ( kind = 4 ) kd + integer ( kind = 4 ) kf + integer ( kind = 4 ) km + integer ( kind = 4 ) m + integer ( kind = 4 ) nm + real ( kind = 8 ) q + real ( kind = 8 ) qm + real ( kind = 8 ) u1 + real ( kind = 8 ) u2 + real ( kind = 8 ) w1 + real ( kind = 8 ) w2 + real ( kind = 8 ) x + + eps = 1.0D-14 + + if ( kf == 1 ) then + if ( m == 2 * int ( m / 2 ) ) then + kd = 1 + else + kd = 2 + end if + else + if ( m /= 2 * int ( m / 2 ) ) then + kd = 3 + else + kd = 4 + end if + end if + + call cva2 ( kd, m, q, a ) + + if ( q <= 1.0D+00 ) then + qm = 7.5D+00 + 56.1D+00 * sqrt ( q ) - 134.7D+00 * q & + + 90.7D+00 * sqrt ( q ) * q + else + qm = 17.0D+00 + 3.1D+00 * sqrt ( q ) - 0.126D+00 * q & + + 0.0037D+00 * sqrt ( q ) * q + end if + + km = int ( qm + 0.5D+00 * m ) + call fcoef ( kd, m, q, a, fg ) + + if ( kd == 4 ) then + ic = m / 2 + else + ic = int ( m / 2 ) + 1 + end if + + c1 = exp ( - x ) + c2 = exp ( x ) + u1 = sqrt ( q ) * c1 + u2 = sqrt ( q ) * c2 + + call jynb ( km, u1, nm, bj1, dj1, by1, dy1 ) + call jynb ( km, u2, nm, bj2, dj2, by2, dy2 ) + + if ( kc == 1 ) then + + f1r = 0.0D+00 + + do k = 1, km + + if ( kd == 1 ) then + f1r = f1r + ( - 1.0D+00 ) ** ( ic + k ) * fg(k) * bj1(k-1) * bj2(k-1) + else if ( kd == 2 .or. kd == 3 ) then + f1r = f1r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) * ( bj1(k-1) * bj2(k) & + + ( - 1.0D+00 ) ** kd * bj1(k) * bj2(k-1) ) + else + f1r = f1r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & + * ( bj1(k-1) * bj2(k+1) - bj1(k+1) * bj2(k-1) ) + end if + + if ( 5 <= k .and. abs ( f1r - w1 ) < abs ( f1r ) * eps ) then + exit + end if + + w1 = f1r + + end do + + f1r = f1r / fg(1) + d1r = 0.0D+00 + do k = 1, km + if ( kd == 1 ) then + d1r = d1r + ( - 1.0D+00 ) ** ( ic + k ) * fg(k) & + * ( c2 * bj1(k-1) * dj2(k-1) - c1 * dj1(k-1) * bj2(k-1) ) + else if ( kd == 2 .or. kd == 3 ) then + d1r = d1r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & + * ( c2 * ( bj1(k-1) * dj2(k) & + + ( -1.0D+00 ) ** kd * bj1(k) * dj2(k-1) ) & + - c1 * ( dj1(k-1) * bj2(k) & + + ( -1.0D+00 ) ** kd * dj1(k) * bj2(k-1) ) ) + else + d1r = d1r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & + * ( c2 * ( bj1(k-1) * dj2(k+1) - bj1(k+1) * dj2(k-1) ) & + - c1 * ( dj1(k-1) * bj2(k+1) - dj1(k+1) * bj2(k-1) ) ) + end if + if ( 5 <= k .and. abs ( d1r - w2 ) < abs ( d1r ) * eps ) then + exit + end if + w2 = d1r + end do + + d1r = d1r * sqrt ( q ) / fg(1) + + else + + f2r = 0.0D+00 + + do k = 1, km + if ( kd == 1 ) then + f2r = f2r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & + * bj1(k-1) * by2(k-1) + else if ( kd == 2 .or. kd == 3 ) then + f2r = f2r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) * ( bj1(k-1) * by2(k) & + + ( -1.0D+00 ) ** kd * bj1(k) * by2(k-1) ) + else + f2r = f2r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & + * ( bj1(k-1) * by2(k+1) - bj1(k+1) * by2(k-1) ) + end if + if ( 5 <= k .and. abs ( f2r - w1 ) < abs ( f2r ) * eps ) then + exit + end if + w1 = f2r + end do + + f2r = f2r / fg(1) + d2r = 0.0D+00 + + do k = 1, km + if ( kd == 1 ) then + d2r = d2r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & + * ( c2 * bj1(k-1) * dy2(k-1) - c1 * dj1(k-1) * by2(k-1) ) + else if ( kd == 2 .or. kd == 3 ) then + d2r = d2r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & + * ( c2 * ( bj1(k-1) * dy2(k) & + + ( -1.0D+00 ) ** kd * bj1(k) * dy2(k-1) ) & + - c1 * ( dj1(k-1) * by2(k) + ( -1.0D+00 ) ** kd & + * dj1(k) * by2(k-1) ) ) + else + d2r = d2r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & + * ( c2 * ( bj1(k-1) * dy2(k+1) - bj1(k+1) * dy2(k-1) ) & + - c1 * ( dj1(k-1) * by2(k+1) - dj1(k+1) * by2(k-1) ) ) + end if + + if ( 5 <= k .and. abs ( d2r - w2 ) < abs ( d2r ) * eps ) then + exit + end if + + w2 = d2r + + end do + + d2r = d2r * sqrt ( q ) / fg(1) + + end if + + return +end +subroutine othpl ( kf, n, x, pl, dpl ) + +!*****************************************************************************80 +! +!! OTHPL computes orthogonal polynomials Tn(x), Un(x), Ln(x) or Hn(x). +! +! Discussion: +! +! This procedure computes orthogonal polynomials: Tn(x) or Un(x), +! or Ln(x) or Hn(x), and their derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 08 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KT, the function code: +! 1 for Chebyshev polynomial Tn(x) +! 2 for Chebyshev polynomial Un(x) +! 3 for Laguerre polynomial Ln(x) +! 4 for Hermite polynomial Hn(x) +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) PL(0:N), DPL(0:N), the value and derivative of +! the polynomials of order 0 through N at X. +! + implicit none + + integer n + + real ( kind = 8 ) a + real ( kind = 8 ) b + real ( kind = 8 ) c + real ( kind = 8 ) dpl(0:n) + real ( kind = 8 ) dy0 + real ( kind = 8 ) dy1 + real ( kind = 8 ) dyn + integer ( kind = 4 ) k + integer ( kind = 4 ) kf + real ( kind = 8 ) pl(0:n) + real ( kind = 8 ) x + real ( kind = 8 ) y0 + real ( kind = 8 ) y1 + real ( kind = 8 ) yn + + a = 2.0D+00 + b = 0.0D+00 + c = 1.0D+00 + y0 = 1.0D+00 + y1 = 2.0D+00 * x + dy0 = 0.0D+00 + dy1 = 2.0D+00 + pl(0) = 1.0D+00 + pl(1) = 2.0D+00 * x + dpl(0) = 0.0D+00 + dpl(1) = 2.0D+00 + + if ( kf == 1 ) then + y1 = x + dy1 = 1.0D+00 + pl(1) = x + dpl(1) = 1.0D+00 + else if ( kf == 3 ) then + y1 = 1.0D+00 - x + dy1 = -1.0D+00 + pl(1) = 1.0D+00 - x + dpl(1) = -1.0D+00 + end if + + do k = 2, n + + if ( kf == 3 ) then + a = -1.0D+00 / k + b = 2.0D+00 + a + c = 1.0D+00 + a + else if ( kf == 4 ) then + c = 2.0D+00 * ( k - 1.0D+00 ) + end if + + yn = ( a * x + b ) * y1 - c * y0 + dyn = a * y1 + ( a * x + b ) * dy1 - c * dy0 + pl(k) = yn + dpl(k) = dyn + y0 = y1 + y1 = yn + dy0 = dy1 + dy1 = dyn + + end do + + return +end +subroutine pbdv ( v, x, dv, dp, pdf, pdd ) + +!*****************************************************************************80 +! +!! PBDV computes parabolic cylinder functions Dv(x) and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 29 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) DV(0:*), DP(0:*), the values of +! Dn+v0(x), Dn+v0'(x). +! +! Output, real ( kind = 8 ) PDF, PDD, the values of Dv(x) and Dv'(x). +! + implicit none + + real ( kind = 8 ) dp(0:*) + real ( kind = 8 ) dv(0:*) + real ( kind = 8 ) ep + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + integer ( kind = 4 ) ja + integer ( kind = 4 ) k + integer ( kind = 4 ) l + integer ( kind = 4 ) m + integer ( kind = 4 ) na + integer ( kind = 4 ) nk + integer ( kind = 4 ) nv + real ( kind = 8 ) pd + real ( kind = 8 ) pd0 + real ( kind = 8 ) pd1 + real ( kind = 8 ) pdd + real ( kind = 8 ) pdf + real ( kind = 8 ) s0 + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) v1 + real ( kind = 8 ) v2 + real ( kind = 8 ) vh + real ( kind = 8 ) x + real ( kind = 8 ) xa + + xa = abs ( x ) + vh = v + v = v + sign ( 1.0D+00, v ) + nv = int ( v ) + v0 = v - nv + na = abs ( nv ) + ep = exp ( -0.25D+00 * x * x ) + + if ( 1 <= na ) then + ja = 1 + end if + + if ( 0.0D+00 <= v ) then + if ( v0 == 0.0D+00 ) then + pd0 = ep + pd1 = x * ep + else + do l = 0, ja + v1 = v0 + l + if ( xa <= 5.8D+00 ) then + call dvsa ( v1, x, pd1 ) + else + call dvla ( v1, x, pd1 ) + end if + if ( l == 0 ) then + pd0 = pd1 + end if + end do + end if + + dv(0) = pd0 + dv(1) = pd1 + do k = 2, na + pdf = x * pd1 - ( k + v0 - 1.0D+00 ) * pd0 + dv(k) = pdf + pd0 = pd1 + pd1 = pdf + end do + + else + + if ( x <= 0.0D+00 ) then + + if ( xa <= 5.8D+00 ) then + call dvsa ( v0, x, pd0 ) + v1 = v0 - 1.0D+00 + call dvsa ( v1, x, pd1 ) + else + call dvla ( v0, x, pd0 ) + v1 = v0 - 1.0D+00 + call dvla ( v1, x, pd1 ) + end if + + dv(0) = pd0 + dv(1) = pd1 + do k = 2, na + pd = ( - x * pd1 + pd0 ) / ( k - 1.0D+00 - v0 ) + dv(k) = pd + pd0 = pd1 + pd1 = pd + end do + + else if ( x <= 2.0D+00 ) then + + v2 = nv + v0 + if ( nv == 0 ) then + v2 = v2 - 1.0D+00 + end if + + nk = int ( - v2 ) + call dvsa ( v2, x, f1 ) + v1 = v2 + 1.0D+00 + call dvsa ( v1, x, f0 ) + dv(nk) = f1 + dv(nk-1) = f0 + do k = nk - 2, 0, -1 + f = x * f0 + ( k - v0 + 1.0D+00 ) * f1 + dv(k) = f + f1 = f0 + f0 = f + end do + + else + + if ( xa <= 5.8D+00 ) then + call dvsa ( v0, x, pd0 ) + else + call dvla ( v0, x, pd0 ) + end if + + dv(0) = pd0 + m = 100 + na + f1 = 0.0D+00 + f0 = 1.0D-30 + do k = m, 0, -1 + f = x * f0 + ( k - v0 + 1.0D+00 ) * f1 + if ( k <= na ) then + dv(k) = f + end if + f1 = f0 + f0 = f + end do + s0 = pd0 / f + do k = 0, na + dv(k) = s0 * dv(k) + end do + + end if + + end if + + do k = 0, na - 1 + v1 = abs ( v0 ) + k + if ( 0.0D+00 <= v ) then + dp(k) = 0.5D+00 * x * dv(k) - dv(k+1) + else + dp(k) = -0.5D+00 * x * dv(k) - v1 * dv(k+1) + end if + end do + + pdf = dv(na-1) + pdd = dp(na-1) + v = vh + + return +end +subroutine pbvv ( v, x, vv, vp, pvf, pvd ) + +!*****************************************************************************80 +! +!! PBVV computes parabolic cylinder functions Vv(x) and their derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 29 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) VV(0:*), VP(0:*), the values of Vv(x), Vv'(x). +! +! Output, real ( kind = 8 ) PVF, PVD, the values of Vv(x) and Vv'(x). +! + implicit none + + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + integer ( kind = 4 ) ja + integer ( kind = 4 ) k + integer ( kind = 4 ) kv + integer ( kind = 4 ) l + integer ( kind = 4 ) m + integer ( kind = 4 ) na + integer ( kind = 4 ) nv + real ( kind = 8 ) pi + real ( kind = 8 ) pv0 + real ( kind = 8 ) pvd + real ( kind = 8 ) pvf + real ( kind = 8 ) q2p + real ( kind = 8 ) qe + real ( kind = 8 ) s0 + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) v1 + real ( kind = 8 ) v2 + real ( kind = 8 ) vh + real ( kind = 8 ) vp(0:*) + real ( kind = 8 ) vv(0:*) + real ( kind = 8 ) x + real ( kind = 8 ) xa + + pi = 3.141592653589793D+00 + xa = abs ( x ) + vh = v + v = v + sign ( 1.0D+00, v ) + nv = int ( v ) + v0 = v - nv + na = abs ( nv ) + qe = exp ( 0.25D+00 * x * x ) + q2p = sqrt ( 2.0D+00 / pi ) + + if ( 1 <= na ) then + ja = 1 + end if + + if ( v <= 0.0D+00 ) then + + if ( v0 == 0.0D+00 ) then + + if ( xa <= 7.5D+00 ) then + call vvsa ( v0, x, pv0 ) + else + call vvla ( v0, x, pv0 ) + end if + + f0 = q2p * qe + f1 = x * f0 + vv(0) = pv0 + vv(1) = f0 + vv(2) = f1 + + else + + do l = 0, ja + v1 = v0 - l + if ( xa <= 7.5D+00 ) then + call vvsa ( v1, x, f1 ) + else + call vvla ( v1, x, f1 ) + end if + if ( l == 0 ) then + f0 = f1 + end if + end do + + vv(0) = f0 + vv(1) = f1 + + end if + + if ( v0 == 0.0D+00 ) then + kv = 3 + else + kv = 2 + end if + + do k = kv, na + f = x * f1 + ( k - v0 - 2.0D+00 ) * f0 + vv(k) = f + f0 = f1 + f1 = f + end do + + else + + if ( 0.0D+00 <= x .and. x <= 7.5D+00 ) then + + v2 = v + if ( v2 < 1.0D+00 ) then + v2 = v2 + 1.0D+00 + end if + + call vvsa ( v2, x, f1 ) + v1 = v2 - 1.0D+00 + kv = int ( v2 ) + call vvsa ( v1, x, f0 ) + vv(kv) = f1 + vv(kv-1) = f0 + do k = kv - 2, 0, - 1 + f = x * f0 - ( k + v0 + 2.0D+00 ) * f1 + if ( k <= na ) then + vv(k) = f + end if + f1 = f0 + f0 = f + end do + + else if ( 7.5D+00 < x ) then + + call vvla ( v0, x, pv0 ) + m = 100 + abs ( na ) + vv(1) = pv0 + f1 = 0.0D+00 + f0 = 1.0D-40 + do k = m, 0, -1 + f = x * f0 - ( k + v0 + 2.0D+00 ) * f1 + if ( k <= na ) then + vv(k) = f + end if + f1 = f0 + f0 = f + end do + s0 = pv0 / f + do k = 0, na + vv(k) = s0 * vv(k) + end do + + else + + if ( xa <= 7.5D+00 ) then + call vvsa ( v0, x, f0 ) + v1 = v0 + 1.0D+00 + call vvsa ( v1, x, f1 ) + else + call vvla ( v0, x, f0 ) + v1 = v0 + 1.0D+00 + call vvla ( v1, x, f1 ) + end if + + vv(0) = f0 + vv(1) = f1 + do k = 2, na + f = ( x * f1 - f0 ) / ( k + v0 ) + vv(k) = f + f0 = f1 + f1 = f + end do + + end if + + end if + + do k = 0, na - 1 + v1 = v0 + k + if ( 0.0D+00 <= v ) then + vp(k) = 0.5D+00 * x * vv(k) - ( v1 + 1.0D+00 ) * vv(k+1) + else + vp(k) = - 0.5D+00 * x * vv(k) + vv(k+1) + end if + end do + + pvf = vv(na-1) + pvd = vp(na-1) + v = vh + + return +end +subroutine pbwa ( a, x, w1f, w1d, w2f, w2d ) + +!*****************************************************************************80 +! +!! PBWA computes parabolic cylinder functions W(a,x) and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 29 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) A, the parameter. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) W1F, W1D, W2F, W2D, the values of +! W(a,x), W'(a,x), W(a,-x), W'(a,-x). +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) d(100) + real ( kind = 8 ) d1 + real ( kind = 8 ) d2 + real ( kind = 8 ) dl + real ( kind = 8 ) eps + real ( kind = 8 ) f1 + real ( kind = 8 ) f2 + real ( kind = 8 ) g1 + real ( kind = 8 ) g2 + real ( kind = 8 ) h(100) + real ( kind = 8 ) h0 + real ( kind = 8 ) h1 + real ( kind = 8 ) hl + integer ( kind = 4 ) k + integer ( kind = 4 ) l1 + integer ( kind = 4 ) l2 + integer ( kind = 4 ) m + real ( kind = 8 ) p0 + real ( kind = 8 ) r + real ( kind = 8 ) r1 + real ( kind = 8 ) ugi + real ( kind = 8 ) ugr + real ( kind = 8 ) vgi + real ( kind = 8 ) vgr + real ( kind = 8 ) w1d + real ( kind = 8 ) w1f + real ( kind = 8 ) w2d + real ( kind = 8 ) w2f + real ( kind = 8 ) x + real ( kind = 8 ) x1 + real ( kind = 8 ) x2 + real ( kind = 8 ) y1 + real ( kind = 8 ) y1d + real ( kind = 8 ) y1f + real ( kind = 8 ) y2d + real ( kind = 8 ) y2f + + eps = 1.0D-15 + p0 = 0.59460355750136D+00 + + if ( a == 0.0D+00 ) then + g1 = 3.625609908222D+00 + g2 = 1.225416702465D+00 + else + x1 = 0.25D+00 + y1 = 0.5D+00 * a + call cgama ( x1, y1, 1, ugr, ugi ) + g1 = sqrt ( ugr * ugr + ugi * ugi ) + x2 = 0.75D+00 + call cgama ( x2, y1, 1, vgr, vgi ) + g2 = sqrt ( vgr * vgr + vgi * vgi ) + end if + + f1 = sqrt ( g1 / g2 ) + f2 = sqrt ( 2.0D+00 * g2 / g1 ) + h0 = 1.0D+00 + h1 = a + h(1) = a + do l1 = 4, 200, 2 + m = l1 / 2 + hl = a * h1 - 0.25D+00 * ( l1 - 2.0D+00 ) * ( l1 - 3.0D+00 ) * h0 + h(m) = hl + h0 = h1 + h1 = hl + end do + y1f = 1.0D+00 + r = 1.0D+00 + do k = 1, 100 + r = 0.5D+00 * r * x * x / ( k * ( 2.0D+00 * k - 1.0D+00 ) ) + r1 = h(k) * r + y1f = y1f + r1 + if ( abs ( r1 / y1f ) <= eps .and. 30 < k ) then + exit + end if + end do + + y1d = a + r = 1.0D+00 + do k = 1, 100 + r = 0.5D+00 * r * x * x / ( k * ( 2.0D+00 * k + 1.0D+00 ) ) + r1 = h(k+1) * r + y1d = y1d + r1 + if ( abs ( r1 / y1d ) <= eps .and. 30 < k ) then + exit + end if + end do + + y1d = x * y1d + d1 = 1.0D+00 + d2 = a + d(1) = 1.0D+00 + d(2) = a + do l2 = 5, 160, 2 + m = ( l2 + 1 ) / 2 + dl = a * d2 - 0.25D+00 * ( l2 - 2.0D+00 ) * ( l2 - 3.0D+00 ) * d1 + d(m) = dl + d1 = d2 + d2 = dl + end do + + y2f = 1.0D+00 + r = 1.0D+00 + do k = 1, 100 + r = 0.5D+00 * r * x * x / ( k * ( 2.0D+00 * k + 1.0D+00 ) ) + r1 = d(k+1) * r + y2f = y2f + r1 + if ( abs ( r1 / y2f ) <= eps .and. 30 < k ) then + exit + end if + end do + + y2f = x * y2f + y2d = 1.0D+00 + r = 1.0D+00 + do k = 1, 100 + r = 0.5D+00 * r * x * x / ( k * ( 2.0D+00 * k - 1.0D+00 ) ) + r1 = d(k+1) * r + y2d = y2d + r1 + if ( abs ( r1 / y2d ) <= eps .and. 30 < k ) then + exit + end if + end do + + w1f = p0 * ( f1 * y1f - f2 * y2f ) + w2f = p0 * ( f1 * y1f + f2 * y2f ) + w1d = p0 * ( f1 * y1d - f2 * y2d ) + w2d = p0 * ( f1 * y1d + f2 * y2d ) + + return +end +subroutine psi ( x, ps ) + +!*****************************************************************************80 +! +!! PSI computes the PSI function. +! +! Licensing: +! +! The original FORTRAN77 version of this routine is copyrighted by +! Shanjie Zhang and Jianming Jin. However, they give permission to +! incorporate this routine into a user program that the copyright +! is acknowledged. +! +! Modified: +! +! 08 September 2007 +! +! Author: +! +! Original FORTRAN77 by Shanjie Zhang, Jianming Jin. +! FORTRAN90 version by John Burkardt. +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45 +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) PS, the value of the PSI function. +! + implicit none + + real ( kind = 8 ), parameter :: a1 = -0.83333333333333333D-01 + real ( kind = 8 ), parameter :: a2 = 0.83333333333333333D-02 + real ( kind = 8 ), parameter :: a3 = -0.39682539682539683D-02 + real ( kind = 8 ), parameter :: a4 = 0.41666666666666667D-02 + real ( kind = 8 ), parameter :: a5 = -0.75757575757575758D-02 + real ( kind = 8 ), parameter :: a6 = 0.21092796092796093D-01 + real ( kind = 8 ), parameter :: a7 = -0.83333333333333333D-01 + real ( kind = 8 ), parameter :: a8 = 0.4432598039215686D+00 + real ( kind = 8 ), parameter :: el = 0.5772156649015329D+00 + integer ( kind = 4 ) k + integer ( kind = 4 ) n + real ( kind = 8 ), parameter :: pi = 3.141592653589793D+00 + real ( kind = 8 ) ps + real ( kind = 8 ) s + real ( kind = 8 ) x + real ( kind = 8 ) x2 + real ( kind = 8 ) xa + + xa = abs ( x ) + s = 0.0D+00 + + if ( x == aint ( x ) .and. x <= 0.0D+00 ) then + + ps = 1.0D+300 + return + + else if ( xa == aint ( xa ) ) then + + n = int ( xa ) + do k = 1, n - 1 + s = s + 1.0D+00 / real ( k, kind = 8 ) + end do + + ps = - el + s + + else if ( xa + 0.5D+00 == aint ( xa + 0.5D+00 ) ) then + + n = int ( xa - 0.5D+00 ) + + do k = 1, n + s = s + 1.0D+00 / real ( 2 * k - 1, kind = 8 ) + end do + + ps = - el + 2.0D+00 * s - 1.386294361119891D+00 + + else + + if ( xa < 10.0D+00 ) then + + n = 10 - int ( xa ) + do k = 0, n - 1 + s = s + 1.0D+00 / ( xa + real ( k, kind = 8 ) ) + end do + + xa = xa + real ( n, kind = 8 ) + + end if + + x2 = 1.0D+00 / ( xa * xa ) + + ps = log ( xa ) - 0.5D+00 / xa + x2 * ((((((( & + a8 & + * x2 + a7 ) & + * x2 + a6 ) & + * x2 + a5 ) & + * x2 + a4 ) & + * x2 + a3 ) & + * x2 + a2 ) & + * x2 + a1 ) + + ps = ps - s + + end if + + if ( x < 0.0D+00 ) then + ps = ps - pi * cos ( pi * x ) / sin ( pi * x ) - 1.0D+00 / x + end if + + return +end +subroutine qstar ( m, n, c, ck, ck1, qs, qt ) + +!*****************************************************************************80 +! +!! QSTAR computes Q*mn(-ic) for oblate radial functions with a small argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 18 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... +! +! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... +! +! Input, real ( kind = 8 ) C, spheroidal parameter. +! +! Input, real ( kind = 8 ) CK(*), ? +! +! Input, real ( kind = 8 ) CK1, ? +! +! Output, real ( kind = 8 ) QS, ? +! +! Output, real ( kind = 8 ) QT, ? +! + implicit none + + real ( kind = 8 ) ap(200) + real ( kind = 8 ) c + real ( kind = 8 ) ck(200) + real ( kind = 8 ) ck1 + integer ( kind = 4 ) i + integer ( kind = 4 ) ip + integer ( kind = 4 ) k + integer ( kind = 4 ) l + integer ( kind = 4 ) m + integer ( kind = 4 ) n + real ( kind = 8 ) qs + real ( kind = 8 ) qs0 + real ( kind = 8 ) qt + real ( kind = 8 ) r + real ( kind = 8 ) s + real ( kind = 8 ) sk + + if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then + ip = 0 + else + ip = 1 + end if + + r = 1.0D+00 / ck(1) ** 2 + ap(1) = r + do i = 1, m + s = 0.0D+00 + do l = 1, i + sk = 0.0D+00 + do k = 0, l + sk = sk + ck(k+1) * ck(l-k+1) + end do + s = s + sk * ap(i-l+1) + end do + ap(i+1) = -r * s + end do + + qs0 = ap(m+1) + do l = 1, m + r = 1.0D+00 + do k = 1, l + r = r * ( 2.0D+00 * k + ip ) & + * ( 2.0D+00 * k - 1.0D+00 + ip ) / ( 2.0D+00 * k ) ** 2 + end do + qs0 = qs0 + ap(m-l+1) * r + end do + + qs = ( -1.0D+00 ) ** ip * ck1 * ( ck1 * qs0 ) / c + qt = - 2.0D+00 / ck1 * qs + + return +end +function r8_gamma_log ( x ) + +!*****************************************************************************80 +! +!! R8_GAMMA_LOG evaluates the logarithm of the gamma function. +! +! Discussion: +! +! This routine calculates the LOG(GAMMA) function for a positive real +! argument X. Computation is based on an algorithm outlined in +! references 1 and 2. The program uses rational functions that +! theoretically approximate LOG(GAMMA) to at least 18 significant +! decimal digits. The approximation for X > 12 is from reference +! 3, while approximations for X < 12.0 are similar to those in +! reference 1, but are unpublished. +! +! Licensing: +! +! This code is distributed under the GNU LGPL license. +! +! Modified: +! +! 15 April 2013 +! +! Author: +! +! Original FORTRAN77 version by William Cody, Laura Stoltz. +! FORTRAN90 version by John Burkardt. +! +! Reference: +! +! William Cody, Kenneth Hillstrom, +! Chebyshev Approximations for the Natural Logarithm of the +! Gamma Function, +! Mathematics of Computation, +! Volume 21, Number 98, April 1967, pages 198-203. +! +! Kenneth Hillstrom, +! ANL/AMD Program ANLC366S, DGAMMA/DLGAMA, +! May 1969. +! +! John Hart, Ward Cheney, Charles Lawson, Hans Maehly, +! Charles Mesztenyi, John Rice, Henry Thatcher, +! Christoph Witzgall, +! Computer Approximations, +! Wiley, 1968, +! LC: QA297.C64. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument of the function. +! +! Output, real ( kind = 8 ) R8_GAMMA_LOG, the value of the function. +! + implicit none + + real ( kind = 8 ), dimension ( 7 ) :: c = (/ & + -1.910444077728D-03, & + 8.4171387781295D-04, & + -5.952379913043012D-04, & + 7.93650793500350248D-04, & + -2.777777777777681622553D-03, & + 8.333333333333333331554247D-02, & + 5.7083835261D-03 /) + real ( kind = 8 ) corr + real ( kind = 8 ) :: d1 = -5.772156649015328605195174D-01 + real ( kind = 8 ) :: d2 = 4.227843350984671393993777D-01 + real ( kind = 8 ) :: d4 = 1.791759469228055000094023D+00 + real ( kind = 8 ), parameter :: frtbig = 2.25D+76 + integer ( kind = 4 ) i + real ( kind = 8 ), dimension ( 8 ) :: p1 = (/ & + 4.945235359296727046734888D+00, & + 2.018112620856775083915565D+02, & + 2.290838373831346393026739D+03, & + 1.131967205903380828685045D+04, & + 2.855724635671635335736389D+04, & + 3.848496228443793359990269D+04, & + 2.637748787624195437963534D+04, & + 7.225813979700288197698961D+03 /) + real ( kind = 8 ), dimension ( 8 ) :: p2 = (/ & + 4.974607845568932035012064D+00, & + 5.424138599891070494101986D+02, & + 1.550693864978364947665077D+04, & + 1.847932904445632425417223D+05, & + 1.088204769468828767498470D+06, & + 3.338152967987029735917223D+06, & + 5.106661678927352456275255D+06, & + 3.074109054850539556250927D+06 /) + real ( kind = 8 ), dimension ( 8 ) :: p4 = (/ & + 1.474502166059939948905062D+04, & + 2.426813369486704502836312D+06, & + 1.214755574045093227939592D+08, & + 2.663432449630976949898078D+09, & + 2.940378956634553899906876D+10, & + 1.702665737765398868392998D+11, & + 4.926125793377430887588120D+11, & + 5.606251856223951465078242D+11 /) + real ( kind = 8 ), dimension ( 8 ) :: q1 = (/ & + 6.748212550303777196073036D+01, & + 1.113332393857199323513008D+03, & + 7.738757056935398733233834D+03, & + 2.763987074403340708898585D+04, & + 5.499310206226157329794414D+04, & + 6.161122180066002127833352D+04, & + 3.635127591501940507276287D+04, & + 8.785536302431013170870835D+03 /) + real ( kind = 8 ), dimension ( 8 ) :: q2 = (/ & + 1.830328399370592604055942D+02, & + 7.765049321445005871323047D+03, & + 1.331903827966074194402448D+05, & + 1.136705821321969608938755D+06, & + 5.267964117437946917577538D+06, & + 1.346701454311101692290052D+07, & + 1.782736530353274213975932D+07, & + 9.533095591844353613395747D+06 /) + real ( kind = 8 ), dimension ( 8 ) :: q4 = (/ & + 2.690530175870899333379843D+03, & + 6.393885654300092398984238D+05, & + 4.135599930241388052042842D+07, & + 1.120872109616147941376570D+09, & + 1.488613728678813811542398D+10, & + 1.016803586272438228077304D+11, & + 3.417476345507377132798597D+11, & + 4.463158187419713286462081D+11 /) + real ( kind = 8 ) r8_gamma_log + real ( kind = 8 ) res + real ( kind = 8 ), parameter :: sqrtpi = 0.9189385332046727417803297D+00 + real ( kind = 8 ) x + real ( kind = 8 ), parameter :: xbig = 2.55D+305 + real ( kind = 8 ) xden + real ( kind = 8 ), parameter :: xinf = 1.79D+308 + real ( kind = 8 ) xm1 + real ( kind = 8 ) xm2 + real ( kind = 8 ) xm4 + real ( kind = 8 ) xnum + real ( kind = 8 ) y + real ( kind = 8 ) ysq + + y = x + + if ( 0.0D+00 < y .and. y <= xbig ) then + + if ( y <= epsilon ( y ) ) then + + res = - log ( y ) +! +! EPS < X <= 1.5. +! + else if ( y <= 1.5D+00 ) then + + if ( y < 0.6796875D+00 ) then + corr = -log ( y ) + xm1 = y + else + corr = 0.0D+00 + xm1 = ( y - 0.5D+00 ) - 0.5D+00 + end if + + if ( y <= 0.5D+00 .or. 0.6796875D+00 <= y ) then + + xden = 1.0D+00 + xnum = 0.0D+00 + do i = 1, 8 + xnum = xnum * xm1 + p1(i) + xden = xden * xm1 + q1(i) + end do + + res = corr + ( xm1 * ( d1 + xm1 * ( xnum / xden ) ) ) + + else + + xm2 = ( y - 0.5D+00 ) - 0.5D+00 + xden = 1.0D+00 + xnum = 0.0D+00 + do i = 1, 8 + xnum = xnum * xm2 + p2(i) + xden = xden * xm2 + q2(i) + end do + + res = corr + xm2 * ( d2 + xm2 * ( xnum / xden ) ) + + end if +! +! 1.5 < X <= 4.0. +! + else if ( y <= 4.0D+00 ) then + + xm2 = y - 2.0D+00 + xden = 1.0D+00 + xnum = 0.0D+00 + do i = 1, 8 + xnum = xnum * xm2 + p2(i) + xden = xden * xm2 + q2(i) + end do + + res = xm2 * ( d2 + xm2 * ( xnum / xden ) ) +! +! 4.0 < X <= 12.0. +! + else if ( y <= 12.0D+00 ) then + + xm4 = y - 4.0D+00 + xden = -1.0D+00 + xnum = 0.0D+00 + do i = 1, 8 + xnum = xnum * xm4 + p4(i) + xden = xden * xm4 + q4(i) + end do + + res = d4 + xm4 * ( xnum / xden ) +! +! Evaluate for 12 <= argument. +! + else + + res = 0.0D+00 + + if ( y <= frtbig ) then + + res = c(7) + ysq = y * y + + do i = 1, 6 + res = res / ysq + c(i) + end do + + end if + + res = res / y + corr = log ( y ) + res = res + sqrtpi - 0.5D+00 * corr + res = res + y * ( corr - 1.0D+00 ) + + end if +! +! Return for bad arguments. +! + else + + res = xinf + + end if +! +! Final adjustments and return. +! + r8_gamma_log = res + + return +end +subroutine rctj ( n, x, nm, rj, dj ) + +!*****************************************************************************80 +! +!! RCTJ computes Riccati-Bessel function of the first kind, and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 18 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of jn(x). +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, real ( kind = 8 ) RJ(0:N), the values of x jn(x). +! +! Output, real ( kind = 8 ) DJ(0:N), the values of [x jn(x)]'. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) cs + real ( kind = 8 ) dj(0:n) + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) rj(0:n) + real ( kind = 8 ) rj0 + real ( kind = 8 ) rj1 + real ( kind = 8 ) x + + nm = n + + if ( abs ( x ) < 1.0D-100 ) then + do k = 0, n + rj(k) = 0.0D+00 + dj(k) = 0.0D+00 + end do + dj(0) = 1.0D+00 + return + end if + + rj(0) = sin ( x ) + rj(1) = rj(0) / x - cos ( x ) + rj0 = rj(0) + rj1 = rj(1) + + if ( 2 <= n ) then + + m = msta1 ( x, 200 ) + + if ( m < n ) then + nm = m + else + m = msta2 ( x, n, 15 ) + end if + + f0 = 0.0D+00 + f1 = 1.0D-100 + do k = m, 0, -1 + f = ( 2.0D+00 * k + 3.0D+00 ) * f1 / x - f0 + if ( k <= nm ) then + rj(k) = f + end if + f0 = f1 + f1 = f + end do + + if ( abs ( rj1 ) < abs ( rj0 ) ) then + cs = rj0 / f + else + cs = rj1 / f0 + end if + + do k = 0, nm + rj(k) = cs * rj(k) + end do + + end if + + dj(0) = cos ( x ) + do k = 1, nm + dj(k) = - k * rj(k) / x + rj(k-1) + end do + + return +end +subroutine rcty ( n, x, nm, ry, dy ) + +!*****************************************************************************80 +! +!! RCTY computes Riccati-Bessel function of the second kind, and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 18 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of yn(x). +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, real ( kind = 8 ) RY(0:N), the values of x yn(x). +! +! Output, real ( kind = 8 ) DY(0:N), the values of [x yn(x)]'. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) dy(0:n) + integer ( kind = 4 ) k + integer ( kind = 4 ) nm + real ( kind = 8 ) rf0 + real ( kind = 8 ) rf1 + real ( kind = 8 ) rf2 + real ( kind = 8 ) ry(0:n) + real ( kind = 8 ) x + + nm = n + + if ( x < 1.0D-60 ) then + do k = 0, n + ry(k) = -1.0D+300 + dy(k) = 1.0D+300 + end do + ry(0) = -1.0D+00 + dy(0) = 0.0D+00 + return + end if + + ry(0) = - cos ( x ) + ry(1) = ry(0) / x - sin ( x ) + rf0 = ry(0) + rf1 = ry(1) + do k = 2, n + rf2 = ( 2.0D+00 * k - 1.0D+00 ) * rf1 / x - rf0 + if ( 1.0D+300 < abs ( rf2 ) ) then + exit + end if + ry(k) = rf2 + rf0 = rf1 + rf1 = rf2 + end do + + nm = k - 1 + dy(0) = sin ( x ) + do k = 1, nm + dy(k) = - k * ry(k) / x + ry(k-1) + end do + + return +end +subroutine refine ( kd, m, q, a, iflag ) + +!*****************************************************************************80 +! +!! REFINE refines an estimate of the characteristic value of Mathieu functions. +! +! Discussion: +! +! This procedure calculates the accurate characteristic value +! by the secant method. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 20 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) KD, the case code: +! 1, for cem(x,q) ( m = 0,2,4,...) +! 2, for cem(x,q) ( m = 1,3,5,...) +! 3, for sem(x,q) ( m = 1,3,5,...) +! 4, for sem(x,q) ( m = 2,4,6,...) +! +! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. +! +! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. +! +! Input/output, real ( kind = 8 ) A, the characteristic value, which +! should have been refined on output. +! + implicit none + + real ( kind = 8 ) a + real ( kind = 8 ) ca + real ( kind = 8 ) delta + real ( kind = 8 ) eps + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + integer ( kind = 4 ) it + integer ( kind = 4 ) iflag + integer ( kind = 4 ) kd + integer ( kind = 4 ) m + integer ( kind = 4 ) mj + real ( kind = 8 ) q + real ( kind = 8 ) x + real ( kind = 8 ) x0 + real ( kind = 8 ) x1 + + eps = 1.0D-14 + mj = 10 + m + ca = a + delta = 0.0D+00 + x0 = a + call cvf ( kd, m, q, x0, mj, f0 ) + x1 = 1.002D+00 * a + call cvf ( kd, m, q, x1, mj, f1 ) + + do + + do it = 1, 100 + mj = mj + 1 + x = x1 - ( x1 - x0 ) / ( 1.0D+00 - f0 / f1 ) + call cvf ( kd, m, q, x, mj, f ) + if ( abs ( 1.0D+00 - x1 / x ) < eps .or. f == 0.0D+00 ) then + exit + end if + x0 = x1 + f0 = f1 + x1 = x + f1 = f + end do + + a = x + + if ( 0.05D+00 < delta ) then + a = ca + if ( iflag < 0 ) then + iflag = -10 + end if + return + end if + + if ( abs ( ( a - ca ) / ca ) <= 0.05D+00 ) then + exit + end if + + x0 = ca + delta = delta + 0.005D+00 + call cvf ( kd, m, q, x0, mj, f0 ) + x1 = ( 1.0D+00 + delta ) * ca + call cvf ( kd, m, q, x1, mj, f1 ) + + end do + + return +end +subroutine rmn1 ( m, n, c, x, df, kd, r1f, r1d ) + +!*****************************************************************************80 +! +!! RMN1 computes prolate and oblate spheroidal functions of the first kind. +! +! Discussion: +! +! This procedure computes prolate and oblate spheroidal radial +! functions of the first kind for given m, n, c and x. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 29 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... +! +! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... +! +! Input, real ( kind = 8 ) C, spheroidal parameter. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Input, real ( kind = 8 ) DF(*), the expansion coefficients. +! +! Input, integer ( kind = 4 ) KD, the function code. +! 1, the prolate function. +! -1, the oblate function. +! +! Output, real ( kind = 8 ) R1F, R1D, the function and derivative. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) b0 + real ( kind = 8 ) c + real ( kind = 8 ) ck(200) + real ( kind = 8 ) cx + real ( kind = 8 ) df(200) + real ( kind = 8 ) dj(0:251) + real ( kind = 8 ) eps + integer ( kind = 4 ) ip + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) kd + integer ( kind = 4 ) l + integer ( kind = 4 ) lg + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nm + integer ( kind = 4 ) nm1 + integer ( kind = 4 ) nm2 + integer ( kind = 4 ) np + real ( kind = 8 ) r + real ( kind = 8 ) r0 + real ( kind = 8 ) r1 + real ( kind = 8 ) r1d + real ( kind = 8 ) r1f + real ( kind = 8 ) r2 + real ( kind = 8 ) r3 + real ( kind = 8 ) reg + real ( kind = 8 ) sa0 + real ( kind = 8 ) sj(0:251) + real ( kind = 8 ) suc + real ( kind = 8 ) sud + real ( kind = 8 ) sum + real ( kind = 8 ) sw + real ( kind = 8 ) sw1 + real ( kind = 8 ) x + + eps = 1.0D-14 + nm1 = int ( ( n - m ) / 2 ) + if ( n - m == 2 * nm1 ) then + ip = 0 + else + ip = 1 + end if + nm = 25 + nm1 + int ( c ) + reg = 1.0D+00 + if ( 80 < m + nm ) then + reg = 1.0D-200 + end if + r0 = reg + do j = 1, 2 * m + ip + r0 = r0 * j + end do + r = r0 + suc = r * df(1) + do k = 2, nm + r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & + / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) + suc = suc + r * df(k) + + if ( nm1 < k .and. abs ( suc - sw ) < abs ( suc ) * eps ) then + exit + end if + + sw = suc + + end do + + if ( x == 0.0D+00 ) then + + call sckb ( m, n, c, df, ck ) + sum = 0.0D+00 + do j = 1, nm + sum = sum + ck(j) + if ( abs ( sum - sw1 ) < abs ( sum ) * eps ) then + exit + end if + sw1 = sum + end do + + r1 = 1.0D+00 + do j = 1, ( n + m + ip ) / 2 + r1 = r1 * ( j + 0.5D+00 * ( n + m + ip ) ) + end do + + r2 = 1.0D+00 + do j = 1, m + r2 = 2.0D+00 * c * r2 * j + end do + + r3 = 1.0D+00 + do j = 1, ( n - m - ip ) / 2 + r3 = r3 * j + end do + + sa0 = ( 2.0D+00 * ( m + ip ) + 1.0D+00 ) * r1 & + / ( 2.0D+00 ** n * c ** ip * r2 * r3 ) + + if ( ip == 0 ) then + r1f = sum / ( sa0 * suc ) * df(1) * reg + r1d = 0.0D+00 + else if ( ip == 1 ) then + r1f = 0.0D+00 + r1d = sum / ( sa0 * suc ) * df(1) * reg + end if + + return + + end if + + cx = c * x + nm2 = 2 * nm + m + call sphj ( nm2, cx, nm2, sj, dj ) + a0 = ( 1.0D+00 - kd / ( x * x ) ) ** ( 0.5D+00 * m ) / suc + r1f = 0.0D+00 + do k = 1, nm + l = 2 * k + m - n - 2 + ip + if ( l == 4 * int ( l / 4 ) ) then + lg = 1 + else + lg = -1 + end if + if ( k == 1 ) then + r = r0 + else + r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & + / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) + end if + np = m + 2 * k - 2 + ip + r1f = r1f + lg * r * df(k) * sj(np) + if ( nm1 < k .and. abs ( r1f - sw ) < abs ( r1f ) * eps ) then + exit + end if + sw = r1f + end do + + r1f = r1f * a0 + b0 = kd * m / x ** 3.0D+00 / ( 1.0D+00 - kd / ( x * x ) ) * r1f + sud = 0.0D+00 + + do k = 1, nm + + l = 2 * k + m - n - 2 + ip + + if ( l == 4 * int ( l / 4 ) ) then + lg = 1 + else + lg = -1 + end if + + if ( k == 1 ) then + r = r0 + else + r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & + / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) + end if + + np = m + 2 * k - 2 + ip + sud = sud + lg * r * df(k) * dj(np) + if ( nm1 < k .and. abs ( sud - sw ) < abs ( sud ) * eps ) then + exit + end if + sw = sud + end do + + r1d = b0 + a0 * c * sud + + return +end +subroutine rmn2l ( m, n, c, x, df, kd, r2f, r2d, id ) + +!*****************************************************************************80 +! +!! RMN2L: prolate and oblate spheroidal functions, second kind, large CX. +! +! Discussion: +! +! This procedure computes prolate and oblate spheroidal radial functions +! of the second kind for given m, n, c and a large cx. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 30 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... +! +! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... +! +! Input, real ( kind = 8 ) C, spheroidal parameter. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Input, real ( kind = 8 ) DF(*), the expansion coefficients. +! +! Input, integer ( kind = 4 ) KD, the function code. +! 1, the prolate function. +! -1, the oblate function. +! +! Output, real ( kind = 8 ) R2F, R2D, the function and derivative values. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) b0 + real ( kind = 8 ) c + real ( kind = 8 ) cx + real ( kind = 8 ) df(200) + real ( kind = 8 ) dy(0:251) + real ( kind = 8 ) eps + real ( kind = 8 ) eps1 + real ( kind = 8 ) eps2 + integer ( kind = 4 ) id + integer ( kind = 4 ) id1 + integer ( kind = 4 ) id2 + integer ( kind = 4 ) ip + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) kd + integer ( kind = 4 ) l + integer ( kind = 4 ) lg + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nm + integer ( kind = 4 ) nm1 + integer ( kind = 4 ) nm2 + integer ( kind = 4 ) np + real ( kind = 8 ) r + real ( kind = 8 ) r0 + real ( kind = 8 ) r2d + real ( kind = 8 ) r2f + real ( kind = 8 ) reg + real ( kind = 8 ) sw + real ( kind = 8 ) suc + real ( kind = 8 ) sud + real ( kind = 8 ) sy(0:251) + real ( kind = 8 ) x + + eps = 1.0D-14 + + nm1 = int ( ( n - m ) / 2 ) + + if ( n - m == 2 * nm1 ) then + ip = 0 + else + ip = 1 + end if + nm = 25 + nm1 + int ( c ) + + if ( 80 < m + nm ) then + reg = 1.0D-200 + else + reg = 1.0D+00 + end if + nm2 = 2 * nm + m + cx = c * x + call sphy ( nm2, cx, nm2, sy, dy ) + r0 = reg + do j = 1, 2 * m + ip + r0 = r0 * j + end do + r = r0 + suc = r * df(1) + do k = 2, nm + r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & + / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) + suc = suc + r * df(k) + if ( nm1 < k .and. abs ( suc - sw ) < abs ( suc ) * eps ) then + exit + end if + sw = suc + end do + + a0 = ( 1.0D+00 - kd / ( x * x ) ) ** ( 0.5D+00 * m ) / suc + r2f = 0.0D+00 + do k = 1, nm + l = 2 * k + m - n - 2 + ip + if ( l == 4 * int ( l / 4 ) ) then + lg = 1 + else + lg = -1 + end if + + if ( k == 1 ) then + r = r0 + else + r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & + / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) + end if + + np = m + 2 * k - 2 + ip + r2f = r2f + lg * r * ( df(k) * sy(np) ) + eps1 = abs ( r2f - sw ) + if ( nm1 < k .and. eps1 < abs ( r2f ) * eps ) then + exit + end if + sw = r2f + end do + + id1 = int ( log10 ( eps1 / abs ( r2f ) + eps ) ) + r2f = r2f * a0 + + if ( nm2 <= np ) then + id = 10 + return + end if + + b0 = kd * m / x ** 3.0D+00 / ( 1.0D+00 - kd / ( x * x ) ) * r2f + sud = 0.0D+00 + do k = 1, nm + l = 2 * k + m - n - 2 + ip + if ( l == 4 * int ( l / 4 ) ) then + lg = 1 + else + lg = -1 + end if + if (k == 1) then + r = r0 + else + r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & + / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) + end if + np = m + 2 * k - 2 + ip + sud = sud + lg * r * ( df(k) * dy(np) ) + eps2 = abs ( sud - sw ) + if ( nm1 < k .and. eps2 < abs ( sud ) * eps ) then + exit + end if + sw = sud + end do + + r2d = b0 + a0 * c * sud + id2 = int ( log10 ( eps2 / abs ( sud ) + eps ) ) + id = max ( id1, id2 ) + + return +end +subroutine rmn2so ( m, n, c, x, cv, df, kd, r2f, r2d ) + +!*****************************************************************************80 +! +!! RMN2SO: oblate radial functions of the second kind with small argument. +! +! Discussion: +! +! This procedure computes oblate radial functions of the second kind +! with a small argument, Rmn(-ic,ix) and Rmn'(-ic,ix). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 27 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... +! +! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... +! +! Input, real ( kind = 8 ) C, spheroidal parameter. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Input, real ( kind = 8 ) CV, the characteristic value. +! +! Input, real ( kind = 8 ) DF(*), the expansion coefficients. +! +! Input, integer ( kind = 4 ) KD, the function code. +! 1, the prolate function. +! -1, the oblate function. +! +! Output, real ( kind = 8 ) R2F, R2D, the values of Rmn(-ic,ix) +! and Rmn'(-ic,ix). +! + implicit none + + real ( kind = 8 ) bk(200) + real ( kind = 8 ) c + real ( kind = 8 ) ck(200) + real ( kind = 8 ) ck1 + real ( kind = 8 ) ck2 + real ( kind = 8 ) cv + real ( kind = 8 ) df(200) + real ( kind = 8 ) dn(200) + real ( kind = 8 ) eps + real ( kind = 8 ) gd + real ( kind = 8 ) gf + real ( kind = 8 ) h0 + integer ( kind = 4 ) ip + integer ( kind = 4 ) j + integer ( kind = 4 ) kd + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nm + real ( kind = 8 ) pi + real ( kind = 8 ) qs + real ( kind = 8 ) qt + real ( kind = 8 ) r1d + real ( kind = 8 ) r1f + real ( kind = 8 ) r2d + real ( kind = 8 ) r2f + real ( kind = 8 ) sum + real ( kind = 8 ) sw + real ( kind = 8 ) x + + if ( abs ( df(1) ) <= 1.0D-280 ) then + r2f = 1.0D+300 + r2d = 1.0D+300 + return + end if + + eps = 1.0D-14 + pi = 3.141592653589793D+00 + nm = 25 + int ( ( n - m ) / 2 + c ) + if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then + ip = 0 + else + ip = 1 + end if + + call sckb ( m, n, c, df, ck ) + call kmn ( m, n, c, cv, kd, df, dn, ck1, ck2 ) + call qstar ( m, n, c, ck, ck1, qs, qt ) + call cbk ( m, n, c, cv, qt, ck, bk ) + + if ( x == 0.0D+00 ) then + + sum = 0.0D+00 + do j = 1, nm + sum = sum + ck(j) + if ( abs ( sum - sw ) < abs ( sum ) * eps ) then + exit + end if + sw = sum + end do + + if ( ip == 0 ) then + r1f = sum / ck1 + r2f = - 0.5D+00 * pi * qs * r1f + r2d = qs * r1f + bk(1) + else if ( ip == 1 ) then + r1d = sum / ck1 + r2f = bk(1) + r2d = -0.5D+00 * pi * qs * r1d + end if + + return + + else + + call gmn ( m, n, c, x, bk, gf, gd ) + call rmn1 ( m, n, c, x, df, kd, r1f, r1d ) + h0 = atan ( x ) - 0.5D+00 * pi + r2f = qs * r1f * h0 + gf + r2d = qs * ( r1d * h0 + r1f / ( 1.0D+00 + x * x ) ) + gd + + end if + + return +end +subroutine rmn2sp ( m, n, c, x, cv, df, kd, r2f, r2d ) + +!*****************************************************************************80 +! +!! RMN2SP: prolate, oblate spheroidal radial functions, kind 2, small argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 28 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... +! +! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... +! +! Input, real ( kind = 8 ) C, spheroidal parameter. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Input, real ( kind = 8 ) CV, the characteristic value. +! +! Input, real ( kind = 8 ) DF(*), the expansion coefficients. +! +! Input, integer ( kind = 4 ) KD, the function code. +! 1, the prolate function. +! -1, the oblate function. +! +! Output, real ( kind = 8 ) R2F, R2D, the values of the function and +! its derivative. +! + implicit none + + real ( kind = 8 ) c + real ( kind = 8 ) ck1 + real ( kind = 8 ) ck2 + real ( kind = 8 ) cv + real ( kind = 8 ) df(200) + real ( kind = 8 ) dn(200) + real ( kind = 8 ) eps + real ( kind = 8 ) ga + real ( kind = 8 ) gb + real ( kind = 8 ) gc + integer ( kind = 4 ) ip + integer ( kind = 4 ) j + integer ( kind = 4 ) j1 + integer ( kind = 4 ) j2 + integer ( kind = 4 ) k + integer ( kind = 4 ) kd + integer ( kind = 4 ) ki + integer ( kind = 4 ) l1 + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nm + integer ( kind = 4 ) nm1 + integer ( kind = 4 ) nm2 + integer ( kind = 4 ) nm3 + real ( kind = 8 ) pd(0:251) + real ( kind = 8 ) pm(0:251) + real ( kind = 8 ) qd(0:251) + real ( kind = 8 ) qm(0:251) + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) r2d + real ( kind = 8 ) r2f + real ( kind = 8 ) r3 + real ( kind = 8 ) r4 + real ( kind = 8 ) sd + real ( kind = 8 ) sd0 + real ( kind = 8 ) sd1 + real ( kind = 8 ) sd2 + real ( kind = 8 ) sdm + real ( kind = 8 ) sf + real ( kind = 8 ) spd1 + real ( kind = 8 ) spd2 + real ( kind = 8 ) spl + real ( kind = 8 ) su0 + real ( kind = 8 ) su1 + real ( kind = 8 ) su2 + real ( kind = 8 ) sum + real ( kind = 8 ) sw + real ( kind = 8 ) x + + if ( abs ( df(1) ) < 1.0D-280 ) then + r2f = 1.0D+300 + r2d = 1.0D+300 + return + end if + + eps = 1.0D-14 + + nm1 = int ( ( n - m ) / 2 ) + + if ( n - m == 2 * nm1 ) then + ip = 0 + else + ip = 1 + end if + + nm = 25 + nm1 + int ( c ) + nm2 = 2 * nm + m + call kmn ( m, n, c, cv, kd, df, dn, ck1, ck2 ) + call lpmns ( m, nm2, x, pm, pd ) + call lqmns ( m, nm2, x, qm, qd ) + + su0 = 0.0D+00 + do k = 1, nm + j = 2 * k - 2 + m + ip + su0 = su0 + df(k) * qm(j) + if ( nm1 < k .and. abs ( su0 - sw ) < abs ( su0 ) * eps ) then + exit + end if + sw = su0 + end do + + sd0 = 0.0D+00 + + do k = 1, nm + j = 2 * k - 2 + m + ip + sd0 = sd0 + df(k) * qd(j) + if ( nm1 < k .and. abs ( sd0 - sw ) < abs ( sd0 ) * eps ) then + exit + end if + sw = sd0 + end do + + su1 = 0.0D+00 + sd1 = 0.0D+00 + do k = 1, m + j = m - 2 * k + ip + if ( j < 0 ) then + j = - j - 1 + end if + su1 = su1 + dn(k) * qm(j) + sd1 = sd1 + dn(k) * qd(j) + end do + + ga = ( ( x - 1.0D+00 ) / ( x + 1.0D+00 ) ) ** ( 0.5D+00 * m ) + + do k = 1, m + + j = m - 2 * k + ip + + if ( 0 <= j ) then + cycle + end if + + if ( j < 0 ) then + j = - j - 1 + end if + r1 = 1.0D+00 + do j1 = 1, j + r1 = ( m + j1 ) * r1 + end do + r2 = 1.0D+00 + do j2 = 1, m - j - 2 + r2 = j2 * r2 + end do + r3 = 1.0D+00 + sf = 1.0D+00 + do l1 = 1, j + r3 = 0.5D+00 * r3 * ( - j + l1 - 1.0D+00 ) * ( j + l1 ) & + / ( ( m + l1 ) * l1 ) * ( 1.0D+00 - x ) + sf = sf + r3 + end do + + if ( m - j <= 1 ) then + gb = 1.0D+00 + else + gb = ( m - j - 1.0D+00 ) * r2 + end if + + spl = r1 * ga * gb * sf + su1 = su1 + ( -1 ) ** ( j + m ) * dn(k) * spl + spd1 = m / ( x * x - 1.0D+00 ) * spl + gc = 0.5D+00 * j * ( j + 1.0 ) / ( m + 1.0D+00 ) + sd = 1.0D+00 + r4 = 1.0D+00 + do l1 = 1, j - 1 + r4 = 0.5D+00 * r4 * ( - j + l1 ) * ( j + l1 + 1.0D+00 ) & + / ( ( m + l1 + 1.0D+00 ) * l1 ) * ( 1.0D+00 - x ) + sd = sd + r4 + end do + + spd2 = r1 * ga * gb * gc * sd + sd1 = sd1 + ( - 1 ) ** ( j + m ) * dn(k) * ( spd1 + spd2 ) + + end do + + su2 = 0.0D+00 + ki = ( 2 * m + 1 + ip ) / 2 + nm3 = nm + ki + do k = ki, nm3 + j = 2 * k - 1 - m - ip + su2 = su2 + dn(k) * pm(j) + if ( m < j .and. & + abs ( su2 - sw ) < abs ( su2 ) * eps ) then + exit + end if + sw = su2 + end do + + sd2 = 0.0D+00 + + do k = ki, nm3 + j = 2 * k - 1 - m - ip + sd2 = sd2 + dn(k) * pd(j) + if ( m < j .and. & + abs ( sd2 - sw ) < abs ( sd2 ) * eps ) then + exit + end if + sw = sd2 + end do + + sum = su0 + su1 + su2 + sdm = sd0 + sd1 + sd2 + r2f = sum / ck2 + r2d = sdm / ck2 + + return +end +subroutine rswfo ( m, n, c, x, cv, kf, r1f, r1d, r2f, r2d ) + +!*****************************************************************************80 +! +!! RSWFO computes prolate spheroidal radial function of first and second kinds. +! +! Discussion: +! +! This procedure computes oblate radial functions of the first +! and second kinds, and their derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 07 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... +! +! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... +! +! Input, real ( kind = 8 ) C, spheroidal parameter. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Input, real ( kind = 8 ) CV, the characteristic value. +! +! Input, integer ( kind = 4 ) KF, the function code. +! 1, for the first kind +! 2, for the second kind +! 3, for both the first and second kinds. +! +! Output, real ( kind = 8 ) R1F, the radial function of the first kind; +! +! Output, real ( kind = 8 ) R1D, the derivative of the radial function of +! the first kind; +! +! Output, real ( kind = 8 ) R2F, the radial function of the second kind; +! +! Output, real ( kind = 8 ) R2D, the derivative of the radial function of +! the second kind; +! + implicit none + + real ( kind = 8 ) c + real ( kind = 8 ) cv + real ( kind = 8 ) df(200) + integer ( kind = 4 ) id + integer ( kind = 4 ) kd + integer ( kind = 4 ) kf + integer ( kind = 4 ) m + integer ( kind = 4 ) n + real ( kind = 8 ) r1d + real ( kind = 8 ) r1f + real ( kind = 8 ) r2d + real ( kind = 8 ) r2f + real ( kind = 8 ) x + + kd = -1 + call sdmn ( m, n, c, cv, kd, df ) + + if ( kf /= 2 ) then + call rmn1 ( m, n, c, x, df, kd, r1f, r1d ) + end if + + if ( 1 < kf ) then + id = 10 + if ( 1.0D-08 < x ) then + call rmn2l ( m, n, c, x, df, kd, r2f, r2d, id ) + end if + if ( -1 < id ) then + call rmn2so ( m, n, c, x, cv, df, kd, r2f, r2d ) + end if + end if + + return +end +subroutine rswfp ( m, n, c, x, cv, kf, r1f, r1d, r2f, r2d ) + +!*****************************************************************************80 +! +!! RSWFP computes prolate spheroidal radial function of first and second kinds. +! +! Discussion: +! +! This procedure computes prolate spheriodal radial functions of the +! first and second kinds, and their derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 07 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... +! +! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... +! +! Input, real ( kind = 8 ) C, spheroidal parameter. +! +! Input, real ( kind = 8 ) X, the argument of the radial function, 1 < X. +! +! Input, real ( kind = 8 ) CV, the characteristic value. +! +! Input, integer ( kind = 4 ) KF, the function code. +! 1, for the first kind +! 2, for the second kind +! 3, for both the first and second kinds. +! +! Output, real ( kind = 8 ) R1F, the radial function of the first kind; +! +! Output, real ( kind = 8 ) R1D, the derivative of the radial function of +! the first kind; +! +! Output, real ( kind = 8 ) R2F, the radial function of the second kind; +! +! Output, real ( kind = 8 ) R2D, the derivative of the radial function of +! the second kind; +! + implicit none + + real ( kind = 8 ) c + real ( kind = 8 ) cv + real ( kind = 8 ) df(200) + integer ( kind = 4 ) id + integer ( kind = 4 ) kd + integer ( kind = 4 ) kf + integer ( kind = 4 ) m + integer ( kind = 4 ) n + real ( kind = 8 ) r1d + real ( kind = 8 ) r1f + real ( kind = 8 ) r2d + real ( kind = 8 ) r2f + real ( kind = 8 ) x + + kd = 1 + call sdmn ( m, n, c, cv, kd, df ) + + if ( kf /= 2 ) then + call rmn1 ( m, n, c, x, df, kd, r1f, r1d ) + end if + + if ( 1 < kf ) then + call rmn2l ( m, n, c, x, df, kd, r2f, r2d, id ) + if ( -8 < id ) then + call rmn2sp ( m, n, c, x, cv, df, kd, r2f, r2d ) + end if + end if + + return +end +subroutine scka ( m, n, c, cv, kd, ck ) + +!*****************************************************************************80 +! +!! SCKA: expansion coefficients for prolate and oblate spheroidal functions. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 22 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter. +! +! Input, integer ( kind = 4 ) N, the mode parameter. +! +! Input, real ( kind = 8 ) C, the spheroidal parameter. +! +! Input, real ( kind = 8 ) CV, the characteristic value. +! +! Input, integer ( kind = 4 ) KD, the function code. +! 1, the prolate function. +! -1, the oblate function. +! +! Output, real ( kind = 8 ) CK(*), the expansion coefficients. +! CK(1), CK(2),... correspond to c0, c2,..., and so on. +! + implicit none + + real ( kind = 8 ) c + real ( kind = 8 ) ck(200) + real ( kind = 8 ) cs + real ( kind = 8 ) cv + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) f2 + real ( kind = 8 ) fl + real ( kind = 8 ) fs + integer ( kind = 4 ) ip + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) k1 + integer ( kind = 4 ) kb + integer ( kind = 4 ) kd + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nm + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) s0 + real ( kind = 8 ) su1 + real ( kind = 8 ) su2 + + if ( c <= 1.0D-10 ) then + c = 1.0D-10 + end if + + nm = 25 + int ( ( n - m ) / 2 + c ) + cs = c * c * kd + + if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then + ip = 0 + else + ip = 1 + end if + + fs = 1.0D+00 + f1 = 0.0D+00 + f0 = 1.0D-100 + kb = 0 + ck(nm+1) = 0.0D+00 + + do k = nm, 1, -1 + + f = ((( 2.0D+00 * k + m + ip ) & + * ( 2.0D+00 * k + m + 1.0D+00 + ip ) - cv + cs ) * f0 & + - 4.0D+00 * ( k + 1.0D+00 ) * ( k + m + 1.0D+00 ) * f1 ) / cs + + if ( abs ( ck(k+1) ) < abs ( f ) ) then + + ck(k) = f + f1 = f0 + f0 = f + + if ( 1.0D+100 < abs ( f ) ) then + do k1 = nm, k, -1 + ck(k1) = ck(k1) * 1.0D-100 + end do + f1 = f1 * 1.0D-100 + f0 = f0 * 1.0D-100 + end if + + else + + kb = k + fl = ck(k+1) + f1 = 1.0D+00 + f2 = 0.25D+00 * ( ( m + ip ) * ( m + ip + 1.0D+00 ) & + - cv + cs ) / ( m + 1.0D+00 ) * f1 + ck(1) = f1 + + if ( kb == 1 ) then + fs = f2 + else if (kb == 2 ) then + ck(2) = f2 + fs = 0.125D+00 * ( ( ( m + ip + 2.0D+00 ) & + * ( m + ip + 3.0D+00 ) - cv + cs ) * f2 & + - cs * f1 ) / ( m + 2.0D+00 ) + else + ck(2) = f2 + do j = 3, kb + 1 + f = 0.25D+00 * ( ( ( 2.0D+00 * j + m + ip - 4.0D+00 ) & + * ( 2.0D+00 * j + m + ip - 3.0D+00 ) - cv + cs ) * f2 & + - cs * f1 ) / ( ( j - 1.0D+00 ) * ( j + m - 1.0D+00 ) ) + if ( j <= kb ) then + ck(j) = f + end if + f1 = f2 + f2 = f + end do + fs = f + end if + + exit + + end if + + end do + + su1 = 0.0D+00 + do k = 1, kb + su1 = su1 + ck(k) + end do + + su2 = 0.0D+00 + do k = kb + 1, nm + su2 = su2 + ck(k) + end do + + r1 = 1.0D+00 + do j = 1, ( n + m + ip ) / 2 + r1 = r1 * ( j + 0.5D+00 * ( n + m + ip ) ) + end do + + r2 = 1.0D+00 + do j = 1, ( n - m - ip ) / 2 + r2 = - r2 * j + end do + + if ( kb == 0 ) then + s0 = r1 / ( 2.0D+00 ** n * r2 * su2 ) + else + s0 = r1 / ( 2.0D+00 ** n * r2 * ( fl / fs * su1 + su2 ) ) + end if + + do k = 1, kb + ck(k) = fl / fs * s0 * ck(k) + end do + + do k = kb + 1, nm + ck(k) = s0 * ck(k) + end do + + return +end +subroutine sckb ( m, n, c, df, ck ) + +!*****************************************************************************80 +! +!! SCKB: expansion coefficients for prolate and oblate spheroidal functions. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 15 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter. +! +! Input, integer ( kind = 4 ) N, the mode parameter. +! +! Input, real ( kind = 8 ) C, the spheroidal parameter. +! +! Input, real ( kind = 8 ) DF(*), the expansion coefficients DK. +! +! Output, real ( kind = 8 ) CK(*), the expansion coefficients CK. +! + implicit none + + real ( kind = 8 ) c + real ( kind = 8 ) ck(200) + real ( kind = 8 ) d1 + real ( kind = 8 ) d2 + real ( kind = 8 ) d3 + real ( kind = 8 ) df(200) + real ( kind = 8 ) fac + integer ( kind = 4 ) i + integer ( kind = 4 ) i1 + integer ( kind = 4 ) i2 + integer ( kind = 4 ) ip + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nm + real ( kind = 8 ) r + real ( kind = 8 ) r1 + real ( kind = 8 ) reg + real ( kind = 8 ) sum + real ( kind = 8 ) sw + + c = max ( c, 1.0D-10 ) + + nm = 25 + int ( 0.5D+00 * ( n - m ) + c ) + + if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then + ip = 0 + else + ip = 1 + end if + + if ( 80 < m + nm ) then + reg = 1.0D-200 + else + reg = 1.0D+00 + end if + + fac = - 0.5D+00 ** m + + do k = 0, nm - 1 + + fac = - fac + i1 = 2 * k + ip + 1 + r = reg + do i = i1, i1 + 2 * m - 1 + r = r * i + end do + + i2 = k + m + ip + do i = i2, i2 + k - 1 + r = r * ( i + 0.5D+00 ) + end do + + sum = r * df(k+1) + do i = k + 1, nm + d1 = 2.0D+00 * i + ip + d2 = 2.0D+00 * m + d1 + d3 = i + m + ip - 0.5D+00 + r = r * d2 * ( d2 - 1.0D+00 ) * i * ( d3 + k ) & + / ( d1 * ( d1 - 1.0D+00 ) * ( i - k ) * d3 ) + sum = sum + r * df(i+1) + if ( abs ( sw - sum ) < abs ( sum ) * 1.0D-14 ) then + exit + end if + sw = sum + end do + + r1 = reg + do i = 2, m + k + r1 = r1 * i + end do + + ck(k+1) = fac * sum / r1 + + end do + + return +end +subroutine sdmn ( m, n, c, cv, kd, df ) + +!*****************************************************************************80 +! +!! SDMN: expansion coefficients for prolate and oblate spheroidal functions. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 29 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter. +! +! Input, integer ( kind = 4 ) N, the mode parameter. +! +! Input, real ( kind = 8 ) C, the spheroidal parameter. +! +! Input, real ( kind = 8 ) CV, the characteristic value. +! +! Input, integer ( kind = 4 ) KD, the function code. +! 1, the prolate function. +! -1, the oblate function. +! +! Output, real ( kind = 8 ) DF(*), expansion coefficients; +! DF(1), DF(2), ... correspond to d0, d2, ... for even n-m and d1, +! d3, ... for odd n-m +! + implicit none + + real ( kind = 8 ) a(200) + real ( kind = 8 ) c + real ( kind = 8 ) cs + real ( kind = 8 ) cv + real ( kind = 8 ) d(200) + real ( kind = 8 ) d2k + real ( kind = 8 ) df(200) + real ( kind = 8 ) dk0 + real ( kind = 8 ) dk1 + real ( kind = 8 ) dk2 + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) f2 + real ( kind = 8 ) fl + real ( kind = 8 ) fs + real ( kind = 8 ) g(200) + integer ( kind = 4 ) i + integer ( kind = 4 ) ip + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) k1 + integer ( kind = 4 ) kb + integer ( kind = 4 ) kd + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nm + real ( kind = 8 ) r1 + real ( kind = 8 ) r3 + real ( kind = 8 ) r4 + real ( kind = 8 ) s0 + real ( kind = 8 ) su1 + real ( kind = 8 ) su2 + real ( kind = 8 ) sw + + nm = 25 + int ( 0.5D+00 * ( n - m ) + c ) + + if ( c < 1.0D-10 ) then + do i = 1, nm + df(i) = 0D+00 + end do + df((n-m)/2+1) = 1.0D+00 + return + end if + + cs = c * c * kd + + if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then + ip = 0 + else + ip = 1 + end if + + do i = 1, nm + 2 + if ( ip == 0 ) then + k = 2 * ( i - 1 ) + else + k = 2 * i - 1 + end if + dk0 = m + k + dk1 = m + k + 1 + dk2 = 2 * ( m + k ) + d2k = 2 * m + k + a(i) = ( d2k + 2.0D+00 ) * ( d2k + 1.0D+00 ) & + / ( ( dk2 + 3.0D+00 ) * ( dk2 + 5.0D+00 ) ) * cs + d(i) = dk0 * dk1 & + + ( 2.0D+00 * dk0 * dk1 - 2.0D+00 * m * m - 1.0D+00 ) & + / ( ( dk2 - 1.0D+00 ) * ( dk2 + 3.0D+00 ) ) * cs + g(i) = k * ( k - 1.0D+00 ) / ( ( dk2 - 3.0D+00 ) & + * ( dk2 - 1.0D+00 ) ) * cs + end do + + fs = 1.0D+00 + f1 = 0.0D+00 + f0 = 1.0D-100 + kb = 0 + df(nm+1) = 0.0D+00 + + do k = nm, 1, -1 + + f = - ( ( d(k+1) - cv ) * f0 + a(k+1) * f1 ) / g(k+1) + + if ( abs ( df(k+1) ) < abs ( f ) ) then + + df(k) = f + f1 = f0 + f0 = f + if ( 1.0D+100 < abs ( f ) ) then + do k1 = k, nm + df(k1) = df(k1) * 1.0D-100 + end do + f1 = f1 * 1.0D-100 + f0 = f0 * 1.0D-100 + end if + + else + + kb = k + fl = df(k+1) + f1 = 1.0D-100 + f2 = - ( d(1) - cv ) / a(1) * f1 + df(1) = f1 + + if ( kb == 1 ) then + + fs = f2 + + else if ( kb == 2 ) then + + df(2) = f2 + fs = - ( ( d(2) - cv ) * f2 + g(2) * f1 ) / a(2) + + else + + df(2) = f2 + do j = 3, kb + 1 + f = - ( ( d(j-1) - cv ) * f2 + g(j-1) * f1 ) / a(j-1) + if ( j <= kb ) then + df(j) = f + end if + if ( 1.0D+100 < abs ( f ) ) then + do k1 = 1, j + df(k1) = df(k1) * 1.0D-100 + end do + f = f * 1.0D-100 + f2 = f2 * 1.0D-100 + end if + f1 = f2 + f2 = f + end do + fs = f + + end if + + exit + + end if + + end do + + su1 = 0.0D+00 + + r1 = 1.0D+00 + do j = m + ip + 1, 2 * ( m + ip ) + r1 = r1 * j + end do + + su1 = df(1) * r1 + do k = 2, kb + r1 = - r1 * ( k + m + ip - 1.5D+00 ) / ( k - 1.0D+00 ) + su1 = su1 + r1 * df(k) + end do + + su2 = 0.0D+00 + do k = kb + 1, nm + if ( k /= 1 ) then + r1 = - r1 * ( k + m + ip - 1.5D+00 ) / ( k - 1.0D+00 ) + end if + su2 = su2 + r1 * df(k) + if ( abs ( sw - su2 ) < abs ( su2 ) * 1.0D-14 ) then + exit + end if + sw = su2 + end do + + r3 = 1.0D+00 + do j = 1, ( m + n + ip ) / 2 + r3 = r3 * ( j + 0.5D+00 * ( n + m + ip ) ) + end do + + r4 = 1.0D+00 + do j = 1, ( n - m - ip ) / 2 + r4 = -4.0D+00 * r4 * j + end do + + s0 = r3 / ( fl * ( su1 / fs ) + su2 ) / r4 + do k = 1, kb + df(k) = fl / fs * s0 * df(k) + end do + + do k = kb + 1, nm + df(k) = s0 * df(k) + end do + + return +end +subroutine segv ( m, n, c, kd, cv, eg ) + +!*****************************************************************************80 +! +!! SEGV computes the characteristic values of spheroidal wave functions. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 28 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) M, the mode parameter. +! +! Input, integer ( kind = 4 ) N, the mode parameter. +! +! Input, real ( kind = 8 ) C, the spheroidal parameter. +! +! Input, integer ( kind = 4 ) KD, the function code. +! 1, the prolate function. +! -1, the oblate function. +! +! Output, real ( kind = 8 ) CV, the characteristic value. +! +! Output, real ( kind = 8 ) EG(*), the characteristic value for +! mode parameters m and n. ( L = n - m + 1 ) +! + implicit none + + real ( kind = 8 ) a(300) + real ( kind = 8 ) b(100) + real ( kind = 8 ) c + real ( kind = 8 ) cs + real ( kind = 8 ) cv + real ( kind = 8 ) cv0(100) + real ( kind = 8 ) d(300) + real ( kind = 8 ) d2k + real ( kind = 8 ) dk0 + real ( kind = 8 ) dk1 + real ( kind = 8 ) dk2 + real ( kind = 8 ) e(300) + real ( kind = 8 ) eg(200) + real ( kind = 8 ) f(300) + real ( kind = 8 ) g(300) + real ( kind = 8 ) h(100) + integer ( kind = 4 ) i + integer ( kind = 4 ) icm + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) k1 + integer ( kind = 4 ) kd + integer ( kind = 4 ) l + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) nm + integer ( kind = 4 ) nm1 + real ( kind = 8 ) s + real ( kind = 8 ) t + real ( kind = 8 ) t1 + real ( kind = 8 ) x1 + real ( kind = 8 ) xa + real ( kind = 8 ) xb + + if ( c < 1.0D-10 ) then + do i = 1, n + eg(i) = ( i + m ) * ( i + m - 1.0D+00 ) + end do + cv = eg(n-m+1) + return + end if + + icm = ( n - m + 2 ) / 2 + nm = 10 + int ( 0.5D+00 * ( n - m ) + c ) + cs = c * c * kd + + do l = 0, 1 + + do i = 1, nm + if ( l == 0 ) then + k = 2 * ( i - 1 ) + else + k = 2 * i - 1 + end if + dk0 = m + k + dk1 = m + k + 1 + dk2 = 2 * ( m + k ) + d2k = 2 * m + k + a(i) = ( d2k + 2.0D+00 ) * ( d2k + 1.0D+00 ) & + / ( ( dk2 + 3.0D+00 ) * ( dk2 + 5.0D+00 ) ) * cs + d(i) = dk0 * dk1 + ( 2.0D+00 * dk0 * dk1 & + - 2.0 * m * m - 1.0D+00 ) & + / ( ( dk2 - 1.0D+00 ) * ( dk2 + 3.0D+00 ) ) * cs + g(i) = k * ( k - 1.0D+00 ) / ( ( dk2 - 3.0D+00 ) & + * ( dk2 - 1.0D+00 ) ) * cs + end do + + do k = 2, nm + e(k) = sqrt ( a(k-1) * g(k) ) + f(k) = e(k) * e(k) + end do + + f(1) = 0.0D+00 + e(1) = 0.0D+00 + xa = d(nm) + abs ( e(nm) ) + xb = d(nm) - abs ( e(nm) ) + nm1 = nm - 1 + do i = 1, nm1 + t = abs ( e(i) ) + abs ( e(i+1) ) + t1 = d(i) + t + if ( xa < t1 ) then + xa = t1 + end if + t1 = d(i) - t + if ( t1 < xb ) then + xb = t1 + end if + end do + + do i = 1, icm + b(i) = xa + h(i) = xb + end do + + do k = 1, icm + + do k1 = k, icm + if ( b(k1) < b(k) ) then + b(k) = b(k1) + exit + end if + end do + + if ( k /= 1 .and. h(k) < h(k-1) ) then + h(k) = h(k-1) + end if + + do + + x1 = ( b(k) + h(k) ) /2.0D+00 + cv0(k) = x1 + + if ( abs ( ( b(k) - h(k) ) / x1 ) < 1.0D-14 ) then + exit + end if + + j = 0 + s = 1.0D+00 + + do i = 1, nm + + if ( s == 0.0D+00 ) then + s = s + 1.0D-30 + end if + t = f(i) / s + s = d(i) - t - x1 + if ( s < 0.0D+00 ) then + j = j + 1 + end if + end do + + if ( j < k ) then + + h(k) = x1 + + else + + b(k) = x1 + if ( icm <= j ) then + b(icm) = x1 + else + if ( h(j+1) < x1 ) then + h(j+1) = x1 + end if + if ( x1 < b(j) ) then + b(j) = x1 + end if + end if + + end if + + end do + + cv0(k) = x1 + + if ( l == 0 ) then + eg(2*k-1) = cv0(k) + else + eg(2*k) = cv0(k) + end if + + end do + + end do + + cv = eg(n-m+1) + + return +end +subroutine sphi ( n, x, nm, si, di ) + +!*****************************************************************************80 +! +!! SPHI computes spherical Bessel functions in(x) and their derivatives in'(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 18 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of In(X). +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, real ( kind = 8 ) SI(0:N), DI(0:N), the values and derivatives +! of the function of orders 0 through N. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) cs + real ( kind = 8 ) di(0:n) + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) si(0:n) + real ( kind = 8 ) si0 + real ( kind = 8 ) x + + nm = n + + if ( abs ( x ) < 1.0D-100 ) then + do k = 0, n + si(k) = 0.0D+00 + di(k) = 0.0D+00 + end do + si(0) = 1.0D+00 + di(1) = 0.333333333333333D+00 + return + end if + + si(0) = sinh ( x ) / x + si(1) = -( sinh ( x ) / x - cosh ( x ) ) / x + si0 = si(0) + + if ( 2 <= n ) then + + m = msta1 ( x, 200 ) + if ( m < n ) then + nm = m + else + m = msta2 ( x, n, 15 ) + end if + f0 = 0.0D+00 + f1 = 1.0D+00-100 + do k = m, 0, -1 + f = ( 2.0D+00 * k + 3.0D+00 ) * f1 / x + f0 + if ( k <= nm ) then + si(k) = f + end if + f0 = f1 + f1 = f + end do + cs = si0 / f + do k = 0, nm + si(k) = cs * si(k) + end do + + end if + + di(0) = si(1) + do k = 1, nm + di(k) = si(k-1) - ( k + 1.0D+00 ) / x * si(k) + end do + + return +end +subroutine sphj ( n, x, nm, sj, dj ) + +!*****************************************************************************80 +! +!! SPHJ computes spherical Bessel functions jn(x) and their derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 12 January 2016 +! +! Author: +! +! Shanjie Zhang, Jianming Jin. +! Modifications suggested by Vincent Lagage, 12 January 2016. +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, real ( kind = 8 ) SJ(0:N), the values of jn(x). +! +! Output, real ( kind = 8 ) DJ(0:N), the values of jn'(x). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) cs + real ( kind = 8 ) dj(0:n) + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) sa + real ( kind = 8 ) sb + real ( kind = 8 ) sj(0:n) + real ( kind = 8 ) x + + nm = n +! +! Original code. +! + if ( .true. ) then + + if ( abs ( x ) <= 1.0D-100 ) then + do k = 0, n + sj(k) = 0.0D+00 + dj(k) = 0.0D+00 + end do + sj(0) = 1.0D+00 + dj(1) = 0.3333333333333333D+00 + return + end if +! +! Updated code. +! + else + + if ( abs ( x ) <= 1.0D-16 ) then + do k = 0, n + sj(k) = 0.0D+00 + dj(k) = 0.0D+00 + end do + sj(0) = 1.0D+00 + if ( 0 < n ) then + do k = 1, n + sj(k) = sj(k-1) * x / real ( 2 * k + 1, kind = 8 ) + end do + dj(1) = 1.0D+00 / 3.0D+00 + end if + return + end if + + end if + + sj(0) = sin ( x ) / x + sj(1) = ( sj(0) - cos ( x ) ) / x + + if ( 2 <= n ) then + + sa = sj(0) + sb = sj(1) + m = msta1 ( x, 200 ) + if ( m < n ) then + nm = m + else + m = msta2 ( x, n, 15 ) + end if + + f0 = 0.0D+00 + f1 = 1.0D+00-100 + do k = m, 0, -1 + f = ( 2.0D+00 * k + 3.0D+00 ) * f1 / x - f0 + if ( k <= nm ) then + sj(k) = f + end if + f0 = f1 + f1 = f + end do + + if ( abs ( sa ) <= abs ( sb ) ) then + cs = sb / f0 + else + cs = sa / f + end if + + do k = 0, nm + sj(k) = cs * sj(k) + end do + + end if + + dj(0) = ( cos(x) - sin(x) / x ) / x + do k = 1, nm + dj(k) = sj(k-1) - ( k + 1.0D+00 ) * sj(k) / x + end do + + return +end +subroutine sphk ( n, x, nm, sk, dk ) + +!*****************************************************************************80 +! +!! SPHK computes modified spherical Bessel functions kn(x) and derivatives. +! +! Discussion: +! +! This procedure computes modified spherical Bessel functions +! of the second kind, kn(x) and kn'(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 15 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, real ( kind = 8 ) SK(0:N), DK(0:N), the values of kn(x) and kn'(x). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) dk(0:n) + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + integer ( kind = 4 ) k + integer ( kind = 4 ) nm + real ( kind = 8 ) sk(0:n) + real ( kind = 8 ) pi + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + nm = n + if ( x < 1.0D-60 ) then + do k = 0,n + sk(k) = 1.0D+300 + dk(k) = -1.0D+300 + end do + return + end if + + sk(0) = 0.5D+00 * pi / x * exp ( - x ) + sk(1) = sk(0) * ( 1.0D+00 + 1.0D+00 / x ) + f0 = sk(0) + f1 = sk(1) + do k = 2, n + f = ( 2.0D+00 * k - 1.0D+00 ) * f1 / x + f0 + sk(k) = f + if ( 1.0D+300 < abs ( f ) ) then + exit + end if + f0 = f1 + f1 = f + end do + + nm = k - 1 + + dk(0) = -sk(1) + do k = 1, nm + dk(k) = -sk(k-1) - ( k + 1.0D+00 ) / x * sk(k) + end do + + return +end +subroutine sphy ( n, x, nm, sy, dy ) + +!*****************************************************************************80 +! +!! SPHY computes spherical Bessel functions yn(x) and their derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 15 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, real ( kind = 8 ) SY(0:N), DY(0:N), the values of yn(x) and yn'(x). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) dy(0:n) + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + integer ( kind = 4 ) k + integer ( kind = 4 ) nm + real ( kind = 8 ) sy(0:n) + real ( kind = 8 ) x + + nm = n + + if ( x < 1.0D-60 ) then + do k = 0, n + sy(k) = -1.0D+300 + dy(k) = 1.0D+300 + end do + return + end if + + sy(0) = - cos ( x ) / x + sy(1) = ( sy(0) - sin ( x ) ) / x + f0 = sy(0) + f1 = sy(1) + do k = 2, n + f = ( 2.0D+00 * k - 1.0D+00 ) * f1 / x - f0 + sy(k) = f + if ( 1.0D+300 <= abs ( f ) ) then + exit + end if + f0 = f1 + f1 = f + end do + + nm = k - 1 + dy(0) = ( sin ( x ) + cos ( x ) / x ) / x + do k = 1, nm + dy(k) = sy(k-1) - ( k + 1.0D+00 ) * sy(k) / x + end do + + return +end +subroutine stvh0 ( x, sh0 ) + +!*****************************************************************************80 +! +!! STVH0 computes the Struve function H0(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 22 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) SH0, the value of H0(x). +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) by0 + integer ( kind = 4 ) k + integer ( kind = 4 ) km + real ( kind = 8 ) p0 + real ( kind = 8 ) pi + real ( kind = 8 ) q0 + real ( kind = 8 ) r + real ( kind = 8 ) s + real ( kind = 8 ) sh0 + real ( kind = 8 ) t + real ( kind = 8 ) t2 + real ( kind = 8 ) ta0 + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + s = 1.0D+00 + r = 1.0D+00 + + if ( x <= 20.0D+00 ) then + a0 = 2.0D+00 * x / pi + do k = 1, 60 + r = - r * x / ( 2.0D+00 * k + 1.0D+00 ) * x & + / ( 2.0D+00 * k + 1.0D+00 ) + s = s + r + if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then + exit + end if + end do + + sh0 = a0 * s + + else + + if ( x < 50.0D+00 ) then + km = int ( 0.5D+00 * ( x + 1.0D+00 ) ) + else + km = 25 + end if + + do k = 1, km + r = - r * ( ( 2.0D+00 * k - 1.0D+00 ) / x ) ** 2 + s = s + r + if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then + exit + end if + end do + + t = 4.0D+00 / x + t2 = t * t + + p0 = (((( & + - 0.37043D-05 * t2 & + + 0.173565D-04 ) * t2 & + - 0.487613D-04 ) * t2 & + + 0.17343D-03 ) * t2 & + - 0.1753062D-02 ) * t2 & + + 0.3989422793D+00 + + q0 = t * ((((( & + 0.32312D-05 * t2 & + - 0.142078D-04 ) * t2 & + + 0.342468D-04 ) * t2 & + - 0.869791D-04 ) * t2 & + + 0.4564324D-03 ) * t2 & + - 0.0124669441D+00 ) + + ta0 = x - 0.25D+00 * pi + by0 = 2.0D+00 / sqrt ( x ) & + * ( p0 * sin ( ta0 ) + q0 * cos ( ta0 ) ) + sh0 = 2.0D+00 / ( pi * x ) * s + by0 + + end if + + return +end +subroutine stvh1 ( x, sh1 ) + +!*****************************************************************************80 +! +!! STVH1 computes the Struve function H1(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 22 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) SH1, the value of H1(x). +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) by1 + integer ( kind = 4 ) k + integer ( kind = 4 ) km + real ( kind = 8 ) p1 + real ( kind = 8 ) pi + real ( kind = 8 ) q1 + real ( kind = 8 ) r + real ( kind = 8 ) s + real ( kind = 8 ) sh1 + real ( kind = 8 ) t + real ( kind = 8 ) t2 + real ( kind = 8 ) ta1 + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + r = 1.0D+00 + + if ( x <= 20.0D+00 ) then + + s = 0.0D+00 + a0 = - 2.0D+00 / pi + do k = 1, 60 + r = - r * x * x / ( 4.0D+00 * k * k - 1.0D+00 ) + s = s + r + if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then + exit + end if + end do + + sh1 = a0 * s + + else + + s = 1.0D+00 + + if ( x <= 50.0D+00 ) then + km = int ( 0.5D+00 * x ) + else + km = 25 + end if + + do k = 1, km + r = - r * ( 4.0D+00 * k * k - 1.0D+00 ) / ( x * x ) + s = s + r + if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then + exit + end if + end do + + t = 4.0D+00 / x + t2 = t * t + + p1 = (((( & + 0.42414D-05 * t2 & + - 0.20092d-04 ) * t2 & + + 0.580759D-04 ) * t2 & + - 0.223203D-03 ) * t2 & + + 0.29218256D-02 ) * t2 & + + 0.3989422819D+00 + + q1 = t * ((((( & + - 0.36594D-05 * t2 & + + 0.1622D-04 ) * t2 & + - 0.398708D-04 ) * t2 & + + 0.1064741D-03 ) * t2 & + - 0.63904D-03 ) * t2 & + + 0.0374008364D+00 ) + + ta1 = x - 0.75D+00 * pi + by1 = 2.0D+00 / sqrt ( x ) * ( p1 * sin ( ta1 ) + q1 * cos ( ta1 ) ) + sh1 = 2.0D+00 / pi * ( 1.0D+00 + s / ( x * x ) ) + by1 + + end if + + return +end + subroutine stvhv ( v, x, hv ) + +!*****************************************************************************80 +! +!! STVHV computes the Struve function Hv(x) with arbitrary order v. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 24 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order of the function. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) HV, the value of Hv(x). +! + implicit none + + real ( kind = 8 ) bf + real ( kind = 8 ) bf0 + real ( kind = 8 ) bf1 + real ( kind = 8 ) by0 + real ( kind = 8 ) by1 + real ( kind = 8 ) byv + real ( kind = 8 ) ga + real ( kind = 8 ) gb + real ( kind = 8 ) hv + integer ( kind = 4 ) k + integer ( kind = 4 ) l + integer ( kind = 4 ) n + real ( kind = 8 ) pi + real ( kind = 8 ) pu0 + real ( kind = 8 ) pu1 + real ( kind = 8 ) qu0 + real ( kind = 8 ) qu1 + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) s + real ( kind = 8 ) s0 + real ( kind = 8 ) sa + real ( kind = 8 ) sr + real ( kind = 8 ) t0 + real ( kind = 8 ) t1 + real ( kind = 8 ) u + real ( kind = 8 ) u0 + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) va + real ( kind = 8 ) vb + real ( kind = 8 ) vt + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + + if ( x == 0.0D+00 ) then + if ( -1.0D+00 < v .or. int ( v ) - v == 0.5D+00 ) then + hv = 0.0D+00 + else if ( v < -1.0D+00 ) then + hv = ( -1.0D+00 ) ** ( int ( 0.5D+00 - v ) - 1 ) * 1.0D+300 + else if ( v == -1.0D+00 ) then + hv = 2.0D+00 / pi + end if + return + end if + + if ( x <= 20.0D+00 ) then + + v0 = v + 1.5D+00 + call gamma ( v0, ga ) + s = 2.0D+00 / ( sqrt ( pi ) * ga ) + r1 = 1.0D+00 + + do k = 1, 100 + va = k + 1.5D+00 + call gamma ( va, ga ) + vb = v + k + 1.5D+00 + call gamma ( vb, gb ) + r1 = -r1 * ( 0.5D+00 * x ) ** 2 + r2 = r1 / ( ga * gb ) + s = s + r2 + if ( abs ( r2 ) < abs ( s ) * 1.0D-12 ) then + exit + end if + end do + + hv = ( 0.5D+00 * x ) ** ( v + 1.0D+00 ) * s + + else + + sa = ( 0.5D+00 * x ) ** ( v - 1.0D+00 ) / pi + v0 = v + 0.5D+00 + call gamma ( v0, ga ) + s = sqrt ( pi ) / ga + r1 = 1.0D+00 + + do k = 1, 12 + va = k + 0.5D+00 + call gamma ( va, ga ) + vb = - k + v + 0.5D+00 + call gamma ( vb, gb ) + r1 = r1 / ( 0.5D+00 * x ) ** 2 + s = s + r1 * ga / gb + end do + + s0 = sa * s + u = abs ( v ) + n = int ( u ) + u0 = u - n + + do l = 0, 1 + + vt = 4.0D+00 * ( u0 + l ) ** 2 + r1 = 1.0D+00 + pu1 = 1.0D+00 + do k = 1, 12 + r1 = -0.0078125D+00 * r1 & + * ( vt - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & + * ( vt - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + / ( ( 2.0D+00 * k - 1.0D+00 ) * k * x * x ) + pu1 = pu1 + r1 + end do + + qu1 = 1.0D+00 + r2 = 1.0D+00 + do k = 1, 12 + r2 = -0.0078125D+00 * r2 & + * ( vt - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & + * ( vt - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & + / ( ( 2.0D+00 * k + 1.0D+00 ) * k * x * x ) + qu1 = qu1 + r2 + end do + qu1 = 0.125D+00 * ( vt - 1.0D+00 ) / x * qu1 + + if ( l == 0 ) then + pu0 = pu1 + qu0 = qu1 + end if + + end do + + t0 = x - ( 0.5D+00 * u0 + 0.25D+00 ) * pi + t1 = x - ( 0.5D+00 * u0 + 0.75D+00 ) * pi + sr = sqrt ( 2.0D+00 / ( pi * x ) ) + by0 = sr * ( pu0 * sin ( t0 ) + qu0 * cos ( t0 ) ) + by1 = sr * ( pu1 * sin ( t1 ) + qu1 * cos ( t1 ) ) + bf0 = by0 + bf1 = by1 + do k = 2, n + bf = 2.0D+00 * ( k - 1.0D+00 + u0 ) / x * bf1 - bf0 + bf0 = bf1 + bf1 = bf + end do + + if ( n == 0 ) then + byv = by0 + else if ( n == 1 ) then + byv = by1 + else + byv = bf + end if + hv = byv + s0 + end if + + return +end +subroutine stvl0 ( x, sl0 ) + +!*****************************************************************************80 +! +!! STVL0 computes the modified Struve function L0(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 22 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) SL0, the function value. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) a1 + real ( kind = 8 ) bi0 + integer ( kind = 4 ) k + integer ( kind = 4 ) km + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) s + real ( kind = 8 ) sl0 + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + s = 1.0D+00 + r = 1.0D+00 + + if ( x <= 20.0D+00 ) then + + a0 = 2.0D+00 * x / pi + + do k = 1, 60 + r = r * ( x / ( 2.0D+00 * k + 1.0D+00 ) ) ** 2 + s = s + r + if ( abs ( r / s ) < 1.0D-12 ) then + exit + end if + end do + + sl0 = a0 * s + + else + + if ( x < 50.0D+00 ) then + km = int ( 0.5D+00 * ( x + 1.0D+00 ) ) + else + km = 25 + end if + + do k = 1, km + r = r * ( ( 2.0D+00 * k - 1.0D+00 ) / x ) ** 2 + s = s + r + if ( abs ( r / s ) < 1.0D-12 ) then + exit + end if + end do + + a1 = exp ( x ) / sqrt ( 2.0D+00 * pi * x ) + r = 1.0D+00 + bi0 = 1.0D+00 + do k = 1, 16 + r = 0.125D+00 * r * ( 2.0D+00 * k - 1.0D+00 ) ** 2 / ( k * x ) + bi0 = bi0 + r + if ( abs ( r / bi0 ) < 1.0D-12 ) then + exit + end if + end do + + bi0 = a1 * bi0 + sl0 = - 2.0D+00 / ( pi * x ) * s + bi0 + + end if + + return +end +subroutine stvl1 ( x, sl1 ) + +!*****************************************************************************80 +! +!! STVL1 computes the modified Struve function L1(x). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 05 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) SL1, the function value. +! + implicit none + + real ( kind = 8 ) a1 + real ( kind = 8 ) bi1 + integer ( kind = 4 ) k + integer ( kind = 4 ) km + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) s + real ( kind = 8 ) sl1 + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + r = 1.0D+00 + if ( x <= 20.0D+00 ) then + s = 0.0D+00 + do k = 1, 60 + r = r * x * x / ( 4.0D+00 * k * k - 1.0D+00 ) + s = s + r + if ( abs ( r / s ) < 1.0D-12 ) then + exit + end if + end do + + sl1 = 2.0D+00 / pi * s + + else + + s = 1.0D+00 + km = int ( 0.50D+00 * x ) + km = min ( km, 25 ) + + do k = 1, km + r = r * ( 2.0D+00 * k + 3.0D+00 ) & + * ( 2.0D+00 * k + 1.0D+00 ) / ( x * x ) + s = s + r + if ( abs ( r / s ) < 1.0D-12 ) then + exit + end if + end do + + sl1 = 2.0D+00 / pi * ( -1.0D+00 + 1.0D+00 & + / ( x * x ) + 3.0D+00 * s / x**4 ) + a1 = exp ( x ) / sqrt ( 2.0D+00 * pi * x ) + r = 1.0D+00 + bi1 = 1.0D+00 + do k = 1, 16 + r = -0.125D+00 * r & + * ( 4.0D+00 - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * x ) + bi1 = bi1 + r + if ( abs ( r / bi1 ) < 1.0D-12 ) then + exit + end if + end do + + sl1 = sl1 + a1 * bi1 + + end if + + return +end +subroutine stvlv ( v, x, slv ) + +!*****************************************************************************80 +! +!! STVLV computes the modified Struve function Lv(x) with arbitary order. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 04 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) V, the order of Lv(x). +! +! Input, real ( kind = 8 ) X, the argument of Lv(x). +! +! Output, real ( kind = 8 ) SLV, the value of Lv(x). +! + implicit none + + real ( kind = 8 ) bf + real ( kind = 8 ) bf0 + real ( kind = 8 ) bf1 + real ( kind = 8 ) biv + real ( kind = 8 ) biv0 + real ( kind = 8 ) ga + real ( kind = 8 ) gb + integer ( kind = 4 ) k + integer ( kind = 4 ) l + integer ( kind = 4 ) n + real ( kind = 8 ) pi + real ( kind = 8 ) r + real ( kind = 8 ) r1 + real ( kind = 8 ) r2 + real ( kind = 8 ) s + real ( kind = 8 ) s0 + real ( kind = 8 ) sa + real ( kind = 8 ) slv + real ( kind = 8 ) u + real ( kind = 8 ) u0 + real ( kind = 8 ) v + real ( kind = 8 ) v0 + real ( kind = 8 ) va + real ( kind = 8 ) vb + real ( kind = 8 ) vt + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + + if ( x == 0.0D+00 ) then + + if ( -1.0D+00 < v .or. int ( v ) - v == 0.5D+00 ) then + slv = 0.0D+00 + else if ( v < -1.0D+00 ) then + slv = ( -1 ) ** ( int ( 0.5D+00 - v ) - 1 ) * 1.0D+300 + else if ( v == -1.0D+00 ) then + slv = 2.0D+00 / pi + end if + + else if ( x <= 40.0D+00 ) then + + v0 = v + 1.5D+00 + call gamma ( v0, ga ) + s = 2.0D+00 / ( sqrt ( pi ) * ga ) + r1 = 1.0D+00 + do k = 1, 100 + va = k + 1.5D+00 + call gamma ( va, ga ) + vb = v + k + 1.5D+00 + call gamma ( vb, gb ) + r1 = r1 * ( 0.5D+00 * x ) ** 2 + r2 = r1 / ( ga * gb ) + s = s + r2 + if ( abs ( r2 / s ) < 1.0D-12 ) then + exit + end if + end do + + slv = ( 0.5D+00 * x ) ** ( v + 1.0D+00 ) * s + + else + + sa = -1.0D+00 / pi * ( 0.5D+00 * x ) ** ( v - 1.0D+00 ) + v0 = v + 0.5D+00 + call gamma ( v0, ga ) + s = - sqrt ( pi ) / ga + r1 = -1.0D+00 + do k = 1, 12 + va = k + 0.5D+00 + call gamma ( va, ga ) + vb = - k + v + 0.5D+00 + call gamma ( vb, gb ) + r1 = - r1 / ( 0.5D+00 * x ) ** 2 + s = s + r1 * ga / gb + end do + s0 = sa * s + u = abs ( v ) + n = int ( u ) + u0 = u - n + do l = 0, 1 + vt = u0 + l + r = 1.0D+00 + biv = 1.0D+00 + do k = 1, 16 + r = -0.125D+00 * r * ( 4.0D+00 * vt * vt - & + ( 2.0D+00 * k - 1.0D+00 )**2 ) / ( k * x ) + biv = biv + r + if ( abs ( r / biv ) < 1.0D-12 ) then + exit + end if + end do + + if ( l == 0 ) then + biv0 = biv + end if + + end do + + bf0 = biv0 + bf1 = biv + do k = 2, n + bf = - 2.0D+00 * ( k - 1.0D+00 + u0 ) / x * bf1 + bf0 + bf0 = bf1 + bf1 = bf + end do + + if ( n == 0 ) then + biv = biv0 + else if ( 1 < n ) then + biv = bf + end if + + slv = exp ( x ) / sqrt ( 2.0D+00 * pi * x ) * biv + s0 + + end if + + return +end +subroutine timestamp ( ) + +!*****************************************************************************80 +! +!! TIMESTAMP prints the current YMDHMS date as a time stamp. +! +! Example: +! +! May 31 2001 9:45:54.872 AM +! +! Modified: +! +! 31 May 2001 +! +! Author: +! +! John Burkardt +! +! Parameters: +! +! None +! + implicit none + + character ( len = 8 ) ampm + integer ( kind = 4 ) d + character ( len = 8 ) date + integer ( kind = 4 ) h + integer ( kind = 4 ) m + integer ( kind = 4 ) mm + character ( len = 9 ), parameter, dimension(12) :: month = (/ & + 'January ', 'February ', 'March ', 'April ', & + 'May ', 'June ', 'July ', 'August ', & + 'September', 'October ', 'November ', 'December ' /) + integer ( kind = 4 ) n + integer ( kind = 4 ) s + character ( len = 10 ) time + integer ( kind = 4 ) values(8) + integer ( kind = 4 ) y + character ( len = 5 ) zone + + call date_and_time ( date, time, zone, values ) + + y = values(1) + m = values(2) + d = values(3) + h = values(5) + n = values(6) + s = values(7) + mm = values(8) + + if ( h < 12 ) then + ampm = 'AM' + else if ( h == 12 ) then + if ( n == 0 .and. s == 0 ) then + ampm = 'Noon' + else + ampm = 'PM' + end if + else + h = h - 12 + if ( h < 12 ) then + ampm = 'PM' + else if ( h == 12 ) then + if ( n == 0 .and. s == 0 ) then + ampm = 'Midnight' + else + ampm = 'AM' + end if + end if + end if + + write ( *, '(a,1x,i2,1x,i4,2x,i2,a1,i2.2,a1,i2.2,a1,i3.3,1x,a)' ) & + trim ( month(m) ), d, y, h, ':', n, ':', s, '.', mm, trim ( ampm ) + + return +end +subroutine vvla ( va, x, pv ) + +!*****************************************************************************80 +! +!! VVLA computes parabolic cylinder function Vv(x) for large arguments. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 04 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Input, real ( kind = 8 ) VA, the order nu. +! +! Output, real ( kind = 8 ) PV, the value of V(nu,x). +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) dsl + real ( kind = 8 ) eps + real ( kind = 8 ) gl + integer ( kind = 4 ) k + real ( kind = 8 ) pdl + real ( kind = 8 ) pi + real ( kind = 8 ) pv + real ( kind = 8 ) qe + real ( kind = 8 ) r + real ( kind = 8 ) va + real ( kind = 8 ) x + real ( kind = 8 ) x1 + + pi = 3.141592653589793D+00 + eps = 1.0D-12 + qe = exp ( 0.25D+00 * x * x ) + a0 = abs ( x ) ** ( -va - 1.0D+00 ) * sqrt ( 2.0D+00 / pi ) * qe + + r = 1.0D+00 + pv = 1.0D+00 + do k = 1, 18 + r = 0.5D+00 * r * ( 2.0D+00 * k + va - 1.0D+00 ) & + * ( 2.0D+00 * k + va ) / ( k * x * x ) + pv = pv + r + if ( abs ( r / pv ) < eps ) then + exit + end if + end do + + pv = a0 * pv + + if ( x < 0.0D+00 ) then + x1 = -x + call dvla ( va, x1, pdl ) + call gamma ( -va, gl ) + dsl = sin ( pi * va ) * sin ( pi * va ) + pv = dsl * gl / pi * pdl - cos ( pi * va ) * pv + end if + + return +end +subroutine vvsa ( va, x, pv ) + +!*****************************************************************************80 +! +!! VVSA computes parabolic cylinder function V(nu,x) for small arguments. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 04 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Input, real ( kind = 8 ) VA, the order nu. +! +! Output, real ( kind = 8 ) PV, the value of V(nu,x). +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) ep + real ( kind = 8 ) eps + real ( kind = 8 ) fac + real ( kind = 8 ) g1 + real ( kind = 8 ) ga0 + real ( kind = 8 ) gm + real ( kind = 8 ) gw + integer ( kind = 4 ) m + real ( kind = 8 ) pi + real ( kind = 8 ) pv + real ( kind = 8 ) r + real ( kind = 8 ) r1 + real ( kind = 8 ) sq2 + real ( kind = 8 ) sv + real ( kind = 8 ) sv0 + real ( kind = 8 ) v1 + real ( kind = 8 ) va + real ( kind = 8 ) va0 + real ( kind = 8 ) vb0 + real ( kind = 8 ) vm + real ( kind = 8 ) x + + eps = 1.0D-15 + pi = 3.141592653589793D+00 + ep = exp ( -0.25D+00 * x * x ) + va0 = 1.0D+00 + 0.5D+00 * va + + if ( x == 0.0D+00 ) then + + if ( ( va0 <= 0.0D+00 .and. va0 == int ( va0 ) ) .or. & + va == 0.0D+00 ) then + pv = 0.0D+00 + else + vb0 = -0.5D+00 * va + sv0 = sin ( va0 * pi ) + call gamma ( va0, ga0 ) + pv = 2.0D+00 ** vb0 * sv0 / ga0 + end if + + else + + sq2 = sqrt ( 2.0D+00 ) + a0 = 2.0D+00 ** ( -0.5D+00 * va ) * ep / ( 2.0D+00 * pi ) + sv = sin ( - ( va + 0.5D+00 ) * pi ) + v1 = -0.5D+00 * va + call gamma ( v1, g1 ) + pv = ( sv + 1.0D+00 ) * g1 + r = 1.0D+00 + fac = 1.0D+00 + + do m = 1, 250 + vm = 0.5D+00 * ( m - va ) + call gamma ( vm, gm ) + r = r * sq2 * x / m + fac = - fac + gw = fac * sv + 1.0D+00 + r1 = gw * r * gm + pv = pv + r1 + if ( abs ( r1 / pv ) < eps .and. gw /= 0.0D+00 ) then + exit + end if + end do + + pv = a0 * pv + + end if + + return +end diff --git a/src/param.c b/src/param.c index 7539c280..54ccb11a 100644 --- a/src/param.c +++ b/src/param.c @@ -218,7 +218,7 @@ static const char exeusage[]="[- [] [- ]...]]"; * to be the easiest. */ static const struct subopt_struct beam_opt[]={ - {"electron"," ","Field of an electron moving along z-axis through " + {"electron"," ","Field of an electron with energy moving along z-axis through " "point (,,0) (in laboratory reference frame) in the host medium with real refractive index " ". Energy argument is in keV, all coordinate arguments are in um. Orientation of " "the beam is determined by -prop command line option. Implies '-scat_matr none'. Currently does not " From 9024ff7206fc56a41cade4d8b27824cf06bcdf51 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Thu, 21 May 2020 16:28:46 +0700 Subject: [PATCH 13/80] For now the code is proven to work for vacuum --- .gitignore | 10 ++++++- misc/spectrum/batch | 31 ++++++++++++++++++++ misc/spectrum/getres | 34 ++++++++++++++++++++++ misc/spectrum/run | 32 +++++++++++++++++++++ misc/spectrum/run_qsub | 42 +++++++++++++++++++++++++++ src/GenerateB.c | 65 +++++++++++++++++++++++++++++++----------- 6 files changed, 196 insertions(+), 18 deletions(-) create mode 100755 misc/spectrum/batch create mode 100755 misc/spectrum/getres create mode 100755 misc/spectrum/run create mode 100755 misc/spectrum/run_qsub diff --git a/.gitignore b/.gitignore index 538be38a..d848b689 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,11 @@ # This is currently empty. If you need some ignores, which are specific to your workflow (e.g. IDE), consider # including them into $GIT_DIR/info/exclude (in this repository) or globally into $XDG_CONFIG_HOME/git/ignore -# See https://git-scm.com/docs/gitignore \ No newline at end of file +<<<<<<< HEAD +# See https://git-scm.com/docs/gitignore +======= +# See https://git-scm.com/docs/gitignore +src/.settings/language.settings.xml +src/.cproject +src/.project +>>>>>>> parent of 156099d... Update .gitignore +*.prefs diff --git a/misc/spectrum/batch b/misc/spectrum/batch new file mode 100755 index 00000000..7a2bd8d8 --- /dev/null +++ b/misc/spectrum/batch @@ -0,0 +1,31 @@ +#!/bin/sh +# +# Choose shell +#$ -S /bin/sh +# Work from the current working directory +#$ -cwd +# Name of the job +##$ -N ADDA +# Set requested execution time +#$ -l h_rt=4:00:00 +# Set parallel environment and number of nodes +# (number of processors is a multiple of that number) +#$ -pe openmpi 8 +# Merge stderr with stdout +#$ -j yes + +PROG=/home/yurkin/fhgfs/adda/mpi/adda_mpi +# the following is specified outside +#ARGS="" + +. /etc/profile.d/modules.sh +module add sge openmpi/gcc + +#$ -v LD_LIBRARY_PATH + +echo "Got $NSLOTS slots on nodes:" +cat $TMPDIR/machines + +cmd="mpirun -np $NSLOTS $PROG $ARGS" +echo Will run: $cmd +$cmd diff --git a/misc/spectrum/getres b/misc/spectrum/getres new file mode 100755 index 00000000..66e49e82 --- /dev/null +++ b/misc/spectrum/getres @@ -0,0 +1,34 @@ +#!/bin/bash +# Requires one argument - directory name +if [ $# -ne 1 ];then + echo "ERROR: 1 argument required" + exit 1 +fi +# list of quantities to extract (each should be a single word) +quans="Cext" +# file in ADDA output to parse +qfile=CrossSec-Y +# variable that is changing between runs +var="Energy" + +cd $1 +if [ $? -ne 0 ]; then + exit 1 +fi +# initialize temporary files with results +rm -f tmp_* +echo $var > tmp_$var +tfiles=tmp_$var +for q in $quans; do + echo $q > tmp_$q + tfiles="$tfiles tmp_$q" +done +for i in `ls -d */ | sort -n`; do + echo ${i%/} >> tmp_$var + for q in $quans; do + # The following assumes that q is a single word + grep $q "${i}$qfile" | awk '{print $3}' >> tmp_$q + done +done +paste $tfiles > "result.txt" +rm tmp_* diff --git a/misc/spectrum/run b/misc/spectrum/run new file mode 100755 index 00000000..6a188064 --- /dev/null +++ b/misc/spectrum/run @@ -0,0 +1,32 @@ +#!/bin/bash +# A script for running ADDA simulations for a spectrum of wavelengths. +# First argument - full command line without refractive index and wavelength, e.g. "adda -grid 32" +# the executable is either available from any path, the full path is provided, or the path is given relative to +# the execution directory (see below) +# Second argument - directory name, where runs are executed (generally, absolute path or path relative to the +# script-execution path) +# Third argument - file with refractive index spectrum - columns with wavelength, Re(m), and Im(m) +if [[ $# -lt 3 || $# -gt 3 ]]; then + echo "ERROR: 3 arguments required" + exit 1 +fi + +cmdline="$1" +dir="$2" +# make absolute path out of $3 (if not already) +if [[ "$3" = /* ]]; then + mfile="$3" +else + mfile="$(pwd)/$3" +fi +# create working directory (if doesn't exist) +if [ ! -e "$dir" ]; then + mkdir "$dir" +fi +cd "$dir" +while read ev mre mim; do + lam=$(echo "scale = 5; 1239.84193 / $ev" | bc) + vari="-lambda $lam -m $mre $mim -dir $ev" + $cmdline $vari + #break +done < $mfile diff --git a/misc/spectrum/run_qsub b/misc/spectrum/run_qsub new file mode 100755 index 00000000..2862f6c7 --- /dev/null +++ b/misc/spectrum/run_qsub @@ -0,0 +1,42 @@ +#!/bin/bash +# A script for running ADDA simulations for a spectrum of wavelengths. +# First argument - full command line without refractive index and wavelength, e.g. "adda -grid 32" +# Second argument - file with refractive index spectrum +# Requires one argument - Rp value (special values - cm and stat); +# if second argument is given - that is the wavelength; otherwise a loop is done +if [[ $# -lt 1 && $# -gt 2 ]];then + echo "ERROR: 1 or 2 argument required" + exit 1 +fi + +mfile=Ag.nk +minLam=${2:-300} +maxLam=${2:-500} +part="-shape sphere -size 20 -grid 100 -no_vol_cor" + +if [ "$1" == "cm" ]; then + int="-int poi -pol cm" + name="$1" +elif [ "$1" == "stat" ]; then + int="-int nloc 0 -pol cm" + name="$1" +else + Rp="$1" + name="R${Rp}" + int="-int nloc $Rp -pol nloc0 $Rp" +fi +const="$part $int" + +dir="$name" +if [ ! -e $dir ]; then + mkdir $dir +fi +cp batch $dir +cd $dir +echo $const > const.txt +while read lam mre mim; do + if [[ "$lam" -ge "$minLam" && "$lam" -le "$maxLam" ]]; then + vari="-lambda $lam -m $mre $mim -dir $lam" + qsub -N ${name}_$lam -o $lam.o -v ARGS="$const $vari" batch + fi +done < ../$mfile \ No newline at end of file diff --git a/src/GenerateB.c b/src/GenerateB.c index 71dbdd53..4ed8a098 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -81,8 +81,8 @@ static doublecomplex gamma_eps_inv;// 1/gamma_eps static double omega; // angular frequency static double v_electron; // speed of the electron static doublecomplex e_inc_pr; // prefactor in the incident field of the electron -static doublecomplex e_om_v; // prefactor in an argument of a phase exponent in the incident field of the electron -static doublecomplex e_om_gv; // prefactor in an argument of the Bessel_K in the incident field of the electron +static doublecomplex e_w_v; // prefactor in an argument of a phase exponent in the incident field of the electron +static doublecomplex e_w_gv; // prefactor in an argument of the Bessel_K in the incident field of the electron const double q_electron = -4.803204673e-10; //electric charge of an electron, esu const double c_light = 29979245800; //speed of light in vacuum, cm/s const double e_energy_rest = 510.99895; //Electron rest mass, keV @@ -210,18 +210,22 @@ void InitBeam(void) beam_center_0[0] = beam_pars[1]; beam_center_0[1] = beam_pars[2]; beam_center_0[2] = 0; + beam_asym=(beam_center_0[0]!=0 || beam_center_0[1]!=0 || beam_center_0[2]!=0); + if (!beam_asym) vInit(beam_center); m_host = beam_pars[3] + 0*I; //complex number in the future - scale_z = 1e-4; //um/Ñm + scale_z = 1e-7; //nm/Ñm TestPositive(creal(m_host),"refractive index of the host medium"); - omega = WaveNum*c_light*scale_z; - printf("Omega = %g\n", omega); + omega = WaveNum*c_light/scale_z; + printf("Omega = %e\n", omega); eps_omega = m_host*m_host; v_electron = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); + //printf("v = %ec\n", v_electron/c_light); gamma_eps_inv = csqrt(1-pow((v_electron/c_light),2)*eps_omega); gamma_eps = 1/gamma_eps_inv; - e_inc_pr = 2*q_electron*omega/(eps_omega*v_electron*v_electron*gamma_eps); - e_om_v = omega/v_electron; - e_om_gv = omega/(gamma_eps*v_electron); + e_inc_pr = 2*q_electron*omega*gamma_eps_inv/(eps_omega*v_electron*v_electron); + e_w_v = omega/v_electron; + e_w_gv = omega*gamma_eps_inv/v_electron; + //printf("w/gv = %e + I*%e\n", creal(e_w_gv), cimag(e_w_gv)); symX = symY = symZ = symR = false; // symmetry is unlikely to happen if (IFROOT) sprintf(beam_descr,"electron with energy %g keV in host medium with m_host=%g moving through (%g,%g,0)",e_energy,creal(m_host),COMP3V(beam_center_0)); @@ -273,11 +277,12 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light doublecomplex v1[3],v2[3],v3[3],gt[6]; double ro,ro2,ro4; double x,y,z,x2_s,xy_s; - doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp; + doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp, e_wb_gv; const double *ex; // coordinate axis of the beam reference frame double ey[3]; double r1[3]; const char *fname; + /* TO ADD NEW BEAM * Add here all intermediate variables, which are used only inside this function. You may as well use 't1'-'t8' * variables defined above. @@ -474,27 +479,53 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light } return; case B_ELECTRON: + ex=incPolX; + vCopy(incPolY,ey); for (i=0;i Date: Tue, 2 Jun 2020 19:05:57 +0700 Subject: [PATCH 14/80] added eelsprob calculation --- misc/spectrum/Ag_Palik_Garcia.txt | 86 +++++++++++++++++++++++++++++ misc/spectrum/getres | 2 +- misc/spectrum/run_eV | 36 ++++++++++++ misc/spectrum/{run => run_elenergy} | 8 +-- src/CalculateE.c | 5 +- src/GenerateB.c | 22 ++++---- src/calculator.c | 2 + src/crosssec.c | 22 ++++++++ src/crosssec.h | 1 + src/param.c | 2 + src/vars.c | 1 + src/vars.h | 2 +- 12 files changed, 172 insertions(+), 17 deletions(-) create mode 100644 misc/spectrum/Ag_Palik_Garcia.txt create mode 100755 misc/spectrum/run_eV rename misc/spectrum/{run => run_elenergy} (85%) diff --git a/misc/spectrum/Ag_Palik_Garcia.txt b/misc/spectrum/Ag_Palik_Garcia.txt new file mode 100644 index 00000000..617d4efb --- /dev/null +++ b/misc/spectrum/Ag_Palik_Garcia.txt @@ -0,0 +1,86 @@ +1.826 0.139940894 4.366900122 +2.157 0.120389698 3.541185635 +2.489 0.129972252 2.901967808 +2.82 0.157534236 2.372346961 +3.152 0.182346711 1.8788734 +3.483 0.204572799 1.469927706 +3.815 0.563155157 0.641026599 +4.146 1.519825231 0.983568607 +4.478 1.448718073 1.298685352 +4.809 1.340940708 1.349991971 +5.14 1.274906804 1.335978457 +5.472 1.227276755 1.306393365 +5.803 1.172203811 1.28966231 +6.135 1.089009853 1.25306606 +6.466 1.017173375 1.163658835 +6.798 0.969293507 1.070690671 +7.129 0.945774136 0.972161312 +7.461 0.935486301 0.874007871 +7.792 0.939751441 0.772468531 +8.124 0.980821698 0.67308201 +8.455 1.043248313 0.601811517 +8.787 1.109381549 0.56416823 +9.118 1.168552979 0.550765743 +9.449 1.205673413 0.558033277 +9.781 1.232246636 0.566538244 +10.112 1.245124929 0.566491304 +10.444 1.258240963 0.562068173 +10.775 1.273781978 0.559992104 +11.107 1.288972822 0.564141646 +11.438 1.298560281 0.571563227 +11.77 1.303595765 0.577495651 +12.101 1.308019659 0.581019723 +12.433 1.313822212 0.586824586 +12.764 1.3186903 0.595944063 +13.096 1.321969864 0.607789135 +13.427 1.321975931 0.624359722 +13.758 1.314689603 0.642433874 +14.09 1.303126719 0.660074387 +14.421 1.285228916 0.675327593 +14.753 1.26183775 0.68594544 +15.084 1.236166245 0.692629486 +15.416 1.208987443 0.691302362 +15.747 1.184823733 0.683621692 +16.079 1.163443128 0.672857431 +16.41 1.148340921 0.659464412 +16.742 1.133052679 0.645820449 +17.073 1.119529833 0.631988724 +17.404 1.112874479 0.618212816 +17.736 1.106250669 0.604253922 +18.067 1.100649376 0.591127592 +18.399 1.098953529 0.58188955 +18.73 1.097305041 0.57259824 +19.062 1.09611687 0.563951082 +19.393 1.096758903 0.558321262 +19.725 1.097426319 0.552685241 +20.056 1.098788556 0.548111979 +20.388 1.103430484 0.548774675 +20.719 1.106745709 0.554272689 +21.051 1.108474125 0.563326695 +21.382 1.105139778 0.578575188 +21.713 1.091522793 0.597086542 +22.045 1.070909917 0.61575167 +22.376 1.040472307 0.621640605 +22.708 1.008882987 0.619804802 +23.039 0.977139445 0.611691814 +23.371 0.952695909 0.591892748 +23.702 0.935537469 0.571843655 +24.034 0.923279056 0.55151277 +24.365 0.910998184 0.530647831 +24.697 0.902933126 0.511590257 +25.028 0.897886783 0.493813411 +25.36 0.893010453 0.475745025 +25.691 0.889423582 0.458881857 +26.022 0.886945297 0.442972291 +26.354 0.88624426 0.427747588 +26.685 0.884475061 0.412885424 +27.017 0.884841881 0.648881757 +27.348 0.861762233 0.626501434 +27.68 0.869343901 0.606295718 +28.011 0.90219841 0.589594056 +28.343 0.908130619 0.577648605 +28.674 0.913758757 0.566762733 +29.006 0.919066689 0.556909407 +29.337 0.923014508 0.551578464 +29.669 0.926992458 0.546275167 +30 0.93099998 0.541000012 diff --git a/misc/spectrum/getres b/misc/spectrum/getres index 66e49e82..863a6352 100755 --- a/misc/spectrum/getres +++ b/misc/spectrum/getres @@ -5,7 +5,7 @@ if [ $# -ne 1 ];then exit 1 fi # list of quantities to extract (each should be a single word) -quans="Cext" +quans="Peels_au" # file in ADDA output to parse qfile=CrossSec-Y # variable that is changing between runs diff --git a/misc/spectrum/run_eV b/misc/spectrum/run_eV new file mode 100755 index 00000000..8238ccb8 --- /dev/null +++ b/misc/spectrum/run_eV @@ -0,0 +1,36 @@ +#!/bin/bash +# A script for running ADDA simulations for a spectrum of wavelengths. +# First argument - full command line without refractive index and wavelength, e.g. "adda -grid 32" +# the executable is either available from any path, the full path is provided, or the path is given relative to +# the execution directory (see below) +# Second argument - directory name, where runs are executed (generally, absolute path or path relative to the +# script-execution path) +# Third argument - file with refractive index spectrum - columns with wavelength, Re(m), and Im(m) +if [[ $# -lt 4 || $# -gt 4 ]]; then + echo "ERROR: 4 arguments required" + exit 1 +fi + +cmdline="$1" +dir="$2" +# make absolute path out of $3 (if not already) +if [[ "$3" = /* ]]; then + mfile="$3" +else + mfile="$(pwd)/$3" +fi +mh="$4" +# create working directory (if doesn't exist) +if [ ! -e "$dir" ]; then + mkdir "$dir" +fi +cd "$dir" +while read ev mpre mpim; do + lam=$(echo "scale = 8; 1239.8419 / $ev" | bc) + mre=$(echo "scale = 8; $mpre / $mh" | bc) + mim=$(echo "scale = 8; $mpim / $mh" | bc) + #echo "$mpre $mpim" + vari="-size 10 -lambda $lam -m $mre $mim -beam electron 100 6 0 $mh -pol cm -sym enf -scat_matr none -dir $ev" + $cmdline $vari + #break +done < $mfile diff --git a/misc/spectrum/run b/misc/spectrum/run_elenergy similarity index 85% rename from misc/spectrum/run rename to misc/spectrum/run_elenergy index 6a188064..e091185f 100755 --- a/misc/spectrum/run +++ b/misc/spectrum/run_elenergy @@ -2,7 +2,7 @@ # A script for running ADDA simulations for a spectrum of wavelengths. # First argument - full command line without refractive index and wavelength, e.g. "adda -grid 32" # the executable is either available from any path, the full path is provided, or the path is given relative to -# the execution directory (see below) +# the execution directory (see below) # Second argument - directory name, where runs are executed (generally, absolute path or path relative to the # script-execution path) # Third argument - file with refractive index spectrum - columns with wavelength, Re(m), and Im(m) @@ -16,7 +16,7 @@ dir="$2" # make absolute path out of $3 (if not already) if [[ "$3" = /* ]]; then mfile="$3" -else +else mfile="$(pwd)/$3" fi # create working directory (if doesn't exist) @@ -24,9 +24,9 @@ if [ ! -e "$dir" ]; then mkdir "$dir" fi cd "$dir" -while read ev mre mim; do +while read ev mre mim elenergy; do lam=$(echo "scale = 5; 1239.84193 / $ev" | bc) - vari="-lambda $lam -m $mre $mim -dir $ev" + vari="-lambda $lam -m $mre $mim -dir $elenergy -beam electron $elenergy 6 0 1.5" $cmdline $vari #break done < $mfile diff --git a/src/CalculateE.c b/src/CalculateE.c index ba0d6a89..6c51f114 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -50,7 +50,7 @@ extern const double ezLab[3],exSP[3]; extern const double C0dipole,C0dipole_refl; // defined and initialized in param.c extern const bool store_int_field,store_dip_pol,store_beam,store_scat_grid,calc_Cext,calc_Cabs, - calc_Csca,calc_vec,calc_asym,calc_mat_force,store_force,store_ampl; + calc_Csca,calc_Peels,calc_vec,calc_asym,calc_mat_force,store_force,store_ampl; extern const int phi_int_type; // defined and initialized in timing.c extern TIME_TYPE Timing_EPlane,Timing_EPlaneComm,Timing_IntField,Timing_IntFieldOne,Timing_ScatQuan,Timing_IncBeam; @@ -703,6 +703,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) // Scattering force, extinction force and radiation pressure per dipole double * restrict Frp; double Cext,Cabs,Csca,Cdec, // Cross sections + Peels, // EELS probability dummy[3], // asymmetry parameter*Csca Finc_tot[3],Fsca_tot[3],Frp_tot[3], // total extinction and scattering forces, and their sum (radiation pressure) Cnorm, // normalizing factor from force to cross section @@ -733,6 +734,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) */ if (calc_Cabs) Cabs = AbsCross(); if (calc_Cext) Cext = ExtCross(incPol); + if (calc_Peels) Peels = EELSProb(incPol); D("Cext and Cabs calculated"); if (orient_avg) { if (IFROOT) { @@ -757,6 +759,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) CCfile=FOpenErr(fname_cs,"w",ONE_POS); if (calc_Cext) PrintBoth(CCfile,"Cext\t= "GFORM"\nQext\t= "GFORM"\n",Cext,Cext*inv_G); if (calc_Cabs) PrintBoth(CCfile,"Cabs\t= "GFORM"\nQabs\t= "GFORM"\n",Cabs,Cabs*inv_G); + if (calc_Peels) PrintBoth(CCfile,"Peels_au\t= "GFORM"\nPeff\t= "GFORM"\n",Peels,Peels*inv_G); if (beamtype==B_DIPOLE) { double self=1; if (surface) self+=C0dipole_refl/C0dipole; diff --git a/src/GenerateB.c b/src/GenerateB.c index 4ed8a098..5b7bb7fb 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -85,6 +85,9 @@ static doublecomplex e_w_v; // prefactor in an argument of a phase exponent in static doublecomplex e_w_gv; // prefactor in an argument of the Bessel_K in the incident field of the electron const double q_electron = -4.803204673e-10; //electric charge of an electron, esu const double c_light = 29979245800; //speed of light in vacuum, cm/s +//const double q_electron = -1.60217662e-19; //electric charge of an electron, SI +//const double c_light = 299792458; //speed of light in vacuum, SI +//const double eps0 = 8.8541878128e-12; //vacuum permittivity const double e_energy_rest = 510.99895; //Electron rest mass, keV /* TO ADD NEW BEAM * Add here all internal variables (beam parameters), which you initialize in InitBeam() and use in GenerateB() @@ -214,6 +217,7 @@ void InitBeam(void) if (!beam_asym) vInit(beam_center); m_host = beam_pars[3] + 0*I; //complex number in the future scale_z = 1e-7; //nm/Ñm + //scale_z = 1e-9; //nm/m TestPositive(creal(m_host),"refractive index of the host medium"); omega = WaveNum*c_light/scale_z; printf("Omega = %e\n", omega); @@ -223,6 +227,7 @@ void InitBeam(void) gamma_eps_inv = csqrt(1-pow((v_electron/c_light),2)*eps_omega); gamma_eps = 1/gamma_eps_inv; e_inc_pr = 2*q_electron*omega*gamma_eps_inv/(eps_omega*v_electron*v_electron); + //e_inc_pr = q_electron*omega*gamma_eps_inv/(2*PI*eps0*eps_omega*v_electron*v_electron); e_w_v = omega/v_electron; e_w_gv = omega*gamma_eps_inv/v_electron; //printf("w/gv = %e + I*%e\n", creal(e_w_gv), cimag(e_w_gv)); @@ -515,19 +520,16 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light //printf("BesselK(0,wb/gv) = %e + I*%e\n", creal(t7), cimag(t7)); t4 = imExp(e_w_v*z); - //printf("exp(iwz/v) = %e + I*%e\n", creal(t4), cimag(t4)); - v1[0] = (x/ro)*t4*t8; //E_inc_x v1[1] = (y/ro)*t4*t8; //E_inc_y - v1[2] = -I*gamma_eps_inv*t4*t7; //E_inc_z - //printf("-I*gamma_eps_inv = %e + I*%e\n", creal(-I*gamma_eps_inv), cimag(-I*gamma_eps_inv)); - - //printf("2qw/epsvvg = %e + I*%e\n", creal(e_inc_pr), cimag(e_inc_pr)); - //printf("x/b = %e\n", (x/ro)); - //printf("Exp[I*(w/v)*z] = %e + I*%e\n", creal(t4), cimag(t4)); - //printf("BesselK(1,wb/gv) = %e + I*%e\n", creal(t8), cimag(t8)); - + v1[2] = (-I)*gamma_eps_inv*t4*t7; //E_inc_z cvMultScal_cmplx(e_inc_pr,v1,b+j); + + t4 = imExp(-e_w_v*z); + v1[0] = -(x/ro)*t4*t8; //E_1_x + v1[1] = -(y/ro)*t4*t8; //E_1_y + v1[2] = (-I)*gamma_eps_inv*t4*t7; //E_1_z + cvMultScal_cmplx(e_inc_pr,v1,E1+j); } return; case B_READ: diff --git a/src/calculator.c b/src/calculator.c index e2153b92..f7aac894 100644 --- a/src/calculator.c +++ b/src/calculator.c @@ -703,6 +703,7 @@ static void AllocateEverything(void) MALLOC_VECTOR(rvec,complex,local_nRows,ALL); MALLOC_VECTOR(pvec,complex,local_nRows,ALL); MALLOC_VECTOR(Einc,complex,local_nRows,ALL); + MALLOC_VECTOR(E1,complex,local_nRows,ALL); MALLOC_VECTOR(Avecbuffer,complex,local_nRows,ALL); } memory+=5*tmp; @@ -888,6 +889,7 @@ void FreeEverything(void) Free_cVector(rvec); Free_cVector(pvec); Free_cVector(Einc); + Free_cVector(E1); Free_cVector(Avecbuffer); /* The following can be automated to some extent, either using the information from structure array 'params' in diff --git a/src/crosssec.c b/src/crosssec.c index bd4dfa83..3c80a78e 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -809,6 +809,28 @@ void CalcField(doublecomplex ebuff[static restrict 3], // where to write calcula //====================================================================================================================== +double EELSProb() +// Calculate the EELS Probability +{ + doublecomplex ebuff[3]; + double sum; + double h_cgs = 1.054571817e-27; + double h_ev = 6.582119569e-16; + size_t i; + + sum=0; + for (i=0;i (cm)^3 + //sum*=1e-27; //(nm)^3 -> (m)^3 + //sum*=FOUR_PI*WaveNum; + + return sum; +} + +//====================================================================================================================== + double ExtCross(const double * restrict incPol) // Calculate the Extinction cross-section { diff --git a/src/crosssec.h b/src/crosssec.h index 644b7177..7a351efe 100644 --- a/src/crosssec.h +++ b/src/crosssec.h @@ -24,6 +24,7 @@ void CalcField(doublecomplex ebuff[static restrict 3],const double n[static restrict 3]); void InitRotation(void); double ExtCross(const double * restrict incPol); +double EELSProb(); double AbsCross(void); double DecayCross(void); double ScaCross(const char *f_suf); diff --git a/src/param.c b/src/param.c index 54ccb11a..72c7b962 100644 --- a/src/param.c +++ b/src/param.c @@ -106,6 +106,7 @@ bool store_scat_grid; // Store the scattered field for grid of angles bool calc_Cext; // Calculate the extinction cross-section - always do bool calc_Cabs; // Calculate the absorption cross-section - always do bool calc_Csca; // Calculate the scattering cross-section by integration +bool calc_Peels; // Calculate the EELS probability bool calc_vec; // Calculate the unnormalized asymmetry-parameter bool calc_asym; // Calculate the asymmetry-parameter bool calc_mat_force; // Calculate the scattering force by matrix-evaluation @@ -1912,6 +1913,7 @@ void InitVariables(void) calc_Cext=true; calc_Cabs=true; calc_Csca=false; + calc_Peels=true; calc_vec=false; calc_asym=false; calc_mat_force=false; diff --git a/src/vars.c b/src/vars.c index 32aca6bc..a9374cc2 100644 --- a/src/vars.c +++ b/src/vars.c @@ -90,6 +90,7 @@ int maxiter; // maximum number of iterations doublecomplex *xvec; // total electric field on the dipoles doublecomplex *pvec; // polarization of dipoles, also an auxiliary vector in iterative solvers doublecomplex * restrict Einc; // incident field on dipoles +doublecomplex * restrict E1; // modified incident field for use in EELS // scattering at different angles int nTheta; // number of angles in scattering profile diff --git a/src/vars.h b/src/vars.h index e7d385b2..cbe5ea33 100644 --- a/src/vars.h +++ b/src/vars.h @@ -67,7 +67,7 @@ extern unsigned char * restrict material; // iterative solver extern enum iter IterMethod; extern int maxiter; -extern doublecomplex *xvec,*pvec,* restrict Einc; +extern doublecomplex *xvec,*pvec,* restrict Einc,* restrict E1; // scattering at different angles extern int nTheta; From 51391a0a0daf5e2b934cfbd7c144df209d748fcf Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Wed, 3 Jun 2020 17:24:12 +0700 Subject: [PATCH 15/80] added EELS support for non-absorbing host medium --- misc/spectrum/Ge_Garcia_elenergy.txt | 41 ++++++++++++++++++++++++++++ misc/spectrum/run_eV | 2 +- misc/spectrum/run_elenergy | 20 +++++++++----- src/GenerateB.c | 2 +- 4 files changed, 56 insertions(+), 9 deletions(-) create mode 100644 misc/spectrum/Ge_Garcia_elenergy.txt diff --git a/misc/spectrum/Ge_Garcia_elenergy.txt b/misc/spectrum/Ge_Garcia_elenergy.txt new file mode 100644 index 00000000..a8b94556 --- /dev/null +++ b/misc/spectrum/Ge_Garcia_elenergy.txt @@ -0,0 +1,41 @@ +4.051 3.900608844 3.382392344 100 +4.051 3.900608844 3.382392344 105 +4.051 3.900608844 3.382392344 110 +4.051 3.900608844 3.382392344 115 +4.051 3.900608844 3.382392344 120 +4.051 3.900608844 3.382392344 125 +4.051 3.900608844 3.382392344 130 +4.051 3.900608844 3.382392344 135 +4.051 3.900608844 3.382392344 140 +4.051 3.900608844 3.382392344 145 +4.051 3.900608844 3.382392344 150 +4.051 3.900608844 3.382392344 155 +4.051 3.900608844 3.382392344 160 +4.051 3.900608844 3.382392344 165 +4.051 3.900608844 3.382392344 170 +4.051 3.900608844 3.382392344 175 +4.051 3.900608844 3.382392344 180 +4.051 3.900608844 3.382392344 185 +4.051 3.900608844 3.382392344 190 +4.051 3.900608844 3.382392344 195 +4.051 3.900608844 3.382392344 200 +4.051 3.900608844 3.382392344 205 +4.051 3.900608844 3.382392344 210 +4.051 3.900608844 3.382392344 215 +4.051 3.900608844 3.382392344 220 +4.051 3.900608844 3.382392344 225 +4.051 3.900608844 3.382392344 230 +4.051 3.900608844 3.382392344 235 +4.051 3.900608844 3.382392344 240 +4.051 3.900608844 3.382392344 245 +4.051 3.900608844 3.382392344 250 +4.051 3.900608844 3.382392344 255 +4.051 3.900608844 3.382392344 260 +4.051 3.900608844 3.382392344 265 +4.051 3.900608844 3.382392344 270 +4.051 3.900608844 3.382392344 275 +4.051 3.900608844 3.382392344 280 +4.051 3.900608844 3.382392344 285 +4.051 3.900608844 3.382392344 290 +4.051 3.900608844 3.382392344 295 +4.051 3.900608844 3.382392344 300 diff --git a/misc/spectrum/run_eV b/misc/spectrum/run_eV index 8238ccb8..7a189edb 100755 --- a/misc/spectrum/run_eV +++ b/misc/spectrum/run_eV @@ -26,7 +26,7 @@ if [ ! -e "$dir" ]; then fi cd "$dir" while read ev mpre mpim; do - lam=$(echo "scale = 8; 1239.8419 / $ev" | bc) + lam=$(echo "scale = 8; 1239.8419 / ($ev * $mh)" | bc) mre=$(echo "scale = 8; $mpre / $mh" | bc) mim=$(echo "scale = 8; $mpim / $mh" | bc) #echo "$mpre $mpim" diff --git a/misc/spectrum/run_elenergy b/misc/spectrum/run_elenergy index e091185f..c1fc3dba 100755 --- a/misc/spectrum/run_elenergy +++ b/misc/spectrum/run_elenergy @@ -2,12 +2,12 @@ # A script for running ADDA simulations for a spectrum of wavelengths. # First argument - full command line without refractive index and wavelength, e.g. "adda -grid 32" # the executable is either available from any path, the full path is provided, or the path is given relative to -# the execution directory (see below) +# the execution directory (see below) # Second argument - directory name, where runs are executed (generally, absolute path or path relative to the # script-execution path) # Third argument - file with refractive index spectrum - columns with wavelength, Re(m), and Im(m) -if [[ $# -lt 3 || $# -gt 3 ]]; then - echo "ERROR: 3 arguments required" +if [[ $# -lt 4 || $# -gt 4 ]]; then + echo "ERROR: 4 arguments required" exit 1 fi @@ -16,17 +16,23 @@ dir="$2" # make absolute path out of $3 (if not already) if [[ "$3" = /* ]]; then mfile="$3" -else +else mfile="$(pwd)/$3" fi +mh="$4" # create working directory (if doesn't exist) if [ ! -e "$dir" ]; then mkdir "$dir" fi cd "$dir" -while read ev mre mim elenergy; do - lam=$(echo "scale = 5; 1239.84193 / $ev" | bc) - vari="-lambda $lam -m $mre $mim -dir $elenergy -beam electron $elenergy 6 0 1.5" +while read ev mpre mpim elenergy; do + lam=$(echo "scale = 8; 1239.8419 / $ev" | bc) + mre=$(echo "scale = 8; $mpre / $mh" | bc) + mim=$(echo "scale = 8; $mpim / $mh" | bc) + #echo "$mpre $mpim" + #echo "$mre $mim" + #echo " " + vari="-size 10 -lambda $lam -m $mre $mim -beam electron $elenergy 6 0 $mh -pol cm -sym enf -scat_matr none -dir $elenergy" $cmdline $vari #break done < $mfile diff --git a/src/GenerateB.c b/src/GenerateB.c index 5b7bb7fb..2880d196 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -219,7 +219,7 @@ void InitBeam(void) scale_z = 1e-7; //nm/Ñm //scale_z = 1e-9; //nm/m TestPositive(creal(m_host),"refractive index of the host medium"); - omega = WaveNum*c_light/scale_z; + omega = WaveNum*c_light/(m_host*scale_z); printf("Omega = %e\n", omega); eps_omega = m_host*m_host; v_electron = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); From 8425ef2ad184321b2d115ea62a35e5c8474b57a4 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Fri, 19 Jun 2020 20:09:17 +0700 Subject: [PATCH 16/80] Renamed Peels_au to Peels_ev --- src/CalculateE.c | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index a75ad091..9322c40c 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -759,7 +759,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) CCfile=FOpenErr(fname_cs,"w",ONE_POS); if (calc_Cext) PrintBoth(CCfile,"Cext\t= "GFORM"\nQext\t= "GFORM"\n",Cext,Cext*inv_G); if (calc_Cabs) PrintBoth(CCfile,"Cabs\t= "GFORM"\nQabs\t= "GFORM"\n",Cabs,Cabs*inv_G); - if (calc_Peels) PrintBoth(CCfile,"Peels_au\t= "GFORM"\nPeff\t= "GFORM"\n",Peels,Peels*inv_G); + if (calc_Peels) PrintBoth(CCfile,"Peels_ev\t= "GFORM"\nPeff\t= "GFORM"\n",Peels,Peels*inv_G); if (beamtype==B_DIPOLE) { double self=1; if (surface) self+=C0dipole_refl/C0dipole; From db5787376d3f25818c7f3bda846469c547f2bf33 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sat, 20 Jun 2020 16:08:13 +0700 Subject: [PATCH 17/80] merging from upstream --- doc/history | 67 +++++ src/CalculateE.c | 2 +- src/GenerateB.c | 26 +- src/calculator.c | 464 ++++++++++++++++++++++++++++++---- src/cmplx.h | 35 ++- src/const.h | 26 +- src/crosssec.c | 43 +++- src/fft.c | 460 ++++++++++++++++++++-------------- src/param.c | 138 +++++++--- src/somnec.c | 40 ++- src/timing.c | 62 ++++- tests/2exec/comp2exec | 527 ++++++++++++++++++++++++++++++--------- tests/2exec/suite | 90 ++++++- tests/2exec/suite_sparse | 93 +++++-- tests/2exec/suite_surf | 118 +++++++-- win64/README | 8 + 16 files changed, 1717 insertions(+), 482 deletions(-) diff --git a/doc/history b/doc/history index fd131d8c..07e79197 100644 --- a/doc/history +++ b/doc/history @@ -449,7 +449,11 @@ Changes to the manual: + Section "References": DOIs and URLs were made into hyperlinks. ------------------------------------------------------------------------------------------------------------------------ +<<<<<<< HEAD Ver. 1.3b4 - 19.02.2014 +======= +Ver. 1.3b4 - 20.02.2014 +>>>>>>> upstream/master + Major changes to the code due to switch to complex types of C99 (issue 70). + Major new feature: DDA for particle near surface (substrate) - issue 101. Command line options: '-surf ...', @@ -523,3 +527,66 @@ Changes to the manual: replaced by H. + Section "Fast Fourier transform": specified additional time for FFTs in surface mode. + Section "Parallel performance": minor changes, it now explicitly refers to optimal partition of FFT grid. +<<<<<<< HEAD +======= + +------------------------------------------------------------------------------------------------------------------------ +Ver. 1.4.0 (in progress) - 2018 (?) + +* ADDA moved to GitHub with a lot of related changes to documentation (#210): + * `doc/copyleft` was renamed/moved to `./LICENSE` + * top-level `README` replaces previous homepage. + * wiki pages ReleaseNotes and Downloads (created recently - #189, #72) were deprecated in favor of GitHub releases. + * wiki page GettingStarted renamed into Home + * TODO: wiki page PackageDescription was deprecated in favor of `README` in each directory + * all links to Google Code updated to point to GitHub in source files, manual, wikis, and even some adda-discuss messages. + +* Many changes to OpenCL part: + * Significant speed improvements (especially for relatively small problems). It is partly based on additional GPU + memory consumption (if available), controlled by `-opt ...` command line option. + * Switched from discontinued library clAmdFft to clFFT. + * Test implementation of the whole iterative solver (currently only BiCG) on the GPU using clBLAS (#199). + + Added rigorous accounting (in OpenCL memory) for clFFT internal buffers. + * OpenCL part of `matvec.c` moved into seperate file `oclmatvec.c` + * Function wrappers for clBLAS (#213). + * Added error checks (`CL_CH_ERR`) to many ocl function calls. + +* Adopted semantiv versioning. +* Minimum MPI version requirement is now 2.1. +* Improved detection of optional MPI features (#201). +* Behavior of '-maxiter ...' command line option was changed. Now when given number is reached ADDA produces a warning + and continues to calculate scattering quantities (#111). ++ Added separate timing for matrix-vector products (#16). Presicion of total wall time was improved on most operating + systems (Windows and POSIX). +* Added compilation option `ACCIMEXP` to have faster calculation of imaginary exponent (mostly relevant to sparse + mode), #169. +- A few minor bugs fixed or addressed (#198, #216). ++ Added wiki pages: InstallingclAmdBlas. + +Changes to Makefiles: +* Fixed bug preventing use of LDLIBS from environment (b6e54fb) +* Updated comments to recommend linking to DLLs directly + +Changes to the manual: +* Section "How to use the manual" renamed into "Using the manual". ++ Section "General applicability": added statement that the DDA is a "numerically exact" method. +* Section "System Requirements": mentioned extra memory that can be allocated in OpenCL mode. Eq.(4) for Mtot was made + less ambiguous with respect to the part "only if parallel" (#206). ++ Section "Reference frames": added advice when unsure about dipole coordinates. ++ Section "Predefined shapes": added clarification and reference to description of RBC shape. ++ Section "Beam type": added explicit statements that beam arguments are in laboratory reference frame. ++ Section "DDA formulation": the sum in the main equations was changed to include Rii (assuming Gii=0). ++ Section "Mueller matrix and its derivatives": Footnote describing Stokes scattering matrix was corrected (integrated + -> averaged). Corrected special symbols (||) in Eq.(42) and "phi" symbols in Eq.(41). ++ Section "Integral scattering quantities": added a note that Cext is directly related to a molar extinction coefficient + of a suspension of particles. Added note that definition of efficiencies is different from those based on + geometric-shadow cross section. ++ Section "Near-field": mentioned that outer-box workaround can be used to compute near field in the surface mode. ++ Section "Iterative Solver": changed the desciption of `-maxiter` option. Added formula to estimate Niter for nanoparticles. ++ Section "Basic timing": added reference to #197 (problem with clock in OpenCL mode), updated the description of wall + timers (precise ones are used when available). ++ TODO: Section "Precise timing": added specifics in OpenCL mode. +* Chanded font for hyperlinks back to Times. +* Changed source file format to .docx +* TODO: changed all equations to new Microsoft Word format +>>>>>>> upstream/master diff --git a/src/CalculateE.c b/src/CalculateE.c index 3d0e7849..c21efe15 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -639,7 +639,7 @@ static void StoreFields(const enum incpol which,doublecomplex * restrict cmplxF, tstart=GET_TIME(); // choose operational mode if ((cmplxF==NULL) ^ (realF==NULL)) cmplx_mode=(realF==NULL); - else LogError(ONE_POS,"One field (either real or complex) must be given to StoreFields()"); + else LogError(ONE_POS,"One field (either real or complex) must be given to StoreFields"); // build file name (without directory) strcpy(fname_sh,fname_preffix); if (which==INCPOL_Y) strcat(fname_sh,F_YSUF); diff --git a/src/GenerateB.c b/src/GenerateB.c index 7cc3cec9..d1bbe4d0 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -13,9 +13,12 @@ * components for a fundamental Gaussian-beam," J.Appl.Phys. 66,2800-2802 (1989). * Eqs.(25)-(28) - complex conjugate. * +<<<<<<< HEAD * Electron beam is based on: Garcia de Abajo "Optical Excitations in electron microscopy", * Rev. Mod. Phys. v. 82 p. 213 equations (4) and (5) * +======= +>>>>>>> upstream/master * Copyright (C) 2006-2014 ADDA contributors * This file is part of ADDA. * @@ -72,7 +75,10 @@ static double s,s2; // beam confinement factor and its square static double scale_x,scale_z; // multipliers for scaling coordinates static doublecomplex ki,kt; // abs of normal components of k_inc/k0, and ktran/k0 static doublecomplex ktVec[3]; // k_tran/k0 +<<<<<<< HEAD static double el_energy; // electron beam energy (in keV) +======= +>>>>>>> upstream/master static double p0; // amplitude of the incident dipole moment /* TO ADD NEW BEAM * Add here all internal variables (beam parameters), which you initialize in InitBeam() and use in GenerateB() @@ -314,7 +320,10 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light // determine amplitude of the reflected and transmitted waves if (which==INCPOL_Y) { // s-polarized cvBuildRe(ex,eIncRefl); - if (msubInf) rc=-1; + if (msubInf) { + rc=-1; + tc=0; // to remove compiler warnings + } else { cvBuildRe(ex,eIncTran); rc=FresnelRS(ki,kt); @@ -323,7 +332,10 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light } else { // p-polarized vInvRefl_cr(ex,eIncRefl); - if (msubInf) rc=1; + if (msubInf) { + rc=1; + tc=0; // to remove compiler warnings + } else { crCrossProd(ey,ktVec,eIncTran); cvMultScal_cmplx(1/msub,eIncTran,eIncTran); // normalize eIncTran by ||ktVec||=msub @@ -409,7 +421,12 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light // the following logic (if-else-if...) is hard to replace by a simple switch if (beamtype==B_LMINUS) cvMultScal_RVec(ctemp,ex,b+j); // b[i]=ctemp*ex else { - x2_s=x*x/ro2; + /* It is possible to rewrite the formulae below to avoid division by ro2, but we prefer + * dimensionless variables. The value for ro2=0 doesn't really matter (cancels afterwards). + * The current code should work OK even for very small ro2 + */ + if (ro2==0) x2_s=0; + else x2_s=x*x/ro2; Q2=Q*Q; ro4=ro2*ro2; // some combinations that are used more than once @@ -426,7 +443,8 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light t3 = 2*t7*(-1 + I*Q*s2*(-4*t5+t6-2)); } else if (beamtype==B_BARTON5) { - xy_s=x*y/ro2; + if (ro2==0) xy_s=0; // see comment for x2_s above + else xy_s=x*y/ro2; t8=8+2*t5; // t8=8+2i*Q*ro^2 /* t1 = 1 + s^2(-ro^2*Q^2-i*ro^4*Q^3-2Q^2*x^2) * + s^4[2ro^4*Q^4+3iro^6*Q^5-0.5ro^8*Q^6+x^2(8ro^2*Q^4+2iro^4*Q^5)] diff --git a/src/calculator.c b/src/calculator.c index 5f8013b0..b0e795a4 100644 --- a/src/calculator.c +++ b/src/calculator.c @@ -40,7 +40,7 @@ extern const Parms_1D parms[2],parms_alpha; extern const angle_set beta_int,gamma_int,theta_int,phi_int; // defined and initialized in param.c -extern const int avg_inc_pol; +extern const bool avg_inc_pol; extern const double polNlocRp; extern const char *alldir_parms,*scat_grid_parms; // defined and initialized in timing.c @@ -83,6 +83,210 @@ static size_t block_theta; // size of one block of mueller matrix - 16*nTheta static int finish_avg; // whether to stop orientation averaging; defined as int to simplify MPI casting static double * restrict out; // used to collect both mueller matrix and integral scattering quantities when orient_avg +/* the following definitions and data are from Gutkowicz-Krusin D, Draine BT. "Propagation of electromagnetic waves on a + * rectangular lattice of polarizable points" (2004). Available from: http://arxiv.org/abs/astro-ph/0403082. + */ +struct draine_coefficients { + const double ratios[3]; + const double R0[3]; // polarizability correction by Eq.(45) + const double R1; // polarizability correction by Eq.(47) + const double R2[3]; // polarizability correction by Eq.(48) + const double R3[6]; // polarizability correction by Eq.(49) +}; +static const struct draine_coefficients draine_precalc_data_array[] = { + // the array is finalized with zeros to facilitate search + { + {1, 1, 1}, + {0, 0, 0}, 0, + {0, 0, 0}, + {0, 0, 0, 0, 0, 0}}, + { + {1, 1, 1.5}, + {0.20426, 0.20426, -0.40851}, -0.53869, + {0.52918, 0.52918, -1.59705}, + {0.37743, 0.37743, -1.62922, 0.13566, 0.01609, 0.01609}}, + { + {1, 1.5, 1}, + {0.20426, -0.40851, 0.20426}, -0.53869, + {0.52918, -1.59705, 0.52918}, + {0.37743, -1.62922, 0.37743, 0.01609, 0.13566, 0.01609}}, + { + {1.5, 1, 1}, + {-0.40851, 0.20426, 0.20426}, -0.53869, + {-1.59705, 0.52918, 0.52918}, + {-1.62922, 0.37743, 0.37743, 0.01609, 0.01609, 0.13566}}, + { + {1, 1.5, 1.5}, + {0.52383, -0.26192, -0.26192}, -0.50962, + {1.13457, -0.82209, -0.82209}, + {0.80161, -0.80815, -0.80815, 0.16648, 0.16648, -0.18041}}, + { + {1.5, 1, 1.5}, + {-0.26192, 0.52383, -0.26192}, -0.50962, + {-0.82209, 1.13457, -0.82209}, + {-0.80815, 0.80161, -0.80815, 0.16648, -0.18041, 0.16648}}, + { + {1.5, 1.5, 1}, + {-0.26192, -0.26192, 0.52383}, -0.50962, + {-0.82209, -0.82209, 1.13457}, + {-0.80815, -0.80815, 0.80161, -0.18041, 0.16648, 0.16648}}, + { + {1, 1, 2}, + {0.38545, 0.38545, -0.77090}, -1.76582, + {0.88788, 0.88788, -3.54158}, + {0.55693, 0.55693, -3.72878, 0.23735, 0.09360, 0.09360}}, + { + {1, 2, 1}, + {0.38545, -0.77090, 0.38545}, -1.76582, + {0.88788, -3.54158, 0.88788}, + {0.55693, -3.72878, 0.55693, 0.09360, 0.23735, 0.09360}}, + { + {2, 1, 1}, + {-0.77090, 0.38545, 0.38545}, -1.76582, + {-3.54158, 0.88788, 0.88788}, + {-3.72878, 0.55693, 0.55693, 0.09360, 0.09360, 0.23735}}, + { + {1, 1.5, 2}, + {0.81199, -0.21028, -0.60172}, -1.21448, + {1.55359, -0.50100, -2.26706}, + {1.02166, -0.55501, -2.30887, 0.27206, 0.25987, -0.21806}}, + { + {1, 2, 1.5}, + {0.81199, -0.60172, -0.21028}, -1.21448, + {1.55359, -2.26706, -0.50100}, + {1.02166, -2.30887, -0.55501, 0.25987, 0.27206, -0.21806}}, + { + {1.5, 1, 2}, + {-0.21028, 0.81199, -0.60172}, -1.21448, + {-0.50100, 1.55359, -2.26706}, + {-0.55501, 1.02166, -2.30887, 0.27206, -0.21806, 0.25987}}, + { + {1.5, 2, 1}, + {-0.21028, -0.60172, 0.81199}, -1.21448, + {-0.50100, -2.26706, 1.55359}, + {-0.55501, -2.30887, 1.02166, -0.21806, 0.27206, 0.25987}}, + { + {2, 1, 1.5}, + {-0.60172, 0.81199, -0.21028}, -1.21448, + {-2.26706, 1.55359, -0.50100}, + {-2.30887, 1.02166, -0.55501, 0.25987, -0.21806, 0.27206}}, + { + {2, 1.5, 1}, + {-0.60172, -0.21028, 0.81199}, -1.21448, + {-2.26706, -0.50100, 1.55359}, + {-2.30887, -0.55501, 1.02166, -0.21806, 0.25987, 0.27206}}, + { + {1, 2, 2}, + {1.19693, -0.59846, -0.59846}, -1.59967, + {2.01512, -1.80739, -1.80739}, + {1.26456, -1.78732, -1.78732, 0.37528, 0.37528, -0.39535}}, + { + {2, 1, 2}, + {-0.59846, 1.19693, -0.59846}, -1.59967, + {-1.80739, 2.01512, -1.80739}, + {-1.78732, 1.26456, -1.78732, 0.37528, -0.39535, 0.37528}}, + { + {2, 2, 1}, + {-0.59846, -0.59846, 1.19693}, -1.59967, + {-1.80739, -1.80739, 2.01512}, + {-1.78732, -1.78732, 1.26456, -0.39535, 0.37528, 0.37528}}, + { + {1, 1, 3}, + {0.74498, 0.74498, -1.48995}, -5.47612, + {1.44677, 1.44677, -8.36967}, + {0.81662, 0.81662, -8.83412, 0.39793, 0.23223, 0.23223}}, + { + {1, 3, 1}, + {0.74498, -1.48995, 0.74498}, -5.47612, + {1.44677, -8.36967, 1.44677}, + {0.81662, -8.83412, 0.81662, 0.23223, 0.39793, 0.23223}}, + { + {3, 1, 1}, + {-1.48995, 0.74498, 0.74498}, -5.47612, + {-8.36967, 1.44677, 1.44677}, + {-8.83412, 0.81662, 0.81662, 0.23223, 0.23223, 0.39793}}, + { + {1, 1.5, 3}, + {1.38481, -0.14304, -1.24176}, -3.71651, + {2.20875, -0.12162, -5.80365}, + {1.34832, -0.40088, -6.06792, 0.43771, 0.42272, -0.15845}}, + { + {1, 3, 1.5}, + {1.38481, -1.24176, -0.14304}, -3.71651, + {2.20875, -5.80365, -0.12162}, + {1.34832, -6.06792, -0.40088, 0.42272, 0.43771, -0.15845}}, + { + {1.5, 1, 3}, + {-0.14304, 1.38481, -1.24176}, -3.71651, + {-0.12162, 2.20875, -5.80365}, + {-0.40088, 1.34832, -6.06792, 0.43771, -0.15845, 0.42272}}, + { + {1.5, 3, 1}, + {-0.14304, -1.24176, 1.38481}, -3.71651, + {-0.12162, -5.80365, 2.20875}, + {-0.40088, -6.06792, 1.34832, -0.15845, 0.43771, 0.42272}}, + { + {3, 1, 1.5}, + {-1.24176, 1.38481, -0.14304}, -3.71651, + {-5.80365, 2.20875, -0.12162}, + {-6.06792, 1.34832, -0.40088, 0.42272, -0.15845, 0.43771}}, + { + {3, 1.5, 1}, + {-1.24176, -0.14304, 1.38481}, -3.71651, + {-5.80365, -0.12162, 2.20875}, + {-6.06792, -0.40088, 1.34832, -0.15845, 0.42272, 0.43771}}, + { + {1, 2, 3}, + {1.96224, -0.69714, -1.26510}, -3.48931, + {2.73708, -1.49246, -4.73393}, + {1.62638, -1.56624, -4.80661, 0.55590, 0.55480, -0.48211}}, + { + {1, 3, 2}, + {1.96224, -1.26510, -0.69714}, -3.48931, + {2.73708, -4.73393, -1.49246}, + {1.62638, -4.80661, -1.56624, 0.55480, 0.55590, -0.48211}}, + { + {2, 1, 3}, + {-0.69714, 1.96224, -1.26510}, -3.48931, + {-1.49246, 2.73708, -4.73393}, + {-1.56624, 1.62638, -4.80661, 0.55590, -0.48211, 0.55480}}, + { + {2, 3, 1}, + {-0.69714, -1.26510, 1.96224}, -3.48931, + {-1.49246, -4.73393, 2.73708}, + {-1.56624, -4.80661, 1.62638, -0.48211, 0.55590, 0.55480}}, + { + {3, 1, 2}, + {-1.26510, 1.96224, -0.69714}, -3.48931, + {-4.73393, 2.73708, -1.49246}, + {-4.80661, 1.62638, -1.56624, 0.55480, -0.48211, 0.55590}}, + { + {3, 2, 1}, + {-1.26510, -0.69714, 1.96224}, -3.48931, + {-4.73393, -1.49246, 2.73708}, + {-4.80661, -1.56624, 1.62638, -0.48211, 0.55480, 0.55590}}, + { + {1, 3, 3}, + {3.11030, -1.55515, -1.55515}, -4.62875, + {3.56356, -4.09616, -4.09616}, + {2.04073, -3.94766, -3.94766, 0.76142, 0.76142, -0.90991}}, + { + {3, 1, 3}, + {-1.55515, 3.11030, -1.55515}, -4.62875, + {-4.09616, 3.56356, -4.09616}, + {-3.94766, 2.04073, -3.94766, 0.76142, -0.90991, 0.76142}}, + { + {3, 3, 1}, + {-1.55515, -1.55515, 3.11030}, -4.62875, + {-4.09616, -4.09616, 3.56356}, + {-3.94766, -3.94766, 2.04073, -0.90991, 0.76142, 0.76142}}, + { + {0, 0, 0}, + {0, 0, 0}, 0, + {0, 0, 0}, + {0, 0, 0, 0, 0, 0}}, +}; + // EXTERNAL FUNCTIONS // CalculateE.c @@ -163,9 +367,29 @@ static inline double ellTheta(const double a) //====================================================================================================================== +static inline doublecomplex MassaIntegral(const double a,const double b,const double c) +// http://iopscience.iop.org/1367-2630/15/6/063013/media/NJP465759suppdata.pdf , p. 11, Eq. (54) +{ + double currentSqrt = sqrt(a*a + b*b + c*c); + doublecomplex integral = 0; + + integral -= 4*c*c*catan(a*b/currentSqrt/c); + integral -= 4*b*b*catan(a*c/currentSqrt/b); + integral += 2*a*b*log(c + currentSqrt); + integral += 2*a*c*log(b + currentSqrt); + integral += 4*b*c*log(a + currentSqrt); + integral -= 2*a*b*log(currentSqrt - c); + integral -= 2*a*c*log(currentSqrt - b); + integral -= 4*c*b*log(currentSqrt - a); + + return integral*2; +} + +//====================================================================================================================== + static void CoupleConstant(doublecomplex *mrel,const enum incpol which,doublecomplex res[static 3]) /* Input is relative refractive index (mrel) - either one or three components (for anisotropic). incpol is relevant only - * for LDR without avgpol. res is three values (diagonal of polarizability tensor. + * for LDR without avgpol. res is three values (diagonal of polarizability tensor). * * !!! TODO: if this function will be executed many times, it can be optimized by moving time-consuming calculation of * certain coefficients to one-call initialization function. @@ -176,44 +400,36 @@ static void CoupleConstant(doublecomplex *mrel,const enum incpol which,doublecom * calculated from one m) or to another one, then a scalar function is used. See comments in the code for more details. */ { - double ka,kd2,S; - int i; - bool asym; // whether polarizability is asymmetric (for isotropic m) - const double *incPol; - bool pol_avg=true; // temporary fixed value for SO polarizability - - asym = (PolRelation==POL_CLDR || PolRelation==POL_SO); // whether non-scalar tensor is produced for scalar m - // !!! this should never happen - if (asym && anisotropy) LogError(ONE_POS,"Incompatibility error in CoupleConstant"); - - kd2=kd*kd; - if (asym) for (i=0;i<3;i++) { // loop over components of polarizability (for scalar input m) - switch (PolRelation) { - case POL_CLDR: res[i]=pol3coef(LDR_B1,LDR_B2,LDR_B3,prop[i]*prop[i],mrel[0]); break; - case POL_SO: res[i]=pol3coef(SO_B1,SO_B2,SO_B3,(pol_avg ? ONE_THIRD : prop[i]*prop[i]),mrel[0]); break; - default: LogError(ONE_POS,"Incompatibility error in CoupleConstant"); - // no break - } - } - else for (i=0;i0) { + temp_rectScaleX/=tmp; + temp_rectScaleY/=tmp; + temp_rectScaleZ/=tmp; + } + + i=-1; + while (draine_precalc_data_array[++i].ratios[0] > 0 + || draine_precalc_data_array[i].ratios[1] > 0 + || draine_precalc_data_array[i].ratios[2] > 0) { + if (IS_DOUBLE_EQUAL(temp_rectScaleX,draine_precalc_data_array[i].ratios[0]) && + IS_DOUBLE_EQUAL(temp_rectScaleY,draine_precalc_data_array[i].ratios[1]) && + IS_DOUBLE_EQUAL(temp_rectScaleZ,draine_precalc_data_array[i].ratios[2])) { + draine_precalc_data_index=i; + break; } +<<<<<<< HEAD res[i]=pol3coef(LDR_B1,LDR_B2,LDR_B3,S,mrel[i]); break; case POL_NLOC: // !!! additionally dynamic part should be added (if needed) @@ -246,14 +462,160 @@ static void CoupleConstant(doublecomplex *mrel,const enum incpol which,doublecom case POL_RRC: res[i]=polMplusRR(0,mrel[i]); break; default: LogError(ONE_POS,"Incompatibility error in CoupleConstant"); // no break +======= + } + if (draine_precalc_data_index==UNDEF) LogError(ONE_POS,"Non-standard proportions of rectangular dipole " + "(%g:%g:%g) are not compatible with CM, LDR, and CLDR polarizabilities. See the manual for details.", + rectScaleX,rectScaleY,rectScaleZ); +#undef IS_DOUBLE_EQUAL } - } - if (asym || anisotropy) { - if (!orient_avg && IFROOT) PrintBoth(logfile, "CoupleConstant:"CFORM3V"\n",REIM3V(res)); - } + double c1=-5.9424219; + double c2=0.5178819; + double c3=4.0069747; + double nu=WaveNum/TWO_PI*pow(dipvol,ONE_THIRD); + doublecomplex correction; + doublecomplex L,K; + double draineSum; + + int l; + for (i=0; i < 3; i++) { + if (PolRelation==POL_IGT_SO) { + if (i==0) { + a=gridSpaceX*0.5; + b=gridSpaceY*0.5; + c=gridSpaceZ*0.5; + } else if (i==1) { + a=gridSpaceY*0.5; + b=gridSpaceX*0.5; + c=gridSpaceZ*0.5; + + } else { + a=gridSpaceZ*0.5; + b=gridSpaceY*0.5; + c=gridSpaceX*0.5; + } + /* see Enrico Massa 'Discrete-dipole approximation on a rectangular cuboidalpoint lattice: + * considering dynamic depolarization'. Eq. number noted for some lines of code + */ + omega=4*asin(b*c/sqrt((a*a+b*b)*(a*a+c*c))); // Eq.(10) + beta=MassaIntegral(a,b,c); // Eq.(11) beta is three-time integral. + res[i]=(-2*omega+WaveNum*WaveNum*beta/2)+I*(16.0/3*WaveNum*WaveNum*WaveNum*a*b*c); // Eq.(9) + res[i]=FOUR_PI/(mrel[0]*mrel[0]-1)-res[i]; // Eq.(9) + res[i]=8*a*b*c/res[i]; // Eq.(9) + } + if (PolRelation==POL_CLDR || PolRelation==POL_CM) { +#define R3_INDEX(i,j)(i==j?i:(i+j+2)) + //see B.T. Draine 'Propagation of Electromagnetic Waves on a Rectangular Lattice of Polarizable Points' + // Eq number noted for some lines of code + res[i]=3*(mrel[0]*mrel[0]-1)/(mrel[0]*mrel[0]+2); // CM + // Eq.(55), corrected value CM for rectangular dipole + res[i]=res[i]/(1+res[i]*draine_precalc_data_array[draine_precalc_data_index].R0[i]); + res[i]*=dipvol/FOUR_PI; + if (PolRelation==POL_CLDR) { + draineSum=0; + for (l=0; l < 3; l++) + draineSum+=prop[l]*prop[l]*draine_precalc_data_array[draine_precalc_data_index].R3[R3_INDEX(i,l)]; + + // L is obtaned in Eq.(62) + L=c1+mrel[0]*mrel[0]*c2*(1-3*prop[i]*prop[i])-mrel[0]*mrel[0]*c3*prop[i]*prop[i]-FOUR_PI*PI*I*nu/3- + draine_precalc_data_array[draine_precalc_data_index].R1- + (mrel[0]*mrel[0]-1)*draine_precalc_data_array[draine_precalc_data_index].R2[i]- + 8*mrel[0]*mrel[0]*prop[i]*prop[i]* + draine_precalc_data_array[draine_precalc_data_index].R3[R3_INDEX(i,i)]+4*mrel[0]*mrel[0]*draineSum; + // K is obtaned in Eq.(63) + K=c3+draine_precalc_data_array[draine_precalc_data_index].R1- + 4*draine_precalc_data_array[draine_precalc_data_index].R2[i]+ + 8*draine_precalc_data_array[draine_precalc_data_index].R3[R3_INDEX(i,i)]; + + correction=-FOUR_PI*nu*nu*(L+mrel[0]*mrel[0]*prop[i]*prop[i]*(K-c3)); // Eq.(65) + res[i]=res[i]/(1-(res[i]/dipvol)*correction); + } +#undef R3_INDEX + } +>>>>>>> upstream/master + } + if (!orient_avg && IFROOT) PrintBoth(logfile, "CoupleConstant:"CFORM3V"\n", REIM3V(res)); + } else { - res[2]=res[1]=res[0]; - if (!orient_avg && IFROOT) PrintBoth(logfile,"CoupleConstant:"CFORM"\n",REIM(res[0])); + double ka,kd2,S; + int i; + bool asym; // whether polarizability is asymmetric (for isotropic m) + const double *incPol; + bool pol_avg=true; // temporary fixed value for SO polarizability + + asym = (PolRelation==POL_CLDR || PolRelation==POL_SO); // whether non-scalar tensor is produced for scalar m + // !!! this should never happen + if (asym && anisotropy) LogError(ONE_POS,"Incompatibility error in CoupleConstant"); + + kd2=kd*kd; + if (asym) for (i=0;i<3;i++) { // loop over components of polarizability (for scalar input m) + switch (PolRelation) { + case POL_CLDR: res[i]=pol3coef(LDR_B1,LDR_B2,LDR_B3,prop[i]*prop[i],mrel[0]); break; + case POL_SO: res[i]=pol3coef(SO_B1,SO_B2,SO_B3,(pol_avg ? ONE_THIRD : prop[i]*prop[i]),mrel[0]); break; + default: LogError(ONE_POS,"Incompatibility error in CoupleConstant"); + // no break + } + } + else for (i=0;i0) of Green's tensor automatically sums to zero, so only the + * irregular part need to be considered -h(r)*4pi/3, where h(r) is a normalized Gaussian + */ + if (polNlocRp==0) res[i]=polCM(mrel[i]); + else res[i]=polM(FOUR_PI_OVER_THREE*ellTheta(SQRT1_2PI*gridspace/polNlocRp),mrel[i]); + break; + case POL_NLOC_AV: + if (polNlocRp==0) res[i]=polCM(mrel[i]); // polMplusRR(DGF_B1*kd2,mrel[i]); // just DGF + else { + double x=gridspace/(2*SQRT2*polNlocRp); + double g0,t; + // g0 = 1 - erf(x)^3, but careful evaluation is performed to keep precision + if (x<1) { + t=erf(x); + g0=1-t*t*t; + } + else { + t=erfc(x); + g0=t*(3-3*t+t*t); + } + // !!! dynamic part should be added here + res[i]=polM(FOUR_PI_OVER_THREE*g0,mrel[i]); + } + break; + case POL_RRC: res[i]=polMplusRR(0,mrel[i]); break; + default: LogError(ONE_POS,"Incompatibility error in CoupleConstant"); + // no break + } + } + if (asym || anisotropy) { + if (!orient_avg && IFROOT) PrintBoth(logfile, "CoupleConstant:"CFORM3V"\n",REIM3V(res)); + } + else { + res[2]=res[1]=res[0]; + if (!orient_avg && IFROOT) PrintBoth(logfile,"CoupleConstant:"CFORM"\n",REIM(res[0])); + } } } @@ -384,7 +746,7 @@ static void AllocateEverything(void) MALLOC_VECTOR(arg_full,complex,3*nvoid_Ndip,ALL); } memory+=3*nvoid_Ndip*sizeof(doublecomplex); -#endif // !SPARSE +#endif // SPARSE /* additional vectors for iterative methods. Potentially, this procedure can be fully automated for any new * iterative solver, based on the information contained in structure array 'params' in file iterative.c. However, * this requires different order of function calls to extract this information beforehand. So currently this part @@ -514,7 +876,12 @@ static void AllocateEverything(void) * more exactly: gridX*gridY*gridZ*(36+48nprocs/boxX [+24/nprocs]) value in [] is only for parallel mode. * For surf additionally: gridX*gridY*gridZ*(48+48nprocs/boxX) * + for Sommerfeld table: 128*boxZ*(boxX*boxY-(MIN(boxX,boxY))^2/2) +<<<<<<< HEAD * For OpenCL mode all MatVec part is allocated on GPU instead of main (CPU) memory (+ a few additional vectors) +======= + * For OpenCL mode all MatVec part is allocated on GPU instead of main (CPU) memory (+ a few additional vectors). + * However, OpenCL may additionally use up to 96*min(32,gridX)*gridY*gridZ if available. +>>>>>>> upstream/master * others - nvoid_Ndip*{271(CGNR,BiCG), 367(CSYM,QMR2), 415(BiCGStab,QMR), or 463(BCGS2)} * + additional 8*nvoid_Ndip for OpenCL mode and CGNR or Bi-CGSTAB * PARALLEL: above is total; division over processors of MatVec is uniform, others - according to local_nvoid_Ndip @@ -540,9 +907,9 @@ static void AllocateEverything(void) //====================================================================================================================== -static void FreeEverything(void) +void FreeEverything(void) /* frees all allocated vectors; should not be called in prognosis mode, since arrays are not - * actually allocated. + * actually allocated. Also called from matvec.c in PRECISE_TIMING. */ { FreeInteraction(); @@ -556,7 +923,6 @@ static void FreeEverything(void) Free_general(position_full); // allocated in MakeParticle(); Free_cVector(arg_full); #endif // SPARSE - Free_cVector(xvec); Free_cVector(rvec); Free_cVector(pvec); diff --git a/src/cmplx.h b/src/cmplx.h index 0fcde615..229c9640 100644 --- a/src/cmplx.h +++ b/src/cmplx.h @@ -21,9 +21,12 @@ #include "const.h" // for math constants #include "types.h" // for doublecomplex // system headers -#include // for cos, sin +#include #include // for memcpy +// Uncomment this to turn off calculation of imExp using tables +//#define NO_IMEXP_TABLE + #ifdef USE_SSE3 #include #include @@ -34,6 +37,16 @@ #define REIM(a) creal(a),cimag(a) #define REIM3V(a) REIM((a)[0]),REIM((a)[1]),REIM((a)[2]) +#ifndef NO_IMEXP_TABLE +void imExpTableInit(void); +doublecomplex imExpTable(double arg); +#endif +void imExp_arr(doublecomplex arg,int size,doublecomplex *c); + +/* We do not use 'restrict' in the following functions since they are all inline - compiler will optimize the code + * inside the calling function and decide whether the arrays can alias or not. + */ + //====================================================================================================================== // operations on complex numbers @@ -74,6 +87,7 @@ static inline doublecomplex cSqrtCut(const doublecomplex a) //====================================================================================================================== static inline doublecomplex imExp(const double arg) +<<<<<<< HEAD // exponent of imaginary argument Exp(i*arg); optimization is performed by compiler // this may be faster than using generic cexp, since imaginary type is not supported by all compilers { @@ -127,6 +141,22 @@ static inline void imExp_arr(const doublecomplex arg,const int size,doublecomple b*=a; } } +======= +/* exponent of imaginary argument Exp(i*arg) + * !!! should not be used in parameter parsing (table is initialized in VariablesInterconnect()) + */ +{ +#ifdef NO_IMEXP_TABLE + /* We tried different standard options. (cos + I*sin) is almost twice slower than cexp, while sincos (GNU extension) + * is slightly faster (3.52 - 2.39 - 2.29 for matvec in test sparse runs, where about 1.23 is for non-exp part - + * median values over 10 runs). So we prefer to use standard cexp. + * When using table (below) the corresponding timing is 1.70. + */ + return cexp(I*arg); +#else + return imExpTable(arg); +#endif +>>>>>>> upstream/master } //====================================================================================================================== @@ -627,6 +657,7 @@ static inline double Rad2Deg(const double rad) } //====================================================================================================================== +<<<<<<< HEAD // Bessel function calculations as per http://www.aip.de/groups/soe/local/numres/bookcpdf/c6-6.pdf //====================================================================================================================== @@ -708,6 +739,8 @@ static inline double besselk1(const double x) } //====================================================================================================================== +======= +>>>>>>> upstream/master static inline bool TestBelowDeg(const double deg) /* tests if the direction is below the substrate using the degree theta in degrees; diff --git a/src/const.h b/src/const.h index 61bf6687..fc831611 100644 --- a/src/const.h +++ b/src/const.h @@ -18,7 +18,11 @@ #define __const_h // version number (string) +<<<<<<< HEAD #define ADDA_VERSION "1.3b4" +======= +#define ADDA_VERSION "1.4.0-alpha" +>>>>>>> upstream/master /* ADDA uses certain C99 extensions, which are widely supported by GNU and Intel compilers. However, they may be not * completely supported by e.g. Microsoft Visual Studio compiler. Therefore, we check the version of the standard here @@ -56,9 +60,13 @@ #define MIN(A,B) (((A) > (B)) ? (B) : (A)) #define MAX(A,B) (((A) < (B)) ? (B) : (A)) #define MAXIMIZE(A,B) {if ((A)<(B)) (A)=(B);} -#define IS_EVEN(A) (((A)%2) == 0) +#define IS_ODD(n) ((n) & 1) // n is integer +#define IS_EVEN(n) (!(IS_ODD(n))) +#define SIGN(A) ((A) >= 0.0 ? 1 : -1) +#define DIV_CEILING(A,B) (((A)%(B)==0) ? (A)/(B) : ((A)/(B))+1 ) // valid only for nonnegative A and B #define LENGTH(A) ((int)(sizeof(A)/sizeof(A[0]))) // length of any array (converted to int) #define STRINGIFY(A) #A +#define GREATER_EQ2(a1,a2,b1,b2) ( (a1)>(b1) || ( (a1)==(b1) && (a2)>=(b2) )) // a1.a2>=b1.b2 // parallel definitions #ifdef ADDA_MPI @@ -95,6 +103,7 @@ #define SQRT2_9PI 0.26596152026762178529329737328959 #define EULER 0.57721566490153286060651209008241 #define FULL_ANGLE 360.0 +#define MICRO 1E-6 // sets the maximum box size; otherwise 'position' should be changed #define BOX_MAX USHRT_MAX @@ -136,11 +145,13 @@ #define MIN_TERM_WIDTH 20 // ADDA never takes value less than that from environmental variables // formats for outputs of float values -#define EFORM "%.10E" // fixed width -#define GFORM "%.10g" // variable width (showing significant digits) -#define GFORMDEF "%g" // default output for non-precise values -#define GFORM_DEBUG "%.2g" // for debug and error output -#define CFORM "%.10g%+.10gi" // for complex numbers; may be defined in terms of GFORM +#define EFORM "%.10E" // fixed width +#define GFORM "%.10g" // variable width (showing significant digits) +#define GFORMDEF "%g" // default output for non-precise values +#define GFORM_FULL "%.16g" // full precision (for some debugging applications) +#define GFORM_DEBUG "%.2g" // for debug and error output +#define CFORM "%.10g%+.10gi" // for complex numbers; may be defined in terms of GFORM +#define CFORM_FULL "%.16g%+.16gi" // full-precision complex // derived formats; starting "" is to avoid redundant syntax errors in Eclipse #define GFORM3V "("GFORM","GFORM","GFORM")" #define GFORM3L ""GFORM" "GFORM" "GFORM @@ -228,6 +239,9 @@ enum refl { // how to calculate interaction of dipoles through the nearby surfac };// in alphabetical order // ldr constants +/* Based on comparison of the original paper - Draine & Goodman, Astrophys. J. 405, 685-697 (1993) - with Mackowski, + * J. Opt. Soc. Am. A 19, 881-893 (2002), one can deduce that b1=10*b2+2*b3 - it can also be derived explicitly. + */ #define LDR_B1 1.8915316 #define LDR_B2 -0.1648469 #define LDR_B3 1.7700004 diff --git a/src/crosssec.c b/src/crosssec.c index 465caf65..7c0ce2eb 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -82,7 +82,8 @@ static inline int AlldirIndex(const int theta,const int phi) void InitRotation (void) /* initialize matrices used for reference frame transformation; based on Mishchenko M.I. "Calculation of the amplitude * matrix for a nonspherical particle in a fixed orientation", Applied Optics 39(6):1026-1031. This is so-called - * zyz-notation or y-convention. + * zyz-notation or y-convention. Instead of rotating the particle (active rotation) we rotate everything else (passive). + * Then the beta_matr is the transpose of the active one. */ { double ca,sa,cb,sb,cg,sg; @@ -537,9 +538,9 @@ static void CalcFieldFree(doublecomplex ebuff[static restrict 3], // where to wr cvInit(sum); #ifndef SPARSE // prepare values of exponents, along each of the coordinates - imExp_arr(-kd*n[0],boxX,expsX); - imExp_arr(-kd*n[1],boxY,expsY); - imExp_arr(-kd*n[2],local_Nz_unif,expsZ); + imExp_arr(-kd*n[0]*rectScaleX,boxX,expsX); + imExp_arr(-kd*n[1]*rectScaleY,boxY,expsY); + imExp_arr(-kd*n[2]*rectScaleZ,local_Nz_unif,expsZ); #endif // !SPARSE /* this piece of code tries to use that usually only x position changes from dipole to dipole, saving a complex * multiplication seems to be beneficial, even considering bookkeeping overhead; it may not be as good for very @@ -563,11 +564,11 @@ static void CalcFieldFree(doublecomplex ebuff[static restrict 3], // where to wr } a=tmp*expsX[ix]; #else // sparse mode - the difference is that exponents are not precomputed - expY=imExp(-kd*n[1]*iy2); - expZ=imExp(-kd*n[2]*iz2); + expY=imExp(-kd*n[1]*iy2*rectScaleY); + expZ=imExp(-kd*n[2]*iz2*rectScaleZ); tmp=expY*expZ; } - expX=imExp(-kd*n[0]*ix); + expX=imExp(-kd*n[0]*ix*rectScaleX); a=tmp*expX; #endif // SPARSE /* the following line may incur certain overhead (from 0% to 5% depending on tests). @@ -648,8 +649,13 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr // calculate nN, ki, kt, cs, cp, and phSh if (above) { // simple reflection /* No scattering at exactly 90 degrees for non-trivial surface (to avoid randomness for this case). +<<<<<<< HEAD * See A. Small, J. Fung, and V.N. Manoharan, “Generalization of the optical theorem for light scattering from * a particle at a planar interface,” J. Opt. Soc. Am. A 30, 2519–2525 (2013) for theoretical discussion of +======= + * See A. Small, J. Fung, and V.N. Manoharan, "Generalization of the optical theorem for light scattering from + * a particle at a planar interface," J. Opt. Soc. Am. A 30, 2519-2525 (2013) for theoretical discussion of +>>>>>>> upstream/master * this fact. */ if (fabs(nF[2])ROUND_ERR) { @@ -693,9 +699,9 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr } #ifndef SPARSE // prepare values of exponents, along each of the coordinates - imExp_arr(-kd*nN[0],boxX,expsX); - imExp_arr(-kd*nN[1],boxY,expsY); - imExp_arr(-kd*nN[2],local_Nz_unif,expsZ); + imExp_arr(-kd*nN[0]*rectScaleX,boxX,expsX); + imExp_arr(-kd*nN[1]*rectScaleY,boxY,expsY); + imExp_arr(-kd*nN[2]*rectScaleZ,local_Nz_unif,expsZ); #endif // !SPARSE /* this piece of code tries to use that usually only x position changes from dipole to dipole, saving a complex * multiplication seems to be beneficial, even considering bookkeeping overhead; it may not be as good for very @@ -721,12 +727,21 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr aN=tmpN*expsX[ix]; aF=tmpF*expsX[ix]; #else // sparse mode - the difference is that exponents are not precomputed; cexp is used since argument can be complex +<<<<<<< HEAD expY=cexp(-I*kd*nN[1]*iy2); expZ=cexp(-I*kd*nN[2]*iz2); tmpN=expY*expZ; tmpF=expY*conj(expZ); } expX=cexp(-I*kd*nN[0]*ix); +======= + expY=cexp(-I*kd*nN[1]*iy2*rectScaleY); + expZ=cexp(-I*kd*nN[2]*iz2*rectScaleZ); + tmpN=expY*expZ; + tmpF=expY*conj(expZ); + } + expX=cexp(-I*kd*nN[0]*ix*rectScaleX); +>>>>>>> upstream/master aN=tmpN*expX; aF=tmpF*expX; #endif // SPARSE @@ -751,11 +766,19 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr } aN=tmpN*expsX[ix]; #else // sparse mode - the difference is that exponents are not precomputed; cexp is used since argument can be complex +<<<<<<< HEAD expY=cexp(-I*kd*nN[1]*iy2); expZ=cexp(-I*kd*nN[2]*iz2); tmpN=expY*expZ; } expX=cexp(-I*kd*nN[0]*ix); +======= + expY=cexp(-I*kd*nN[1]*iy2*rectScaleY); + expZ=cexp(-I*kd*nN[2]*iz2*rectScaleZ); + tmpN=expY*expZ; + } + expX=cexp(-I*kd*nN[0]*ix*rectScaleX); +>>>>>>> upstream/master aN=tmpN*expX; #endif // SPARSE // sum(P*exp(-ik*r.nN)) diff --git a/src/fft.c b/src/fft.c index e89ec80b..8c03af17 100644 --- a/src/fft.c +++ b/src/fft.c @@ -35,9 +35,9 @@ #ifdef CLFFT_AMD IGNORE_WARNING(-Wstrict-prototypes) // no way to change the library header -# include //external library from AMD +# include //external library STOP_IGNORE - // Defines precision of clAmdFft transforms. !!! CLFFT_DOUBLE_FAST should be tested when becomes operational + // Defines precision of clFFT transforms. !!! CLFFT_DOUBLE_FAST should be tested when becomes operational # define PRECISION_CLFFT CLFFT_DOUBLE #elif defined(CLFFT_APPLE) # include "cpp/clFFT.h" //nearly unmodified APPLE FFT header file @@ -51,7 +51,7 @@ #ifdef FFTW3 # include // types.h or cmplx.h should be defined before (to match C99 complex type) /* define level of planning for usual and Dmatrix (DM) FFT: FFTW_ESTIMATE (heuristics), FFTW_MEASURE (default), - * FTW_PATIENT, or FFTW_EXHAUSTIVE + * FFTW_PATIENT, or FFTW_EXHAUSTIVE */ # define PLAN_FFTW FFTW_MEASURE # define PLAN_FFTW_DM FFTW_ESTIMATE @@ -73,7 +73,9 @@ extern const int local_Nz_Rm; // defined and initialized in timing.c extern TIME_TYPE Timing_FFT_Init,Timing_Dm_Init; -// used in matvec.c +// used in comm.c +double * restrict BT_buffer, * restrict BT_rbuffer; // buffers for BlockTranspose +// used in matvec.c; in OpenCL mode some of those are not used at all, others - only locally doublecomplex * restrict Dmatrix; // holds FFT of the interaction matrix doublecomplex * restrict Rmatrix; // holds FFT of the reflection matrix #ifndef OPENCL @@ -84,9 +86,16 @@ doublecomplex * restrict slices_tr; // additional storage space for slices to ac doublecomplex * restrict slicesR,* restrict slicesR_tr; // same as above, but for reflected interaction #endif size_t DsizeY,DsizeZ,DsizeYZ; // size of the 'matrix' D -size_t RsizeY; // size of the 'matrix' R -// used in comm.c -double * restrict BT_buffer, * restrict BT_rbuffer; // buffers for BlockTranspose +size_t RsizeY; // size of the 'matrix' R; in OpenCL mode it is used in oclmatvec.c +// used in oclmatvec.c +#ifdef OPENCL +/* clxslices is the number of slices required in MatVec, + * so that more GPU memory is used and kernels can run over larger arrays + */ +size_t clxslices; +size_t local_gridX; // 'thickness' in x direction of a slice* +size_t slicesize; // total number of doublecomplex values per slice +#endif // LOCAL VARIABLES @@ -100,10 +109,16 @@ static size_t lz_Dm,lz_Rm; // local sizes along z for D(2) and R(2) matrices static size_t Rsize,R2sizeTot; // sizes of R and R2 matrices static int jstartR; // starting index for y static bool weird_nprocs; // whether weird number of processors is used +<<<<<<< HEAD // clFFT plans +======= + +>>>>>>> upstream/master #ifdef OPENCL +// clFFT plans # ifdef CLFFT_AMD -static clAmdFftPlanHandle clplanX,clplanY,clplanZ; +static clfftPlanHandle clplanX,clplanY,clplanZ; +static size_t clfftBufSize=0; # elif defined(CLFFT_APPLE) static clFFT_Plan clplanX,clplanY,clplanZ; # endif @@ -266,41 +281,25 @@ void TransposeYZ(const int direction) */ { #ifdef OPENCL - const size_t enqtglobalzy[3]={gridZ,gridY,3}; - const size_t enqtglobalyz[3]={gridY,gridZ,3}; - const size_t tblock[3]={16,16,1}; // this corresponds to BLOCK_DIM in oclkernels.cl - /* TODO: test in which cases is the uncached variant faster than the cached one, to make a conditional or to remove - * cltransposef/b if cltransposeof/b is allways faster than cltransposef/b - */ - /* When calling kernels the working group size can't be smaller than the data size; hence cached kernel can be used - * only for large enough problems. Alternative solution is to determine the block size during ADDA runtime and pass - * it to kernel during its compilation. But using small block size is not efficient anyway, so falling back to - * noncached kernel is logical. - */ - /* the following assumes that tblock[0]=tblock[1]. Otherwise a separate variable (instead of 'cached') is required - * for backward transpose. The latter should be computed using enqtglobalyz instead of enqtglobalzy. - */ - bool cached=(enqtglobalzy[0]>=tblock[0] && enqtglobalzy[1]>=tblock[1]); - cached&=(gridZ%16==0 && gridY%16==0); // this is required due to current limitation of cached kernel + const size_t blocksize=16; //this corresponds to BLOCK_DIM in oclkernels.cl + const size_t tblock[3]={blocksize,blocksize,1}; + size_t enqtglobalzy[3]={gridZ,gridY,3*local_gridX}; + size_t enqtglobalyz[3]={gridY,gridZ,3*local_gridX}; + + //if the grid is not dividable by blocksize, extend it. Kernel takes care of borders + size_t tgridZ = (gridZ%blocksize==0) ? gridZ : (gridZ/blocksize+1)*blocksize; + size_t tgridY = (gridY%blocksize==0) ? gridY : (gridY/blocksize+1)*blocksize; + enqtglobalzy[0]=tgridZ; + enqtglobalzy[1]=tgridY; + enqtglobalyz[0]=tgridY; + enqtglobalyz[1]=tgridZ; if (direction==FFT_FORWARD) { - if (cached) { - CL_CH_ERR(clEnqueueNDRangeKernel(command_queue,cltransposeof,3,NULL,enqtglobalzy,tblock,0,NULL,NULL)); - if (surface) + CL_CH_ERR(clEnqueueNDRangeKernel(command_queue,cltransposeof,3,NULL,enqtglobalzy,tblock,0,NULL,NULL)); + if (surface) CL_CH_ERR(clEnqueueNDRangeKernel(command_queue,cltransposeofR,3,NULL,enqtglobalzy,tblock,0,NULL,NULL)); - } - else { - CL_CH_ERR(clEnqueueNDRangeKernel(command_queue,cltransposef,2,NULL,enqtglobalzy,NULL,0,NULL,NULL)); - if (surface) - CL_CH_ERR(clEnqueueNDRangeKernel(command_queue,cltransposefR,2,NULL,enqtglobalzy,NULL,0,NULL,NULL)); - } - } - else { - if (cached) - CL_CH_ERR(clEnqueueNDRangeKernel(command_queue,cltransposeob,3,NULL,enqtglobalyz,tblock,0,NULL,NULL)); - else CL_CH_ERR(clEnqueueNDRangeKernel(command_queue,cltransposeb,2,NULL,enqtglobalyz,NULL,0,NULL,NULL)); } - CL_CH_ERR(clFinish(command_queue)); + else CL_CH_ERR(clEnqueueNDRangeKernel(command_queue,cltransposeob,3,NULL,enqtglobalyz,tblock,0,NULL,NULL)); #else size_t Xcomp,ind; @@ -323,13 +322,12 @@ void fftX(const int isign) { #ifdef OPENCL # ifdef CLFFT_AMD - CL_CH_ERR(clAmdFftEnqueueTransform(clplanX,(clAmdFftDirection)isign,1,&command_queue,0,NULL,NULL,&bufXmatrix,NULL, + CL_CH_ERR(clfftEnqueueTransform(clplanX,(clfftDirection)isign,1,&command_queue,0,NULL,NULL,&bufXmatrix,NULL, NULL)); # elif defined(CLFFT_APPLE) CL_CH_ERR(clFFT_ExecuteInterleaved(command_queue,clplanX,(int)3*local_Nz*smallY,(clFFT_Direction)isign,bufXmatrix, bufXmatrix,0,NULL,NULL)); # endif - CL_CH_ERR(clFinish(command_queue)); #elif defined(FFTW3) if (isign==FFT_FORWARD) fftw_execute(planXf); else fftw_execute(planXb); @@ -355,19 +353,18 @@ void fftY(const int isign) { #ifdef OPENCL # ifdef CLFFT_AMD - CL_CH_ERR(clAmdFftEnqueueTransform(clplanY,(clAmdFftDirection)isign,1,&command_queue,0,NULL,NULL,&bufslices_tr,NULL, + CL_CH_ERR(clfftEnqueueTransform(clplanY,(clfftDirection)isign,1,&command_queue,0,NULL,NULL,&bufslices_tr,NULL, NULL)); if (surface && isign==FFT_FORWARD) - CL_CH_ERR(clAmdFftEnqueueTransform(clplanY,(clAmdFftDirection)isign,1,&command_queue,0,NULL,NULL,&bufslicesR_tr, + CL_CH_ERR(clfftEnqueueTransform(clplanY,(clfftDirection)isign,1,&command_queue,0,NULL,NULL,&bufslicesR_tr, NULL,NULL)); # elif defined(CLFFT_APPLE) - CL_CH_ERR(clFFT_ExecuteInterleaved(command_queue,clplanY,(int)3*gridZ,(clFFT_Direction)isign,bufslices_tr, - bufslices_tr,0,NULL,NULL)); + CL_CH_ERR(clFFT_ExecuteInterleaved(command_queue,clplanY,(int)3*gridZ*local_gridX,(clFFT_Direction)isign, + bufslices_tr,bufslices_tr,0,NULL,NULL)); if (surface && isign==FFT_FORWARD) - CL_CH_ERR(clFFT_ExecuteInterleaved(command_queue,clplanY,(int)3*gridZ,(clFFT_Direction)isign,bufslicesR_tr, - bufslicesR_tr,0,NULL,NULL)); + CL_CH_ERR(clFFT_ExecuteInterleaved(command_queue,clplanY,(int)3*gridZ*local_gridX,(clFFT_Direction)isign, + bufslicesR_tr,bufslicesR_tr,0,NULL,NULL)); # endif - CL_CH_ERR(clFinish(command_queue)); #elif defined(FFTW3) if (isign==FFT_FORWARD) { fftw_execute(planYf); @@ -392,19 +389,18 @@ void fftZ(const int isign) { #ifdef OPENCL # ifdef CLFFT_AMD - CL_CH_ERR(clAmdFftEnqueueTransform(clplanZ,(clAmdFftDirection)isign,1,&command_queue,0,NULL,NULL,&bufslices,NULL, + CL_CH_ERR(clfftEnqueueTransform(clplanZ,(clfftDirection)isign,1,&command_queue,0,NULL,NULL,&bufslices,NULL, NULL)); if (surface && isign==FFT_FORWARD) // the same operation is applied to bufslicesR, but with inverse transform - CL_CH_ERR(clAmdFftEnqueueTransform(clplanZ,(clAmdFftDirection)FFT_BACKWARD,1,&command_queue,0,NULL,NULL, + CL_CH_ERR(clfftEnqueueTransform(clplanZ,(clfftDirection)FFT_BACKWARD,1,&command_queue,0,NULL,NULL, &bufslicesR,NULL,NULL)); # elif defined(CLFFT_APPLE) - CL_CH_ERR(clFFT_ExecuteInterleaved(command_queue,clplanZ,(int)3*gridY,(clFFT_Direction)isign,bufslices,bufslices,0, - NULL,NULL)); + CL_CH_ERR(clFFT_ExecuteInterleaved(command_queue,clplanZ,(int)3*gridY*local_gridX,(clFFT_Direction)isign,bufslices, + bufslices,0,NULL,NULL)); if (surface && isign==FFT_FORWARD) // the same operation is applied to bufslicesR, but with inverse transform - CL_CH_ERR(clFFT_ExecuteInterleaved(command_queue,clplanZ,(int)3*gridY,(clFFT_Direction)FFT_BACKWARD,bufslicesR, - bufslicesR,0,NULL,NULL)); + CL_CH_ERR(clFFT_ExecuteInterleaved(command_queue,clplanZ,(int)3*gridY*local_gridX,(clFFT_Direction)FFT_BACKWARD, + bufslicesR,bufslicesR,0,NULL,NULL)); # endif - CL_CH_ERR(clFinish(command_queue)); #elif defined(FFTW3) if (isign==FFT_FORWARD) { fftw_execute(planZf); @@ -542,7 +538,7 @@ int fftFit(int x,int divis) int y; if (weird_nprocs) { - if (!IS_EVEN(divis)) divis*=2; + if (IS_ODD(divis)) divis*=2; return (divis*((x+divis-1)/divis)); } else while (true) { // not very efficient but robust way @@ -623,6 +619,8 @@ static void fftInitAfterD(void) #ifdef OPENCL # ifdef CLFFT_APPLE cl_int err; // error code +# else + size_t bufsize; # endif # ifdef PRECISE_TIMING SYSTEM_TIME tvp[4]; @@ -630,33 +628,35 @@ static void fftInitAfterD(void) if (IFROOT) printf("Initializing clFFT\n"); # ifdef PRECISE_TIMING - GetTime(tvp); + GET_SYSTEM_TIME(tvp); # endif # ifdef CLFFT_AMD - CL_CH_ERR(clAmdFftSetup(NULL)); // first initialize clAmdFft + CL_CH_ERR(clfftSetup(NULL)); // first initialize clfft # ifdef DEBUGFULL cl_uint major,minor,patch; - CL_CH_ERR(clAmdFftGetVersion(&major,&minor,&patch)); - D("clAmdFft library version - %u.%u.%u",major,minor,patch); + CL_CH_ERR(clfftGetVersion(&major,&minor,&patch)); + D("clFFT library version - %u.%u.%u",major,minor,patch); # endif - /* Here and further we explicitly set all plan parameters for clAmdFft, even those that are equal to the default - * values (as recommended in clAmdFft manual) + /* Here and further we explicitly set all plan parameters for clFFT, even those that are equal to the default + * values (as recommended in clFFT manual) */ - /* Unfortunately, clAmdFft (and Apple clFFT as well) currently supports only simple regular batches of transforms + /* Unfortunately, clFFT (and Apple clFFT as well) currently supports only simple regular batches of transforms * (similar to fftw_plan_many_dft) but not fully flexible configurations, like offered by fftw_plan_guru_dft. * Basically the problem is due to lack of multi-dimensional (non-tightly packed) batches. So to make X transform as * a single plan we have have to cycle over the whole smallY instead of (possibly smaller) boxY. This incurs a small * performance hit for "non-standard" values of boxY, but should be overall faster than making an explicit loop over * smaller kernels (like is now done with Temperton FFT). */ - CL_CH_ERR(clAmdFftCreateDefaultPlan(&clplanX,context,CLFFT_1D,&gridX)); - CL_CH_ERR(clAmdFftSetPlanBatchSize(clplanX,3*local_Nz*smallY)); - CL_CH_ERR(clAmdFftSetPlanPrecision(clplanX,PRECISION_CLFFT)); - CL_CH_ERR(clAmdFftSetResultLocation(clplanX,CLFFT_INPLACE)); - CL_CH_ERR(clAmdFftSetLayout(clplanX,CLFFT_COMPLEX_INTERLEAVED,CLFFT_COMPLEX_INTERLEAVED)); - CL_CH_ERR(clAmdFftSetPlanScale(clplanX,FFT_FORWARD,1)); - CL_CH_ERR(clAmdFftSetPlanScale(clplanX,FFT_BACKWARD,1)); // override the default (1/N) scale for backward direction - CL_CH_ERR(clAmdFftBakePlan(clplanX,1,&command_queue,NULL,NULL)); + CL_CH_ERR(clfftCreateDefaultPlan(&clplanX,context,CLFFT_1D,&gridX)); + CL_CH_ERR(clfftSetPlanBatchSize(clplanX,3*local_Nz*smallY)); + CL_CH_ERR(clfftSetPlanPrecision(clplanX,PRECISION_CLFFT)); + CL_CH_ERR(clfftSetResultLocation(clplanX,CLFFT_INPLACE)); + CL_CH_ERR(clfftSetLayout(clplanX,CLFFT_COMPLEX_INTERLEAVED,CLFFT_COMPLEX_INTERLEAVED)); + CL_CH_ERR(clfftSetPlanScale(clplanX,FFT_FORWARD,1)); + CL_CH_ERR(clfftSetPlanScale(clplanX,FFT_BACKWARD,1)); // override the default (1/N) scale for backward direction + CL_CH_ERR(clfftBakePlan(clplanX,1,&command_queue,NULL,NULL)); + CL_CH_ERR(clfftGetTmpBufSize(clplanX,&bufsize)); + clfftBufSize+=bufsize; # elif defined(CLFFT_APPLE) clFFT_Dim3 xdimen; xdimen.x=(unsigned int)gridX; @@ -666,17 +666,19 @@ static void fftInitAfterD(void) CL_CH_ERR(err); # endif # ifdef PRECISE_TIMING - GetTime(tvp+1); + GET_SYSTEM_TIME(tvp+1); # endif # ifdef CLFFT_AMD - CL_CH_ERR(clAmdFftCreateDefaultPlan(&clplanY,context,CLFFT_1D,&gridY)); - CL_CH_ERR(clAmdFftSetPlanBatchSize(clplanY,3*gridZ)); - CL_CH_ERR(clAmdFftSetPlanPrecision(clplanY,PRECISION_CLFFT)); - CL_CH_ERR(clAmdFftSetResultLocation(clplanY,CLFFT_INPLACE)); - CL_CH_ERR(clAmdFftSetLayout(clplanY,CLFFT_COMPLEX_INTERLEAVED,CLFFT_COMPLEX_INTERLEAVED)); - CL_CH_ERR(clAmdFftSetPlanScale(clplanY,FFT_FORWARD,1)); - CL_CH_ERR(clAmdFftSetPlanScale(clplanY,FFT_BACKWARD,1)); // override the default (1/N) scale for backward direction - CL_CH_ERR(clAmdFftBakePlan(clplanY,1,&command_queue,NULL,NULL)); + CL_CH_ERR(clfftCreateDefaultPlan(&clplanY,context,CLFFT_1D,&gridY)); + CL_CH_ERR(clfftSetPlanBatchSize(clplanY,3*gridZ*local_gridX)); + CL_CH_ERR(clfftSetPlanPrecision(clplanY,PRECISION_CLFFT)); + CL_CH_ERR(clfftSetResultLocation(clplanY,CLFFT_INPLACE)); + CL_CH_ERR(clfftSetLayout(clplanY,CLFFT_COMPLEX_INTERLEAVED,CLFFT_COMPLEX_INTERLEAVED)); + CL_CH_ERR(clfftSetPlanScale(clplanY,FFT_FORWARD,1)); + CL_CH_ERR(clfftSetPlanScale(clplanY,FFT_BACKWARD,1)); // override the default (1/N) scale for backward direction + CL_CH_ERR(clfftBakePlan(clplanY,1,&command_queue,NULL,NULL)); + CL_CH_ERR(clfftGetTmpBufSize(clplanY,&bufsize)); + clfftBufSize+=bufsize; # elif defined(CLFFT_APPLE) clFFT_Dim3 ydimen; ydimen.x=(unsigned int)gridY; @@ -686,7 +688,7 @@ static void fftInitAfterD(void) CL_CH_ERR(err); # endif # ifdef PRECISE_TIMING - GetTime(tvp+2); + GET_SYSTEM_TIME(tvp+2); # endif # ifdef CLFFT_AMD /* Here the issue is similar to clplanX described above. However, we are using full gridY instead of boxY, which @@ -696,14 +698,28 @@ static void fftInitAfterD(void) * way to address this issue is to either create three separate cl_mem objects or to change the indexing of levels * inside the array, so that 3 components are stored together. */ - CL_CH_ERR(clAmdFftCreateDefaultPlan(&clplanZ,context,CLFFT_1D,&gridZ)); - CL_CH_ERR(clAmdFftSetPlanBatchSize(clplanZ,3*gridY)); - CL_CH_ERR(clAmdFftSetPlanPrecision(clplanZ,PRECISION_CLFFT)); - CL_CH_ERR(clAmdFftSetResultLocation(clplanZ,CLFFT_INPLACE)); - CL_CH_ERR(clAmdFftSetLayout(clplanZ,CLFFT_COMPLEX_INTERLEAVED,CLFFT_COMPLEX_INTERLEAVED)); - CL_CH_ERR(clAmdFftSetPlanScale(clplanZ,FFT_FORWARD,1)); - CL_CH_ERR(clAmdFftSetPlanScale(clplanZ,FFT_BACKWARD,1)); // override the default (1/N) scale for backward direction - CL_CH_ERR(clAmdFftBakePlan(clplanZ,1,&command_queue,NULL,NULL)); + CL_CH_ERR(clfftCreateDefaultPlan(&clplanZ,context,CLFFT_1D,&gridZ)); + /* TODO: last slices can be very slightly thinner than the previous ones, but since the batchsize is part of the + * plan, another plan would be needed to address this. However, we ignore this currently and assume that every + * slice has a thickness of local_gridX. + * This issue also applies to clplanY. + */ + CL_CH_ERR(clfftSetPlanBatchSize(clplanZ,3*gridY*local_gridX)); + CL_CH_ERR(clfftSetPlanPrecision(clplanZ,PRECISION_CLFFT)); + CL_CH_ERR(clfftSetResultLocation(clplanZ,CLFFT_INPLACE)); + CL_CH_ERR(clfftSetLayout(clplanZ,CLFFT_COMPLEX_INTERLEAVED,CLFFT_COMPLEX_INTERLEAVED)); + CL_CH_ERR(clfftSetPlanScale(clplanZ,FFT_FORWARD,1)); + CL_CH_ERR(clfftSetPlanScale(clplanZ,FFT_BACKWARD,1)); // override the default (1/N) scale for backward direction + CL_CH_ERR(clfftBakePlan(clplanZ,1,&command_queue,NULL,NULL)); + CL_CH_ERR(clfftGetTmpBufSize(clplanZ,&bufsize)); + clfftBufSize+=bufsize; + /* In most cases clfftBufSize is zero, except some weird grid sizes like 2x2x60000. Still, we rigorously account + * for this memory. However, we do not update oclMemMaxObj, since even single plan is not guaranteed to allocate a + * single object. So we assume that clFftAmd will either handle maximum object size itself or produce a meaningful + * error. + */ + oclMem+=clfftBufSize; + MAXIMIZE(oclMemPeak,oclMem); # elif defined(CLFFT_APPLE) clFFT_Dim3 zdimen; zdimen.x=(unsigned int)gridZ; @@ -713,7 +729,7 @@ static void fftInitAfterD(void) CL_CH_ERR(err); # endif # ifdef PRECISE_TIMING - GetTime(tvp+3); + GET_SYSTEM_TIME(tvp+3); // print precise timing of FFT planning if (IFROOT) PrintBoth(logfile, "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" @@ -722,7 +738,7 @@ static void fftInitAfterD(void) "X = "FFORMPT" Total = "FFORMPT"\n" "Y = "FFORMPT"\n" "Z = "FFORMPT"\n\n", - DiffSec(tvp,tvp+1),DiffSec(tvp,tvp+3),DiffSec(tvp+1,tvp+2),DiffSec(tvp+2,tvp+3)); + DiffSystemTime(tvp,tvp+1),DiffSystemTime(tvp,tvp+3),DiffSystemTime(tvp+1,tvp+2),DiffSystemTime(tvp+2,tvp+3)); # endif #elif defined(FFTW3) // this is not needed when OpenCL is used int lot; @@ -733,18 +749,18 @@ static void fftInitAfterD(void) # endif if (IFROOT) printf("Initializing FFTW3\n"); # ifdef PRECISE_TIMING - GetTime(tvp); + GET_SYSTEM_TIME(tvp); # endif lot=3*gridZ; planYf=fftw_plan_many_dft(1,&grYint,lot,slices_tr,NULL,1,gridY,slices_tr,NULL,1,gridY,FFT_FORWARD,PLAN_FFTW); if (surface) // same operation, but applied to slicesR_tr planYRf=fftw_plan_many_dft(1,&grYint,lot,slicesR_tr,NULL,1,gridY,slicesR_tr,NULL,1,gridY,FFT_FORWARD,PLAN_FFTW); # ifdef PRECISE_TIMING - GetTime(tvp+1); + GET_SYSTEM_TIME(tvp+1); # endif planYb=fftw_plan_many_dft(1,&grYint,lot,slices_tr,NULL,1,gridY,slices_tr,NULL,1,gridY,FFT_BACKWARD,PLAN_FFTW); # ifdef PRECISE_TIMING - GetTime(tvp+2); + GET_SYSTEM_TIME(tvp+2); # endif dims.n=gridZ; dims.is=dims.os=1; @@ -756,11 +772,11 @@ static void fftInitAfterD(void) // same operation but for slicesR and inverse transform (since correlation is computed instead of convolution) if (surface) planZRf=fftw_plan_guru_dft(1,&dims,2,howmany_dims,slicesR,slicesR,FFT_BACKWARD,PLAN_FFTW); # ifdef PRECISE_TIMING - GetTime(tvp+3); + GET_SYSTEM_TIME(tvp+3); # endif planZb=fftw_plan_guru_dft(1,&dims,2,howmany_dims,slices,slices,FFT_BACKWARD,PLAN_FFTW); # ifdef PRECISE_TIMING - GetTime(tvp+4); + GET_SYSTEM_TIME(tvp+4); # endif dims.n=gridX; dims.is=dims.os=1; @@ -770,11 +786,11 @@ static void fftInitAfterD(void) howmany_dims[1].is=howmany_dims[1].os=gridX; planXf=fftw_plan_guru_dft(1,&dims,2,howmany_dims,Xmatrix,Xmatrix,FFT_FORWARD,PLAN_FFTW); # ifdef PRECISE_TIMING - GetTime(tvp+5); + GET_SYSTEM_TIME(tvp+5); # endif planXb=fftw_plan_guru_dft(1,&dims,2,howmany_dims,Xmatrix,Xmatrix,FFT_BACKWARD,PLAN_FFTW); # ifdef PRECISE_TIMING - GetTime(tvp+6); + GET_SYSTEM_TIME(tvp+6); // print precise timing of FFT planning if (IFROOT) PrintBoth(logfile, "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" @@ -786,14 +802,19 @@ static void fftInitAfterD(void) "Zb = "FFORMPT"\n" "Xf = "FFORMPT"\n" "Xb = "FFORMPT"\n\n", - DiffSec(tvp,tvp+1),DiffSec(tvp,tvp+6),DiffSec(tvp+1,tvp+2),DiffSec(tvp+2,tvp+3),DiffSec(tvp+3,tvp+4), - DiffSec(tvp+4,tvp+5),DiffSec(tvp+5,tvp+6)); + DiffSystemTime(tvp,tvp+1),DiffSystemTime(tvp,tvp+6),DiffSystemTime(tvp+1,tvp+2),DiffSystemTime(tvp+2,tvp+3), + DiffSystemTime(tvp+3,tvp+4),DiffSystemTime(tvp+4,tvp+5),DiffSystemTime(tvp+5,tvp+6)); # endif - // destroy old plans +#endif +#ifdef FFTW3 + // destroy old (D,R-matrix) plans; also in OpenCL mode fftw_destroy_plan(planXf_Dm); fftw_destroy_plan(planYf_slice); fftw_destroy_plan(planZf_slice); if (surface) fftw_destroy_plan(planXf_Rm); +# ifdef OPENCL // in this case, FFTW ends here + fftw_cleanup(); +# endif #endif } @@ -881,19 +902,14 @@ static void InitRmatrix(const double invNgrid) CL_CH_ERR(clSetKernelArg(clarith3_surface,4,sizeof(size_t),&gridX)); CL_CH_ERR(clSetKernelArg(clarith3_surface,5,sizeof(size_t),&DsizeY)); CL_CH_ERR(clSetKernelArg(clarith3_surface,6,sizeof(size_t),&DsizeZ)); - CL_CH_ERR(clSetKernelArg(clarith3_surface,12,sizeof(cl_mem),&bufslicesR_tr)); - CL_CH_ERR(clSetKernelArg(clarith3_surface,13,sizeof(cl_mem),&bufRmatrix)); + CL_CH_ERR(clSetKernelArg(clarith3_surface,11,sizeof(cl_mem),&bufslicesR_tr)); + CL_CH_ERR(clSetKernelArg(clarith3_surface,12,sizeof(cl_mem),&bufRmatrix)); // for transpose forward (backward are not needed for surface) - CL_CH_ERR(clSetKernelArg(cltransposefR,0,sizeof(cl_mem),&bufslicesR)); - CL_CH_ERR(clSetKernelArg(cltransposefR,1,sizeof(cl_mem),&bufslicesR_tr)); - CL_CH_ERR(clSetKernelArg(cltransposefR,2,sizeof(size_t),&gridZ)); - CL_CH_ERR(clSetKernelArg(cltransposefR,3,sizeof(size_t),&gridY)); - // faster transpose kernel with cache CL_CH_ERR(clSetKernelArg(cltransposeofR,0,sizeof(cl_mem),&bufslicesR)); CL_CH_ERR(clSetKernelArg(cltransposeofR,1,sizeof(cl_mem),&bufslicesR_tr)); CL_CH_ERR(clSetKernelArg(cltransposeofR,2,sizeof(size_t),&gridZ)); CL_CH_ERR(clSetKernelArg(cltransposeofR,3,sizeof(size_t),&gridY)); - CL_CH_ERR(clSetKernelArg(cltransposeofR,4,17*16*3*sizeof(doublecomplex),NULL)); + CL_CH_ERR(clSetKernelArg(cltransposeofR,4,17*16*sizeof(doublecomplex),NULL)); // copy Rmatrix to OpenCL buffer, blocking to ensure completion before function end CL_CH_ERR(clEnqueueWriteBuffer(command_queue,bufRmatrix,CL_TRUE,0,Rsize*sizeof(*Rmatrix),Rmatrix,0,NULL,NULL)); Free_cVector(Rmatrix); @@ -919,12 +935,13 @@ void InitDmatrix(void) // precise timing of the Dmatrix computation SYSTEM_TIME tvp[15]; SYSTEM_TIME Timing_fftX,Timing_fftY,Timing_fftZ,Timing_Gcalc,Timing_ar1,Timing_ar2,Timing_ar3,Timing_BT,Timing_TYZ, - Timing_beg; + Timing_beg,Timing_InitMV; double t_fftX,t_fftY,t_fftZ,t_ar1,t_ar2,t_ar3,t_TYZ,t_beg,t_Gcalc,t_Arithm,t_FFT,t_BT,t_InitMV,t_Rm,t_Tot; // This should be the first occurrence of PRECISE_TIMING in the program SetTimerFreq(); + t_Rm=0; // redundant initialization to remove warnings InitTime(&Timing_fftX); InitTime(&Timing_fftY); InitTime(&Timing_fftZ); @@ -933,7 +950,8 @@ void InitDmatrix(void) InitTime(&Timing_ar3); InitTime(&Timing_BT); InitTime(&Timing_TYZ); - GetTime(tvp); + InitTime(&Timing_InitMV); + GET_SYSTEM_TIME(tvp); #endif start=GET_TIME(); @@ -963,21 +981,47 @@ void InitDmatrix(void) Dsize=MultOverflow(NDCOMP*local_Nx,DsizeYZ,ONE_POS_FUNC); D2sizeTot=nnn*local_Nz*D2sizeY*gridX; // this should be approximately equal to Dsize/NDCOMP if (IFROOT) fprintf(logfile,"The FFT grid is: %zux%zux%zu\n",gridX,gridY,gridZ); + + // part of the code for InitRmatrix is here to be compatible with prognosis and FFT init + if (surface) { + /* We keep option to turn off reduced_FFT for Rmatrix (at least for tests). However, its usefulness for some + * weird Green's tensors (non-symmetric) is limited, because certain symmetry along the z-axis is still assumed + * - that is R({i1,j1,k1},{i2,j2,k2})=R({i1,j1,k2},{i2,j2,k1}). Without this limitation the whole FFT part will + * be broken (or need significant revision). + * + * Moreover the savings by using reduced_FFT is only a factor of two for Rmatrix (in contrast to 4 for Dmatrix) + */ + if (reduced_FFT) { + R2sizeY=gridY/2; + RsizeY=gridY/2+1; + jstartR=0; + } + else { + R2sizeY=RsizeY=gridY; + jstartR=1-boxY; + } + lz_Rm=2*local_Nz; + // potentially this may cause unnecessary error during prognosis, but makes code cleaner + Rsize=MultOverflow(NDCOMP*local_Nx,RsizeY*gridZ,ONE_POS_FUNC); + R2sizeTot=lz_Rm*R2sizeY*gridX; // this should be approximately equal to Rsize/NDCOMP + } #ifdef OPENCL // perform setting up of buffers and kernels + /* The order of allocation is such that to have all bufslices* at the end to spent whatever memory is still + * available on the GPU on 'thickness' of 3D slices. This enables to have a 3D FFT and longer kernel runs but less + * number of kernel calls. + */ // create all Buffers needed on Device in MatVec; When prognosis, the following code just counts required memory CREATE_CL_BUFFER(bufXmatrix,CL_MEM_READ_WRITE,local_Nsmall*3*sizeof(doublecomplex),NULL); +# ifdef OCL_BLAS + if (IterMethod==IT_BICG_CS) { // currently, used only in one iterative solver + // Most clBLAS functions require scratch buffer of size N, but Dznrm2 - 2N + CREATE_CL_BUFFER(buftmp,CL_MEM_READ_WRITE,local_nRows*2*sizeof(doublecomplex),NULL); + CREATE_CL_BUFFER(bufxvec,CL_MEM_READ_WRITE,local_nRows*sizeof(doublecomplex),NULL); + CREATE_CL_BUFFER(bufrvec,CL_MEM_READ_WRITE,local_nRows*sizeof(doublecomplex),NULL); + } +# endif CREATE_CL_BUFFER(bufargvec,CL_MEM_READ_WRITE,local_nRows*sizeof(doublecomplex),NULL); CREATE_CL_BUFFER(bufresultvec,CL_MEM_READ_WRITE,local_nRows*sizeof(doublecomplex),NULL); - CREATE_CL_BUFFER(bufslices,CL_MEM_READ_WRITE,gridYZ*3*sizeof(doublecomplex),NULL); - CREATE_CL_BUFFER(bufslices_tr,CL_MEM_READ_WRITE,gridYZ*3*sizeof(doublecomplex),NULL); - /* The following are constant device buffers which are initialized with host data. But bufDmatrix is initialized in - * the end of this function (to be compatible with prognosis). And bufcc_sqrt is initialized in InitCC, since it may - * change for every run of the iterative solver. - */ - CREATE_CL_BUFFER(bufcc_sqrt,CL_MEM_READ_ONLY,sizeof(cc_sqrt),NULL); - CREATE_CL_BUFFER(bufDmatrix,CL_MEM_READ_ONLY,Dsize*sizeof(*Dmatrix),NULL); - CREATE_CL_BUFFER(bufmaterial,CL_MEM_READ_ONLY | CL_MEM_COPY_HOST_PTR,local_nvoid_Ndip*sizeof(*material),material); - CREATE_CL_BUFFER(bufposition,CL_MEM_READ_ONLY | CL_MEM_COPY_HOST_PTR,local_nRows*sizeof(*position),position); if (ipr_required) { // for inner product (only if it will be used afterwards) memory+=local_nvoid_Ndip*sizeof(double); CREATE_CL_BUFFER(bufinproduct,CL_MEM_READ_WRITE,local_nvoid_Ndip*sizeof(double),NULL); @@ -987,6 +1031,79 @@ void InitDmatrix(void) CL_CH_ERR(clSetKernelArg(clinprod,1,sizeof(cl_mem),&bufresultvec)); } } + /* The following are constant device buffers which are initialized with host data. They are all created here (to be + * compatible with prognosis), but some are initialized (filled with data) later. + */ + CREATE_CL_BUFFER(bufcc_sqrt,CL_MEM_READ_ONLY,sizeof(cc_sqrt),NULL); + CREATE_CL_BUFFER(bufDmatrix,CL_MEM_READ_ONLY,Dsize*sizeof(*Dmatrix),NULL); + if (surface) CREATE_CL_BUFFER(bufRmatrix,CL_MEM_READ_ONLY,Rsize*sizeof(*Rmatrix),NULL); + CREATE_CL_BUFFER(bufmaterial,CL_MEM_READ_ONLY | CL_MEM_COPY_HOST_PTR,local_nvoid_Ndip*sizeof(*material),material); + CREATE_CL_BUFFER(bufposition,CL_MEM_READ_ONLY | CL_MEM_COPY_HOST_PTR,local_nRows*sizeof(*position),position); + + /* In the following bufslices* are allocated, based on available GPU memory. + * The estimation doesn't account for memory, which may be allocated further in fftInitBeforeD(), but it is zero in + * most cases. There are also all kind of other possible problems (e.g. with Nvidia GPUs, which gives access to the + * whole GPU memory), when occupying most of the GPU memory results in failures ("Out of resources") either now or + * during further iterations. There is little we can do with these problems, apart from using '-opt mem'). + */ + const size_t memReserve = 100*MBYTE; // memory reserved for all other GPU needs (including desktop,etc.) + if (save_memory) { // fall back to one-layer-at-a-time implementation + local_gridX=1; + clxslices=gridX; + D("Using 1-layer x-slices (memory optimization)"); + } + else if (prognosis) { // maximum memory, should not necessarily fit in the current GPU + local_gridX=gridX; + clxslices=1; + D("Using the largest x-slices (prognosis mode)"); + } + else if (oclMemDev32) local_gridX=32; + if (gridX%local_gridX==0) clxslices=gridX/local_gridX; // automatic uniform division + else { + clxslices=(gridX/local_gridX)+1; + local_gridX=DIV_CEILING(gridX,clxslices); // adjust local_gridX to be closer to uniform division + // if gridX<=32; the above code will set local_gridX=gridX + } + + D("Already occupied OpenCL memory: "FFORMM" MB,\n" + " available for x-slices: "FFORMM" MB (excluding "FFORMM" MB reserve),\n" + " required for the largest x-slices: "FFORMM" MB", + oclMem/MBYTE,memAvail/MBYTE,memReserve/MBYTE,(memLayer/MBYTE)*gridX*slbufnum); + if (local_gridX==gridX) { // braces {} are to remove warnings + D("Using the largest x-slices (sufficient memory)"); + } + else { + D("gridX (%zu) is split into %zu slices of %zu layers each (low memory)",gridX,clxslices,local_gridX); + } + } + slicesize=local_gridX*gridYZ*3; + /* TODO: Here it is possible to recover from error in memory allocation by catching this exception, decreasing the + * local_gridX, and trying again. However, consistency of memory sizes is not well anyway. Even if we succeed to + * allocate memory, some artifacts may further appear, e.g. from desktop activity. + */ + CREATE_CL_BUFFER(bufslices,CL_MEM_READ_WRITE,slicesize*sizeof(doublecomplex),NULL); + CREATE_CL_BUFFER(bufslices_tr,CL_MEM_READ_WRITE,slicesize*sizeof(doublecomplex),NULL); + if (surface) { + CREATE_CL_BUFFER(bufslicesR,CL_MEM_READ_WRITE,slicesize*sizeof(doublecomplex),NULL); + CREATE_CL_BUFFER(bufslicesR_tr,CL_MEM_READ_WRITE,slicesize*sizeof(doublecomplex),NULL); + } + if (!prognosis) { // Setting kernel arguments which are always the same // for arith1 CL_CH_ERR(clSetKernelArg(clarith1,0,sizeof(cl_mem),&bufmaterial)); @@ -1032,60 +1149,22 @@ void InitDmatrix(void) CL_CH_ERR(clSetKernelArg(clarith5,7,sizeof(size_t),&gridX)); CL_CH_ERR(clSetKernelArg(clarith5,8,sizeof(cl_mem),&bufresultvec)); // transpose kernels, first for transpose forward - CL_CH_ERR(clSetKernelArg(cltransposef,0,sizeof(cl_mem),&bufslices)); - CL_CH_ERR(clSetKernelArg(cltransposef,1,sizeof(cl_mem),&bufslices_tr)); - CL_CH_ERR(clSetKernelArg(cltransposef,2,sizeof(size_t),&gridZ)); - CL_CH_ERR(clSetKernelArg(cltransposef,3,sizeof(size_t),&gridY)); - // for transpose backward - CL_CH_ERR(clSetKernelArg(cltransposeb,0,sizeof(cl_mem),&bufslices_tr)); - CL_CH_ERR(clSetKernelArg(cltransposeb,1,sizeof(cl_mem),&bufslices)); - CL_CH_ERR(clSetKernelArg(cltransposeb,2,sizeof(size_t),&gridY)); - CL_CH_ERR(clSetKernelArg(cltransposeb,3,sizeof(size_t),&gridZ)); - // faster transpose kernel with cache; (maybe not always faster so keep the old kernel for special conditions) CL_CH_ERR(clSetKernelArg(cltransposeof,0,sizeof(cl_mem),&bufslices)); CL_CH_ERR(clSetKernelArg(cltransposeof,1,sizeof(cl_mem),&bufslices_tr)); CL_CH_ERR(clSetKernelArg(cltransposeof,2,sizeof(size_t),&gridZ)); CL_CH_ERR(clSetKernelArg(cltransposeof,3,sizeof(size_t),&gridY)); - /* setting up local cache size as 17*16*3 elements; note: a block is only 16*16, but 1*16 stride is needed to + /* setting up local cache size as 17*16 elements; note: a block is only 16*16, but 1*16 stride is needed to * avoid bank conflicts */ - CL_CH_ERR(clSetKernelArg(cltransposeof,4,17*16*3*sizeof(doublecomplex),NULL)); - + CL_CH_ERR(clSetKernelArg(cltransposeof,4,17*16*sizeof(doublecomplex),NULL)); + // transpose backward CL_CH_ERR(clSetKernelArg(cltransposeob,0,sizeof(cl_mem),&bufslices_tr)); CL_CH_ERR(clSetKernelArg(cltransposeob,1,sizeof(cl_mem),&bufslices)); CL_CH_ERR(clSetKernelArg(cltransposeob,2,sizeof(size_t),&gridY)); CL_CH_ERR(clSetKernelArg(cltransposeob,3,sizeof(size_t),&gridZ)); - CL_CH_ERR(clSetKernelArg(cltransposeob,4,17*16*3*sizeof(doublecomplex),NULL)); + CL_CH_ERR(clSetKernelArg(cltransposeob,4,17*16*sizeof(doublecomplex),NULL)); } #endif - // part of the code for InitRmatrix is here to be compatible with prognosis and FFT init - if (surface) { - /* We keep option to turn off reduced_FFT for Rmatrix (at least for tests). However, its usefulness for some - * weird Green's tensors (non-symmetric) is limited, because certain symmetry along the z-axis is still assumed - * - that is R({i1,j1,k1},{i2,j2,k2})=R({i1,j1,k2},{i2,j2,k1}). Without this limitation the whole FFT part will - * be broken (or need significant revision). - * - * Moreover the savings by using reduced_FFT is only a factor of two for Rmatrix (in contrast to 4 for Dmatrix) - */ - if (reduced_FFT) { - R2sizeY=gridY/2; - RsizeY=gridY/2+1; - jstartR=0; - } - else { - R2sizeY=RsizeY=gridY; - jstartR=1-boxY; - } - lz_Rm=2*local_Nz; - // potentially this may cause unnecessary error during prognosis, but makes code cleaner - Rsize=MultOverflow(NDCOMP*local_Nx,RsizeY*gridZ,ONE_POS_FUNC); - R2sizeTot=lz_Rm*R2sizeY*gridX; // this should be approximately equal to Rsize/NDCOMP -#ifdef OPENCL // perform setting up of buffers (kernel arguments are set in InitRmatrix) - CREATE_CL_BUFFER(bufRmatrix,CL_MEM_READ_ONLY,Rsize*sizeof(*Rmatrix),NULL); - CREATE_CL_BUFFER(bufslicesR,CL_MEM_READ_WRITE,gridYZ*3*sizeof(doublecomplex),NULL); - CREATE_CL_BUFFER(bufslicesR_tr,CL_MEM_READ_WRITE,gridYZ*3*sizeof(doublecomplex),NULL); -#endif - } // memory estimation and exit for prognosis MAXIMIZE(memPeak,memory); /* objects which are always allocated (at least temporarily): Dmatrix,D2matrix,slice,slice_tr @@ -1135,7 +1214,7 @@ void InitDmatrix(void) D("Initialize FFT (1st part)"); fftInitBeforeD(); #ifdef PRECISE_TIMING - GetTime(tvp+1); + GET_SYSTEM_TIME(tvp+1); Elapsed(tvp,tvp+1,&Timing_beg); // it includes a lot of OpenCL stuff #endif if (IFROOT) printf("Calculating Green's function (Dmatrix)\n"); @@ -1163,32 +1242,33 @@ void InitDmatrix(void) } // end of i,j,k loop if (IFROOT) printf("Fourier transform of Dmatrix"); #ifdef PRECISE_TIMING - GetTime(tvp+2); - Elapsed(tvp+1,tvp+2,&Timing_Gcalc); + GET_SYSTEM_TIME(tvp+11); // same as the last time-stamp in the following loop + Elapsed(tvp+1,tvp+11,&Timing_Gcalc); #endif for(Dcomp=0;Dcomp #ifdef CLFFT_AMD - IGNORE_WARNING(-Wstrict-prototypes) // no way to change the library header -# include // for version information - STOP_IGNORE +/* One can also include clFFT.h (the only recommended public header), which can be redundant, but more portable. + * However, version macros are not documented anyway (in the manual), so there seem to be no perfectly portable way to + * obtain them. + */ +# include +#endif + +#ifdef OCL_BLAS +/* In contrast to clFFT, here including main header (clBLAS.h) is not an option, since it doesn't include the + * following header. + */ +# include #endif -#ifndef NO_SVNREV -# include "svnrev.h" // for SVNREV, this file is automatically created during compilation +#ifndef NO_GITHASH +# include "githash.h" // for GITHASH, this file is automatically created during compilation #endif // definitions for file locking @@ -103,12 +112,12 @@ bool calc_mat_force; // Calculate the scattering force by matrix-evaluation bool calc_EELS; // Calculate electron energy loss probability bool store_force; // Write radiation pressure per dipole to file bool store_ampl; // Write amplitude matrix to file -int phi_int_type; // type of phi integration (each bit determines whether to calculate with different multipliers) +int phi_int_type; // type of phi integration (each bit determines whether to calculate with different multipliers) // used in calculator.c -bool avg_inc_pol; // whether to average CC over incident polarization -double polNlocRp; // Gaussian width for non-local polarizability -const char *alldir_parms; // name of file with alldir parameters -const char *scat_grid_parms; // name of file with parameters of scattering grid +bool avg_inc_pol; // whether to average CC over incident polarization +double polNlocRp; // Gaussian width for non-local polarizability +const char *alldir_parms; // name of file with alldir parameters +const char *scat_grid_parms; // name of file with parameters of scattering grid // used in crosssec.c double incPolX_0[3],incPolY_0[3]; // initial incident polarizations (in lab RF) enum scat ScatRelation; // type of formulae for scattering quantities @@ -166,12 +175,12 @@ static int Nmat_given; // number of refractive indices given in the com static enum sym sym_type; // how to treat particle symmetries /* The following '..._used' flags are, in principle, redundant, since the structure 'options' contains the same flags. * However, the latter can't be easily addressed by the option name (a search over the whole options is required). + * When thinking about adding a new one, first consider using UNDEF machinery instead */ static bool prop_used; // whether '-prop ...' was used in the command line static bool orient_used; // whether '-orient ...' was used in the command line static bool yz_used; // whether '-yz ...' was used in the command line static bool scat_plane_used; // whether '-scat_plane ...' was used in the command line -static bool int_surf_used; // whether '-int_surf ...' was used in the command line /* TO ADD NEW COMMAND LINE OPTION * If you need new variables or flags to implement effect of the new command line option, define them here. If a @@ -362,6 +371,7 @@ PARSE_FUNC(pol); PARSE_FUNC(prognosis); PARSE_FUNC(prop); PARSE_FUNC(recalc_resid); +PARSE_FUNC(rect_dip); #ifndef SPARSE PARSE_FUNC(save_geom); #endif @@ -417,7 +427,7 @@ static struct opt_struct options[]={ {PAR(Csca),"","Calculate scattering cross section (by integrating the scattered field)",0,NULL}, {PAR(dir),"","Sets directory for output files.\n" "Default: constructed automatically",1,NULL}, - {PAR(dpl),"","Sets parameter 'dipoles per lambda', float.\n" + {PAR(dpl),"","Sets parameter 'dipoles per lambda' (along the x-axis), float.\n" "Default: 10|m|, where |m| is the maximum of all given refractive indices.",1,NULL}, {PAR(eps),"","Specifies the stopping criterion for the iterative solver by setting the relative norm of the " "residual 'epsilon' to reach. is an exponent of base 10 (float), i.e. epsilon=10^(-).\n" @@ -438,7 +448,7 @@ static struct opt_struct options[]={ "given by the last optional argument. Algorithm may fail for volume fractions > 30-50%.\n" "Default : 1",UNDEF,NULL}, #endif // !SPARSE - {PAR(grid)," [ ]","Sets dimensions of the computation grid. Arguments should be even integers. In most " + {PAR(grid)," [ ]","Sets dimensions of the computation grid (any positive integers). In most " "cases and can be omitted (they are automatically determined by based on the proportions of the " "scatterer). This command line option is not relevant when particle geometry is read from a file ('-shape " "read'). If '-jagged' option is used the grid dimension is effectively multiplied by the specified number.\n" @@ -467,9 +477,10 @@ static struct opt_struct options[]={ "Sets prescription to calculate the interaction term.\n" "'fcd' - Filtered Coupled Dipoles - requires dpl to be larger than 2.\n" "'fcd_st' - static (long-wavelength limit) version of FCD.\n" - "'igt' - Integration of Green's Tensor. Its parameters are: - maximum distance (in dipole sizes), for " - "which integration is used, (default: infinity); - minus decimal logarithm of relative error of the " - "integration, i.e. epsilon=10^(-) (default: same as argument of '-eps' command line option).\n" + "'igt' - Integration of Green's Tensor. Its parameters are: - maximum distance (in largest dipole " + "dimensions), for which integration is used, (default: infinity); - minus decimal logarithm of relative " + "error of the integration, i.e. epsilon=10^(-) (default: the same as the argument (or default value) of " + "'-eps' command line option).\n" #ifdef NO_FORTRAN "!!! 'igt' relies on Fortran sources that were disabled at compile time.\n" #endif @@ -564,7 +575,7 @@ static struct opt_struct options[]={ "'nloc_av' - same as 'nloc' but based on averaging of Gh over the dipole volume.\n" "'rrc' - Radiative Reaction Correction (added to CM).\n" "'so' - under development and incompatible with '-anisotr'.\n" - "Default: ldr (without averaging).",UNDEF,NULL}, + "Default: ldr (without averaging) or cldr (for -rect_dip).",UNDEF,NULL}, /* TO ADD NEW POLARIZABILITY FORMULATION * Modify string constants after 'PAR(pol)': add new argument (possibly with additional sub-arguments) to list * {...} and its description to the next string. @@ -575,6 +586,9 @@ static struct opt_struct options[]={ "vector) is performed automatically. For point-dipole incident beam this determines its direction.\n" "Default: 0 0 1",3,NULL}, {PAR(recalc_resid),"","Recalculate residual at the end of iterative solver.",0,NULL}, + {PAR(rect_dip)," ","Use rectangular-cuboid dipoles. Three arguments are the relative dipole sizes along " + "the corresponding axes. Absolute scale is not relevant, i.e. '1 2 2' is equivalent to '0.5 1 1'.\n" + "Default: 1 1 1",3,NULL}, #ifndef SPARSE {PAR(save_geom),"[]","Save dipole configuration to a file (a path relative to the output " "directory). Can be used with '-prognosis'.\n" @@ -1073,7 +1087,7 @@ PARSE_FUNC(grid) ScanIntError(argv[2],&boxY); TestRange_i(boxY,"gridY",1,BOX_MAX); ScanIntError(argv[3],&boxZ); - TestRange_i(boxY,"gridY",1,BOX_MAX); + TestRange_i(boxZ,"gridZ",1,BOX_MAX); } } PARSE_FUNC(h) @@ -1214,7 +1228,6 @@ PARSE_FUNC(int_surf) if (strcmp(argv[1],"img")==0) ReflRelation=GR_IMG; else if (strcmp(argv[1],"som")==0) ReflRelation=GR_SOM; else NotSupported("Interaction term prescription",argv[1]); - int_surf_used=true; /* TO ADD NEW REFLECTION FORMULATION * add the line to else-if sequence above in the alphabetical order, analogous to the ones already present. The * variable parts of the line are its name used in command line and its descriptor, defined in const.h. @@ -1252,7 +1265,7 @@ PARSE_FUNC(m) int i; double mre,mim; - if (!IS_EVEN(Narg) || Narg==0) NargError(Narg,"even"); + if (IS_ODD(Narg) || Narg==0) NargError(Narg,"even"); Nmat=Nmat_given=Narg/2; if (Nmat>MAX_NMAT) PrintErrorHelp("Too many materials (%d), maximum %d are supported. You may increase parameter " "MAX_NMAT in const.h and recompile.",Nmat,MAX_NMAT); @@ -1380,6 +1393,17 @@ PARSE_FUNC(recalc_resid) { recalc_resid=true; } +PARSE_FUNC(rect_dip) +{ + ScanDoubleError(argv[1],&rectScaleX); + ScanDoubleError(argv[2],&rectScaleY); + ScanDoubleError(argv[3],&rectScaleZ); + TestPositive(rectScaleX,"x-scale of rectangular dipole"); + TestPositive(rectScaleY,"y-scale of rectangular dipole"); + TestPositive(rectScaleZ,"z-scale of rectangular dipole"); + rectDip=true; + if (rectScaleX!=rectScaleY) symR=false; +} #ifndef SPARSE PARSE_FUNC(save_geom) { @@ -1534,7 +1558,11 @@ PARSE_FUNC(test) } PARSE_FUNC(V) { +<<<<<<< HEAD char copyright[]="\n\nCopyright (C) 2006-2014 ADDA contributors\n" +======= + char copyright[]="\n\nCopyright (C) 2006-2020 ADDA contributors\n" +>>>>>>> upstream/master "This program is free software; you can redistribute it and/or modify it under the terms of the GNU General " "Public License as published by the Free Software Foundation; either version 3 of the License, or (at your " "option) any later version.\n\n" @@ -1596,8 +1624,8 @@ PARSE_FUNC(V) # define COMPILER "unknown" #endif // print version, MPI standard, type and compiler information, bit-mode -#ifdef SVNREV // revision number is printed if available, but only here - printf("ADDA v."ADDA_VERSION" (r"SVNREV")\n"); +#ifdef GITHASH // git hash is printed if available, but only here + printf("ADDA v."ADDA_VERSION" ("GITHASH")\n"); #else printf("ADDA v."ADDA_VERSION"\n"); #endif @@ -1613,11 +1641,15 @@ PARSE_FUNC(V) # endif printf("GPU-accelerated version conforming to OpenCL standard "OCL_VERSION"\n"); # ifdef CLFFT_AMD - printf("Linked to clAmdFft version %d.%d.%d\n",clAmdFftVersionMajor,clAmdFftVersionMinor,clAmdFftVersionPatch); + printf("Linked to clFFT version %d.%d.%d\n",clfftVersionMajor,clfftVersionMinor,clfftVersionPatch); +# endif +# ifdef OCL_BLAS + printf("Linked to clBLAS version %d.%d.%d\n",clblasVersionMajor,clblasVersionMinor, + clblasVersionPatch); # endif #elif defined(ADDA_MPI) // Version of MPI standard is specified - printf("Parallel version conforming to MPI standard %d.%d\n",MPI_VERSION,MPI_SUBVERSION); + printf("Parallel version conforming to MPI standard %d.%d\n",RUN_MPI_VER_REQ,RUN_MPI_SUBVER_REQ); # ifdef MPICH2 printf("Linked to MPICH2 version "MPICH2_VERSION"\n"); # elif defined(OPEN_MPI) @@ -1630,7 +1662,7 @@ PARSE_FUNC(V) # ifndef SUPPORT_MPI_COMPLEX D("No support for complex MPI datatypes (emulated)"); # else -# ifndef SUPPORT_MPI_COMPLEX +# ifndef SUPPORT_MPI_COMPLEX_REDUCE D("Complex MPI datatypes are supported, but their use in reduce operations is not supported (emulated)"); # endif # endif @@ -1651,7 +1683,7 @@ PARSE_FUNC(V) #elif defined(__MINGW32_VERSION) printf(" using MinGW-32 environment version %g\n",__MINGW32_VERSION); #endif - // extra build flags + // extra build flags - can it be shortened by some clever defines? const char build_opts[]= #ifdef DEBUGFULL "DEBUGFULL, " @@ -1689,6 +1721,12 @@ PARSE_FUNC(V) #endif #ifdef USE_SSE3 "USE_SSE3, " +#endif +#ifdef OCL_BLAS + "OCL_BLAS, " +#endif +#ifdef NO_GITHASH + "NO_GITHASH, " #endif ""; printf("Extra build options: "); @@ -1823,6 +1861,7 @@ static void UpdateSymVec(const double a[static 3]) void InitVariables(void) // some defaults are specified also in const.h { + rectDip=false; prop_used=false; orient_used=false; directory=""; @@ -1843,7 +1882,7 @@ void InitVariables(void) shapename="sphere"; store_int_field=false; store_dip_pol=false; - PolRelation=POL_LDR; + PolRelation=UNDEF; avg_inc_pol=false; ScatRelation=SQ_DRAINE; IntRelation=G_POINT_DIP; @@ -1899,10 +1938,15 @@ void InitVariables(void) recalc_resid=false; surface=false; msubInf=false; - int_surf_used=false; + ReflRelation=UNDEF; // sometimes the following two are left uninitialized beam_fnameX=NULL; infi_fnameX=NULL; + rectScaleX=1.0; + rectScaleY=1.0; + rectScaleZ=1.0; + maxRectScale=1; + #ifdef OPENCL gpuInd=0; #endif @@ -1975,6 +2019,7 @@ void VariablesInterconnect(void) prop_0[2]=1; } // parameter interconnections +<<<<<<< HEAD /* very unlikely that calc_Cabs will ever be false, but strictly speaking dCabs should be calculated before Cext, * when SQ_FINDIP is used */ @@ -1984,6 +2029,8 @@ void VariablesInterconnect(void) } if (ScatRelation==SQ_FINDIP && calc_Cext) calc_Cabs=true; if (IntRelation==G_SO) reduced_FFT=false; +======= +>>>>>>> upstream/master if (IntRelation==G_SO) { reduced_FFT=false; // this limitation is due to assumption of reciprocity in DecayCross() @@ -2001,6 +2048,8 @@ void VariablesInterconnect(void) } // if not initialized before, IGT precision is set to that of the iterative solver if (igt_eps==UNDEF) igt_eps=iter_eps; + // default polarizability formulation depends on rect_dip + if (PolRelation==(enum pol)UNDEF) PolRelation = rectDip ? POL_CLDR : POL_LDR; // parameter incompatibilities if (scat_plane && yzplane) PrintError("Currently '-scat_plane' and '-yz' cannot be used together."); if (orient_avg) { @@ -2038,6 +2087,20 @@ void VariablesInterconnect(void) scat_plane=false; scat_grid=false; } + if (rectDip) { + maxRectScale=MAX(rectScaleX,rectScaleY); + MAXIMIZE(maxRectScale,rectScaleZ); + if (PolRelation!=POL_CLDR && PolRelation!=POL_CM && PolRelation!=POL_IGT_SO) + PrintError("The specified polarizability formulation is designed only for cubical dipoles. Currently, only " + "the following formulations can be used with rectangular dipoles: cm, cldr, and igt_so"); + else if (PolRelation!=POL_IGT_SO && IntRelation==G_IGT) LogWarning(EC_WARN,ONE_POS,"Using IGT interaction with " + "point-dipole polarizability formulations will produce wrong results for rectangular dipoles. In most " + "cases you should use '-rect_dip ... -int igt ... -pol igt_so'"); + if (anisotropy) PrintError("Currently '-anisotr' and '-rect_dip' can not be used together"); + if (sh_granul) PrintError("Currently '-granul' and '-rect_dip' can not be used together"); + if (IntRelation!=G_POINT_DIP && IntRelation!=G_IGT) PrintError("The specified interaction formulation is " + "designed only for cubical dipoles. Currently, only 'poi' and 'igt' can be used with rectangular dipoles"); + } if (anisotropy) { if (PolRelation==POL_CLDR) PrintError("'-anisotr' is incompatible with '-pol cldr'"); if (PolRelation==POL_SO) PrintError("'-anisotr' is incompatible with '-pol so'"); @@ -2066,12 +2129,15 @@ void VariablesInterconnect(void) if (orient_used) PrintError("Currently '-orient' and '-surf' can not be used together"); if (calc_mat_force) PrintError("Currently calculation of radiation forces is incompatible with '-surf'"); if (InitField==IF_WKB) PrintError("'-init_field wkb' and '-surf' can not be used together"); - if (!int_surf_used) ReflRelation = msubInf ? GR_IMG : GR_SOM; + if (ReflRelation==(enum refl)UNDEF) ReflRelation = msubInf ? GR_IMG : GR_SOM; else if (msubInf && ReflRelation!=GR_IMG) PrintError("For perfectly reflecting surface interaction is always " "computed through an image dipole. So this case is incompatible with other options to '-int_surf ...'"); /* TO ADD NEW REFLECTION FORMULATION * Take a look at the above logic, and revise if the new formulation is not fully consistent with it */ + if (rectDip && ReflRelation==GR_SOM && rectScaleX!=rectScaleY) PrintError("Currently calculation of " + "Sommerfeld integrals (default for the surface mode) requires dipoles to have the same dimensions along " + "the x- and y-axes (but not z)"); } InteractionRealArgs=(beamtype==B_DIPOLE); // other cases may be added here in the future (e.g. nearfields) #ifdef SPARSE @@ -2143,6 +2209,9 @@ void VariablesInterconnect(void) * add the new iterative solver to the above line, if it requires inner product calculation during matrix-vector * multiplication (i.e. calls MatVec function with non-NULL third argument) */ +#ifndef NO_IMEXP_TABLE + imExpTableInit(); +#endif /* TO ADD NEW COMMAND LINE OPTION * If a new command line option may potentially conflict or interact with other options, add here code to implement @@ -2274,7 +2343,7 @@ void PrintInfo(void) if (IFROOT) { // print basic parameters printf("box dimensions: %ix%ix%i\n",boxX,boxY,boxZ); - printf("lambda: "GFORM" Dipoles/lambda: "GFORMDEF"\n",lambda,dpl); + printf("lambda: "GFORM" Dipoles/lambda: "GFORMDEF"%s\n",lambda,dpl,rectDip ? " (along the x-axis)" : ""); printf("Required relative residual norm: "GFORMDEF"\n",iter_eps); printf("Total number of occupied dipoles: %zu\n",nvoid_Ndip); // log basic parameters @@ -2286,6 +2355,8 @@ void PrintInfo(void) " volume fraction: specified - "GFORMDEF", actual - "GFORMDEF"\n",gr_mat+1,gr_N,gr_d,gr_vf,gr_vf_real); #endif // SPARSE fprintf(logfile,"box dimensions: %ix%ix%i\n",boxX,boxY,boxZ); + if(rectDip) PrintBoth(logfile,"Using rectangular dipoles with proportions %g:%g:%g (x:y:z)\n", + rectScaleX,rectScaleY,rectScaleZ); if (anisotropy) { fprintf(logfile,"refractive index (diagonal elements of the tensor):\n"); if (Nmat==1) fprintf(logfile," "CFORM3V"\n",REIM3V(ref_index)); @@ -2309,10 +2380,10 @@ void PrintInfo(void) } if (surface) { if (msubInf) fprintf(logfile,"Particle is placed near the perfectly reflecting substrate\n"); - else fprintf(logfile,"Particle is placed near the substrate with refractive index "CFORM",\n",REIM(msub)); + else fprintf(logfile,"Particle is placed near the substrate with refractive index "CFORM"\n",REIM(msub)); fprintf(logfile," height of the particle center: "GFORMDEF"\n",hsub); } - fprintf(logfile,"Dipoles/lambda: "GFORMDEF"\n",dpl); + fprintf(logfile,"Dipoles/lambda: "GFORMDEF"%s\n",dpl,rectDip ? " (along the x-axis)" : ""); if (volcor_used) fprintf(logfile,"\t(Volume correction used)\n"); fprintf(logfile,"Required relative residual norm: "GFORMDEF"\n",iter_eps); fprintf(logfile,"Total number of occupied dipoles: %zu\n",nvoid_Ndip); @@ -2411,7 +2482,8 @@ void PrintInfo(void) case G_IGT: fprintf(logfile,"'Integrated Green's tensor' (accuracy "GFORMDEF", ",igt_eps); if (igt_lim==UNDEF) fprintf(logfile,"no distance limit)\n"); - else fprintf(logfile,"for distance < "GFORMDEF" dipole sizes)\n",igt_lim); + else fprintf(logfile,"for distance < "GFORMDEF" dipole sizes%s)\n",igt_lim, + rectDip ? " along the greatest dimension" : ""); break; case G_IGT_SO: fprintf(logfile,"'Integrated Green's tensor [approximation O(kd^2)]'\n"); break; case G_NLOC: fprintf(logfile,"'Non-local' (point-value, Gaussian width Rp="GFORMDEF")\n",nloc_Rp); break; diff --git a/src/somnec.c b/src/somnec.c index 6ff378ae..7a94692e 100644 --- a/src/somnec.c +++ b/src/somnec.c @@ -7,6 +7,10 @@ * - no generation of interpolation grid, only single run * - numerical precision was changed to double * - conjugation (that was in place to couple with other parts of nec2 code) was removed +<<<<<<< HEAD +======= + * - a few cosmetic changes to remove compiler warnings (with -pedantic flag) +>>>>>>> upstream/master */ /* TODO: Systematic accuracy study of this code is required. At least 7 digits of precision are desired (for test runs) @@ -44,12 +48,6 @@ #define FALSE 0 #endif -/* commonly used complex constants */ -#define CPLX_00 (0.0+0.0fj) -#define CPLX_01 (0.0+1.0fj) -#define CPLX_10 (1.0+0.0fj) -#define CPLX_11 (1.0+1.0fj) - /* common constants */ #define PI 3.141592654 #define TP 6.283185308 @@ -76,7 +74,7 @@ #define NM 131072 #define NTS 4 -#define cmplx(r, i) ((r)+(i)*CPLX_01) +#define cmplx(r, i) ((r)+(i)*I) void som_init(complex double epscf); static void bessel(complex double z, complex double *j0, complex double *j0p); @@ -172,7 +170,7 @@ static void bessel(complex double z, complex double *j0, complex double *j0p ) zms=z*conj(z); if(zms <= 1.e-12) { - *j0=CPLX_10; + *j0=1; *j0p=-.5*z; return; } @@ -186,7 +184,7 @@ static void bessel(complex double z, complex double *j0, complex double *j0p ) /* series expansion */ iz=zms; miz=m[iz]; - *j0=CPLX_10; + *j0=1; *j0p=*j0; zk=*j0; zi=z*z; @@ -213,10 +211,10 @@ static void bessel(complex double z, complex double *j0, complex double *j0p ) p1z=1.+(P11-P21*zi2)*zi2; q0z=(Q20*zi2-Q10)*zi; q1z=(Q11-Q21*zi2)*zi; - zk=cexp(CPLX_01*(z-POF)); + zk=cexp(I*(z-POF)); zi2=1./zk; cz=.5*(zk+zi2); - sz=CPLX_01*.5*(zi2-zk); + sz=I*.5*(zi2-zk); zk=C3*csqrt(zi); *j0=zk*(p0z*cz-q0z*sz); *j0p=-zk*(p1z*sz+q1z*cz); @@ -253,7 +251,7 @@ void evlua(double zphIn,double rhoIn, complex double *erv, complex double *ezv, { /* bessel function form of sommerfeld integrals */ jh=0; - a=CPLX_00; + a=0; del=1./del; if( del > tkmag) @@ -327,7 +325,7 @@ void evlua(double zphIn,double rhoIn, complex double *erv, complex double *ezv, if( ! jump ) { /* integrate up between branch cuts, then to + infinity */ - cp1=ck1-(.1+.2fj); + cp1=ck1-cmplx(.1,.2); cp2=cp1+.2; bk=cmplx(0.,del); gshank(cp1,bk,sum,6,ans,0,bk,bk); @@ -603,9 +601,9 @@ static void hankel( complex double z, complex double *h0, complex double *h0p ) /* series expansion */ iz=zms; miz=m[iz]; - j0=CPLX_10; + j0=1; j0p=j0; - y0=CPLX_00; + y0=0; y0p=y0; zk=j0; zi=z*z; @@ -623,8 +621,8 @@ static void hankel( complex double z, complex double *h0, complex double *h0p ) clogz=clog(.5*z); y0=(2.*j0*clogz-y0)/PI+C2; y0p=(2./z+2.*j0p*clogz+.5*y0p*z)/PI+C1*z; - *h0=j0+CPLX_01*y0; - *h0p=j0p+CPLX_01*y0p; + *h0=j0+I*y0; + *h0p=j0p+I*y0p; if(ib == 0) return; @@ -641,9 +639,9 @@ static void hankel( complex double z, complex double *h0, complex double *h0p ) p1z=1.+(P11-P21*zi2)*zi2; q0z=(Q20*zi2-Q10)*zi; q1z=(Q11-Q21*zi2)*zi; - zk=cexp(CPLX_01*(z-POF))*csqrt(zi)*C3; - *h0=zk*(p0z+CPLX_01*q0z); - *h0p=CPLX_01*zk*(p1z+CPLX_01*q1z); + zk=cexp(I*(z-POF))*csqrt(zi)*C3; + *h0=zk*(p0z+I*q0z); + *h0p=I*zk*(p1z+I*q1z); if(ib == 0) return; @@ -683,7 +681,7 @@ static void rom1( int n, complex double *sum, int nx ) ep=s/(1.e4*NM); zend=ze-ep; for( i = 0; i < n; i++ ) - sum[i]=CPLX_00; + sum[i]=0; ns=nx; nt=0; saoa(z,g1); diff --git a/src/timing.c b/src/timing.c index ca88d891..315bb1fb 100644 --- a/src/timing.c +++ b/src/timing.c @@ -57,9 +57,12 @@ TIME_TYPE Timing_EFieldAD,Timing_EFieldADComm, // time for all_dir: total & com TIME_TYPE Timing_FFT_Init, // for initialization of FFT routines Timing_Dm_Init; // for building Dmatrix // used in iterative.c -TIME_TYPE Timing_OneIter,Timing_OneIterComm, // for one iteration: total & comm - Timing_InitIter,Timing_InitIterComm, // for initialization of iterations: total & comm - Timing_IntFieldOneComm; // comm for one calculation of the internal fields +time_t last_chp_wt; // wall time of the last checkpoint (1s precision is sufficient) +TIME_TYPE Timing_OneIter,Timing_OneIterComm, // for one iteration: total & comm + Timing_InitIter,Timing_InitIterComm, // for initialization of iterations: total & comm + Timing_IntFieldOneComm, // comm for one calculation of the internal fields + Timing_MVP,Timing_MVPComm, // total & comm time for MatVec during one run of iterative solver + Timing_OneIterMVP,Timing_OneIterMVPComm; // total & comm time for MatVec during one iteration size_t TotalIter; // total number of iterations performed // used in make_particle.c TIME_TYPE Timing_Particle, // for particle construction @@ -67,15 +70,36 @@ TIME_TYPE Timing_Particle, // for particle construction // used in matvec.c size_t TotalMatVec; // total number of matrix-vector products +// LOCAL VARIABLES +SYSTEM_TIME wt_start; // starting wall time + #define FFORMT "%.4f" // format for timing results //====================================================================================================================== +double DiffSystemTime(const SYSTEM_TIME * restrict t1,const SYSTEM_TIME * restrict t2) +/* compute difference (in seconds) between two system times; not very fast (in contrast to functions in prec_time.c/h) + * !!! order of arguments is inverse to that in standard difftime (for historical reasons) + */ +{ +#ifdef WINDOWS + LARGE_INTEGER freq; + QueryPerformanceFrequency(&freq); + return (double)(t2->QuadPart - t1->QuadPart)/(double)(freq.QuadPart); +#elif defined(POSIX) + return (double)(t2->tv_sec - t1->tv_sec) + MICRO*(double)(t2->tv_usec - t1->tv_usec); +#else // fallback for 1s-precision timer + return difftime(*t2,*t1); +#endif +} + +//====================================================================================================================== + void StartTime(void) // start global time { - time(&wt_start); - last_chp_wt=wt_start; + GET_SYSTEM_TIME(&wt_start); + time(&last_chp_wt); #ifndef ADDA_MPI // otherwise this initialization is performed immediately after MPI_Init tstart_main = GET_TIME(); #endif @@ -99,7 +123,11 @@ void InitTiming(void) void FinalStatistics(void) // print final output and statistics { +<<<<<<< HEAD time_t wt_end; +======= + SYSTEM_TIME wt_end; +>>>>>>> upstream/master double totTime; TIME_TYPE Timing_TotalTime; @@ -108,7 +136,7 @@ void FinalStatistics(void) if (IFROOT) { // last time measurements Timing_TotalTime = GET_TIME() - tstart_main; - time(&wt_end); + GET_SYSTEM_TIME(&wt_end); // log statistics fprintf(logfile, "\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" @@ -124,7 +152,11 @@ void FinalStatistics(void) TotalIter,TotalMatVec,nTheta,TotalEFieldPlane); } fprintf(logfile, +<<<<<<< HEAD "Total wall time: %.0f\n",totTime=difftime(wt_end,wt_start)); +======= + "Total wall time: "FFORMT"\n",totTime=DiffSystemTime(&wt_start,&wt_end)); +>>>>>>> upstream/master #ifdef ADDA_MPI fprintf(logfile, "--Everything below is also wall times--\n" @@ -145,14 +177,14 @@ void FinalStatistics(void) if (!prognosis) { #ifdef OPENCL fprintf(logfile, - " init OpenCL "FFORMT"\n",TO_SEC(Timing_OCL_Init)); + " init OpenCL: "FFORMT"\n",TO_SEC(Timing_OCL_Init)); #endif fprintf(logfile, - " init interaction "FFORMT"\n",TO_SEC(Timing_Init_Int)); + " init interaction: "FFORMT"\n",TO_SEC(Timing_Init_Int)); #ifndef SPARSE fprintf(logfile, - " init Dmatrix "FFORMT"\n",TO_SEC(Timing_Dm_Init)); + " init Dmatrix: "FFORMT"\n",TO_SEC(Timing_Dm_Init)); # ifdef PARALLEL fprintf(logfile, " communication: "FFORMT"\n",TO_SEC(Timing_InitDmComm)); @@ -179,6 +211,12 @@ void FinalStatistics(void) #ifdef PARALLEL fprintf(logfile, " communication: "FFORMT"\n",TO_SEC(Timing_IntFieldOneComm)); +#endif + fprintf(logfile, + " matvec products: "FFORMT"\n",TO_SEC(Timing_MVP)); +#ifdef PARALLEL + fprintf(logfile, + " communication: "FFORMT"\n",TO_SEC(Timing_MVPComm)); #endif fprintf(logfile, " incident beam: "FFORMT"\n",TO_SEC(Timing_IncBeam)); @@ -193,6 +231,12 @@ void FinalStatistics(void) #ifdef PARALLEL fprintf(logfile, " communication: "FFORMT"\n",TO_SEC(Timing_OneIterComm)); +#endif + fprintf(logfile, + " matvec products: "FFORMT"\n",TO_SEC(Timing_OneIterMVP)); +#ifdef PARALLEL + fprintf(logfile, + " communication: "FFORMT"\n",TO_SEC(Timing_OneIterMVPComm)); #endif fprintf(logfile, " Scattered fields: "FFORMT"\n",TO_SEC(Timing_EField)); diff --git a/tests/2exec/comp2exec b/tests/2exec/comp2exec index 82aaa0a1..06fde829 100755 --- a/tests/2exec/comp2exec +++ b/tests/2exec/comp2exec @@ -1,86 +1,244 @@ #!/bin/bash +# Performs system (black-box) testing of ADDA by comparing the simulation results between different versions/modes # First parameter is seq (default), mpi, mpi_seq, ocl, or ocl_seq. # One-word mode compares corresponding current version with previous stable version (e.g. 1.0) - some differences are # always expected. Two-word mode compares two current versions corresponding to different modes (e.g. mpi vs. seq) - # only minor differences are generally expected. # Second (if given) specifies file with a test suite (default - "suite"). # Third (if given) specifies bash pattern (best if quoted). Tests are started only from the command line that matches -# it. (convenient to restart the test suite from a break point) -# +# it (convenient to restart the test suite from a break point). +# Also extra params (from the list EXTRAS below) can be included at any position, overriding setting inside this file: +# 'NAME' sets the flag to 1 +# 'NAME=val' sets the parameter to val +# 'NAME=' sets the flag to "", effectively disabling it +# If used as one of the first three arguments, the corresponding parameter (described above) is set to the default value +# ---------------------------------------- +# There are a lot of parameters to be tuned below. Look, at least, at REFPATH, CMDIGNORE, OLDIGNORE, and GPU +# The rest may, in some cases, work out of box. +## ---------------------------------------- +# All significant differences obtained during tests go to stderr, so one may look mostly at this stream to catch +# failures (redirect it to file or to colorize it in the terminal) +# GitBash under Windows has issues with output due to line endings in suite*. Can be solved by dos2unix +# Under Windows 10, mpich1.4.1p1 hangs on finalize, when called from the shell, such as this script + +# first line is exclusive flags (use at most one together with manual definitions below) +FLAGS="SPA_EXT SPA_STAN SURF_EXT SURF_STAN RD_EXT RD_STAN RD_TRICKY" +# second - independent flags and internal variables +EXTRAS="$FLAGS FFTCOMP GUIDIFF REFPATH ADDASEQ ADDAMPI ADDAOCL ADDASPASEQ ADDASPAMPI ADDASPAOCL OLDIGNORE" + +# ----- exclusive flags START ----- +# In the following the exclusive flags are described. You can uncomment them or define from the command line (see +# above), but at most one can be defined in total during any run (otherwise the behavior is not defined). + +# SPA_EXT indicates that sparse mode is extensively compared with sparse. SPA_STAN - that sparse is compared with +# standard (both for test version, automatically implies FFTCOMP below). +#SPA_EXT=1 +#SPA_STAN=1 + +# Extensive testing of surface (in combination with all other options) and special mode for comparing surface mode +# (with surface refractive index = 1) with standard (in the latter mode both are from test version). +#SURF_EXT=1 +#SURF_STAN=1 + +# Three testing options for rectangular dipoles. First, tests it in combination with all other options, second - tests +# the trivial case, third - tests that the result is not very different using a slightly different rectangular grid. +# For the second and third cases only test version is tested +# RD_EXT -- test and ref command lines will be prefixed with '-rect_dip 1 1 2' +# RD_STAN -- test + '-rect_dip 1 1 1' +# ref(=test) + '-pol cldr' +# RD_TRICKY -- test + '-rect_dip 1 1 1.142857 -pol igt_so -int igt 3' +# ref(=test) + '-pol igt_so -int igt 3' +# additionally high tolerance to numeric differences +#RD_EXT=1 +#RD_STAN=1 +#RD_TRICKY=1 + +# In the following we desribe flags and parameters that can be controlled independently of each other and flags above +# ----- exclusive flags END ----- + +# Set the following flag to ignore differences related to different FFT methods, such as FFT grid sizes and memory. +# Also useful for comparison of sparse version with the standard one (set automatically in that case) +#FFTCOMP=1 + +# Using a GUI diff program allows quick estimate of the importance of differences (e.g. when there are differences in +# minor digits of many numbers). However, most effort should be put in improving mycmp below, so that only significant +# errors remain. +# GUIDIFF is a flag enabling use of GUI diff. If it is set to 'strip', stripped files are used for comparison. If used, +# the existing program must be specified by GUIDIFFPROG. Options include, for example: tortoisemerge, meld, vimdiff +#GUIDIFF=strip +GUIDIFFPROG=tortoisemerge + # Look below for "!!!", which mark the places where adjustments are probably need to be done #---------------- Set parameters and define internal functions --------------------------------------------------------- +echo "----------------------------------------" +echo "----==== ADDA system test ====----------" +echo "----------------------------------------" # Location of sample input files (not needed if all input files are already present) INPUTDIR="./../../input" # Location of binaries ADDASEQ="./../../src/seq/adda" +ADDASPASEQ="./../../src/seq/adda_spa" ADDAMPI="./../../src/mpi/adda_mpi" +ADDASPAMPI="./../../src/mpi/adda_spa_mpi" ADDAOCL="./../../src/ocl/adda_ocl" -#Path to reference binaries, examples: "." or "./../../win64" -REFPATH=. +ADDASPAOCL="./../../src/ocl/adda_spa_ocl" # this combination is not yet supported +# Following two variable determine what is ignored when comparing against older executables. CMDIGNORE skipps the whole +# runs (matches command line), OLDIGNORE - specifies lines in output files to be skipped +# Currently formulated to compare 1.4* with 1.3b4 +CMDIGNORE="^-h grid|^-h int|rect_dip|^-shape box 1.51|^-shape line|;mg9n;" +OLDIGNORE="^Sets parameter 'dipoles per lambda'|^ -rect_dip|^OpenCL memory usage|^#lattice spacings:|^Default: ldr" +OLDIGNORE="$OLDIGNORE|^ADDA v\.|^Built with GNU compilers|^ using MinGW-64|^Copyright \(C\) 2006-20|^Linked to" +OLDIGNORE="$OLDIGNORE|^(GPU-accelerated|Parallel) version conforming|^Particle is placed" + +# Path to reference binaries, examples: "." or "./../../win64" +REFPATH=./../../win64 # MPI command prefix MPIRUN="mpiexec -n 4" - -# Set the following flag to ignore differences related to different FFT methods, such as FFT grid sizes and memory. -# Also useful for comparison of sparse version with the standard one -#FFTCOMP=1 - -# SPARSE indicates that sparse mode is compared with sparse. SPARSE_STANDARD - that sparse is compared with standard -# (automatically implies FFTCOMP above). Use at most one of them -#SPARSE=1 -#SPARSE_STANDARD=1 - -# Extensive testing of surface (in combination with all other options) and special mode for comparing surface mode -# (with surface refractive index = 1) with standard. Use at most one of them -#SURF_EXT=1 -#SURF_STANDARD=1 - -if [ -n "$SPARSE_STANDARD" ]; then - FFTCOMP=1 +# Choice of gpu (OpenCL device), if more than one +#GPU="-gpu 1" +# Find and process extra flags/params +for arg in "$@"; do + for word in $EXTRAS; do + if [[ "$arg" == "$word" ]]; then + eval "${word}=1" + fi + if [[ "$arg" == "${word}="* ]]; then + eval "${arg}" + fi + done +done +ACTIVE_FLAGS="" +for word in $FLAGS; do + if [ -n "${!word}" ]; then + ACTIVE_FLAGS="$ACTIVE_FLAGS $word" + fi +done +if [ -n "$ACTIVE_FLAGS" ]; then + echo "active flags:$ACTIVE_FLAGS" fi -if [ -n "$SPARSE" ]; then +# whether older version is used for comparison; some errors are automatically ignored in many cases below +OLDUSED=1 +# SPA_* flags change links to ADDA executables +if [[ -n "$SPA_EXT" || -n "$SPA_STAN" ]]; then DEFSUITE=suite_sparse - SEQREF="$REFPATH/adda_spa" # !!! This should be adjusted - MPIREF="$REFPATH/adda_spa_mpi" # !!! This should be adjusted - OCLREF="$REFPATH/adda_spa_ocl" # !!! This should be adjusted -else - if [ -n "$SPARSE_STANDARD" ]; then - DEFSUITE=suite_sparse - else - DEFSUITE=suite + SEQTEST="$ADDASPASEQ" + MPITEST="$ADDASPAMPI" + OCLTEST="$ADDASPAOCL" # this combination is not yet supported + if [ -n "$SPA_EXT" ]; then + SEQREF="$REFPATH/adda_spa" # !!! This may be adjusted + MPIREF="$REFPATH/adda_spa_mpi" # !!! This may be adjusted + OCLREF="$REFPATH/adda_spa_ocl" # !!! This may be adjusted; this combination is not yet supported + else # SPA_STAN + FFTCOMP=1 + OLDUSED="" + SEQREF="$ADDASEQ" + MPIREF="$ADDAMPI" + OCLREF="$ADDAOCL" fi - SEQREF="$REFPATH/adda" # !!! This should be adjusted - MPIREF="$REFPATH/adda_mpi" # !!! This should be adjusted - OCLREF="$REFPATH/adda_ocl" # !!! This should be adjusted +else + DEFSUITE=suite + SEQTEST="$ADDASEQ" + MPITEST="$ADDAMPI" + OCLTEST="$ADDAOCL" + SEQREF="$REFPATH/adda" # !!! This may be adjusted + MPIREF="$REFPATH/adda_mpi" # !!! This may be adjusted + OCLREF="$REFPATH/adda_ocl" # !!! This may be adjusted +fi +# Other flags modify suffixes +if [ -n "$SURF_EXT" ]; then + DEFSUITE=suite_surf + SUFREF="-surf 4 2 0.1" + SUFTEST="$SUFREF" +fi +if [ -n "$SURF_STAN" ]; then + DEFSUITE=suite_surf + REF_EQ_TEST=1 # ref executable is the same as test one + SUFTEST="-surf 10 1 0 -yz" +fi +if [ -n "$RD_EXT" ]; then + DEFSUITE=suite_rd + SUFREF="-rect_dip 1 1 2" + SUFTEST="$SUFREF" +fi +if [ -n "$RD_STAN" ]; then + DEFSUITE=suite_rd + REF_EQ_TEST=1 + SUFREF="-pol cldr" + SUFTEST="-rect_dip 1 1 1" +fi +if [ -n "$RD_TRICKY" ]; then + DEFSUITE=suite_rd + REF_EQ_TEST=1 + SUFREF="-pol igt_so -int igt 3" + SUFTEST="-rect_dip 1 1 1.142857 -pol igt_so -int igt 3" +fi +if [ -n "$REF_EQ_TEST" ]; then + OLDUSED="" fi -MODE=${1:-seq} +function is_extra { + # returns 0 (true) if the argument matches one of EXTRAS or is blank + local word + if [ -n "$1" ]; then + for word in $EXTRAS; do + if [[ "$1" == "$word"* ]]; then + return 0 + fi + done + return 1 + fi + return 0 # redundant +} +function set_default { + # sets variable named $1 either to $2 (if neither in EXTRAS nor blank) or to $3 (default) + if is_extra "$2"; then + eval $1="'$3'" + else + eval $1="'$2'" + fi +} +function assign_test { + # tests sets variable named $1 either to $3 (if $2 is nonblank) or to $4 (a = b ? c : d) + if [ -n "$2" ]; then + eval $1="'$3'" + else + eval $1="'$4'" + fi +} +set_default MODE "$1" seq if [ $MODE == "seq" ]; then - EXECREF=$SEQREF - EXECTEST=$ADDASEQ - IGERRREF=1 + assign_test EXECREF "$REF_EQ_TEST" "$SEQTEST" "$SEQREF" + EXECREF="$EXECREF $SUFREF" + EXECTEST="$SEQTEST $SUFTEST" elif [ $MODE == "mpi" ]; then - EXECREF="$MPIRUN $MPIREF" - EXECTEST="$MPIRUN $ADDAMPI" - IGERRREF=1 + assign_test EXECREF "$REF_EQ_TEST" "$MPITEST" "$MPIREF" + EXECREF="$MPIRUN $EXECREF $SUFREF" + EXECTEST="$MPIRUN $MPITEST $SUFTEST" elif [ $MODE == "mpi_seq" ]; then - EXECREF=$ADDASEQ - EXECTEST="$MPIRUN $ADDAMPI" + assign_test EXECREF "$SPA_STAN" "$SEQREF" "$SEQTEST" + OLDUSED="" + EXECREF="$EXECREF $SUFREF" + EXECTEST="$MPIRUN $MPITEST $SUFTEST" elif [ $MODE == "ocl" ]; then - EXECREF=$OCLREF - EXECTEST=$ADDAOCL - IGERRREF=1 + assign_test EXECREF "$REF_EQ_TEST" "$OCLTEST" "$OCLREF" + EXECREF="$EXECREF $GPU $SUFREF" + EXECTEST="$OCLTEST $GPU $SUFTEST" elif [ $MODE == "ocl_seq" ]; then - EXECREF=$ADDASEQ - EXECTEST=$ADDAOCL + assign_test EXECREF "$SPA_STAN" "$SEQREF" "$SEQTEST" + OLDUSED="" + EXECREF="$EXECREF $SUFREF" + EXECTEST="$OCLTEST $GPU $SUFTEST" else echo -e "\nERROR: unkwnown mode '$MODE'" >&2 exit 1 fi +echo "mode: '$MODE'" +<<<<<<< HEAD if [ -n "$SURF_EXT" ]; then DEFSUITE=suite_surf EXECREF="$EXECREF -surf 4 2 0.1" @@ -92,11 +250,14 @@ if [ -n "$SURF_STANDARD" ]; then fi SUITEFILE=${2:-$DEFSUITE} +======= +set_default SUITEFILE "$2" "$DEFSUITE" +echo "suite file: '$SUITEFILE'" +>>>>>>> upstream/master -# Whether errors in running reference version of ADDA should be ignored. Useful for comparing with older versions, which -# lack all the tested functionality. This variable is set above for some modes. -# !!! It can also be explicitly set here. -#IGERRREF=1 +if [ -n "$OLDUSED" ]; then + echo "Comparing against older executable" +fi DIRREF=out_ref # directory names to place ADDA output DIRTEST=out_test @@ -110,14 +271,36 @@ TMPTEST=test.tmp # If you encounter errors of awk, try changing the following to gawk AWK=awk +function append { + # appends variable named $1 by pattern $2, and takes care that no empty parts appear + if [ -n "$2" ]; then + if [ -n "${!1}" ]; then + # use " inside to allow variable expansion; for consistency the same is used in the other case + eval $1="\"\$$1|$2\"" + else + eval $1="\"$2\"" + fi + fi + eval +} function cleanfile { # Processes file $1 and stores the result in $2. Basic step is removing lines matching regexp $3. Additional optional # step is cutting the end of the file starting from line matching regexp $4. - if [ -n "$4" ]; then - $AWK "BEGIN{p=1} /$4/{p=0} p" $1 | grep -v -E -e "$3" > $2 - else - grep -v -E -e "$3" $1 > $2 + if [ -n "$3" ]; then + if [ -n "$4" ]; then + $AWK "BEGIN{p=1} /$4/{p=0} p" $1 | grep -v -E -e "$3" > $2 + else + grep -v -E -e "$3" $1 > $2 + # Useful for debugging + if [ ! -s $2 ]; then + echo "ERROR in ignore pattern" >&2 + exit 1 + fi + fi + else # trivial case + cp $1 $2 fi + cleaned=1 } function numdiff { # Performs comparison of two files, ignoring differences in numerical values smaller than absolute and relative @@ -147,42 +330,67 @@ function asmin { function mycmp { # Determines which differences are considered significant, depending on files. Use of $ at the end of ignore patterns # seems to be not portable, since it does not work on Windows because of different EOL style. So we skip it for now. + # Sets non-zero status if difference is found (all called *diff functions work this way) # First, set default numerical accuracy or adjust it based on cmdline + atol=16 + rtol=16 if [[ "$cmdline" == -granul\ * ]]; then asmin atol 1 asmin rtol 2 elif [ -z "$cmdline" ]; then - asmin atol 8 - asmin rtol 3 + # we want to always compare empty command line to address defaults, but the tolerances are required to be larger + # especially, if we want to keep it for all possible modes + asmin atol 3 + asmin rtol 2 else asmin atol 14 asmin rtol 8 fi + if [ -n "$RD_TRICKY" ]; then + asmin atol 5 + asmin rtol 2 + fi # behavior is mainly determined by file name base=`basename $1` + IGNORE="" + if [ -n "$OLDUSED" ]; then + append IGNORE "$OLDIGNORE" + fi if [ "$base" == $SONAME ]; then - IGNORE="^all data is saved in '.*'|No real dipoles are assigned" + append IGNORE "^all data is saved in '.*'|No real dipoles are assigned" + if [[ -n "$RD_STAN" || -n "$RD_TRICKY" ]]; then + append IGNORE "^Using rectangular dipoles|^lambda:|^CoupleConstant:" + if [ -n "$RD_TRICKY" ]; then + append IGNORE "^box dimensions:|^Total number of occupied dipoles:|^(M|Total m|OpenCL m|Maximum m)emory usage" + fi + fi + if [ -n "$FFTCOMP" ]; then + append IGNORE "^(M|Total m|OpenCL m|Maximum m)emory usage|^Initializing (clFFT|FFTW3)" + fi if [ $MODE == "mpi_seq" ]; then - IGNORE="$IGNORE|^(M|Total m|Maximum m|Additional m)emory usage" + append IGNORE "^(M|Total m|Maximum m|Additional m)emory usage" elif [ $MODE == "ocl_seq" ]; then # double definition to wrap line - IGNORE="$IGNORE|^Using OpenCL device|^Device memory|^Searching for OpenCL devices|^Initializing (clFFT|FFTW3)" - IGNORE="$IGNORE|^(M|Total m|OpenCL m)emory usage" + append IGNORE "^Using OpenCL device|^Device memory|^Searching for OpenCL devices|^Initializing (clFFT|FFTW3)" + append IGNORE "^(M|Total m|OpenCL m)emory usage" fi if [ -n "$FFTCOMP" ]; then - IGNORE="$IGNORE|^(M|Total m|OpenCL m|Maximum m)emory usage|^Initializing (clFFT|FFTW3)" + append IGNORE "^(M|Total m|OpenCL m|Maximum m)emory usage|^Initializing (clFFT|FFTW3)" fi - if [ -n "$SPARSE_STANDARD" ]; then - IGNORE="$IGNORE|^Calculating( reflected|) Green's function|^Fourier transform of" + if [ -n "$SPA_STAN" ]; then + append IGNORE "^Calculating( reflected|) Green's function|^Fourier transform of" + fi + if [ -n "$SURF_STAN" ]; then + append IGNORE "^Calculating (table|reflected)|^Fourier transform of|^(M|Total m|OpenCL m|Maximum m)emory usage" + append IGNORE "^Surface" + fi + CUT="" + if [[ -n "$RD_TRICKY" || -z "$cmdline" ]] ; then + append CUT "^here we go" fi - if [ -n "$SURF_STANDARD" ]; then - IGNORE="$IGNORE|^Calculating (table|reflected)|^Fourier transform of|^(M|Total m|OpenCL m|Maximum m)emory usage" - fi if [[ $MODE == "mpi" || $MODE == "mpi_seq" ]]; then - CUT="^Error posting writev, " # due to typical random errors of MPICH under Windows - else - CUT="" + append CUT "^Error posting writev, " # due to typical random errors of MPICH under Windows fi asmin rtol 4 numigndiff $1 $2 "$IGNORE" "$CUT" @@ -192,63 +400,94 @@ function mycmp { else CUT="" fi - igndiff $1 $2 "^Usage: '.*'|^Type '.*' for details" "$CUT" + append IGNORE "^Usage: '.*'|^Type '.*' for details" + igndiff $1 $2 "$IGNORE" "$CUT" elif [ "$base" == "log" ]; then +<<<<<<< HEAD IGNORE="^Generated by ADDA v\.|^command: '.*'|^Symmetr|^No symmetries" +======= + append IGNORE "^Generated by ADDA v\.|^command: '.*'|^Symmetr|^No symmetries" + if [[ -n "$RD_STAN" || -n "$RD_TRICKY" ]]; then + append IGNORE "^Using rectangular dipoles|^Dipoles/lambda:|^CoupleConstant:" + if [ -n "$RD_TRICKY" ]; then + append IGNORE "^box dimensions:|^Total number of occupied dipoles:|^Interaction term prescription" + append IGNORE "^The FFT grid is:|^(M|Total m|OpenCL m|Maximum m)emory usage" + fi + fi +>>>>>>> upstream/master if [ $MODE == "mpi_seq" ]; then - IGNORE="$IGNORE|^The program was run on:|^(M|Total m|Maximum m|Additional m)emory usage|^The FFT grid is:" + append IGNORE "^The program was run on:|^(M|Total m|Maximum m|Additional m)emory usage|^The FFT grid is:" elif [ $MODE == "ocl_seq" ]; then - IGNORE="$IGNORE|^Using OpenCL device|^Device memory|^OpenCL FFT algorithm:|^(M|Total m|OpenCL m)emory usage" + append IGNORE "^Using OpenCL device|^Device memory|^OpenCL FFT algorithm:|^(M|Total m|OpenCL m)emory usage" fi if [ -n "$FFTCOMP" ]; then - IGNORE="$IGNORE|^(|OpenCL )FFT algorithm:|^The FFT grid is:|^(M|Total m|OpenCL m|Maximum m)emory usage" + append IGNORE "^(|OpenCL )FFT algorithm:|^The FFT grid is:|^(M|Total m|OpenCL m|Maximum m)emory usage" + fi + if [ -n "$SURF_STAN" ]; then + append IGNORE "^Particle is placed|^ height of the|^Reflected|^Transmitted|^Total planes of E" + append IGNORE "^(M|Total m|OpenCL m|Maximum m)emory usage" + fi + if [ -n "$RD_TRICKY" ]; then + CUT="^here we go|^Total number of single particle|^Total wall time:" + elif [ -z "$cmdline" ]; then # to ignore convergence behavior for default run + CUT="^here we go" + else + CUT="^Total wall time: " fi - if [ -n "$SURF_STANDARD" ]; then - IGNORE="$IGNORE|^Particle is placed|^ height of the|^Reflected|^Transmitted|^Total planes of E" - IGNORE="$IGNORE|^(M|Total m|OpenCL m|Maximum m)emory usage" - fi - CUT="^Total wall time: " asmin rtol 4 numigndiff $1 $2 "$IGNORE" "$CUT" - elif [[ "$base" == CrossSec-* ]]; then - numdiff $1 $2 + elif [[ "$base" == CrossSec* ]]; then + if [ -n "$SURF_STAN" ]; then + append IGNORE "^Surface" + fi + numigndiff $1 $2 "$IGNORE" elif [[ "$base" == mueller* || "$base" == ampl* ]]; then - asmin atol 9 - asmin rtol 5 + if [ -n "$RD_TRICKY" ]; then + asmin atol 1 + asmin rtol 1 + else + asmin atol 8 + asmin rtol 5 + fi numdiff $1 $2 elif [[ "$base" == log_int_* || "$base" == "log_orient_avg" ]]; then - asmin atol 10 + if [ -n "$RD_TRICKY" ]; then + return 0 + fi + asmin atol 10 numdiff $1 $2 - elif [[ "$base" == "granules" ]]; then #compare only some comments and total number of lines + elif [[ "$base" == "granules" ]]; then # compare only some comments and total number of lines if [ `wc -l < $1` == `wc -l < $2` ]; then - igndiff $1 $2 "^([^#]|#generated by ADDA v\.)" + append IGNORE "^([^#]|#generated by ADDA v\.)" + igndiff $1 $2 "$IGNORE" else - echo "Different number of granules" + echo "Different number of granules" >&2 return 1 fi elif [[ "$base" == *.geom || "$base" == *.dat ]]; then - igndiff $1 $2 "generated by ADDA v\." - elif [[ "$base" == IncBeam* ]]; then - numdiff $1 $2 + append IGNORE "generated by ADDA v\." + igndiff $1 $2 "$IGNORE" + elif [[ "$base" == IncBeam* || "$base" == RadForce* ]]; then + numdiff $1 $2 elif [[ "$base" == DipPol* || "$base" == IntField* ]]; then asmin atol 12 - asmin rtol 6 + asmin rtol 6 numdiff $1 $2 else diff $1 $2 >&2 fi } function mydiff { + cleaned=0 # a flag, whether the files were cleaned/stripped during comparison # bring up diff only if files are significantly different (see mycmp above) - if !(mycmp $1 $2); then - echo "!!! Difference between files '$1' and '$2'" >&2 - # !!! This should be adjusted - # It is recommended to put here a GUI diff program, which allows quick estimate of the importance of differences - # (e.g. when there are differences in minor digits of many numbers). However, most effort should be put in improving - # mycmp, so that calling the function below will indicate significant error by itself. The following line can be - # also commented out, since function mycmp will produce (significant) diff of compared files to stderr. - # Options include, for example: tortoisemerge, meld, vimdiff - tortoisemerge $1 $2 + if ! mycmp $1 $2; then + echo -e "DIFF above is between files '$1' and '$2'" >&2 + if [[ $cleaned -eq 1 && "$GUIDIFF" == "strip" ]]; then + $GUIDIFFPROG $TMPREF $TMPTEST + elif [ -n "$GUIDIFF" ]; then + $GUIDIFFPROG $1 $2 + fi + return 1 fi } @@ -268,7 +507,15 @@ for dir in $NEEDEDDIRS; do cp $INPUTDIR/$dir/[!.]* $dir/ # skipps hidden files and folders, like .svn fi done +# initialize skipping of lines up to pattern $3 +if is_extra "$3"; then + skip=0 +else + skip=1 + echo "starting from: '$3'" +fi +echo "----------------------------------------" #---------------- Run comparison --------------------------------------------------------------------------------------- # This in combination with stdin redirection to ADDA calls below redirects current stdin directly @@ -277,13 +524,9 @@ done # mess with stdin. exec 3<&0 imax=-1 -# initialize skipping of lines up to pattern $3 -if [ -n "$3" ]; then - skip=1 -else - skip=0 -fi -# +status=0 +br="($|[^a-zA-Z0-9_])" # right word boundary + while read -r cmpfiles cmdline; do if [[ "$cmpfiles" == \;*\; ]]; then # process definitions of variables; each variable must be defined only once @@ -291,33 +534,55 @@ while read -r cmpfiles cmdline; do finds[$imax]=$cmpfiles reps[$imax]="$cmdline" # skip blank and commented lines, and all lines when skip=0 - elif [[ -n "$cmpfiles" && "${cmpfiles:0:1}" != "#" && ( $skip -eq 0 || ( $skip -eq 1 && "$cmdline" == $3 ) ) ]]; then + elif [[ -n "$cmpfiles" && "${cmpfiles:0:1}" != "#" && ( $skip -eq 0 || ( $skip -eq 1 && "$cmdline" == $3* ) ) ]]; then skip=0; - # test special cases, given in the file - if [ "$cmpfiles" == "NOMPI" ]; then - if [[ $MODE == "mpi" || $MODE == "mpi_seq" ]]; then - continue - else - cmpfiles="$ALLNAME" - fi + # some command lines are ignored for older executables + if [[ -n "$OLDUSED" && -n "$CMDIGNORE" && "$cmdline" =~ $CMDIGNORE ]]; then + continue fi - if [ "$cmpfiles" == "NOMPISEQ" ]; then - if [ $MODE == "mpi_seq" ]; then - continue - else + # a hack for a very specific case + if [[ -n "$OLDUSED" && "$MODE" == ocl && -n "$SURF_EXT" && "$cmdline" == "-grid 16 ;smn;"* ]]; then + continue + fi + # test exlusion flags (!), given in the file. First test modes, then active flags + if [ "${cmpfiles:0:1}" == "!" ]; then + if [[ "$cmpfiles" =~ !$MODE$br ]]; then + continue + fi + for word in $ACTIVE_FLAGS; do + if [[ "$cmpfiles" =~ !$word$br ]]; then + continue 2 + fi + done + cmpfiles="$ALLNAME" + fi + # test for specification flags (&), given in the file. First test modes, then active flags + if [ "${cmpfiles:0:1}" == "&" ]; then + if [[ "$cmpfiles" =~ \&$MODE$br ]]; then cmpfiles="$ALLNAME" - fi + else + for word in $ACTIVE_FLAGS; do + if [[ "$cmpfiles" =~ \&$word$br ]]; then + cmpfiles="$ALLNAME" + break + fi + done + fi + if [ "$cmpfiles" != "$ALLNAME" ]; then + continue + fi fi - for i in `seq 0 $imax`; do # variable substitution + # variable substitution + for i in `seq 0 $imax`; do cmdline="${cmdline/${finds[$i]}/${reps[$i]}}" done - echo $cmdline + echo -e "${cmdline}" # clean up to remove warnings rm -f -r $SOREF $SOTEST $DIRREF $DIRTEST # reference run runref="$EXECREF $cmdline -dir $DIRREF" if !($runref <&3 > $SOREF); then - if [ -n "$IGERRREF" ]; then + if [ -n "$OLDUSED" ]; then # ignore ADDA errors in older versions refok=0 else echo -e "\nERROR while running \n$runref\nsee $SOREF" >&2 @@ -349,16 +614,30 @@ while read -r cmpfiles cmdline; do else file2="$file" fi - mydiff "$DIRREF/$file" "$DIRTEST/$file2" + if [ ! -f "$DIRREF/$file" ] && [ ! -f "$DIRTEST/$file2" ]; then + echo "ERROR: cannot find '$file' in output" >&2 + exit 1 + fi + if ! mydiff "$DIRREF/$file" "$DIRTEST/$file2"; then + status=1 + fi done else if [[ "$cmpfiles" == $SONAME || "$cmpfiles" == $ALLNAME ]]; then mydiff $SOREF $SOTEST + status=$? else echo "When run directory is not created by ADDA, only $SONAME (or $ALLNAME) can be compared" exit 1 fi fi + if [ "$status" -ne 0 ]; then + echo -e "FAILED during '${cmdline}'" >&2 + echo "----------------------------------------" >&2 + status=0 + fi fi + # uncomment the following to exit after the first test + # exit 0 fi done < "$SUITEFILE" diff --git a/tests/2exec/suite b/tests/2exec/suite index 6e05bef7..57487c86 100644 --- a/tests/2exec/suite +++ b/tests/2exec/suite @@ -8,6 +8,8 @@ ;2mgn; ;2m; ;g; ;n; # for large computations (e.g. orientation averaging) ;mg4n; ;m; -grid 4 ;n; +# for testing odd grids +;mg9n; ;m; -grid 9 ;n; # default addition to make particle completely non-symmetric ;sep; ;se; ;p; # default for testing of different grids @@ -21,27 +23,33 @@ ;n; -ntheta 5 ;p; -prop 1 2 3 ;se; -shape ellipsoid 0.5 1.5 + #----------------------------- List of tests --------------------------------------------------------------------------- # The format is the following: ' ' the first one is coma-separated list of files to # compare or 'all' (which compares all produced files. is everything after the first space and it is passed # directly to ADDA. -# Instead of 'all' a number of macros can be used: NOMPI, NOMPISEQ which is equivalent to 'all' for other modes, but -# causes the line to be skipped in the matching mode. NOMPI lines are skipped both in mpi and mpi_seq modes. +# Instead of 'all' an exclusion flags can be used - a concanetated list of '!X', where X is either an operational mode +# or an optional flag. For example: '!ocl_seq!SPA_STAN'. The line will be skipped if any of the flags is matched, +# otherwise it is equivalent to 'all'. all -# testing of different grids - relevant for FFT methods -# to remove redundant warnings for ocl_seq, only (2,3,5) numbers are used +# testing of different grids - relevant for FFT methods; +# Some are turned off for ocl_seq until ocl supports larger prime factors in FFT +# TODO: add odd grid values (the maximum size can then be decreased to 16) all -grid 2 ;smn; all -grid 4 ;smn; all -grid 6 ;smn; all -grid 8 ;smn; all -grid 10 ;smn; all -grid 12 ;smn; +!ocl_seq -grid 14 ;smn; all -grid 16 ;smn; all -grid 18 ;smn; all -grid 20 ;smn; +!ocl_seq -grid 22 ;smn; all -grid 24 ;smn; +!ocl_seq -grid 26 ;smn; all -grid 30 ;smn; all -grid 32 ;smn; @@ -61,9 +69,10 @@ all -h beam lminus all -beam lminus 2 1 2 3 ;mgn; all -h beam davis3 all -beam davis3 2 1 2 3 ;mgn; +all -beam davis3 2 ;mg9n; all -h beam barton5 all -beam barton5 2 1 2 3 ;mgn; -all -beam barton5 2 ;mgn; +all -beam barton5 2 ;mg9n; all -beam dipole 3 2 1 ;p; ;mgn; all -h beam read all -beam read IncBeam-Y IncBeam-X ;se; ;mgn; @@ -76,7 +85,7 @@ all -chp_dir chp_tmp -chp_type regular -chpoint 1s -eps 3 ;mgn; all -h chp_dir all -chp_dir chp_tmp -chp_type always -eps 3 ;mgn; all -h chp_load -NOMPISEQ -chp_dir chp_tmp -chp_load ;mgn; +!mpi_seq -chp_dir chp_tmp -chp_load ;mgn; all -h Cpr all -Cpr ;mgn; @@ -106,7 +115,7 @@ all -h grid all -grid 4 6 8 ;m; ;n; all -grid 10 10 10 -shape read sphere.geom -sym enf ;m; ;n; -all -h +!ocl_seq -h all -h h all -h init_field @@ -157,7 +166,7 @@ all -maxiter 5 ;mgn; all -h no_reduced_fft all -no_reduced_fft ;mgn; -NOMPI -no_reduced_fft -iter cgnr ;mgn; +!mpi!mpi_seq -no_reduced_fft -iter cgnr ;mgn; all -h no_vol_cor all -no_vol_cor -size 3 ;mgn; @@ -171,8 +180,12 @@ all -opt mem ;mgn; all -h orient all -orient 30 0 0 ;mgn; +<<<<<<< HEAD all -orient 10 20 30 ;se; ;mgn; all -orient 10 20 30 ;se; ;mgn; ;p; -scat_matr both +======= +all -orient 10 20 30 ;sep; ;mgn; -scat_matr both +>>>>>>> upstream/master all -orient avg ;se; ;mg4n; all -orient avg ap.dat ;se; ;mg4n; @@ -207,6 +220,55 @@ all -prop 0 1 0 ;mgn; all -h recalc_resid all -recalc_resid ;mgn; +# Rectangular dipoles; first round of tests are for hard-wired CLDR values +all -h rect_dip +all -rect_dip 1 1 1 ;mgn; +all -rect_dip 1 1 1.5 ;mgn; +all -rect_dip 1 1.5 1 ;mgn; +all -rect_dip 1.5 1 1 ;mgn; +all -rect_dip 1 1.5 1.5 ;mgn; +all -rect_dip 1.5 1 1.5 ;mgn; +all -rect_dip 1.5 1.5 1 ;mgn; +all -rect_dip 1 1 2 ;mgn; +all -rect_dip 1 2 1 ;mgn; +all -rect_dip 2 1 1 ;mgn; +all -rect_dip 1 1.5 2 ;mgn; +all -rect_dip 1 2 1.5 ;mgn; +all -rect_dip 1.5 1 2 ;mgn; +all -rect_dip 1.5 2 1 ;mgn; +# Turned off for ocl_seq until ocl supports larger prime factors in FFT +!ocl_seq -rect_dip 2 1 1.5 ;mgn; +!ocl_seq -rect_dip 2 1.5 1 ;mgn; +all -rect_dip 1 2 2 ;mgn; +all -rect_dip 2 1 2 ;mgn; +all -rect_dip 2 2 1 ;mgn; +all -rect_dip 1 1 3 ;mgn; +all -rect_dip 1 3 1 ;mgn; +all -rect_dip 3 1 1 ;mgn; +all -rect_dip 1 1.5 3 ;mgn; +all -rect_dip 1 3 1.5 ;mgn; +all -rect_dip 1.5 1 3 ;mgn; +all -rect_dip 1.5 3 1 ;mgn; +all -rect_dip 3 1 1.5 ;mgn; +all -rect_dip 3 1.5 1 ;mgn; +all -rect_dip 1 2 3 ;mgn; +all -rect_dip 1 3 2 ;mgn; +all -rect_dip 2 1 3 ;mgn; +all -rect_dip 2 3 1 ;mgn; +all -rect_dip 3 1 2 ;mgn; +all -rect_dip 3 2 1 ;mgn; +all -rect_dip 1 3 3 ;mgn; +all -rect_dip 3 1 3 ;mgn; +all -rect_dip 3 3 1 ;mgn; +# second, nontrivial combinations with other parameters +all -rect_dip 2 2 3 ;mgn; +all -rect_dip 1 1 1.4 -pol igt_so -int igt 3 ;sep; ;mgn; +all -rect_dip 1 2 1 -pol cldr ;sep; ;mgn; +all -rect_dip 2 1 1 -pol cm ;sep; ;mgn; +all -rect_dip 1 1 0.01 -int igt 3 -pol igt_so -shape box 1 0.001 -size 5 -grid 20 ;n; +all -rect_dip 1 2 1 -surf 4 inf -prop 1 2 -3 ;mgn; +all -rect_dip 2 1 1 -surf 4 inf -prop 1 2 -3 ;mgn; + all -h save_geom all -save_geom -shape coated 0.4 0.1 0.15 0.2 -prognosis all -h sg_format @@ -236,15 +298,18 @@ all -scat_plane ;se; ;mgn; all -h shape all -h shape axisymmetric all -shape axisymmetric 196.txt ;mgn; +all -shape axisymmetric axis.txt ;mgn; all -h shape bicoated all -shape bicoated 3 0.5 ;2mgn; all -h shape biellipsoid -all -shape biellipsoid 0.5 1.5 0.75 0.5 1.5 ;2mgn; +all -shape biellipsoid 0.5 1.5 1.5 0.5 1.5 ;2mgn; all -h shape bisphere all -shape bisphere 2 ;mgn; all -h shape box all -shape box ;mgn; all -shape box 0.5 1.5 ;mgn; +# Turned off for ocl_seq until ocl supports larger prime factors in FFT +!ocl_seq -shape box 1.51 1.92 -grid 7 ;m; ;n; all -h shape capsule all -shape capsule 1.5 ;mgn; all -h shape chebyshev @@ -260,6 +325,7 @@ all -h shape ellipsoid all -shape ellipsoid 0.25 2 ;mgn; all -h shape line all -shape line -grid 16 ;m; ;n; +all -shape line -grid 8 2 3 ;m; ;n; all -h shape plate all -shape plate 0.5 ;mgn; all -h shape prism @@ -302,10 +368,10 @@ all -surf 4 2 0 ;mgn; all -surf 4 3 4 ;p; ;mgn; all -surf 4 3 4 -prop 1 2 -3 ;se; ;mgn; all -surf 4 inf -prop 1 2 -3 ;se; ;mgn; -all -surf 4 2 0 -no_reduced_fft ;mgn; all -surf 4 2 1 -beam dipole 3 2 1 ;p; ;mgn; all -surf 4 inf -beam dipole 3 2 1 ;p; ;mgn; -NOMPI -surf 4 2 0 -iter cgnr -no_reduced_fft ;mgn; +all -surf 4 2 0 -no_reduced_fft ;mgn; +!mpi,!mpi_seq -surf 4 2 0 -iter cgnr -no_reduced_fft ;mgn; all -h sym all -sym auto ;mgn; @@ -319,7 +385,7 @@ all -h test all -test ;mgn; all -h V -all -V +!mpi_seq!ocl_seq!SPA_STAN -V all -h vec all -vec ;sep; ;mgn; diff --git a/tests/2exec/suite_sparse b/tests/2exec/suite_sparse index e646d2bc..308f6d87 100644 --- a/tests/2exec/suite_sparse +++ b/tests/2exec/suite_sparse @@ -8,6 +8,8 @@ ;2mgn; ;2m; ;g; ;n; # for large computations (e.g. orientation averaging) ;mg4n; ;m; -shape read sphere4.geom -sym enf ;n; +# for testing odd grids +;mg9n; ;m; -shape read sphere9.geom -sym enf ;n; # default addition to make particle completely non-symmetric ;sep; ;se; ;p; # default addition for non-spherical shapes @@ -27,11 +29,14 @@ # The format is the following: ' ' the first one is coma-separated list of files to # compare or 'all' (which compares all produced files. is everything after the first space and it is passed # directly to ADDA. -# Instead of 'all' a number of macros can be used: NOMPI, NOMPISEQ which is equivalent to 'all' for other modes, but -# causes the line to be skipped in the matching mode. NOMPI lines are skipped both in mpi and mpi_seq modes. +# Instead of 'all' an exclusion flags can be used - a concanetated list of '!X', where X is either an operational mode +# or an optional flag. For example: '!ocl_seq!SPA_STAN'. The line will be skipped if any of the flags is matched, +# otherwise it is equivalent to 'all'. all ;g; +# -grid skipped + all -h alldir_inp all -alldir_inp adp.dat -Csca ;mgn; @@ -48,9 +53,10 @@ all -h beam lminus all -beam lminus 2 1 2 3 ;mgn; all -h beam davis3 all -beam davis3 2 1 2 3 ;mgn; +all -beam davis3 2 ;mg9n; all -h beam barton5 all -beam barton5 2 1 2 3 ;mgn; -all -beam barton5 2 ;mgn; +all -beam barton5 2 ;mg9n; all -beam dipole 3 2 1 ;p; ;mgn; all -h beam read all -beam read IncBeam-Y IncBeam-X ;se; ;mn; @@ -63,9 +69,10 @@ all -chp_dir chp_tmp -chp_type regular -chpoint 1s -eps 3 ;mgn; all -h chp_dir all -chp_dir chp_tmp -chp_type always -eps 3 ;mgn; all -h chp_load -NOMPISEQ -chp_dir chp_tmp -chp_load ;mgn; +!mpi_seq!SPA_STAN -chp_dir chp_tmp -chp_load ;mgn; all -h Cpr +all -Cpr ;mgn; all -Cpr ;sep; ;mn; all -h Csca @@ -89,19 +96,19 @@ all -eq_rad 1 ;mgn; #CrossSec-Y,CrossSec-X,mueller -granul 0.2 2 2 -size 8 -shape coated 0.5 ;3m; ;n; all -h grid -all -grid 6 6 8 ;mg4n; +all -grid 4 6 8 ;mg4n; -all -h +!SPA_STAN -h all -h h -all -h init_field +!SPA_STAN -h init_field all -init_field auto ;mgn; all -init_field inc ;mgn; all -init_field read IncBeam-Y IncBeam-X ;se; ;mn; #all -init_field wkb ;mgn; all -init_field zero ;mgn; -all -h int +!SPA_STAN -h int all -int fcd ;mgn; all -int fcd_st ;mgn; all -int igt ;mg4n; @@ -115,7 +122,7 @@ all -int nloc_av 1 ;mgn; all -int poi ;mgn; all -int so ;mgn; -all -h int_surf +!SPA_STAN -h int_surf all -int_surf img -surf 4 2 0 ;mgn; all -int_surf som -surf 4 2 0 ;mgn; @@ -142,7 +149,7 @@ all -maxiter 5 ;mgn; all -h no_reduced_fft all -no_reduced_fft ;mgn; -NOMPI -no_reduced_fft -iter cgnr ;mgn; +!mpi,!mpi_seq -no_reduced_fft -iter cgnr ;mgn; all -h no_vol_cor all -no_vol_cor -size 3 ;mgn; @@ -156,8 +163,12 @@ all -opt mem ;mgn; all -h orient all -orient 30 0 0 ;mgn; +<<<<<<< HEAD all -orient 10 20 30 ;se; ;mn; all -orient 10 20 30 ;se; ;mn; ;p; -scat_matr both +======= +all -orient 10 20 30 ;sep; ;mn; -scat_matr both +>>>>>>> upstream/master all -orient avg ;se; ;mn; all -orient avg ap.dat ;se; ;mn; @@ -170,6 +181,7 @@ all -pol cm ;mgn; all -pol dgf ;mgn; all -pol fcd ;mgn; all -pol igt_so ;mgn; +all -pol lak ;mgn; all -pol ldr ;p; ;mgn; all -pol ldr avgpol ;p; ;mgn; all -pol nloc 0.1 ;mgn; @@ -191,6 +203,55 @@ all -prop 0 1 0 ;mgn; all -h recalc_resid all -recalc_resid ;mgn; +# Rectangular dipoles; first round of tests are for hard-wired CLDR values +all -h rect_dip +all -rect_dip 1 1 1 ;mgn; +all -rect_dip 1 1 1.5 ;mgn; +all -rect_dip 1 1.5 1 ;mgn; +all -rect_dip 1.5 1 1 ;mgn; +all -rect_dip 1 1.5 1.5 ;mgn; +all -rect_dip 1.5 1 1.5 ;mgn; +all -rect_dip 1.5 1.5 1 ;mgn; +all -rect_dip 1 1 2 ;mgn; +all -rect_dip 1 2 1 ;mgn; +all -rect_dip 2 1 1 ;mgn; +all -rect_dip 1 1.5 2 ;mgn; +all -rect_dip 1 2 1.5 ;mgn; +all -rect_dip 1.5 1 2 ;mgn; +all -rect_dip 1.5 2 1 ;mgn; +# Turned off for ocl_seq until ocl supports larger prime factors in FFT +!ocl_seq -rect_dip 2 1 1.5 ;mgn; +!ocl_seq -rect_dip 2 1.5 1 ;mgn; +all -rect_dip 1 2 2 ;mgn; +all -rect_dip 2 1 2 ;mgn; +all -rect_dip 2 2 1 ;mgn; +all -rect_dip 1 1 3 ;mgn; +all -rect_dip 1 3 1 ;mgn; +all -rect_dip 3 1 1 ;mgn; +all -rect_dip 1 1.5 3 ;mgn; +all -rect_dip 1 3 1.5 ;mgn; +all -rect_dip 1.5 1 3 ;mgn; +all -rect_dip 1.5 3 1 ;mgn; +all -rect_dip 3 1 1.5 ;mgn; +all -rect_dip 3 1.5 1 ;mgn; +all -rect_dip 1 2 3 ;mgn; +all -rect_dip 1 3 2 ;mgn; +all -rect_dip 2 1 3 ;mgn; +all -rect_dip 2 3 1 ;mgn; +all -rect_dip 3 1 2 ;mgn; +all -rect_dip 3 2 1 ;mgn; +all -rect_dip 1 3 3 ;mgn; +all -rect_dip 3 1 3 ;mgn; +all -rect_dip 3 3 1 ;mgn; +# second, nontrivial combinations with other parameters +all -rect_dip 2 2 3 ;mgn; +all -rect_dip 1 1 1.4 -pol igt_so -int igt 3 ;p; ;mg4n; +all -rect_dip 1 2 1 -pol cldr ;sep; ;mn; +all -rect_dip 2 1 1 -pol cm ;sep; ;mn; +#all -rect_dip 1 1 0.01 -int igt 3 -pol igt_so -shape box 1 0.001 -size 5 -grid 20 ;n; +all -rect_dip 1 2 1 -surf 4 inf -prop 0 0 -3 ;mgn; +all -rect_dip 2 1 1 -surf 4 inf -prop 0 0 -3 ;mgn; + #all -h save_geom #all -save_geom -shape read coated.geom -prognosis #all -h sg_format @@ -217,18 +278,21 @@ all -scat_matr none ;m; ;g; all -h scat_plane all -scat_plane ;se; ;mn; -all -h shape +!SPA_STAN -h shape #all -h shape axisymmetric #all -shape axisymmetric 196.txt ;mgn; +#all -shape axisymmetric axis.txt ;mgn; #all -h shape bicoated #all -shape bicoated 3 0.5 ;2mgn; #all -h shape biellipsoid -#all -shape biellipsoid 0.5 1.5 0.75 0.5 1.5 ;2mgn; +#all -shape biellipsoid 0.5 1.5 1.5 0.5 1.5 ;2mgn; #all -h shape bisphere #all -shape bisphere 2 ;mgn; #all -h shape box #all -shape box ;mgn; #all -shape box 0.5 1.5 ;mgn; +# Turned off for ocl_seq until ocl supports larger prime factors in FFT +#!ocl_seq -shape box 1.51 1.92 -grid 7 ;m; ;n; #all -h shape capsule #all -shape capsule 1.5 ;mgn; #all -h shape chebyshev @@ -244,6 +308,7 @@ all -h shape #all -shape ellipsoid 0.25 2 ;mgn; #all -h shape line #all -shape line -grid 16 ;m; ;n; +#all -shape line -grid 8 2 3 ;m; ;n; #all -h shape plate #all -shape plate 0.5 ;mgn; #all -h shape prism @@ -289,7 +354,7 @@ all -surf 4 inf -prop 1 2 -3 ;se; ;mn; all -surf 4 2 1 -beam dipole 3 2 1 ;p; ;ss; ;mn; all -surf 4 inf -beam dipole 3 2 1 ;p; ;ss; ;mn; all -surf 4 2 0 -no_reduced_fft ;mgn; -NOMPI -surf 4 2 0 -iter cgnr -no_reduced_fft ;mgn; +!mpi,!mpi_seq -surf 4 2 0 -iter cgnr -no_reduced_fft ;mgn; all -h sym all -sym auto ;mn; ;ss; @@ -303,7 +368,7 @@ all -h test all -test ;mgn; all -h V -all -V +!mpi_seq!ocl_seq!SPA_STAN -V all -h vec all -vec ;sep; ;mn; diff --git a/tests/2exec/suite_surf b/tests/2exec/suite_surf index e8e443f8..57da0c16 100644 --- a/tests/2exec/suite_surf +++ b/tests/2exec/suite_surf @@ -8,10 +8,12 @@ ;2mgn; ;2m; ;g; ;n; # for large computations (e.g. orientation averaging) ;mg4n; ;m; -grid 4 ;n; +# for testing odd grids +;mg9n; ;m; -grid 9 ;n; # default addition to make particle completely non-symmetric (can be replaced by ;sc; with two refractive indices below) ;sep; ;se; ;p; # default for testing of different grids -;smn; -size 8 ;m; ;n; +;smn; -size 6 ;m; ;n; # Elementary variables ;m; -m 1.1 0.1 @@ -27,10 +29,30 @@ # The format is the following: ' ' the first one is coma-separated list of files to # compare or 'all' (which compares all produced files. is everything after the first space and it is passed # directly to ADDA. -# Instead of 'all' a number of macros can be used: NOMPI, NOMPISEQ which is equivalent to 'all' for other modes, but -# causes the line to be skipped in the matching mode. NOMPI lines are skipped both in mpi and mpi_seq modes. - -all +# Instead of 'all' an exclusion flags can be used - a concanetated list of '!X', where X is either an operational mode +# or an optional flag. For example: '!ocl_seq!SPA_STAN'. The line will be skipped if any of the flags is matched, +# otherwise it is equivalent to 'all'. + +!SURF_EXT + +# testing of different grids - relevant for FFT methods; +# Some are turned off for ocl_seq until ocl supports larger prime factors in FFT +# TODO: add odd grid values (the maximum size can then be decreased to 16) +all -grid 2 ;smn; +all -grid 4 ;smn; +all -grid 6 ;smn; +all -grid 8 ;smn; +all -grid 10 ;smn; +all -grid 12 ;smn; +!ocl_seq -grid 14 ;smn; +all -grid 16 ;smn; +all -grid 18 ;smn; +all -grid 20 ;smn; +!ocl_seq -grid 22 ;smn; +all -grid 24 ;smn; +!ocl_seq -grid 26 ;smn; +all -grid 30 ;smn; +all -grid 32 ;smn; all -h alldir_inp all -alldir_inp adp.dat -Csca ;mgn; @@ -50,9 +72,10 @@ all -h beam lminus #all -beam lminus 2 1 2 3 ;mgn; all -h beam davis3 #all -beam davis3 2 1 2 3 ;mgn; +#all -beam davis3 2 ;mg9n; all -h beam barton5 #all -beam barton5 2 1 2 3 ;mgn; -#all -beam barton5 2 ;mgn; +#all -beam barton5 2 ;mg9n; all -beam dipole 3 2 1 ;p; ;mgn; all -h beam read all -beam read IncBeam-Y IncBeam-X ;se; ;mgn; @@ -65,7 +88,7 @@ all -chp_dir chp_tmp -chp_type regular -chpoint 1s -eps 3 ;mgn; all -h chp_dir all -chp_dir chp_tmp -chp_type always -eps 3 ;mgn; all -h chp_load -NOMPISEQ -chp_dir chp_tmp -chp_load ;mgn; +!mpi_seq -chp_dir chp_tmp -chp_load ;mgn; all -h Cpr # radiative forces are not yet supported with surf @@ -89,15 +112,16 @@ all -eq_rad 1 ;mgn; # It is hard to make meaningful comparison of stdout and log for random placement of granules. However, optical # properties are compared using rather large tolerances all -h granul -CrossSec-Y,CrossSec-X,mueller -granul 0.2 0.5 2 -size 8 -shape coated 0.5 ;3m; ;n; -# Standard tolerances are not sufficient, when the following is run in the presence of non-trivial surface +# In principle, this doesn't work only for SURF_EXT, but having exclusion for it and non-default test files is currently +# impossible for the script's logic +#CrossSec-Y,CrossSec-X,mueller -granul 0.2 0.5 2 -size 8 -shape coated 0.5 ;3m; ;n; #CrossSec-Y,CrossSec-X,mueller -granul 0.2 2 2 -size 8 -shape coated 0.5 ;3m; ;n; all -h grid all -grid 4 6 8 ;m; ;n; all -grid 10 10 10 -shape read sphere.geom -sym enf ;m; ;n; -all -h +!ocl_seq -h all -h h all -h init_field @@ -122,6 +146,8 @@ all -int nloc_av 1 ;mgn; all -int poi ;mgn; all -int so ;mgn; +# -int_surf is skipped + all -h iter all -iter bcgs2 ;mgn; all -iter bicg ;mgn; @@ -146,7 +172,7 @@ all -maxiter 5 ;mgn; all -h no_reduced_fft all -no_reduced_fft ;mgn; -NOMPI -no_reduced_fft -iter cgnr ;mgn; +!mpi,!mpi_seq -no_reduced_fft -iter cgnr ;mgn; all -h no_vol_cor all -no_vol_cor -size 3 ;mgn; @@ -161,8 +187,12 @@ all -opt mem ;mgn; all -h orient # changing particle orientation is not yet suppoted with surf #all -orient 30 0 0 ;mgn; +<<<<<<< HEAD #all -orient 10 20 30 ;se; ;mgn; #all -orient 10 20 30 ;se; ;mgn; ;p; -scat_matr both +======= +#all -orient 10 20 30 ;sep; ;mgn; -scat_matr both +>>>>>>> upstream/master #all -orient avg ;se; ;mg4n; #all -orient avg ap.dat ;se; ;mg4n; @@ -200,6 +230,56 @@ all -prop 0 1 -1e-16 ;mgn; all -h recalc_resid all -recalc_resid ;mgn; +# Rectangular dipoles; first round of tests are for hard-wired CLDR values +# Currently, only options with dX=dY are compatible with -surf +all -h rect_dip +all -rect_dip 1 1 1 ;mgn; +all -rect_dip 1 1 1.5 ;mgn; +#all -rect_dip 1 1.5 1 ;mgn; +#all -rect_dip 1.5 1 1 ;mgn; +#all -rect_dip 1 1.5 1.5 ;mgn; +#all -rect_dip 1.5 1 1.5 ;mgn; +all -rect_dip 1.5 1.5 1 ;mgn; +all -rect_dip 1 1 2 ;mgn; +#all -rect_dip 1 2 1 ;mgn; +#all -rect_dip 2 1 1 ;mgn; +#all -rect_dip 1 1.5 2 ;mgn; +#all -rect_dip 1 2 1.5 ;mgn; +#all -rect_dip 1.5 1 2 ;mgn; +#all -rect_dip 1.5 2 1 ;mgn; +# Turned off for ocl_seq until ocl supports larger prime factors in FFT +#!ocl_seq -rect_dip 2 1 1.5 ;mgn; +#!ocl_seq -rect_dip 2 1.5 1 ;mgn; +#all -rect_dip 1 2 2 ;mgn; +#all -rect_dip 2 1 2 ;mgn; +all -rect_dip 2 2 1 ;mgn; +all -rect_dip 1 1 3 ;mgn; +#all -rect_dip 1 3 1 ;mgn; +#all -rect_dip 3 1 1 ;mgn; +#all -rect_dip 1 1.5 3 ;mgn; +#all -rect_dip 1 3 1.5 ;mgn; +#all -rect_dip 1.5 1 3 ;mgn; +#all -rect_dip 1.5 3 1 ;mgn; +#all -rect_dip 3 1 1.5 ;mgn; +#all -rect_dip 3 1.5 1 ;mgn; +#all -rect_dip 1 2 3 ;mgn; +#all -rect_dip 1 3 2 ;mgn; +#all -rect_dip 2 1 3 ;mgn; +#all -rect_dip 2 3 1 ;mgn; +#all -rect_dip 3 1 2 ;mgn; +#all -rect_dip 3 2 1 ;mgn; +#all -rect_dip 1 3 3 ;mgn; +#all -rect_dip 3 1 3 ;mgn; +all -rect_dip 3 3 1 ;mgn; +# second, nontrivial combinations with other parameters +all -rect_dip 2 2 3 ;mgn; +all -rect_dip 1 1 1.4 -pol igt_so -int igt 3 ;sep; ;mgn; +all -rect_dip 1 1 2 -pol cldr ;sep; ;mgn; +all -rect_dip 1 1 2 -pol cm ;sep; ;mgn; +all -rect_dip 1 1 0.01 -int igt 3 -pol igt_so -shape box 1 0.001 -size 5 -grid 20 ;n; +#all -rect_dip 1 2 1 -surf 4 inf -prop 1 2 -3 ;mgn; +#all -rect_dip 2 1 1 -surf 4 inf -prop 1 2 -3 ;mgn; + all -h save_geom all -save_geom -shape coated 0.4 0.1 0.15 0.2 -prognosis all -h sg_format @@ -233,15 +313,22 @@ all -h scat_plane all -h shape all -h shape axisymmetric all -shape axisymmetric 196.txt ;mgn; +all -shape axisymmetric axis.txt ;mgn; all -h shape bicoated all -shape bicoated 3 0.5 ;2mgn; -size 2 all -h shape biellipsoid +<<<<<<< HEAD all -shape biellipsoid 0.5 1.5 0.75 0.5 1.5 ;2mgn; -size 2 +======= +all -shape biellipsoid 0.5 1.5 1.5 0.5 1.5 ;2mgn; -size 2 +>>>>>>> upstream/master all -h shape bisphere all -shape bisphere 2 ;mgn; -size 2 all -h shape box all -shape box ;mgn; all -shape box 0.5 1.5 ;mgn; +# Turned off for ocl_seq until ocl supports larger prime factors in FFT +!ocl_seq -shape box 1.51 1.92 -grid 7 ;m; ;n; -size 2 all -h shape capsule all -shape capsule 1.5 ;mgn; -size 2 all -h shape chebyshev @@ -257,6 +344,7 @@ all -h shape ellipsoid all -shape ellipsoid 0.25 2 ;mgn; all -h shape line all -shape line -grid 16 ;m; ;n; +all -shape line -grid 8 2 3 ;m; ;n; all -h shape plate all -shape plate 0.5 ;mgn; all -h shape prism @@ -274,7 +362,7 @@ all -h shape spherebox all -shape spherebox 0.5 ;2mgn; all -h size -all -size 8 ;mgn; +all -size 2 ;mgn; all -h store_beam all -store_beam ;se; ;mgn; @@ -297,6 +385,8 @@ all -h store_scat_grid #all -store_scat_grid ;sep; ;mgn; all -store_scat_grid ;sc; ;2mgn; +# -surf is skipped + all -h sym all -sym auto ;mgn; all -sym no ;mgn; @@ -310,7 +400,7 @@ all -h test all -test ;mgn; all -h V -all -V +!mpi_seq!ocl_seq!SPA_STAN -V all -h vec # nontrivial propagation direction make the results different @@ -319,4 +409,4 @@ all -vec ;sc; ;2mgn; all -h yz # for equivalent runs with surface we additionally add -yz, which is incompatible with the following -#all -yz -store_scat_grid ;mgn; +#all -yz -store_scat_grid ;mgn; \ No newline at end of file diff --git a/win64/README b/win64/README index 50bae3ab..a75747a7 100644 --- a/win64/README +++ b/win64/README @@ -1,11 +1,19 @@ This folder contains ADDA executables for 64-bit Windows and all required DLLs. Hence, these executables are ready to run. However, all auxilliary files, like the manual or sample input files, are supplied with the main ADDA package, which should be obtained separately. +<<<<<<< HEAD +======= + +All executables are console applications, which should be run from a terminal (not by clicking the mouse). On Windows +either use built-in `cmd.exe` or install one of Linux-type shells (like MSYS Bash or Git Bash) or FAR File Manager. +You can also run ADDA through a system call from any programming/scripting language. +>>>>>>> upstream/master Executables of misc/ packages are located in separate folders for convenience, but they may also require some of these DLLs. For instance, those based on Fortran code require: libgfortran_64-3.dll libquadmath_64-0.dll +libgcc_s_sjlj_64-1.dll In general, one either need to add path to required DLLs to the PATH environmental variable or to keep executables and DLLs in the same folder. From 8e6c1c5f87bb639e4d75ac475b027d88aba7fa73 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sat, 20 Jun 2020 16:23:31 +0700 Subject: [PATCH 18/80] manually copying doc/history from upstream/master --- doc/history | 9 +-------- 1 file changed, 1 insertion(+), 8 deletions(-) diff --git a/doc/history b/doc/history index 07e79197..b2e042e4 100644 --- a/doc/history +++ b/doc/history @@ -449,11 +449,7 @@ Changes to the manual: + Section "References": DOIs and URLs were made into hyperlinks. ------------------------------------------------------------------------------------------------------------------------ -<<<<<<< HEAD -Ver. 1.3b4 - 19.02.2014 -======= Ver. 1.3b4 - 20.02.2014 ->>>>>>> upstream/master + Major changes to the code due to switch to complex types of C99 (issue 70). + Major new feature: DDA for particle near surface (substrate) - issue 101. Command line options: '-surf ...', @@ -527,8 +523,6 @@ Changes to the manual: replaced by H. + Section "Fast Fourier transform": specified additional time for FFTs in surface mode. + Section "Parallel performance": minor changes, it now explicitly refers to optimal partition of FFT grid. -<<<<<<< HEAD -======= ------------------------------------------------------------------------------------------------------------------------ Ver. 1.4.0 (in progress) - 2018 (?) @@ -588,5 +582,4 @@ Changes to the manual: + TODO: Section "Precise timing": added specifics in OpenCL mode. * Chanded font for hyperlinks back to Times. * Changed source file format to .docx -* TODO: changed all equations to new Microsoft Word format ->>>>>>> upstream/master +* TODO: changed all equations to new Microsoft Word format \ No newline at end of file From 5067d9dffb8aff18d3479493c0054f04394d2956 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sat, 20 Jun 2020 16:25:23 +0700 Subject: [PATCH 19/80] manually 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a/tests/2exec/comp2exec b/tests/2exec/comp2exec index 06fde829..0476162c 100755 --- a/tests/2exec/comp2exec +++ b/tests/2exec/comp2exec @@ -238,22 +238,8 @@ else fi echo "mode: '$MODE'" -<<<<<<< HEAD -if [ -n "$SURF_EXT" ]; then - DEFSUITE=suite_surf - EXECREF="$EXECREF -surf 4 2 0.1" - EXECTEST="$EXECTEST -surf 4 2 0.1" -fi -if [ -n "$SURF_STANDARD" ]; then - DEFSUITE=suite_surf - EXECTEST="$EXECTEST -surf 10 1 0 -yz" -fi - -SUITEFILE=${2:-$DEFSUITE} -======= set_default SUITEFILE "$2" "$DEFSUITE" echo "suite file: '$SUITEFILE'" ->>>>>>> upstream/master if [ -n "$OLDUSED" ]; then echo "Comparing against older executable" @@ -403,9 +389,6 @@ function mycmp { append IGNORE "^Usage: '.*'|^Type '.*' for details" igndiff $1 $2 "$IGNORE" "$CUT" elif [ "$base" == "log" ]; then -<<<<<<< HEAD - IGNORE="^Generated by ADDA v\.|^command: '.*'|^Symmetr|^No symmetries" -======= append IGNORE "^Generated by ADDA v\.|^command: '.*'|^Symmetr|^No symmetries" if [[ -n "$RD_STAN" || -n "$RD_TRICKY" ]]; then append IGNORE "^Using rectangular dipoles|^Dipoles/lambda:|^CoupleConstant:" @@ -414,7 +397,6 @@ function mycmp { append IGNORE "^The FFT grid is:|^(M|Total m|OpenCL m|Maximum m)emory usage" fi fi ->>>>>>> upstream/master if [ $MODE == "mpi_seq" ]; then append IGNORE "^The program was run on:|^(M|Total m|Maximum m|Additional m)emory usage|^The FFT grid is:" elif [ $MODE == "ocl_seq" ]; then diff --git a/tests/2exec/suite b/tests/2exec/suite index 57487c86..bc833673 100644 --- a/tests/2exec/suite +++ b/tests/2exec/suite @@ -180,12 +180,7 @@ all -opt mem ;mgn; all -h orient all -orient 30 0 0 ;mgn; -<<<<<<< HEAD -all -orient 10 20 30 ;se; ;mgn; -all -orient 10 20 30 ;se; ;mgn; ;p; -scat_matr both -======= all -orient 10 20 30 ;sep; ;mgn; -scat_matr both ->>>>>>> upstream/master all -orient avg ;se; ;mg4n; all -orient avg ap.dat ;se; ;mg4n; diff --git a/tests/2exec/suite_sparse b/tests/2exec/suite_sparse index 308f6d87..b0e2b3ef 100644 --- a/tests/2exec/suite_sparse +++ b/tests/2exec/suite_sparse @@ -163,12 +163,7 @@ all -opt mem ;mgn; all -h orient all -orient 30 0 0 ;mgn; -<<<<<<< HEAD -all -orient 10 20 30 ;se; ;mn; -all -orient 10 20 30 ;se; ;mn; ;p; -scat_matr both -======= all -orient 10 20 30 ;sep; ;mn; -scat_matr both ->>>>>>> upstream/master all -orient avg ;se; ;mn; all -orient avg ap.dat ;se; ;mn; diff --git a/tests/2exec/suite_surf b/tests/2exec/suite_surf index 57da0c16..95f7f19c 100644 --- a/tests/2exec/suite_surf +++ b/tests/2exec/suite_surf @@ -187,12 +187,7 @@ all -opt mem ;mgn; all -h orient # changing particle orientation is not yet suppoted with surf #all -orient 30 0 0 ;mgn; -<<<<<<< HEAD -#all -orient 10 20 30 ;se; ;mgn; -#all -orient 10 20 30 ;se; ;mgn; ;p; -scat_matr both -======= #all -orient 10 20 30 ;sep; ;mgn; -scat_matr both ->>>>>>> upstream/master #all -orient avg ;se; ;mg4n; #all -orient avg ap.dat ;se; ;mg4n; @@ -317,11 +312,7 @@ all -shape axisymmetric axis.txt ;mgn; all -h shape bicoated all -shape bicoated 3 0.5 ;2mgn; -size 2 all -h shape biellipsoid -<<<<<<< HEAD -all -shape biellipsoid 0.5 1.5 0.75 0.5 1.5 ;2mgn; -size 2 -======= all -shape biellipsoid 0.5 1.5 1.5 0.5 1.5 ;2mgn; -size 2 ->>>>>>> upstream/master all -h shape bisphere all -shape bisphere 2 ;mgn; -size 2 all -h shape box From fc8c314605f711efedf5fdfaabc6bab9fae03d0f Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sat, 20 Jun 2020 16:31:53 +0700 Subject: [PATCH 20/80] manually copying src files from upstream\master --- src/calculator.c | 41 ++--------------------------------------- src/fft.c | 4 ---- src/somnec.c | 3 --- src/timing.c | 8 -------- win64/README | 3 --- 5 files changed, 2 insertions(+), 57 deletions(-) diff --git a/src/calculator.c b/src/calculator.c index b0e795a4..f7aac894 100644 --- a/src/calculator.c +++ b/src/calculator.c @@ -429,40 +429,6 @@ static void CoupleConstant(doublecomplex *mrel,const enum incpol which,doublecom draine_precalc_data_index=i; break; } -<<<<<<< HEAD - res[i]=pol3coef(LDR_B1,LDR_B2,LDR_B3,S,mrel[i]); - break; - case POL_NLOC: // !!! additionally dynamic part should be added (if needed) - /* Here the polarizability is derived from the condition that V_d*sum(G_h(ri))=-4pi/3, where sum is - * taken over the whole lattice. Then M=4pi/3+V_d*Gh(0)=V_d*sum(G_h(ri),i!=0) - * Moreover, the regular part (in limit Rp->0) of Green's tensor automatically sums to zero, so only the - * irregular part need to be considered -h(r)*4pi/3, where h(r) is a normalized Gaussian - */ - if (polNlocRp==0) res[i]=polCM(mrel[i]); - else res[i]=polM(FOUR_PI_OVER_THREE*ellTheta(SQRT1_2PI*gridspace/polNlocRp),mrel[i]); - break; - case POL_NLOC_AV: - if (polNlocRp==0) res[i]=polCM(mrel[i]); // polMplusRR(DGF_B1*kd2,mrel[i]); // just DGF - else { - double x=gridspace/(2*SQRT2*polNlocRp); - double g0,t; - // g0 = 1 - erf(x)^3, but careful evaluation is performed to keep precision - if (x<1) { - t=erf(x); - g0=1-t*t*t; - } - else { - t=erfc(x); - g0=t*(3-3*t+t*t); - } - // !!! dynamic part should be added here - res[i]=polM(FOUR_PI_OVER_THREE*g0,mrel[i]); - } - break; - case POL_RRC: res[i]=polMplusRR(0,mrel[i]); break; - default: LogError(ONE_POS,"Incompatibility error in CoupleConstant"); - // no break -======= } if (draine_precalc_data_index==UNDEF) LogError(ONE_POS,"Non-standard proportions of rectangular dipole " "(%g:%g:%g) are not compatible with CM, LDR, and CLDR polarizabilities. See the manual for details.", @@ -532,7 +498,6 @@ static void CoupleConstant(doublecomplex *mrel,const enum incpol which,doublecom } #undef R3_INDEX } ->>>>>>> upstream/master } if (!orient_avg && IFROOT) PrintBoth(logfile, "CoupleConstant:"CFORM3V"\n", REIM3V(res)); } @@ -738,6 +703,7 @@ static void AllocateEverything(void) MALLOC_VECTOR(rvec,complex,local_nRows,ALL); MALLOC_VECTOR(pvec,complex,local_nRows,ALL); MALLOC_VECTOR(Einc,complex,local_nRows,ALL); + MALLOC_VECTOR(E1,complex,local_nRows,ALL); MALLOC_VECTOR(Avecbuffer,complex,local_nRows,ALL); } memory+=5*tmp; @@ -876,12 +842,8 @@ static void AllocateEverything(void) * more exactly: gridX*gridY*gridZ*(36+48nprocs/boxX [+24/nprocs]) value in [] is only for parallel mode. * For surf additionally: gridX*gridY*gridZ*(48+48nprocs/boxX) * + for Sommerfeld table: 128*boxZ*(boxX*boxY-(MIN(boxX,boxY))^2/2) -<<<<<<< HEAD - * For OpenCL mode all MatVec part is allocated on GPU instead of main (CPU) memory (+ a few additional vectors) -======= * For OpenCL mode all MatVec part is allocated on GPU instead of main (CPU) memory (+ a few additional vectors). * However, OpenCL may additionally use up to 96*min(32,gridX)*gridY*gridZ if available. ->>>>>>> upstream/master * others - nvoid_Ndip*{271(CGNR,BiCG), 367(CSYM,QMR2), 415(BiCGStab,QMR), or 463(BCGS2)} * + additional 8*nvoid_Ndip for OpenCL mode and CGNR or Bi-CGSTAB * PARALLEL: above is total; division over processors of MatVec is uniform, others - according to local_nvoid_Ndip @@ -927,6 +889,7 @@ void FreeEverything(void) Free_cVector(rvec); Free_cVector(pvec); Free_cVector(Einc); + Free_cVector(E1); Free_cVector(Avecbuffer); /* The following can be automated to some extent, either using the information from structure array 'params' in diff --git a/src/fft.c b/src/fft.c index 8c03af17..5642ef4c 100644 --- a/src/fft.c +++ b/src/fft.c @@ -109,11 +109,7 @@ static size_t lz_Dm,lz_Rm; // local sizes along z for D(2) and R(2) matrices static size_t Rsize,R2sizeTot; // sizes of R and R2 matrices static int jstartR; // starting index for y static bool weird_nprocs; // whether weird number of processors is used -<<<<<<< HEAD -// clFFT plans -======= ->>>>>>> upstream/master #ifdef OPENCL // clFFT plans # ifdef CLFFT_AMD diff --git a/src/somnec.c b/src/somnec.c index 7a94692e..dbd7c939 100644 --- a/src/somnec.c +++ b/src/somnec.c @@ -7,10 +7,7 @@ * - no generation of interpolation grid, only single run * - numerical precision was changed to double * - conjugation (that was in place to couple with other parts of nec2 code) was removed -<<<<<<< HEAD -======= * - a few cosmetic changes to remove compiler warnings (with -pedantic flag) ->>>>>>> upstream/master */ /* TODO: Systematic accuracy study of this code is required. At least 7 digits of precision are desired (for test runs) diff --git a/src/timing.c b/src/timing.c index 315bb1fb..d704f180 100644 --- a/src/timing.c +++ b/src/timing.c @@ -123,11 +123,7 @@ void InitTiming(void) void FinalStatistics(void) // print final output and statistics { -<<<<<<< HEAD - time_t wt_end; -======= SYSTEM_TIME wt_end; ->>>>>>> upstream/master double totTime; TIME_TYPE Timing_TotalTime; @@ -152,11 +148,7 @@ void FinalStatistics(void) TotalIter,TotalMatVec,nTheta,TotalEFieldPlane); } fprintf(logfile, -<<<<<<< HEAD - "Total wall time: %.0f\n",totTime=difftime(wt_end,wt_start)); -======= "Total wall time: "FFORMT"\n",totTime=DiffSystemTime(&wt_start,&wt_end)); ->>>>>>> upstream/master #ifdef ADDA_MPI fprintf(logfile, "--Everything below is also wall times--\n" diff --git a/win64/README b/win64/README index a75747a7..07fd3bbc 100644 --- a/win64/README +++ b/win64/README @@ -1,13 +1,10 @@ This folder contains ADDA executables for 64-bit Windows and all required DLLs. Hence, these executables are ready to run. However, all auxilliary files, like the manual or sample input files, are supplied with the main ADDA package, which should be obtained separately. -<<<<<<< HEAD -======= All executables are console applications, which should be run from a terminal (not by clicking the mouse). On Windows either use built-in `cmd.exe` or install one of Linux-type shells (like MSYS Bash or Git Bash) or FAR File Manager. You can also run ADDA through a system call from any programming/scripting language. ->>>>>>> upstream/master Executables of misc/ packages are located in separate folders for convenience, but they may also require some of these DLLs. For instance, those based on Fortran code require: From 379a461a889e7e49943ed7ffd10cb0969875547a Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sat, 20 Jun 2020 16:42:25 +0700 Subject: [PATCH 21/80] manually copying calculator.c from upstream/master --- src/calculator.c | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/calculator.c b/src/calculator.c index f7aac894..e2153b92 100644 --- a/src/calculator.c +++ b/src/calculator.c @@ -703,7 +703,6 @@ static void AllocateEverything(void) MALLOC_VECTOR(rvec,complex,local_nRows,ALL); MALLOC_VECTOR(pvec,complex,local_nRows,ALL); MALLOC_VECTOR(Einc,complex,local_nRows,ALL); - MALLOC_VECTOR(E1,complex,local_nRows,ALL); MALLOC_VECTOR(Avecbuffer,complex,local_nRows,ALL); } memory+=5*tmp; @@ -889,7 +888,6 @@ void FreeEverything(void) Free_cVector(rvec); Free_cVector(pvec); Free_cVector(Einc); - Free_cVector(E1); Free_cVector(Avecbuffer); /* The following can be automated to some extent, either using the information from structure array 'params' in From 6c8fdd85068c599449b4284f9c9b25141860447d Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 21 Jun 2020 14:50:38 +0700 Subject: [PATCH 22/80] manually deleted merge-related older code parts --- src/cmplx.h | 68 ++------------------------------------------------ src/const.h | 4 --- src/crosssec.c | 22 ---------------- src/param.c | 4 --- 4 files changed, 2 insertions(+), 96 deletions(-) diff --git a/src/cmplx.h b/src/cmplx.h index 229c9640..f36a62d4 100644 --- a/src/cmplx.h +++ b/src/cmplx.h @@ -87,61 +87,6 @@ static inline doublecomplex cSqrtCut(const doublecomplex a) //====================================================================================================================== static inline doublecomplex imExp(const double arg) -<<<<<<< HEAD -// exponent of imaginary argument Exp(i*arg); optimization is performed by compiler -// this may be faster than using generic cexp, since imaginary type is not supported by all compilers -{ - return cos(arg) + I*sin(arg); -} - -//====================================================================================================================== - -static inline void imExp_arr(const doublecomplex arg,const int size,doublecomplex *c) -/* construct an array of exponent of imaginary argument c=Exp(i*k*arg), where k=0,1,...,size-1. arg can be complex. - * Uses stable recurrence from Numerical Recipes. Optimization of the initial simultaneous calculation of sin and cos is - * performed by compiler; It is assumed that size is at least 1 - */ -{ - int k; - double a,b; - doublecomplex d,tmp; - double re,im; - - re=creal(arg); - im=cimag(arg); - // handles real part, no special case for re=0 - c[0]=1; - if (size>1) { - // set a=2*sin^2(arg/2), b=sin(arg), d = 1 - exp(i*arg) - a=sin(re/2); - b=cos(re/2); - b*=2*a; - a*=2*a; - d= a - I*b; - // this a bit faster than in the main cycle - c[1]=1-d; - // main cycle - for (k=2;k0) for (k=1,b=a;k0;k--) { - c[k]*=b; - b*=a; - } - } -======= /* exponent of imaginary argument Exp(i*arg) * !!! should not be used in parameter parsing (table is initialized in VariablesInterconnect()) */ @@ -156,7 +101,7 @@ static inline void imExp_arr(const doublecomplex arg,const int size,doublecomple #else return imExpTable(arg); #endif ->>>>>>> upstream/master + } //====================================================================================================================== @@ -192,15 +137,6 @@ static inline void vReal(const doublecomplex a[static 3],double b[static 3]) //====================================================================================================================== -static inline void vImag(const doublecomplex a[static 3],double b[static 3]) -// takes imaginary part of the complex vector; b=Re(a) -{ - b[0]=cimag(a[0]); - b[1]=cimag(a[1]); - b[2]=cimag(a[2]); -} -//====================================================================================================================== - static inline void cvBuildRe(const double a[static 3],doublecomplex b[static 3]) // builds complex vector from real part; b=a + i*0 { @@ -311,7 +247,7 @@ static inline void cvAdd(const doublecomplex a[static 3],const doublecomplex b[s //====================================================================================================================== static inline void cvSubtr(const doublecomplex a[static 3],const doublecomplex b[static 3],doublecomplex c[static 3]) -// subtract two complex vector[3]; c=a-b; +// add two complex vector[3]; c=a-b; { c[0] = a[0] - b[0]; c[1] = a[1] - b[1]; diff --git a/src/const.h b/src/const.h index fc831611..ce169cce 100644 --- a/src/const.h +++ b/src/const.h @@ -18,11 +18,7 @@ #define __const_h // version number (string) -<<<<<<< HEAD -#define ADDA_VERSION "1.3b4" -======= #define ADDA_VERSION "1.4.0-alpha" ->>>>>>> upstream/master /* ADDA uses certain C99 extensions, which are widely supported by GNU and Intel compilers. However, they may be not * completely supported by e.g. Microsoft Visual Studio compiler. Therefore, we check the version of the standard here diff --git a/src/crosssec.c b/src/crosssec.c index 7c0ce2eb..28a52f24 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -649,13 +649,8 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr // calculate nN, ki, kt, cs, cp, and phSh if (above) { // simple reflection /* No scattering at exactly 90 degrees for non-trivial surface (to avoid randomness for this case). -<<<<<<< HEAD - * See A. Small, J. Fung, and V.N. Manoharan, “Generalization of the optical theorem for light scattering from - * a particle at a planar interface,” J. Opt. Soc. Am. A 30, 2519–2525 (2013) for theoretical discussion of -======= * See A. Small, J. Fung, and V.N. Manoharan, "Generalization of the optical theorem for light scattering from * a particle at a planar interface," J. Opt. Soc. Am. A 30, 2519-2525 (2013) for theoretical discussion of ->>>>>>> upstream/master * this fact. */ if (fabs(nF[2])ROUND_ERR) { @@ -727,21 +722,12 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr aN=tmpN*expsX[ix]; aF=tmpF*expsX[ix]; #else // sparse mode - the difference is that exponents are not precomputed; cexp is used since argument can be complex -<<<<<<< HEAD - expY=cexp(-I*kd*nN[1]*iy2); - expZ=cexp(-I*kd*nN[2]*iz2); - tmpN=expY*expZ; - tmpF=expY*conj(expZ); - } - expX=cexp(-I*kd*nN[0]*ix); -======= expY=cexp(-I*kd*nN[1]*iy2*rectScaleY); expZ=cexp(-I*kd*nN[2]*iz2*rectScaleZ); tmpN=expY*expZ; tmpF=expY*conj(expZ); } expX=cexp(-I*kd*nN[0]*ix*rectScaleX); ->>>>>>> upstream/master aN=tmpN*expX; aF=tmpF*expX; #endif // SPARSE @@ -766,19 +752,11 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr } aN=tmpN*expsX[ix]; #else // sparse mode - the difference is that exponents are not precomputed; cexp is used since argument can be complex -<<<<<<< HEAD - expY=cexp(-I*kd*nN[1]*iy2); - expZ=cexp(-I*kd*nN[2]*iz2); - tmpN=expY*expZ; - } - expX=cexp(-I*kd*nN[0]*ix); -======= expY=cexp(-I*kd*nN[1]*iy2*rectScaleY); expZ=cexp(-I*kd*nN[2]*iz2*rectScaleZ); tmpN=expY*expZ; } expX=cexp(-I*kd*nN[0]*ix*rectScaleX); ->>>>>>> upstream/master aN=tmpN*expX; #endif // SPARSE // sum(P*exp(-ik*r.nN)) diff --git a/src/param.c b/src/param.c index fea3ab90..8f4344bd 100644 --- a/src/param.c +++ b/src/param.c @@ -1558,11 +1558,7 @@ PARSE_FUNC(test) } PARSE_FUNC(V) { -<<<<<<< HEAD - char copyright[]="\n\nCopyright (C) 2006-2014 ADDA contributors\n" -======= char copyright[]="\n\nCopyright (C) 2006-2020 ADDA contributors\n" ->>>>>>> upstream/master "This program is free software; you can redistribute it and/or modify it under the terms of the GNU General " "Public License as published by the Free Software Foundation; either version 3 of the License, or (at your " "option) any later version.\n\n" From 2a4d744c8b2084862b9812fcfaaac5eed1dccf35 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 21 Jun 2020 14:53:24 +0700 Subject: [PATCH 23/80] manually deleted merge-related code parts --- src/GenerateB.c | 9 --------- src/cmplx.h | 1 - 2 files changed, 10 deletions(-) diff --git a/src/GenerateB.c b/src/GenerateB.c index d1bbe4d0..67e8c26f 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -13,12 +13,6 @@ * components for a fundamental Gaussian-beam," J.Appl.Phys. 66,2800-2802 (1989). * Eqs.(25)-(28) - complex conjugate. * -<<<<<<< HEAD - * Electron beam is based on: Garcia de Abajo "Optical Excitations in electron microscopy", - * Rev. Mod. Phys. v. 82 p. 213 equations (4) and (5) - * -======= ->>>>>>> upstream/master * Copyright (C) 2006-2014 ADDA contributors * This file is part of ADDA. * @@ -75,10 +69,7 @@ static double s,s2; // beam confinement factor and its square static double scale_x,scale_z; // multipliers for scaling coordinates static doublecomplex ki,kt; // abs of normal components of k_inc/k0, and ktran/k0 static doublecomplex ktVec[3]; // k_tran/k0 -<<<<<<< HEAD static double el_energy; // electron beam energy (in keV) -======= ->>>>>>> upstream/master static double p0; // amplitude of the incident dipole moment /* TO ADD NEW BEAM * Add here all internal variables (beam parameters), which you initialize in InitBeam() and use in GenerateB() diff --git a/src/cmplx.h b/src/cmplx.h index f36a62d4..a17038bb 100644 --- a/src/cmplx.h +++ b/src/cmplx.h @@ -101,7 +101,6 @@ static inline doublecomplex imExp(const double arg) #else return imExpTable(arg); #endif - } //====================================================================================================================== From 2d61a775de6c421915b7864c22dd237de5fb11b0 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 21 Jun 2020 15:04:19 +0700 Subject: [PATCH 24/80] deleted bash script --- misc/spectrum/Ag_Palik_Garcia.txt | 86 ---------------------------- misc/spectrum/Ge_Garcia_elenergy.txt | 41 ------------- misc/spectrum/batch | 31 ---------- misc/spectrum/getres | 34 ----------- misc/spectrum/run_eV | 36 ------------ misc/spectrum/run_elenergy | 38 ------------ misc/spectrum/run_qsub | 42 -------------- src/GenerateB.c | 10 ++-- 8 files changed, 5 insertions(+), 313 deletions(-) delete mode 100644 misc/spectrum/Ag_Palik_Garcia.txt delete mode 100644 misc/spectrum/Ge_Garcia_elenergy.txt delete mode 100755 misc/spectrum/batch delete mode 100755 misc/spectrum/getres delete mode 100755 misc/spectrum/run_eV delete mode 100755 misc/spectrum/run_elenergy delete mode 100755 misc/spectrum/run_qsub diff --git a/misc/spectrum/Ag_Palik_Garcia.txt b/misc/spectrum/Ag_Palik_Garcia.txt deleted file mode 100644 index 617d4efb..00000000 --- a/misc/spectrum/Ag_Palik_Garcia.txt +++ /dev/null @@ -1,86 +0,0 @@ -1.826 0.139940894 4.366900122 -2.157 0.120389698 3.541185635 -2.489 0.129972252 2.901967808 -2.82 0.157534236 2.372346961 -3.152 0.182346711 1.8788734 -3.483 0.204572799 1.469927706 -3.815 0.563155157 0.641026599 -4.146 1.519825231 0.983568607 -4.478 1.448718073 1.298685352 -4.809 1.340940708 1.349991971 -5.14 1.274906804 1.335978457 -5.472 1.227276755 1.306393365 -5.803 1.172203811 1.28966231 -6.135 1.089009853 1.25306606 -6.466 1.017173375 1.163658835 -6.798 0.969293507 1.070690671 -7.129 0.945774136 0.972161312 -7.461 0.935486301 0.874007871 -7.792 0.939751441 0.772468531 -8.124 0.980821698 0.67308201 -8.455 1.043248313 0.601811517 -8.787 1.109381549 0.56416823 -9.118 1.168552979 0.550765743 -9.449 1.205673413 0.558033277 -9.781 1.232246636 0.566538244 -10.112 1.245124929 0.566491304 -10.444 1.258240963 0.562068173 -10.775 1.273781978 0.559992104 -11.107 1.288972822 0.564141646 -11.438 1.298560281 0.571563227 -11.77 1.303595765 0.577495651 -12.101 1.308019659 0.581019723 -12.433 1.313822212 0.586824586 -12.764 1.3186903 0.595944063 -13.096 1.321969864 0.607789135 -13.427 1.321975931 0.624359722 -13.758 1.314689603 0.642433874 -14.09 1.303126719 0.660074387 -14.421 1.285228916 0.675327593 -14.753 1.26183775 0.68594544 -15.084 1.236166245 0.692629486 -15.416 1.208987443 0.691302362 -15.747 1.184823733 0.683621692 -16.079 1.163443128 0.672857431 -16.41 1.148340921 0.659464412 -16.742 1.133052679 0.645820449 -17.073 1.119529833 0.631988724 -17.404 1.112874479 0.618212816 -17.736 1.106250669 0.604253922 -18.067 1.100649376 0.591127592 -18.399 1.098953529 0.58188955 -18.73 1.097305041 0.57259824 -19.062 1.09611687 0.563951082 -19.393 1.096758903 0.558321262 -19.725 1.097426319 0.552685241 -20.056 1.098788556 0.548111979 -20.388 1.103430484 0.548774675 -20.719 1.106745709 0.554272689 -21.051 1.108474125 0.563326695 -21.382 1.105139778 0.578575188 -21.713 1.091522793 0.597086542 -22.045 1.070909917 0.61575167 -22.376 1.040472307 0.621640605 -22.708 1.008882987 0.619804802 -23.039 0.977139445 0.611691814 -23.371 0.952695909 0.591892748 -23.702 0.935537469 0.571843655 -24.034 0.923279056 0.55151277 -24.365 0.910998184 0.530647831 -24.697 0.902933126 0.511590257 -25.028 0.897886783 0.493813411 -25.36 0.893010453 0.475745025 -25.691 0.889423582 0.458881857 -26.022 0.886945297 0.442972291 -26.354 0.88624426 0.427747588 -26.685 0.884475061 0.412885424 -27.017 0.884841881 0.648881757 -27.348 0.861762233 0.626501434 -27.68 0.869343901 0.606295718 -28.011 0.90219841 0.589594056 -28.343 0.908130619 0.577648605 -28.674 0.913758757 0.566762733 -29.006 0.919066689 0.556909407 -29.337 0.923014508 0.551578464 -29.669 0.926992458 0.546275167 -30 0.93099998 0.541000012 diff --git a/misc/spectrum/Ge_Garcia_elenergy.txt b/misc/spectrum/Ge_Garcia_elenergy.txt deleted file mode 100644 index a8b94556..00000000 --- a/misc/spectrum/Ge_Garcia_elenergy.txt +++ /dev/null @@ -1,41 +0,0 @@ -4.051 3.900608844 3.382392344 100 -4.051 3.900608844 3.382392344 105 -4.051 3.900608844 3.382392344 110 -4.051 3.900608844 3.382392344 115 -4.051 3.900608844 3.382392344 120 -4.051 3.900608844 3.382392344 125 -4.051 3.900608844 3.382392344 130 -4.051 3.900608844 3.382392344 135 -4.051 3.900608844 3.382392344 140 -4.051 3.900608844 3.382392344 145 -4.051 3.900608844 3.382392344 150 -4.051 3.900608844 3.382392344 155 -4.051 3.900608844 3.382392344 160 -4.051 3.900608844 3.382392344 165 -4.051 3.900608844 3.382392344 170 -4.051 3.900608844 3.382392344 175 -4.051 3.900608844 3.382392344 180 -4.051 3.900608844 3.382392344 185 -4.051 3.900608844 3.382392344 190 -4.051 3.900608844 3.382392344 195 -4.051 3.900608844 3.382392344 200 -4.051 3.900608844 3.382392344 205 -4.051 3.900608844 3.382392344 210 -4.051 3.900608844 3.382392344 215 -4.051 3.900608844 3.382392344 220 -4.051 3.900608844 3.382392344 225 -4.051 3.900608844 3.382392344 230 -4.051 3.900608844 3.382392344 235 -4.051 3.900608844 3.382392344 240 -4.051 3.900608844 3.382392344 245 -4.051 3.900608844 3.382392344 250 -4.051 3.900608844 3.382392344 255 -4.051 3.900608844 3.382392344 260 -4.051 3.900608844 3.382392344 265 -4.051 3.900608844 3.382392344 270 -4.051 3.900608844 3.382392344 275 -4.051 3.900608844 3.382392344 280 -4.051 3.900608844 3.382392344 285 -4.051 3.900608844 3.382392344 290 -4.051 3.900608844 3.382392344 295 -4.051 3.900608844 3.382392344 300 diff --git a/misc/spectrum/batch b/misc/spectrum/batch deleted file mode 100755 index 7a2bd8d8..00000000 --- a/misc/spectrum/batch +++ /dev/null @@ -1,31 +0,0 @@ -#!/bin/sh -# -# Choose shell -#$ -S /bin/sh -# Work from the current working directory -#$ -cwd -# Name of the job -##$ -N ADDA -# Set requested execution time -#$ -l h_rt=4:00:00 -# Set parallel environment and number of nodes -# (number of processors is a multiple of that number) -#$ -pe openmpi 8 -# Merge stderr with stdout -#$ -j yes - -PROG=/home/yurkin/fhgfs/adda/mpi/adda_mpi -# the following is specified outside -#ARGS="" - -. /etc/profile.d/modules.sh -module add sge openmpi/gcc - -#$ -v LD_LIBRARY_PATH - -echo "Got $NSLOTS slots on nodes:" -cat $TMPDIR/machines - -cmd="mpirun -np $NSLOTS $PROG $ARGS" -echo Will run: $cmd -$cmd diff --git a/misc/spectrum/getres b/misc/spectrum/getres deleted file mode 100755 index 863a6352..00000000 --- a/misc/spectrum/getres +++ /dev/null @@ -1,34 +0,0 @@ -#!/bin/bash -# Requires one argument - directory name -if [ $# -ne 1 ];then - echo "ERROR: 1 argument required" - exit 1 -fi -# list of quantities to extract (each should be a single word) -quans="Peels_au" -# file in ADDA output to parse -qfile=CrossSec-Y -# variable that is changing between runs -var="Energy" - -cd $1 -if [ $? -ne 0 ]; then - exit 1 -fi -# initialize temporary files with results -rm -f tmp_* -echo $var > tmp_$var -tfiles=tmp_$var -for q in $quans; do - echo $q > tmp_$q - tfiles="$tfiles tmp_$q" -done -for i in `ls -d */ | sort -n`; do - echo ${i%/} >> tmp_$var - for q in $quans; do - # The following assumes that q is a single word - grep $q "${i}$qfile" | awk '{print $3}' >> tmp_$q - done -done -paste $tfiles > "result.txt" -rm tmp_* diff --git a/misc/spectrum/run_eV b/misc/spectrum/run_eV deleted file mode 100755 index 7a189edb..00000000 --- a/misc/spectrum/run_eV +++ /dev/null @@ -1,36 +0,0 @@ -#!/bin/bash -# A script for running ADDA simulations for a spectrum of wavelengths. -# First argument - full command line without refractive index and wavelength, e.g. "adda -grid 32" -# the executable is either available from any path, the full path is provided, or the path is given relative to -# the execution directory (see below) -# Second argument - directory name, where runs are executed (generally, absolute path or path relative to the -# script-execution path) -# Third argument - file with refractive index spectrum - columns with wavelength, Re(m), and Im(m) -if [[ $# -lt 4 || $# -gt 4 ]]; then - echo "ERROR: 4 arguments required" - exit 1 -fi - -cmdline="$1" -dir="$2" -# make absolute path out of $3 (if not already) -if [[ "$3" = /* ]]; then - mfile="$3" -else - mfile="$(pwd)/$3" -fi -mh="$4" -# create working directory (if doesn't exist) -if [ ! -e "$dir" ]; then - mkdir "$dir" -fi -cd "$dir" -while read ev mpre mpim; do - lam=$(echo "scale = 8; 1239.8419 / ($ev * $mh)" | bc) - mre=$(echo "scale = 8; $mpre / $mh" | bc) - mim=$(echo "scale = 8; $mpim / $mh" | bc) - #echo "$mpre $mpim" - vari="-size 10 -lambda $lam -m $mre $mim -beam electron 100 6 0 $mh -pol cm -sym enf -scat_matr none -dir $ev" - $cmdline $vari - #break -done < $mfile diff --git a/misc/spectrum/run_elenergy b/misc/spectrum/run_elenergy deleted file mode 100755 index c1fc3dba..00000000 --- a/misc/spectrum/run_elenergy +++ /dev/null @@ -1,38 +0,0 @@ -#!/bin/bash -# A script for running ADDA simulations for a spectrum of wavelengths. -# First argument - full command line without refractive index and wavelength, e.g. "adda -grid 32" -# the executable is either available from any path, the full path is provided, or the path is given relative to -# the execution directory (see below) -# Second argument - directory name, where runs are executed (generally, absolute path or path relative to the -# script-execution path) -# Third argument - file with refractive index spectrum - columns with wavelength, Re(m), and Im(m) -if [[ $# -lt 4 || $# -gt 4 ]]; then - echo "ERROR: 4 arguments required" - exit 1 -fi - -cmdline="$1" -dir="$2" -# make absolute path out of $3 (if not already) -if [[ "$3" = /* ]]; then - mfile="$3" -else - mfile="$(pwd)/$3" -fi -mh="$4" -# create working directory (if doesn't exist) -if [ ! -e "$dir" ]; then - mkdir "$dir" -fi -cd "$dir" -while read ev mpre mpim elenergy; do - lam=$(echo "scale = 8; 1239.8419 / $ev" | bc) - mre=$(echo "scale = 8; $mpre / $mh" | bc) - mim=$(echo "scale = 8; $mpim / $mh" | bc) - #echo "$mpre $mpim" - #echo "$mre $mim" - #echo " " - vari="-size 10 -lambda $lam -m $mre $mim -beam electron $elenergy 6 0 $mh -pol cm -sym enf -scat_matr none -dir $elenergy" - $cmdline $vari - #break -done < $mfile diff --git a/misc/spectrum/run_qsub b/misc/spectrum/run_qsub deleted file mode 100755 index 2862f6c7..00000000 --- a/misc/spectrum/run_qsub +++ /dev/null @@ -1,42 +0,0 @@ -#!/bin/bash -# A script for running ADDA simulations for a spectrum of wavelengths. -# First argument - full command line without refractive index and wavelength, e.g. "adda -grid 32" -# Second argument - file with refractive index spectrum -# Requires one argument - Rp value (special values - cm and stat); -# if second argument is given - that is the wavelength; otherwise a loop is done -if [[ $# -lt 1 && $# -gt 2 ]];then - echo "ERROR: 1 or 2 argument required" - exit 1 -fi - -mfile=Ag.nk -minLam=${2:-300} -maxLam=${2:-500} -part="-shape sphere -size 20 -grid 100 -no_vol_cor" - -if [ "$1" == "cm" ]; then - int="-int poi -pol cm" - name="$1" -elif [ "$1" == "stat" ]; then - int="-int nloc 0 -pol cm" - name="$1" -else - Rp="$1" - name="R${Rp}" - int="-int nloc $Rp -pol nloc0 $Rp" -fi -const="$part $int" - -dir="$name" -if [ ! -e $dir ]; then - mkdir $dir -fi -cp batch $dir -cd $dir -echo $const > const.txt -while read lam mre mim; do - if [[ "$lam" -ge "$minLam" && "$lam" -le "$maxLam" ]]; then - vari="-lambda $lam -m $mre $mim -dir $lam" - qsub -N ${name}_$lam -o $lam.o -v ARGS="$const $vari" batch - fi -done < ../$mfile \ No newline at end of file diff --git a/src/GenerateB.c b/src/GenerateB.c index 0e95fa10..189c2de8 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -549,11 +549,11 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light * add a case above. Identifier ('B_...') should be defined inside 'enum beam' in const.h. This case should set * complex vector 'b', describing the incident field in the particle reference frame. It is set inside the cycle for * each dipole of the particle and is calculated using - * 1) 'DipoleCoord' � array of dipole coordinates; - * 2) 'prop' � propagation direction of the incident field; - * 3) 'ex' � direction of incident polarization; - * 4) 'ey' � complementary unity vector of polarization (orthogonal to both 'prop' and 'ex'); - * 5) 'beam_center' � beam center in the particle reference frame (automatically calculated from 'beam_center_0' + * 1) 'DipoleCoord' – array of dipole coordinates; + * 2) 'prop' – propagation direction of the incident field; + * 3) 'ex' – direction of incident polarization; + * 4) 'ey' – complementary unity vector of polarization (orthogonal to both 'prop' and 'ex'); + * 5) 'beam_center' – beam center in the particle reference frame (automatically calculated from 'beam_center_0' * defined in InitBeam). * If the new beam type is compatible with '-surf', include here the corresponding code. For that you will need * the variables, related to surface - see vars.c after "// related to a nearby surface". From 008060fcdd96321a4d33ea57dcb63fdcafa79823 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 21 Jun 2020 17:08:53 +0700 Subject: [PATCH 25/80] fixed minor mistakes, now the code works for EELS on a sphere --- .gitignore | 5 ++++- src/CalculateE.c | 8 ++++---- src/GenerateB.c | 12 ++++++------ src/Makefile | 1 + src/cmplx.h | 3 --- src/crosssec.c | 3 ++- src/param.c | 6 ------ 7 files changed, 17 insertions(+), 21 deletions(-) diff --git a/.gitignore b/.gitignore index 538be38a..ba3c890b 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,6 @@ # This is currently empty. If you need some ignores, which are specific to your workflow (e.g. IDE), consider # including them into $GIT_DIR/info/exclude (in this repository) or globally into $XDG_CONFIG_HOME/git/ignore -# See https://git-scm.com/docs/gitignore \ No newline at end of file +# See https://git-scm.com/docs/gitignore +src/.cproject +src/.project +src/.settings/language.settings.xml diff --git a/src/CalculateE.c b/src/CalculateE.c index c21efe15..084cdf4b 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -725,6 +725,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) // Scattering force, extinction force and radiation pressure per dipole double * restrict Frp; double Cext,Cabs,Csca,Cdec, // Cross sections + EELS, //EELS probability dummy[3], // asymmetry parameter*Csca Finc_tot[3],Fsca_tot[3],Frp_tot[3], // total extinction and scattering forces, and their sum (radiation pressure) Cnorm, // normalizing factor from force to cross section @@ -779,6 +780,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) CCfile=FOpenErr(fname_cs,"w",ONE_POS); if (calc_Cext) PrintBoth(CCfile,"Cext\t= "GFORM"\nQext\t= "GFORM"\n",Cext,Cext*inv_G); if (calc_Cabs) PrintBoth(CCfile,"Cabs\t= "GFORM"\nQabs\t= "GFORM"\n",Cabs,Cabs*inv_G); + if (calc_EELS) PrintBoth(CCfile,"Peels\t= "GFORM"\nPppp\t= "GFORM"\n",EELSProb(),1.); if (beamtype==B_DIPOLE) { double self=1; if (surface) self+=C0dipole_refl/C0dipole; @@ -893,10 +895,8 @@ int CalculateE(const enum incpol which,const enum Eftype type) // Calculate the scattered field on the given grid of angles if (scat_grid) CalcScatGrid(which); // Calculate integral scattering quantities (cross sections, asymmetry parameter, electric forces) - if (!calc_EELS) { - if (calc_Cext || calc_Cabs || calc_Csca || calc_asym || calc_mat_force) CalcIntegralScatQuantities(which); - } - else CalcEELS(); + if (calc_Cext || calc_Cabs || calc_Csca || calc_asym || calc_mat_force) CalcIntegralScatQuantities(which); + if (calc_EELS) CalcEELS(); // saves internal fields and/or dipole polarizations to text file if (store_int_field) StoreIntFields(which); if (store_dip_pol) StoreFields(which,pvec,NULL,F_DIPPOL,F_DIPPOL_TMP,"P","Dipole polarizations"); diff --git a/src/GenerateB.c b/src/GenerateB.c index 67e8c26f..7aa2c330 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -211,7 +211,7 @@ void InitBeam(void) } else vInit(beam_center); strcat(beam_descr, "Electron beam\n"); - scale_x = 1e-6; // um/m + scale_x = 1e-9; // nm/m return; } LogError(ONE_POS,"Unknown type of incident beam (%d)",(int)beamtype); @@ -503,11 +503,11 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light * add a case above. Identifier ('B_...') should be defined inside 'enum beam' in const.h. This case should set * complex vector 'b', describing the incident field in the particle reference frame. It is set inside the cycle for * each dipole of the particle and is calculated using - * 1) 'DipoleCoord' – array of dipole coordinates; - * 2) 'prop' – propagation direction of the incident field; - * 3) 'ex' – direction of incident polarization; - * 4) 'ey' – complementary unity vector of polarization (orthogonal to both 'prop' and 'ex'); - * 5) 'beam_center' – beam center in the particle reference frame (automatically calculated from 'beam_center_0' + * 1) 'DipoleCoord' � array of dipole coordinates; + * 2) 'prop' � propagation direction of the incident field; + * 3) 'ex' � direction of incident polarization; + * 4) 'ey' � complementary unity vector of polarization (orthogonal to both 'prop' and 'ex'); + * 5) 'beam_center' � beam center in the particle reference frame (automatically calculated from 'beam_center_0' * defined in InitBeam). * If the new beam type is compatible with '-surf', include here the corresponding code. For that you will need * the variables, related to surface - see vars.c after "// related to a nearby surface". diff --git a/src/Makefile b/src/Makefile index 8c7a335b..b20af165 100644 --- a/src/Makefile +++ b/src/Makefile @@ -371,6 +371,7 @@ ifeq ($(COMPILER),gnu) # Use gfortran if available (GCC 4 and later), otherwise try g77 ifeq ($(shell which gfortran > /dev/null 2>&1 && echo 0),0) CF := gfortran + LDFLAGS += -L/usr/local/gfortran/lib FLIBS += -lgfortran else # This is not expected to work for f90 sources but we keep it for now diff --git a/src/cmplx.h b/src/cmplx.h index a17038bb..d3409aba 100644 --- a/src/cmplx.h +++ b/src/cmplx.h @@ -592,7 +592,6 @@ static inline double Rad2Deg(const double rad) } //====================================================================================================================== -<<<<<<< HEAD // Bessel function calculations as per http://www.aip.de/groups/soe/local/numres/bookcpdf/c6-6.pdf //====================================================================================================================== @@ -674,8 +673,6 @@ static inline double besselk1(const double x) } //====================================================================================================================== -======= ->>>>>>> upstream/master static inline bool TestBelowDeg(const double deg) /* tests if the direction is below the substrate using the degree theta in degrees; diff --git a/src/crosssec.c b/src/crosssec.c index 28a52f24..60355f93 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -821,9 +821,10 @@ double EELSProb() sum+=cDotProd_Im(pvec+3*i,Einc+3*i); // sum{Im(P.E_inc*)} //creal(field)*cimag(polarisation) - creal(polarisation)*cimag(field); } - sum *= INV_PI * i_hbar * i_hbar_eV * 1e-18; /* (* 1e-18) for correction, and then ihbar2 might not be required actually... just + sum *= INV_PI * i_hbar * i_hbar_eV * 1e-27; /* (* 1e-18) for correction, and then ihbar2 might not be required actually... just * scaling? */ + sum *= 4*PI*epsilon_0; return sum; } diff --git a/src/param.c b/src/param.c index 8f4344bd..af603b9e 100644 --- a/src/param.c +++ b/src/param.c @@ -2015,18 +2015,12 @@ void VariablesInterconnect(void) prop_0[2]=1; } // parameter interconnections -<<<<<<< HEAD /* very unlikely that calc_Cabs will ever be false, but strictly speaking dCabs should be calculated before Cext, * when SQ_FINDIP is used */ if (beamtype == B_ELECTRON) { - calc_Cabs = calc_Cext = calc_Csca =false; calc_EELS = true; } - if (ScatRelation==SQ_FINDIP && calc_Cext) calc_Cabs=true; - if (IntRelation==G_SO) reduced_FFT=false; -======= ->>>>>>> upstream/master if (IntRelation==G_SO) { reduced_FFT=false; // this limitation is due to assumption of reciprocity in DecayCross() From 9b6c0fd9a53332467c95e0128e0248672ca43092 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 21 Jun 2020 17:11:40 +0700 Subject: [PATCH 26/80] Update .gitignore --- .gitignore | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/.gitignore b/.gitignore index d848b689..48ddc5d8 100644 --- a/.gitignore +++ b/.gitignore @@ -1,11 +1,6 @@ # This is currently empty. If you need some ignores, which are specific to your workflow (e.g. IDE), consider # including them into $GIT_DIR/info/exclude (in this repository) or globally into $XDG_CONFIG_HOME/git/ignore -<<<<<<< HEAD -# See https://git-scm.com/docs/gitignore -======= -# See https://git-scm.com/docs/gitignore -src/.settings/language.settings.xml +# See https://git-scm.com/docs/gitignore src/.cproject src/.project ->>>>>>> parent of 156099d... Update .gitignore -*.prefs +src/.settings/language.settings.xml From d7e519827a0d2f2e1c321f6793cf7509b3576a74 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 21 Jun 2020 17:12:14 +0700 Subject: [PATCH 27/80] Update .gitignore --- .gitignore | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 48ddc5d8..ba3c890b 100644 --- a/.gitignore +++ b/.gitignore @@ -1,6 +1,6 @@ # This is currently empty. If you need some ignores, which are specific to your workflow (e.g. IDE), consider # including them into $GIT_DIR/info/exclude (in this repository) or globally into $XDG_CONFIG_HOME/git/ignore -# See https://git-scm.com/docs/gitignore +# See https://git-scm.com/docs/gitignore src/.cproject src/.project src/.settings/language.settings.xml From 041d62aec18b432d0c11a1a66e41e62cdc1eab73 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 21 Jun 2020 17:26:02 +0700 Subject: [PATCH 28/80] minor fixes --- src/CalculateE.c | 2 +- src/crosssec.c | 8 ++------ src/param.c | 3 ++- 3 files changed, 5 insertions(+), 8 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index 9322c40c..e1b9eb9e 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -759,7 +759,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) CCfile=FOpenErr(fname_cs,"w",ONE_POS); if (calc_Cext) PrintBoth(CCfile,"Cext\t= "GFORM"\nQext\t= "GFORM"\n",Cext,Cext*inv_G); if (calc_Cabs) PrintBoth(CCfile,"Cabs\t= "GFORM"\nQabs\t= "GFORM"\n",Cabs,Cabs*inv_G); - if (calc_Peels) PrintBoth(CCfile,"Peels_ev\t= "GFORM"\nPeff\t= "GFORM"\n",Peels,Peels*inv_G); + if (calc_Peels) PrintBoth(CCfile,"Peels\t= "GFORM"\nPeff\t= "GFORM"\n",Peels,Peels*inv_G); if (beamtype==B_DIPOLE) { double self=1; if (surface) self+=C0dipole_refl/C0dipole; diff --git a/src/crosssec.c b/src/crosssec.c index 3c80a78e..18b97593 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -812,19 +812,15 @@ void CalcField(doublecomplex ebuff[static restrict 3], // where to write calcula double EELSProb() // Calculate the EELS Probability { - doublecomplex ebuff[3]; - double sum; + double sum = 0; double h_cgs = 1.054571817e-27; double h_ev = 6.582119569e-16; size_t i; - sum=0; - for (i=0;i (cm)^3 - //sum*=1e-27; //(nm)^3 -> (m)^3 - //sum*=FOUR_PI*WaveNum; return sum; } diff --git a/src/param.c b/src/param.c index 2e657426..e5c2147a 100644 --- a/src/param.c +++ b/src/param.c @@ -1913,7 +1913,7 @@ void InitVariables(void) calc_Cext=true; calc_Cabs=true; calc_Csca=false; - calc_Peels=true; + calc_Peels=false; calc_vec=false; calc_asym=false; calc_mat_force=false; @@ -2016,6 +2016,7 @@ void VariablesInterconnect(void) prop_0[0]=prop_0[1]=0; prop_0[2]=1; } + if (beamtype == B_ELECTRON) calc_Peels = true; // parameter interconnections if (IntRelation==G_SO) { reduced_FFT=false; From 8e377a6fdbb81e5068ac1432a24da2400fd3b803 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 21 Jun 2020 17:32:04 +0700 Subject: [PATCH 29/80] trancated special_functions.f90 --- src/fort/special_functions.f90 | 25513 +------------------------------ 1 file changed, 202 insertions(+), 25311 deletions(-) diff --git a/src/fort/special_functions.f90 b/src/fort/special_functions.f90 index 6428ffaa..6609b381 100644 --- a/src/fort/special_functions.f90 +++ b/src/fort/special_functions.f90 @@ -1,24 +1,22 @@ -subroutine airya ( x, ai, bi, ad, bd ) +subroutine bjndd ( n, x, bj, dj, fj ) !*****************************************************************************80 ! -!! AIRYA computes Airy functions and their derivatives. +!! BJNDD computes Bessel functions Jn(x) and first and second derivatives. ! ! Licensing: ! -! The original FORTRAN77 version of this routine is copyrighted by -! Shanjie Zhang and Jianming Jin. However, they give permission to -! incorporate this routine into a user program that the copyright -! is acknowledged. +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. ! ! Modified: ! -! 30 June 2012 +! 11 July 2012 ! ! Author: ! -! Original FORTRAN77 version by Shanjie Zhang, Jianming Jin. -! FORTRAN90 version by John Burkardt. +! Shanjie Zhang, Jianming Jin ! ! Reference: ! @@ -27,81 +25,90 @@ subroutine airya ( x, ai, bi, ad, bd ) ! Wiley, 1996, ! ISBN: 0-471-11963-6, ! LC: QA351.C45. -! +! ! Parameters: ! -! Input, real ( kind = 8 ) X, the argument of the Airy function. +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. ! -! Output, real ( kind = 8 ) AI, BI, AD, BD, the values of Ai(x), Bi(x), -! Ai'(x), Bi'(x). +! Output, real ( kind = 8 ) BJ(N+1), DJ(N+1), FJ(N+1), the values of +! Jn(x), Jn'(x) and Jn''(x) in the last entries. ! implicit none - real ( kind = 8 ) ad - real ( kind = 8 ) ai - real ( kind = 8 ) bd - real ( kind = 8 ) bi - real ( kind = 8 ) c1 - real ( kind = 8 ) c2 - real ( kind = 8 ) pir - real ( kind = 8 ) sr3 - real ( kind = 8 ) vi1 - real ( kind = 8 ) vi2 - real ( kind = 8 ) vj1 - real ( kind = 8 ) vj2 - real ( kind = 8 ) vk1 - real ( kind = 8 ) vk2 - real ( kind = 8 ) vy1 - real ( kind = 8 ) vy2 + integer ( kind = 4 ) n + + real ( kind = 8 ) bj(n+1) + real ( kind = 8 ) bs + real ( kind = 8 ) dj(n+1) + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) fj(n+1) + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) mt + integer ( kind = 4 ) nt real ( kind = 8 ) x - real ( kind = 8 ) xa - real ( kind = 8 ) xq - real ( kind = 8 ) z - xa = abs ( x ) - pir = 0.318309886183891D+00 - c1 = 0.355028053887817D+00 - c2 = 0.258819403792807D+00 - sr3 = 1.732050807568877D+00 - z = xa ** 1.5D+00 / 1.5D+00 - xq = sqrt ( xa ) + do nt = 1, 900 + mt = int ( 0.5D+00 * log10 ( 6.28D+00 * nt ) & + - nt * log10 ( 1.36D+00 * abs ( x ) / nt ) ) + if ( 20 < mt ) then + exit + end if + end do + + m = nt + bs = 0.0D+00 + f0 = 0.0D+00 + f1 = 1.0D-35 + do k = m, 0, -1 + f = 2.0D+00 * ( k + 1.0D+00 ) * f1 / x - f0 + if ( k <= n ) then + bj(k+1) = f + end if + if ( k == 2 * int ( k / 2 ) ) then + bs = bs + 2.0D+00 * f + end if + f0 = f1 + f1 = f + end do - call ajyik ( z, vj1, vj2, vy1, vy2, vi1, vi2, vk1, vk2 ) + do k = 0, n + bj(k+1) = bj(k+1) / ( bs - f ) + end do - if ( x == 0.0D+00 ) then - ai = c1 - bi = sr3 * c1 - ad = - c2 - bd = sr3 * c2 - else if ( 0.0D+00 < x ) then - ai = pir * xq / sr3 * vk1 - bi = xq * ( pir * vk1 + 2.0D+00 / sr3 * vi1 ) - ad = - xa / sr3 * pir * vk2 - bd = xa * ( pir * vk2 + 2.0D+00 / sr3 * vi2 ) - else - ai = 0.5D+00 * xq * ( vj1 - vy1 / sr3 ) - bi = - 0.5D+00 * xq * ( vj1 / sr3 + vy1 ) - ad = 0.5D+00 * xa * ( vj2 + vy2 / sr3 ) - bd = 0.5D+00 * xa * ( vj2 / sr3 - vy2 ) - end if + dj(1) = -bj(2) + fj(1) = -1.0D+00 * bj(1) - dj(1) / x + do k = 1, n + dj(k+1) = bj(k) - k * bj(k+1) / x + fj(k+1) = ( k * k / ( x * x ) - 1.0D+00 ) * bj(k+1) - dj(k+1) / x + end do return end -subroutine airyb ( x, ai, bi, ad, bd ) +subroutine cik01 ( z, cbi0, cdi0, cbi1, cdi1, cbk0, cdk0, cbk1, cdk1 ) !*****************************************************************************80 ! -!! AIRYB computes Airy functions and their derivatives. +!! CIK01: modified Bessel I0(z), I1(z), K0(z) and K1(z) for complex argument. +! +! Discussion: +! +! This procedure computes the modified Bessel functions I0(z), I1(z), +! K0(z), K1(z), and their derivatives for a complex argument. ! ! Licensing: ! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program ! provided that the copyright is acknowledged. ! ! Modified: ! -! 02 June 2012 +! 31 July 2012 ! ! Author: ! @@ -117,25297 +124,181 @@ subroutine airyb ( x, ai, bi, ad, bd ) ! ! Parameters: ! -! Input, real ( kind = 8 ) X, argument of Airy function. -! -! Output, real ( kind = 8 ) AI, Ai(x). -! -! Output, real ( kind = 8 ) BI, Bi(x). -! -! Output, real ( kind = 8 ) AD, Ai'(x). +! Input, complex ( kind = 8 ) Z, the argument. ! -! Output, real ( kind = 8 ) BD, Bi'(x). +! Output, complex ( kind = 8 ) CBI0, CDI0, CBI1, CDI1, CBK0, CDK0, CBK1, +! CDK1, the values of I0(z), I0'(z), I1(z), I1'(z), K0(z), K0'(z), K1(z), +! and K1'(z). ! implicit none - real ( kind = 8 ) ad - real ( kind = 8 ) ai - real ( kind = 8 ) bd - real ( kind = 8 ) bi - real ( kind = 8 ) c1 - real ( kind = 8 ) c2 - real ( kind = 8 ) ck(41) - real ( kind = 8 ) df - real ( kind = 8 ) dg - real ( kind = 8 ) dk(41) - real ( kind = 8 ) eps - real ( kind = 8 ) fx - real ( kind = 8 ) gx + real ( kind = 8 ), save, dimension ( 12 ) :: a = (/ & + 0.125D+00, 7.03125D-02,& + 7.32421875D-02, 1.1215209960938D-01,& + 2.2710800170898D-01, 5.7250142097473D-01,& + 1.7277275025845D+00, 6.0740420012735D+00,& + 2.4380529699556D+01, 1.1001714026925D+02,& + 5.5133589612202D+02, 3.0380905109224D+03 /) + real ( kind = 8 ) a0 + real ( kind = 8 ), save, dimension ( 10 ) :: a1 = (/ & + 0.125D+00, 0.2109375D+00, & + 1.0986328125D+00, 1.1775970458984D+01, & + 2.1461706161499D+002, 5.9511522710323D+03, & + 2.3347645606175D+05, 1.2312234987631D+07, & + 8.401390346421D+08, 7.2031420482627D+10 /) + real ( kind = 8 ), save, dimension ( 12 ) :: b = (/ & + -0.375D+00, -1.171875D-01, & + -1.025390625D-01, -1.4419555664063D-01, & + -2.7757644653320D-01, -6.7659258842468D-01, & + -1.9935317337513D+00, -6.8839142681099D+00, & + -2.7248827311269D+01, -1.2159789187654D+02, & + -6.0384407670507D+02, -3.3022722944809D+03 /) + complex ( kind = 8 ) ca + complex ( kind = 8 ) cb + complex ( kind = 8 ) cbi0 + complex ( kind = 8 ) cbi1 + complex ( kind = 8 ) cbk0 + complex ( kind = 8 ) cbk1 + complex ( kind = 8 ) cdi0 + complex ( kind = 8 ) cdi1 + complex ( kind = 8 ) cdk0 + complex ( kind = 8 ) cdk1 + complex ( kind = 8 ) ci + complex ( kind = 8 ) cr + complex ( kind = 8 ) cs + complex ( kind = 8 ) ct + complex ( kind = 8 ) cw integer ( kind = 4 ) k - integer ( kind = 4 ) km + integer ( kind = 4 ) k0 real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) rp - real ( kind = 8 ) sad - real ( kind = 8 ) sai - real ( kind = 8 ) sbd - real ( kind = 8 ) sbi - real ( kind = 8 ) sda - real ( kind = 8 ) sdb - real ( kind = 8 ) sr3 - real ( kind = 8 ) ssa - real ( kind = 8 ) ssb - real ( kind = 8 ) x - real ( kind = 8 ) xa - real ( kind = 8 ) xar - real ( kind = 8 ) xcs - real ( kind = 8 ) xe - real ( kind = 8 ) xf - real ( kind = 8 ) xm - real ( kind = 8 ) xp1 - real ( kind = 8 ) xq - real ( kind = 8 ) xr1 - real ( kind = 8 ) xr2 - real ( kind = 8 ) xss + real ( kind = 8 ) w0 + complex ( kind = 8 ) z + complex ( kind = 8 ) z1 + complex ( kind = 8 ) z2 + complex ( kind = 8 ) zr + complex ( kind = 8 ) zr2 - eps = 1.0D-15 pi = 3.141592653589793D+00 - c1 = 0.355028053887817D+00 - c2 = 0.258819403792807D+00 - sr3 = 1.732050807568877D+00 - xa = abs ( x ) - xq = sqrt ( xa ) + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + a0 = abs ( z ) + z2 = z * z + z1 = z - if ( x <= 0.0D+00 ) then - xm = 8.0D+00 - else - xm = 5.0D+00 + if ( a0 == 0.0D+00 ) then + cbi0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cbi1 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdi0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdi1 = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) + cbk0 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cbk1 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdk0 = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdk1 = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + return end if - if ( x == 0.0D+00 ) then - ai = c1 - bi = sr3 * c1 - ad = -c2 - bd = sr3 * c2 - return + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + z1 = -z end if - if ( xa <= xm ) then + if ( a0 <= 18.0D+00 ) then - fx = 1.0D+00 - r = 1.0D+00 - do k = 1, 40 - r = r * x / ( 3.0D+00 * k ) * x / ( 3.0D+00 * k - 1.0D+00 ) * x - fx = fx + r - if ( abs ( r ) < abs ( fx ) * eps ) then + cbi0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + cr = 0.25D+00 * cr * z2 / ( k * k ) + cbi0 = cbi0 + cr + if ( abs ( cr / cbi0 ) < 1.0D-15 ) then exit end if end do - gx = x - r = x - do k = 1, 40 - r = r * x / ( 3.0D+00 * k ) * x / ( 3.0D+00 * k + 1.0D+00 ) * x - gx = gx + r - if ( abs ( r ) < abs ( gx ) * eps ) then + cbi1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + cr = 0.25D+00 * cr * z2 / ( k * ( k + 1 ) ) + cbi1 = cbi1 + cr + if ( abs ( cr / cbi1 ) < 1.0D-15 ) then exit end if end do - ai = c1 * fx - c2 * gx - bi = sr3 * ( c1 * fx + c2 * gx ) - df = 0.5D+00 * x * x - r = df - do k = 1, 40 - r = r * x / ( 3.0D+00 * k ) * x / ( 3.0D+00 * k + 2.0D+00 ) * x - df = df + r - if ( abs ( r ) < abs ( df ) * eps ) then - exit - end if + cbi1 = 0.5D+00 * z1 * cbi1 + + else + + if ( a0 < 35.0D+00 ) then + k0 = 12 + else if ( a0 < 50.0D+00 ) then + k0 = 9 + else + k0 = 7 + end if + + ca = exp ( z1 ) / sqrt ( 2.0D+00 * pi * z1 ) + cbi0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + zr = 1.0D+00 / z1 + do k = 1, k0 + cbi0 = cbi0 + a(k) * zr ** k + end do + cbi0 = ca * cbi0 + cbi1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + cbi1 = cbi1 + b(k) * zr ** k end do + cbi1 = ca * cbi1 + + end if + + if ( a0 <= 9.0D+00 ) then - dg = 1.0D+00 - r = 1.0D+00 - do k = 1, 40 - r = r * x / ( 3.0D+00 * k ) * x / ( 3.0D+00 * k - 2.0D+00 ) * x - dg = dg + r - if ( abs ( r ) < abs ( dg ) * eps ) then + cs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + ct = - log ( 0.5D+00 * z1 ) - 0.5772156649015329D+00 + w0 = 0.0D+00 + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + w0 = w0 + 1.0D+00 / k + cr = 0.25D+00 * cr / ( k * k ) * z2 + cs = cs + cr * ( w0 + ct ) + if ( abs ( ( cs - cw ) / cs ) < 1.0D-15 ) then exit end if + cw = cs end do - ad = c1 * df - c2 * dg - bd = sr3 * ( c1 * df + c2 * dg ) + cbk0 = ct + cs else - xe = xa * xq / 1.5D+00 - xr1 = 1.0D+00 / xe - xar = 1.0D+00 / xq - xf = sqrt ( xar ) - rp = 0.5641895835477563D+00 - r = 1.0D+00 - do k = 1, 40 - r = r * ( 6.0D+00 * k - 1.0D+00 ) & - / 216.0D+00 * ( 6.0D+00 * k - 3.0D+00 ) & - / k * ( 6.0D+00 * k - 5.0D+00 ) / ( 2.0D+00 * k - 1.0D+00 ) - ck(k) = r - dk(k) = - ( 6.0D+00 * k + 1.0D+00 ) / ( 6.0D+00 * k - 1.0D+00 ) * ck(k) + cb = 0.5D+00 / z1 + zr2 = 1.0D+00 / z2 + cbk0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 10 + cbk0 = cbk0 + a1(k) * zr2 ** k end do - - km = int ( 24.5D+00 - xa ) - - if ( xa < 6.0D+00 ) then - km = 14 - end if - - if ( 15.0D+00 < xa ) then - km = 10 - end if - - if ( 0.0D+00 < x ) then - sai = 1.0D+00 - sad = 1.0D+00 - r = 1.0D+00 - do k = 1, km - r = - r * xr1 - sai = sai + ck(k) * r - sad = sad + dk(k) * r - end do - sbi = 1.0D+00 - sbd = 1.0D+00 - r = 1.0D+00 - do k = 1, km - r = r * xr1 - sbi = sbi + ck(k) * r - sbd = sbd + dk(k) * r - end do - xp1 = exp ( - xe ) - ai = 0.5D+00 * rp * xf * xp1 * sai - bi = rp * xf / xp1 * sbi - ad = -0.5D+00 * rp / xf * xp1 * sad - bd = rp / xf / xp1 * sbd - else - xcs = cos ( xe + pi / 4.0D+00 ) - xss = sin ( xe + pi / 4.0D+00 ) - ssa = 1.0D+00 - sda = 1.0D+00 - r = 1.0D+00 - xr2 = 1.0D+00 / ( xe * xe ) - do k = 1, km - r = - r * xr2 - ssa = ssa + ck(2*k) * r - sda = sda + dk(2*k) * r - end do - ssb = ck(1) * xr1 - sdb = dk(1) * xr1 - r = xr1 - do k = 1, km - r = - r * xr2 - ssb = ssb + ck(2*k+1) * r - sdb = sdb + dk(2*k+1) * r - end do - ai = rp * xf * ( xss * ssa - xcs * ssb ) - bi = rp * xf * ( xcs * ssa + xss * ssb ) - ad = -rp / xf * ( xcs * sda + xss * sdb ) - bd = rp / xf * ( xss * sda - xcs * sdb ) - end if + cbk0 = cb * cbk0 / cbi0 end if - return -end -subroutine airyzo ( nt, kf, xa, xb, xc, xd ) - -!*****************************************************************************80 -! -!! AIRYZO computes the first NT zeros of Ai(x) and Ai'(x). -! -! Discussion: -! -! Compute the first NT zeros of Airy functions Ai(x) and Ai'(x), -! a and a', and the associated values of Ai(a') and Ai'(a); and -! the first NT zeros of Airy functions Bi(x) and Bi'(x), b and -! b', and the associated values of Bi(b') and Bi'(b). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 14 March 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) NT, the number of zeros. -! -! Input, integer ( kind = 4 ) KF, the function code. -! 1 for Ai(x) and Ai'(x); -! 2 for Bi(x) and Bi'(x). -! -! Output, real ( kind = 8 ) XA(m), a, the m-th zero of Ai(x) or -! b, the m-th zero of Bi(x). -! -! Output, real ( kind = 8 ) XB(m), a', the m-th zero of Ai'(x) or -! b', the m-th zero of Bi'(x). -! -! Output, real ( kind = 8 ) XC(m), Ai(a') or Bi(b'). -! -! Output, real ( kind = 8 ) XD(m), Ai'(a) or Bi'(b) -! - implicit none - - integer ( kind = 4 ) nt - - real ( kind = 8 ) ad - real ( kind = 8 ) ai - real ( kind = 8 ) bd - real ( kind = 8 ) bi - integer ( kind = 4 ) i - integer ( kind = 4 ) kf - real ( kind = 8 ) pi - real ( kind = 8 ) rt - real ( kind = 8 ) rt0 - real ( kind = 8 ) u - real ( kind = 8 ) u1 - real ( kind = 8 ) x - real ( kind = 8 ) xa(nt) - real ( kind = 8 ) xb(nt) - real ( kind = 8 ) xc(nt) - real ( kind = 8 ) xd(nt) - - pi = 3.141592653589793D+00 + cbk1 = ( 1.0D+00 / z1 - cbi1 * cbk0 ) / cbi0 - do i = 1, nt + if ( real ( z, kind = 8 ) < 0.0D+00 ) then - if (kf == 1) then - u = 3.0D+00 * pi * ( 4.0D+00 * i - 1 ) / 8.0D+00 - u1 = 1.0D+00 / ( u * u ) - rt0 = - ( u * u ) ** ( 1.0 / 3.0 ) & - * (((( -15.5902D+00 * u1 + 0.929844D+00 ) * u1 & - - 0.138889D+00 ) * u1 + 0.10416667D+00 ) * u1 + 1.0D+00 ) - else if ( kf == 2 ) then - if ( i == 1 ) then - rt0 = -1.17371D+00 - else - u = 3.0D+00 * pi * ( 4.0D+00 * i - 3.0D+00 ) / 8.0D+00 - u1 = 1.0D+00 / ( u * u ) - rt0 = - ( u * u ) ** ( 1.0D+00 / 3.0D+00 ) & - * (((( -15.5902D+00 * u1 + 0.929844D+00 ) * u1 & - - 0.138889D+00 ) * u1 + 0.10416667D+00 ) * u1 + 1.0D+00 ) - end if + if ( imag ( z ) < 0.0D+00 ) then + cbk0 = cbk0 + ci * pi * cbi0 + cbk1 = - cbk1 + ci * pi * cbi1 + else + cbk0 = cbk0 - ci * pi * cbi0 + cbk1 = - cbk1 - ci * pi * cbi1 end if - do - - x = rt0 - call airyb ( x, ai, bi, ad, bd ) + cbi1 = - cbi1 - if ( kf == 1 ) then - rt = rt0 - ai / ad - else - rt = rt0 - bi / bd - end if + end if - if ( abs ( ( rt - rt0 ) / rt ) <= 1.0D-09 ) then - exit - end if - rt0 = rt - - end do - - xa(i) = rt - if ( kf == 1 ) then - xd(i) = ad - else - xd(i) = bd - end if - - end do - - do i = 1, nt - - if ( kf == 1 ) then - if ( i == 1 ) then - rt0 = -1.01879D+00 - else - u = 3.0D+00 * pi * ( 4.0D+00 * i - 3.0D+00 ) / 8.0D+00 - u1 = 1.0D+00 / ( u * u ) - rt0 = - ( u * u ) ** ( 1.0D+00 / 3.0D+00 ) & - * (((( 15.0168D+00 * u1 - 0.873954D+00 ) & - * u1 + 0.121528D+00 ) * u1 - 0.145833D+00 ) * u1 + 1.0D+00 ) - end if - else if ( kf == 2 ) then - if ( i == 1 ) then - rt0 = -2.29444D+00 - else - u = 3.0D+00 * pi * ( 4.0D+00 * i - 1.0D+00 ) / 8.0D+00 - u1 = 1.0D+00 / ( u * u ) - rt0 = - ( u * u ) ** ( 1.0D+00 / 3.0D+00 ) & - * (((( 15.0168D+00 * u1 - 0.873954D+00 ) & - * u1 + 0.121528D+00 ) * u1 - 0.145833D+00 ) * u1 + 1.0D+00 ) - end if - end if - - do - - x = rt0 - call airyb ( x, ai, bi, ad, bd ) - - if ( kf == 1 ) then - rt = rt0 - ad / ( ai * x ) - else - rt = rt0 - bd / ( bi * x ) - end if - - if ( abs ( ( rt - rt0 ) / rt ) <= 1.0D-09 ) then - exit - end if - - rt0 = rt - - end do - - xb(i) = rt - if ( kf == 1 ) then - xc(i) = ai - else - xc(i) = bi - end if - - end do - - return -end -subroutine ajyik ( x, vj1, vj2, vy1, vy2, vi1, vi2, vk1, vk2 ) - -!*****************************************************************************80 -! -!! AJYIK computes Bessel functions Jv(x), Yv(x), Iv(x), Kv(x). -! -! Discussion: -! -! Compute Bessel functions Jv(x) and Yv(x), and modified Bessel functions -! Iv(x) and Kv(x), and their derivatives with v = 1/3, 2/3. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 31 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. X should not be zero. -! -! Output, real ( kind = 8 ) VJ1, VJ2, VY1, VY2, VI1, VI2, VK1, VK2, -! the values of J1/3(x), J2/3(x), Y1/3(x), Y2/3(x), I1/3(x), I2/3(x), -! K1/3(x), K2/3(x). -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) b0 - real ( kind = 8 ) c0 - real ( kind = 8 ) ck - real ( kind = 8 ) gn - real ( kind = 8 ) gn1 - real ( kind = 8 ) gn2 - real ( kind = 8 ) gp1 - real ( kind = 8 ) gp2 - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - integer ( kind = 4 ) l - real ( kind = 8 ) pi - real ( kind = 8 ) pv1 - real ( kind = 8 ) pv2 - real ( kind = 8 ) px - real ( kind = 8 ) qx - real ( kind = 8 ) r - real ( kind = 8 ) rp - real ( kind = 8 ) rp2 - real ( kind = 8 ) rq - real ( kind = 8 ) sk - real ( kind = 8 ) sum - real ( kind = 8 ) uj1 - real ( kind = 8 ) uj2 - real ( kind = 8 ) uu0 - real ( kind = 8 ) vi1 - real ( kind = 8 ) vi2 - real ( kind = 8 ) vil - real ( kind = 8 ) vj1 - real ( kind = 8 ) vj2 - real ( kind = 8 ) vjl - real ( kind = 8 ) vk1 - real ( kind = 8 ) vk2 - real ( kind = 8 ) vl - real ( kind = 8 ) vsl - real ( kind = 8 ) vv - real ( kind = 8 ) vv0 - real ( kind = 8 ) vy1 - real ( kind = 8 ) vy2 - real ( kind = 8 ) x - real ( kind = 8 ) x2 - real ( kind = 8 ) xk - - if ( x == 0.0D+00 ) then - vj1 = 0.0D+00 - vj2 = 0.0D+00 - vy1 = -1.0D+300 - vy2 = 1.0D+300 - vi1 = 0.0D+00 - vi2 = 0.0D+00 - vk1 = -1.0D+300 - vk2 = -1.0D+300 - return - end if - - pi = 3.141592653589793D+00 - rp2 = 0.63661977236758D+00 - gp1 = 0.892979511569249D+00 - gp2 = 0.902745292950934D+00 - gn1 = 1.3541179394264D+00 - gn2 = 2.678938534707747D+00 - vv0 = 0.444444444444444D+00 - uu0 = 1.1547005383793D+00 - x2 = x * x - - if ( x < 35.0D+00 ) then - k0 = 12 - else if ( x < 50.0D+00 ) then - k0 = 10 - else - k0 = 8 - end if - - if ( x <= 12.0D+00 ) then - - do l = 1, 2 - vl = l / 3.0D+00 - vjl = 1.0D+00 - r = 1.0D+00 - do k = 1, 40 - r = -0.25D+00 * r * x2 / ( k * ( k + vl ) ) - vjl = vjl + r - if ( abs ( r ) < 1.0D-15 ) then - exit - end if - end do - - a0 = ( 0.5D+00 * x ) ** vl - if ( l == 1 ) then - vj1 = a0 / gp1 * vjl - else - vj2 = a0 / gp2 * vjl - end if - - end do - - else - - do l = 1, 2 - - vv = vv0 * l * l - px = 1.0D+00 - rp = 1.0D+00 - - do k = 1, k0 - rp = - 0.78125D-02 * rp & - * ( vv - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & - * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - / ( k * ( 2.0D+00 * k - 1.0D+00 ) * x2 ) - px = px + rp - end do - - qx = 1.0D+00 - rq = 1.0D+00 - do k = 1, k0 - rq = - 0.78125D-02 * rq & - * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - * ( vv - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & - / ( k * ( 2.0D+00 * k + 1.0D+00 ) * x2 ) - qx = qx + rq - end do - - qx = 0.125D+00 * ( vv - 1.0D+00 ) * qx / x - xk = x - ( 0.5D+00 * l / 3.0D+00 + 0.25D+00 ) * pi - a0 = sqrt ( rp2 / x ) - ck = cos ( xk ) - sk = sin ( xk ) - if ( l == 1) then - vj1 = a0 * ( px * ck - qx * sk ) - vy1 = a0 * ( px * sk + qx * ck ) - else - vj2 = a0 * ( px * ck - qx * sk ) - vy2 = a0 * ( px * sk + qx * ck ) - end if - - end do - - end if - - if ( x <= 12.0D+00 ) then - - do l = 1, 2 - - vl = l / 3.0D+00 - vjl = 1.0D+00 - r = 1.0D+00 - do k = 1, 40 - r = -0.25D+00 * r * x2 / ( k * ( k - vl ) ) - vjl = vjl + r - if ( abs ( r ) < 1.0D-15 ) then - exit - end if - end do - - b0 = ( 2.0D+00 / x ) ** vl - if ( l == 1 ) then - uj1 = b0 * vjl / gn1 - else - uj2 = b0 * vjl / gn2 - end if - - end do - - pv1 = pi / 3.0D+00 - pv2 = pi / 1.5D+00 - vy1 = uu0 * ( vj1 * cos ( pv1 ) - uj1 ) - vy2 = uu0 * ( vj2 * cos ( pv2 ) - uj2 ) - - end if - - if ( x <= 18.0D+00 ) then - - do l = 1, 2 - vl = l / 3.0D+00 - vil = 1.0D+00 - r = 1.0D+00 - do k = 1, 40 - r = 0.25D+00 * r * x2 / ( k * ( k + vl ) ) - vil = vil + r - if ( abs ( r ) < 1.0D-15 ) then - exit - end if - end do - - a0 = ( 0.5D+00 * x ) ** vl - - if ( l == 1 ) then - vi1 = a0 / gp1 * vil - else - vi2 = a0 / gp2 * vil - end if - - end do - - else - - c0 = exp ( x ) / sqrt ( 2.0D+00 * pi * x ) - - do l = 1, 2 - vv = vv0 * l * l - vsl = 1.0D+00 - r = 1.0D+00 - do k = 1, k0 - r = - 0.125D+00 * r & - * ( vv - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * x ) - vsl = vsl + r - end do - if ( l == 1 ) then - vi1 = c0 * vsl - else - vi2 = c0 * vsl - end if - end do - - end if - - if ( x <= 9.0D+00 ) then - - do l = 1, 2 - vl = l / 3.0D+00 - if ( l == 1 ) then - gn = gn1 - else - gn = gn2 - end if - a0 = ( 2.0D+00 / x ) ** vl / gn - sum = 1.0D+00 - r = 1.0D+00 - do k = 1, 60 - r = 0.25D+00 * r * x2 / ( k * ( k - vl ) ) - sum = sum + r - if ( abs ( r ) < 1.0D-15 ) then - exit - end if - end do - - if ( l == 1 ) then - vk1 = 0.5D+00 * uu0 * pi * ( sum * a0 - vi1 ) - else - vk2 = 0.5D+00 * uu0 * pi * ( sum * a0 - vi2 ) - end if - - end do - - else - - c0 = exp ( - x ) * sqrt ( 0.5D+00 * pi / x ) - - do l = 1, 2 - vv = vv0 * l * l - sum = 1.0D+00 - r = 1.0D+00 - do k = 1, k0 - r = 0.125D+00 * r * ( vv - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * x ) - sum = sum + r - end do - if ( l == 1 ) then - vk1 = c0 * sum - else - vk2 = c0 * sum - end if - end do - - end if - - return -end -subroutine aswfa ( m, n, c, x, kd, cv, s1f, s1d ) - -!*****************************************************************************80 -! -!! ASWFA: prolate and oblate spheroidal angular functions of the first kind. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 13 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter. -! -! Input, integer ( kind = 4 ) N, the mode parameter, with N = M, M+1, ... -! -! Input, real ( kind = 8 ) C, the spheroidal parameter. -! -! Input, real ( kind = 8 ) X, the argument of the angular function. -! |X| < 1.0. -! -! Input, integer ( kind = 4 ) KD, the function code. -! 1, the prolate function. -! -1, the oblate function. -! -! Input, real ( kind = 8 ) CV, the characteristic value. -! -! Output, real ( kind = 8 ) S1F, S1D, the angular function of the first -! kind and its derivative. -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) c - real ( kind = 8 ) ck(200) - real ( kind = 8 ) cv - real ( kind = 8 ) d0 - real ( kind = 8 ) d1 - real ( kind = 8 ) df(200) - real ( kind = 8 ) eps - integer ( kind = 4 ) ip - integer ( kind = 4 ) k - integer ( kind = 4 ) kd - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nm - integer ( kind = 4 ) nm2 - real ( kind = 8 ) r - real ( kind = 8 ) s1d - real ( kind = 8 ) s1f - real ( kind = 8 ) su1 - real ( kind = 8 ) su2 - real ( kind = 8 ) x - real ( kind = 8 ) x0 - real ( kind = 8 ) x1 - - eps = 1.0D-14 - x0 = x - x = abs ( x ) - - if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then - ip = 0 - else - ip = 1 - end if - - nm = 10 + int ( ( n - m ) / 2 + c ) - nm2 = nm / 2 - 2 - call sdmn ( m, n, c, cv, kd, df ) - call sckb ( m, n, c, df, ck ) - x1 = 1.0D+00 - x * x - - if ( m == 0 .and. x1 == 0.0D+00 ) then - a0 = 1.0D+00 - else - a0 = x1 ** ( 0.5D+00 * m ) - end if - - su1 = ck(1) - do k = 1, nm2 - r = ck(k+1) * x1 ** k - su1 = su1 + r - if ( 10 <= k .and. abs ( r / su1 ) < eps ) then - exit - end if - end do - - s1f = a0 * x ** ip * su1 - - if ( x == 1.0D+00 ) then - - if ( m == 0 ) then - s1d = ip * ck(1) - 2.0D+00 * ck(2) - else if ( m == 1 ) then - s1d = -1.0D+100 - else if ( m == 2 ) then - s1d = -2.0D+00 * ck(1) - else if ( 3 <= m ) then - s1d = 0.0D+00 - end if - - else - - d0 = ip - m / x1 * x ** ( ip + 1.0D+00 ) - d1 = -2.0D+00 * a0 * x ** ( ip + 1.0D+00 ) - su2 = ck(2) - do k = 2, nm2 - r = k * ck(k+1) * x1 ** ( k - 1.0D+00 ) - su2 = su2 + r - if ( 10 <= k .and. abs ( r / su2 ) < eps ) then - exit - end if - end do - - s1d = d0 * a0 * su1 + d1 * su2 - - end if - - if ( x0 < 0.0D+00 ) then - if ( ip == 0 ) then - s1d = -s1d - else if ( ip == 1 ) then - s1f = -s1f - end if - end if - - x = x0 - - return -end -subroutine aswfb ( m, n, c, x, kd, cv, s1f, s1d ) - -!*****************************************************************************80 -! -!! ASWFB: prolate and oblate spheroidal angular functions of the first kind. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 20 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter, m = 0, 1, 2, ... -! -! Input, integer ( kind = 4 ) N, mode parameter, N = M, M+1, M+2, ... -! -! Input, real ( kind = 8 ) C, the spheroidal parameter. -! -! Input, real ( kind = 8 ) X, the argument, with |X| < 1.0. -! -! Input, integer ( kind = 4 ) KD, the function code. -! 1, the prolate function. -! -1, the oblate function. -! -! Input, real ( kind = 8 ) CV, the characteristic value. -! -! Output, real ( kind = 8 ) S1F, S1D, the angular function of the first -! kind and its derivative. -! - implicit none - - real ( kind = 8 ) c - real ( kind = 8 ) cv - real ( kind = 8 ) df(200) - real ( kind = 8 ) eps - integer ( kind = 4 ) ip - integer ( kind = 4 ) k - integer ( kind = 4 ) kd - integer ( kind = 4 ) m - integer ( kind = 4 ) mk - integer ( kind = 4 ) n - integer ( kind = 4 ) nm - integer ( kind = 4 ) nm2 - real ( kind = 8 ) pd(0:251) - real ( kind = 8 ) pm(0:251) - real ( kind = 8 ) s1d - real ( kind = 8 ) s1f - real ( kind = 8 ) su1 - real ( kind = 8 ) sw - real ( kind = 8 ) x - - eps = 1.0D-14 - - if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then - ip = 0 - else - ip = 1 - end if - - nm = 25 + int ( ( n - m ) / 2 + c ) - nm2 = 2 * nm + m - call sdmn ( m, n, c, cv, kd, df ) - call lpmns ( m, nm2, x, pm, pd ) - su1 = 0.0D+00 - do k = 1, nm - mk = m + 2 * ( k - 1 ) + ip - su1 = su1 + df(k) * pm(mk) - if ( abs ( sw - su1 ) < abs ( su1 ) * eps ) then - exit - end if - sw = su1 - end do - - s1f = ( -1.0D+00 ) ** m * su1 - - su1 = 0.0D+00 - do k = 1, nm - mk = m + 2 * ( k - 1 ) + ip - su1 = su1 + df(k) * pd(mk) - if ( abs ( sw - su1 ) < abs ( su1 ) * eps ) then - exit - end if - sw = su1 - end do - - s1d = ( -1.0D+00 ) ** m * su1 - - return -end -subroutine bernoa ( n, bn ) - -!*****************************************************************************80 -! -!! BERNOA computes the Bernoulli number Bn. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 11 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the index. -! -! Output, real ( kind = 8 ) BN, the value of the N-th Bernoulli number. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) bn(0:n) - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) m - real ( kind = 8 ) r - real ( kind = 8 ) s - - bn(0) = 1.0D+00 - bn(1) = -0.5D+00 - - do m = 2, n - s = - ( 1.0D+00 / ( m + 1.0D+00 ) - 0.5D+00 ) - do k = 2, m - 1 - r = 1.0D+00 - do j = 2, k - r = r * ( j + m - k ) / j - end do - s = s - r * bn(k) - end do - bn(m) = s - end do - - do m = 3, n, 2 - bn(m) = 0.0D+00 - end do - - return -end -subroutine bernob ( n, bn ) - -!*****************************************************************************80 -! -!! BERNOB computes the Bernoulli number Bn. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 11 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the index. -! -! Output, real ( kind = 8 ) BN, the value of the N-th Bernoulli number. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) bn(0:n) - integer ( kind = 4 ) k - integer ( kind = 4 ) m - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) s - real ( kind = 8 ) tpi - - tpi = 6.283185307179586D+00 - bn(0) = 1.0D+00 - bn(1) = -0.5D+00 - bn(2) = 1.0D+00 / 6.0D+00 - r1 = ( 2.0D+00 / tpi )**2 - - do m = 4, n, 2 - - r1 = - r1 * ( m - 1 ) * m / ( tpi * tpi ) - r2 = 1.0D+00 - - do k = 2, 10000 - s = ( 1.0D+00 / k ) ** m - r2 = r2 + s - if ( s < 1.0D-15 ) then - exit - end if - end do - - bn(m) = r1 * r2 - - end do - - return -end -subroutine beta ( p, q, bt ) - -!*****************************************************************************80 -! -!! BETA computes the Beta function B(p,q). -! -! Licensing: -! -! The original FORTRAN77 version of this routine is copyrighted by -! Shanjie Zhang and Jianming Jin. However, they give permission to -! incorporate this routine into a user program that the copyright -! is acknowledged. -! -! Modified: -! -! 12 March 2012 -! -! Author: -! -! Original FORTRAN77 version by Shanjie Zhang, Jianming Jin. -! FORTRAN90 version by John Burkardt. -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45 -! -! Parameters: -! -! Input, real ( kind = 8 ) P, Q, the parameters. -! 0 < P, 0 < Q. -! -! Output, real ( kind = 8 ) BT, the value of B(P,Q). -! - implicit none - - real ( kind = 8 ) bt - real ( kind = 8 ) gp - real ( kind = 8 ) gpq - real ( kind = 8 ) gq - real ( kind = 8 ) p - real ( kind = 8 ) ppq - real ( kind = 8 ) q - - call gamma ( p, gp ) - call gamma ( q, gq ) - ppq = p + q - call gamma ( ppq, gpq ) - bt = gp * gq / gpq - - return -end -subroutine bjndd ( n, x, bj, dj, fj ) - -!*****************************************************************************80 -! -!! BJNDD computes Bessel functions Jn(x) and first and second derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 11 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) BJ(N+1), DJ(N+1), FJ(N+1), the values of -! Jn(x), Jn'(x) and Jn''(x) in the last entries. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) bj(n+1) - real ( kind = 8 ) bs - real ( kind = 8 ) dj(n+1) - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) fj(n+1) - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) mt - integer ( kind = 4 ) nt - real ( kind = 8 ) x - - do nt = 1, 900 - mt = int ( 0.5D+00 * log10 ( 6.28D+00 * nt ) & - - nt * log10 ( 1.36D+00 * abs ( x ) / nt ) ) - if ( 20 < mt ) then - exit - end if - end do - - m = nt - bs = 0.0D+00 - f0 = 0.0D+00 - f1 = 1.0D-35 - do k = m, 0, -1 - f = 2.0D+00 * ( k + 1.0D+00 ) * f1 / x - f0 - if ( k <= n ) then - bj(k+1) = f - end if - if ( k == 2 * int ( k / 2 ) ) then - bs = bs + 2.0D+00 * f - end if - f0 = f1 - f1 = f - end do - - do k = 0, n - bj(k+1) = bj(k+1) / ( bs - f ) - end do - - dj(1) = -bj(2) - fj(1) = -1.0D+00 * bj(1) - dj(1) / x - do k = 1, n - dj(k+1) = bj(k) - k * bj(k+1) / x - fj(k+1) = ( k * k / ( x * x ) - 1.0D+00 ) * bj(k+1) - dj(k+1) / x - end do - - return -end -subroutine cbk ( m, n, c, cv, qt, ck, bk ) - -!*****************************************************************************80 -! -!! CBK computes coefficients for oblate radial functions with small argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 20 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... -! -! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... -! -! Input, real ( kind = 8 ) C, spheroidal parameter. -! -! Input, real ( kind = 8 ) CV, the characteristic value. -! -! Input, real ( kind = 8 ) QT, ? -! -! Input, real ( kind = 8 ) CK(*), ? -! -! Output, real ( kind = 8 ) BK(*), the coefficients. -! - implicit none - - real ( kind = 8 ) bk(200) - real ( kind = 8 ) c - real ( kind = 8 ) ck(200) - real ( kind = 8 ) cv - real ( kind = 8 ) eps - integer ( kind = 4 ) i - integer ( kind = 4 ) i1 - integer ( kind = 4 ) ip - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) n2 - integer ( kind = 4 ) nm - real ( kind = 8 ) qt - real ( kind = 8 ) r1 - real ( kind = 8 ) s1 - real ( kind = 8 ) sw - real ( kind = 8 ) t - real ( kind = 8 ) u(200) - real ( kind = 8 ) v(200) - real ( kind = 8 ) w(200) - - eps = 1.0D-14 - if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then - ip = 0 - else - ip = 1 - end if - nm = 25 + int ( 0.5D+00 * ( n - m ) + c ) - u(1) = 0.0D+00 - n2 = nm - 2 - do j = 2, n2 - u(j) = c * c - end do - - do j = 1, n2 - v(j) = ( 2.0D+00 * j - 1.0D+00 - ip ) & - * ( 2.0D+00 * ( j - m ) - ip ) + m * ( m - 1.0D+00 ) - cv - end do - - do j = 1, nm - 1 - w(j) = ( 2.0D+00 * j - ip ) * ( 2.0D+00 * j + 1.0D+00 - ip ) - end do - - if ( ip == 0 ) then - - do k = 0, n2 - 1 - - s1 = 0.0D+00 - i1 = k - m + 1 - - do i = i1, nm - if ( 0 <= i ) then - r1 = 1.0D+00 - do j = 1, k - r1 = r1 * ( i + m - j ) / j - end do - s1 = s1 + ck(i+1) * ( 2.0D+00 * i + m ) * r1 - if ( abs ( s1 - sw ) < abs ( s1 ) * eps ) then - exit - end if - sw = s1 - end if - end do - - bk(k+1) = qt * s1 - - end do - - else if ( ip == 1 ) then - - do k = 0, n2 - 1 - - s1 = 0.0D+00 - i1 = k - m + 1 - - do i = i1, nm - - if ( 0 <= i ) then - - r1 = 1.0D+00 - do j = 1, k - r1 = r1 * ( i + m - j ) / j - end do - - if ( 0 < i ) then - s1 = s1 + ck(i) * ( 2.0D+00 * i + m - 1 ) * r1 - end if - s1 = s1 - ck(i+1) * ( 2.0D+00 * i + m ) * r1 - if ( abs ( s1 - sw ) < abs ( s1 ) * eps ) then - exit - end if - sw = s1 - - end if - - end do - - bk(k+1) = qt * s1 - - end do - - end if - - w(1) = w(1) / v(1) - bk(1) = bk(1) / v(1) - do k = 2, n2 - t = v(k) - w(k-1) * u(k) - w(k) = w(k) / t - bk(k) = ( bk(k) - bk(k-1) * u(k) ) / t - end do - - do k = n2 - 1, 1, -1 - bk(k) = bk(k) - w(k) * bk(k+1) - end do - - return -end -subroutine cchg ( a, b, z, chg ) - -!*****************************************************************************80 -! -!! CCHG computes the confluent hypergeometric function. -! -! Discussion: -! -! This function computes the confluent hypergeometric function -! M(a,b,z) with real parameters a, b and complex argument z. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 26 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) A, B, parameter values. -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) CHG, the value of M(a,b,z). -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) a0 - real ( kind = 8 ) a1 - real ( kind = 8 ) b - real ( kind = 8 ) ba - complex ( kind = 8 ) cfac - complex ( kind = 8 ) chg - complex ( kind = 8 ) chg1 - complex ( kind = 8 ) chg2 - complex ( kind = 8 ) chw - complex ( kind = 8 ) ci - complex ( kind = 8 ) cr - complex ( kind = 8 ) cr1 - complex ( kind = 8 ) cr2 - complex ( kind = 8 ) crg - complex ( kind = 8 ) cs1 - complex ( kind = 8 ) cs2 - complex ( kind = 8 ) cy0 - complex ( kind = 8 ) cy1 - real ( kind = 8 ) g1 - real ( kind = 8 ) g2 - real ( kind = 8 ) g3 - integer ( kind = 4 ) i - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) la - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nl - integer ( kind = 4 ) ns - real ( kind = 8 ) phi - real ( kind = 8 ) pi - real ( kind = 8 ) x - real ( kind = 8 ) x0 - real ( kind = 8 ) y - complex ( kind = 8 ) z - complex ( kind = 8 ) z0 - - pi = 3.141592653589793D+00 - ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) - a0 = a - a1 = a - z0 = z - - if ( b == 0.0D+00 .or. b == - int ( abs ( b ) ) ) then - chg = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - else if ( a == 0.0D+00 .or. z == 0.0D+00 ) then - chg = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - else if ( a == -1.0D+00 ) then - chg = 1.0D+00 - z / b - else if ( a == b ) then - chg = exp ( z ) - else if ( a - b == 1.0D+00 ) then - chg = ( 1.0D+00 + z / b ) * exp ( z ) - else if ( a == 1.0D+00 .and. b == 2.0D+00 ) then - chg = ( exp ( z ) - 1.0D+00 ) / z - else if ( a == int ( a ) .and. a < 0.0D+00 ) then - m = int ( - a ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - chg = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, m - cr = cr * ( a + k - 1.0D+00 ) / k / ( b + k - 1.0D+00 ) * z - chg = chg + cr - end do - else - - x0 = real ( z, kind = 8 ) - if ( x0 < 0.0D+00 ) then - a = b - a - a0 = a - z = - z - end if - - if ( a < 2.0D+00 ) then - nl = 0 - else - nl = 1 - la = int ( a ) - a = a - la - 1.0D+00 - end if - - do n = 0, nl - - if ( 2.0D+00 <= a0 ) then - a = a + 1.0D+00 - end if - - if ( cdabs ( z ) < 20.0D+00 + abs ( b ) .or. a < 0.0D+00 ) then - - chg = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - crg = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do j = 1, 500 - crg = crg * ( a + j - 1.0D+00 ) / ( j * ( b + j - 1.0D+00 ) ) * z - chg = chg + crg - if ( abs ( ( chg - chw ) / chg ) < 1.0D-15 ) then - exit - end if - chw = chg - end do - - else - - call gamma ( a, g1 ) - call gamma ( b, g2 ) - ba = b - a - call gamma ( ba, g3 ) - cs1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cs2 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr2 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - - do i = 1, 8 - cr1 = - cr1 * ( a + i - 1.0D+00 ) * ( a - b + i ) / ( z * i ) - cr2 = cr2 * ( b - a + i - 1.0D+00 ) * ( i - a ) / ( z * i ) - cs1 = cs1 + cr1 - cs2 = cs2 + cr2 - end do - - x = real ( z, kind = 8 ) - y = imag ( z ) - - if ( x == 0.0D+00 .and. 0.0D+00 <= y ) then - phi = 0.5D+00 * pi - else if ( x == 0.0D+00 .and. y <= 0.0D+00 ) then - phi = -0.5D+00 * pi - else - phi = atan ( y / x ) - end if - - if ( -1.5D+00 * pi < phi .and. phi <= -0.5 * pi ) then - ns = -1 - else if ( -0.5D+00 * pi < phi .and. phi < 1.5D+00 * pi ) then - ns = 1 - end if - - if ( y == 0.0D+00 ) then - cfac = cos ( pi * a ) - else - cfac = exp ( ns * ci * pi * a ) - end if - - chg1 = g2 / g3 * z ** ( - a ) * cfac * cs1 - chg2 = g2 / g1 * exp ( z ) * z ** ( a - b ) * cs2 - chg = chg1 + chg2 - - end if - - if ( n == 0 ) then - cy0 = chg - else if ( n == 1 ) then - cy1 = chg - end if - - end do - - if ( 2.0D+00 <= a0 ) then - do i = 1, la - 1 - chg = ( ( 2.0D+00 * a - b + z ) * cy1 + ( b - a ) * cy0 ) / a - cy0 = cy1 - cy1 = chg - a = a + 1.0D+00 - end do - end if - - if ( x0 < 0.0D+00 ) then - chg = chg * exp ( - z ) - end if - - end if - - a = a1 - z = z0 - - return -end -subroutine cerf ( z, cer, cder ) - -!*****************************************************************************80 -! -!! CERF computes the error function and derivative for a complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 25 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, complex ( kind = 8 ), the argument. -! -! Output, complex ( kind = 8 ) CER, CDER, the values of erf(z) and erf'(z). -! - implicit none - - real ( kind = 8 ) c0 - complex ( kind = 8 ) cder - complex ( kind = 8 ) cer - real ( kind = 8 ) cs - real ( kind = 8 ) ei1 - real ( kind = 8 ) ei2 - real ( kind = 8 ) eps - real ( kind = 8 ) er - real ( kind = 8 ) er0 - real ( kind = 8 ) er1 - real ( kind = 8 ) er2 - real ( kind = 8 ) eri - real ( kind = 8 ) err - integer ( kind = 4 ) k - integer ( kind = 4 ) n - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) ss - real ( kind = 8 ) w - real ( kind = 8 ) w1 - real ( kind = 8 ) w2 - real ( kind = 8 ) x - real ( kind = 8 ) x2 - real ( kind = 8 ) y - complex ( kind = 8 ) z - - eps = 1.0D-12 - pi = 3.141592653589793D+00 - x = real ( z, kind = 8 ) - y = imag ( z ) - x2 = x * x - - if ( x <= 3.5D+00 ) then - - er = 1.0D+00 - r = 1.0D+00 - do k = 1, 100 - r = r * x2 / ( k + 0.5D+00 ) - er = er + r - if ( abs ( er - w ) <= eps * abs ( er ) ) then - exit - end if - w = er - end do - - c0 = 2.0D+00 / sqrt ( pi ) * x * exp ( - x2 ) - er0 = c0 * er - - else - - er = 1.0D+00 - r = 1.0D+00 - do k = 1, 12 - r = - r * ( k - 0.5D+00 ) / x2 - er = er + r - end do - c0 = exp ( - x2 ) / ( x * sqrt ( pi ) ) - er0 = 1.0D+00 - c0 * er - - end if - - if ( y == 0.0D+00 ) then - - err = er0 - eri = 0.0D+00 - - else - - cs = cos ( 2.0D+00 * x * y ) - ss = sin ( 2.0D+00 * x * y ) - er1 = exp ( - x2 ) * ( 1.0D+00 - cs ) / ( 2.0D+00 * pi * x ) - ei1 = exp ( - x2 ) * ss / ( 2.0D+00 * pi * x ) - er2 = 0.0D+00 - do n = 1, 100 - er2 = er2 + exp ( - 0.25D+00 * n * n ) & - / ( n * n + 4.0D+00 * x2 ) * ( 2.0D+00 * x & - - 2.0D+00 * x * cosh ( n * y ) * cs & - + n * sinh ( n * y ) * ss ) - if ( abs ( ( er2 - w1 ) / er2 ) < eps ) then - exit - end if - w1 = er2 - end do - - c0 = 2.0D+00 * exp ( - x2 ) / pi - err = er0 + er1 + c0 * er2 - ei2 = 0.0D+00 - do n = 1, 100 - ei2 = ei2 + exp ( - 0.25D+00 * n * n ) & - / ( n * n + 4.0D+00 * x2 ) * ( 2.0D+00 * x & - * cosh ( n * y ) * ss + n * sinh ( n * y ) * cs ) - if ( abs ( ( ei2 - w2 ) / ei2 ) < eps ) then - exit - end if - w2 = ei2 - end do - - eri = ei1 + c0 * ei2 - - end if - - cer = cmplx ( err, eri, kind = 8 ) - cder = 2.0D+00 / sqrt ( pi ) * exp ( - z * z ) - - return -end -subroutine cerror ( z, cer ) - -!*****************************************************************************80 -! -!! CERROR computes the error function for a complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 15 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) CER, the function value. -! - implicit none - - real ( kind = 8 ) a0 - complex ( kind = 8 ) c0 - complex ( kind = 8 ) cer - complex ( kind = 8 ) cl - complex ( kind = 8 ) cr - complex ( kind = 8 ) cs - integer ( kind = 4 ) k - real ( kind = 8 ) pi - complex ( kind = 8 ) z - complex ( kind = 8 ) z1 - - a0 = abs ( z ) - c0 = exp ( - z * z ) - pi = 3.141592653589793D+00 - z1 = z - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - z1 = - z - end if - - if ( a0 <= 5.8D+00 ) then - - cs = z1 - cr = z1 - do k = 1, 120 - cr = cr * z1 * z1 / ( k + 0.5D+00 ) - cs = cs + cr - if ( abs ( cr / cs ) < 1.0D-15 ) then - exit - end if - end do - - cer = 2.0D+00 * c0 * cs / sqrt ( pi ) - - else - - cl = 1.0D+00 / z1 - cr = cl - do k = 1, 13 - cr = -cr * ( k - 0.5D+00 ) / ( z1 * z1 ) - cl = cl + cr - if ( abs ( cr / cl ) < 1.0D-15 ) then - exit - end if - end do - - cer = 1.0D+00 - c0 * cl / sqrt ( pi ) - - end if - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - cer = -cer - end if - - return -end -subroutine cerzo ( nt, zo ) - -!*****************************************************************************80 -! -!! CERZO evaluates the complex zeros of the error function. -! -! Discussion: -! -! The modified Newton method is used. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 15 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) NT, the number of zeros. -! -! Output, complex ( kind = 8 ) ZO(NT), the zeros. -! - implicit none - - integer ( kind = 4 ) nt - - integer ( kind = 4 ) i - integer ( kind = 4 ) it - integer ( kind = 4 ) j - integer ( kind = 4 ) nr - real ( kind = 8 ) pi - real ( kind = 8 ) pu - real ( kind = 8 ) pv - real ( kind = 8 ) px - real ( kind = 8 ) py - real ( kind = 8 ) w - real ( kind = 8 ) w0 - complex ( kind = 8 ) z - complex ( kind = 8 ) zd - complex ( kind = 8 ) zf - complex ( kind = 8 ) zfd - complex ( kind = 8 ) zgd - complex ( kind = 8 ) zo(nt) - complex ( kind = 8 ) zp - complex ( kind = 8 ) zq - complex ( kind = 8 ) zw - - pi = 3.141592653589793D+00 - - do nr = 1, nt - - pu = sqrt ( pi * ( 4.0D+00 * nr - 0.5D+00 ) ) - pv = pi * sqrt ( 2.0D+00 * nr - 0.25D+00 ) - px = 0.5D+00 * pu - 0.5D+00 * log ( pv ) / pu - py = 0.5D+00 * pu + 0.5D+00 * log ( pv ) / pu - z = cmplx ( px, py, kind = 8 ) - it = 0 - - do - - it = it + 1 - call cerf ( z, zf, zd ) - zp = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do i = 1, nr - 1 - zp = zp * ( z - zo(i) ) - end do - zfd = zf / zp - - zq = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - do i = 1, nr - 1 - zw = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do j = 1, nr - 1 - if ( j /= i ) then - zw = zw * ( z - zo(j) ) - end if - end do - zq = zq + zw - end do - - zgd = ( zd - zq * zfd ) / zp - z = z - zfd / zgd - w0 = w - w = abs ( z ) - - if ( 50 < it .or. abs ( ( w - w0 ) / w ) <= 1.0D-11 ) then - exit - end if - - end do - - zo(nr) = z - - end do - - return -end -subroutine cfc ( z, zf, zd ) - -!*****************************************************************************80 -! -!! CFC computes the complex Fresnel integral C(z) and C'(z). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 26 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) ZF, ZD, the values of C(z) and C'(z). -! - implicit none - - complex ( kind = 8 ) c - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf0 - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cg - complex ( kind = 8 ) cr - real ( kind = 8 ) eps - integer ( kind = 4 ) k - integer ( kind = 4 ) m - real ( kind = 8 ) pi - real ( kind = 8 ) w0 - real ( kind = 8 ) wa - real ( kind = 8 ) wa0 - complex ( kind = 8 ) z - complex ( kind = 8 ) z0 - complex ( kind = 8 ) zd - complex ( kind = 8 ) zf - complex ( kind = 8 ) zp - complex ( kind = 8 ) zp2 - - eps = 1.0D-14 - pi = 3.141592653589793D+00 - w0 = abs ( z ) - zp = 0.5D+00 * pi * z * z - zp2 = zp * zp - z0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - - if ( z == z0 ) then - - c = z0 - - else if ( w0 <= 2.5D+00 ) then - - cr = z - c = cr - do k = 1, 80 - cr = -0.5D+00 * cr * ( 4.0D+00 * k - 3.0D+00 ) & - / k / ( 2.0D+00 * k - 1.0D+00 ) & - / ( 4.0D+00 * k + 1.0D+00 ) * zp2 - c = c + cr - wa = abs ( c ) - if ( abs ( ( wa - wa0 ) / wa ) < eps .and. 10 < k ) then - exit - end if - wa0 = wa - end do - - else if ( 2.5D+00 < w0 .and. w0 < 4.5D+00 ) then - - m = 85 - c = z0 - cf1 = z0 - cf0 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) - do k = m, 0, -1 - cf = ( 2.0D+00 * k + 3.0D+00 ) * cf0 / zp - cf1 - if ( k == int ( k / 2 ) * 2 ) then - c = c + cf - end if - cf1 = cf0 - cf0 = cf - end do - c = sqrt ( 2.0D+00 / ( pi * zp ) ) * sin ( zp ) / cf * c - - else - - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 20 - cr = - 0.25D+00 * cr * ( 4.0D+00 * k - 1.0D+00 ) & - * ( 4.0D+00 * k - 3.0D+00 ) / zp2 - cf = cf + cr - end do - cr = 1.0D+00 / ( pi * z * z ) - cg = cr - do k = 1, 12 - cr = - 0.25D+00 * cr * ( 4.0D+00 * k + 1.0D+00 ) & - * ( 4.0D+00 * k - 1.0D+00 ) / zp2 - cg = cg + cr - end do - c = 0.5D+00 + ( cf * sin ( zp ) - cg * cos ( zp ) ) / ( pi * z ) - - end if - - zf = c - zd = cos ( 0.5D+00 * pi * z * z ) - - return -end -subroutine cfs ( z, zf, zd ) - -!*****************************************************************************80 -! -!! CFS computes the complex Fresnel integral S(z) and S'(z). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 24 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) ZF, ZD, the values of S(z) and S'(z). -! - implicit none - - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf0 - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cg - complex ( kind = 8 ) cr - real ( kind = 8 ) eps - integer ( kind = 4 ) k - integer ( kind = 4 ) m - real ( kind = 8 ) pi - complex ( kind = 8 ) s - real ( kind = 8 ) w0 - real ( kind = 8 ) wb - real ( kind = 8 ) wb0 - complex ( kind = 8 ) z - complex ( kind = 8 ) z0 - complex ( kind = 8 ) zd - complex ( kind = 8 ) zf - complex ( kind = 8 ) zp - complex ( kind = 8 ) zp2 - - eps = 1.0D-14 - pi = 3.141592653589793D+00 - w0 = abs ( z ) - zp = 0.5D+00 * pi * z * z - zp2 = zp * zp - z0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - - if ( z == z0 ) then - - s = z0 - - else if ( w0 <= 2.5D+00 ) then - - s = z * zp / 3.0D+00 - cr = s - do k = 1, 80 - cr = -0.5D+00 * cr * ( 4.0D+00 * k - 1.0D+00 ) / k & - / ( 2.0D+00 * k + 1.0D+00 ) & - / ( 4.0D+00 * k + 3.0D+00 ) * zp2 - s = s + cr - wb = abs ( s ) - if ( abs ( wb - wb0 ) < eps .and. 10 < k ) then - exit - end if - wb0 = wb - end do - - else if ( 2.5D+00 < w0 .and. w0 < 4.5D+00 ) then - - m = 85 - s = z0 - cf1 = z0 - cf0 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) - do k = m, 0, -1 - cf = ( 2.0D+00 * k + 3.0D+00 ) * cf0 / zp - cf1 - if ( k /= int ( k / 2 ) * 2 ) then - s = s + cf - end if - cf1 = cf0 - cf0 = cf - end do - s = sqrt ( 2.0D+00 / ( pi * zp ) ) * sin ( zp ) / cf * s - - else - - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 20 - cr = -0.25D+00 * cr * ( 4.0D+00 * k - 1.0D+00 ) & - * ( 4.0D+00 * k - 3.0D+00 ) / zp2 - cf = cf + cr - end do - cr = 1.0D+00 / ( pi * z * z ) - cg = cr - do k = 1, 12 - cr = -0.25D+00 * cr * ( 4.0D+00 * k + 1.0D+00 ) & - * ( 4.0D+00 * k - 1.0D+00 ) / zp2 - cg = cg + cr - end do - s = 0.5D+00 - ( cf * cos ( zp ) + cg * sin ( zp ) ) / ( pi * z ) - - end if - - zf = s - zd = sin ( 0.5D+00 * pi * z * z ) - - return -end -subroutine cgama ( x, y, kf, gr, gi ) - -!*****************************************************************************80 -! -!! CGAMA computes the Gamma function for complex argument. -! -! Discussion: -! -! This procedcure computes the gamma function â(z) or ln[â(z)] -! for a complex argument -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 26 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, Y, the real and imaginary parts of -! the argument Z. -! -! Input, integer ( kind = 4 ) KF, the function code. -! 0 for ln[â(z)] -! 1 for â(z) -! -! Output, real ( kind = 8 ) GR, GI, the real and imaginary parts of -! the selected function. -! - implicit none - - real ( kind = 8 ), save, dimension ( 10 ) :: a = (/ & - 8.333333333333333D-02, -2.777777777777778D-03, & - 7.936507936507937D-04, -5.952380952380952D-04, & - 8.417508417508418D-04, -1.917526917526918D-03, & - 6.410256410256410D-03, -2.955065359477124D-02, & - 1.796443723688307D-01, -1.39243221690590D+00 /) - real ( kind = 8 ) g0 - real ( kind = 8 ) gi - real ( kind = 8 ) gi1 - real ( kind = 8 ) gr - real ( kind = 8 ) gr1 - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) kf - integer ( kind = 4 ) na - real ( kind = 8 ) pi - real ( kind = 8 ) si - real ( kind = 8 ) sr - real ( kind = 8 ) t - real ( kind = 8 ) th - real ( kind = 8 ) th1 - real ( kind = 8 ) th2 - real ( kind = 8 ) x - real ( kind = 8 ) x0 - real ( kind = 8 ) x1 - real ( kind = 8 ) y - real ( kind = 8 ) y1 - real ( kind = 8 ) z1 - real ( kind = 8 ) z2 - - pi = 3.141592653589793D+00 - - if ( y == 0.0D+00 .and. x == int ( x ) .and. x <= 0.0D+00 ) then - gr = 1.0D+300 - gi = 0.0D+00 - return - else if ( x < 0.0D+00 ) then - x1 = x - y1 = y - x = -x - y = -y - end if - - x0 = x - - if ( x <= 7.0D+00 ) then - na = int ( 7 - x ) - x0 = x + na - end if - - z1 = sqrt ( x0 * x0 + y * y ) - th = atan ( y / x0 ) - gr = ( x0 - 0.5D+00 ) * log ( z1 ) - th * y - x0 & - + 0.5D+00 * log ( 2.0D+00 * pi ) - gi = th * ( x0 - 0.5D+00 ) + y * log ( z1 ) - y - - do k = 1, 10 - t = z1 ** ( 1 - 2 * k ) - gr = gr + a(k) * t * cos ( ( 2.0D+00 * k - 1.0D+00 ) * th ) - gi = gi - a(k) * t * sin ( ( 2.0D+00 * k - 1.0D+00 ) * th ) - end do - - if ( x <= 7.0D+00 ) then - gr1 = 0.0D+00 - gi1 = 0.0D+00 - do j = 0, na - 1 - gr1 = gr1 + 0.5D+00 * log ( ( x + j ) ** 2 + y * y ) - gi1 = gi1 + atan ( y / ( x + j ) ) - end do - gr = gr - gr1 - gi = gi - gi1 - end if - - if ( x1 < 0.0D+00 ) then - z1 = sqrt ( x * x + y * y ) - th1 = atan ( y / x ) - sr = - sin ( pi * x ) * cosh ( pi * y ) - si = - cos ( pi * x ) * sinh ( pi * y ) - z2 = sqrt ( sr * sr + si * si ) - th2 = atan ( si / sr ) - if ( sr < 0.0D+00 ) then - th2 = pi + th2 - end if - gr = log ( pi / ( z1 * z2 ) ) - gr - gi = - th1 - th2 - gi - x = x1 - y = y1 - end if - - if ( kf == 1 ) then - g0 = exp ( gr ) - gr = g0 * cos ( gi ) - gi = g0 * sin ( gi ) - end if - - return -end -subroutine ch12n ( n, z, nm, chf1, chd1, chf2, chd2 ) - -!*****************************************************************************80 -! -!! CH12N computes Hankel functions of first and second kinds, complex argument. -! -! Discussion: -! -! Both the Hankel functions and their derivatives are computed. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 26 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of the functions. -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, complex ( kind = 8 ) CHF1(0:n), CHD1(0:n), CHF2(0:n), CHD2(0:n), -! the values of Hn(1)(z), Hn(1)'(z), Hn(2)(z), Hn(2)'(z). -! - implicit none - - integer ( kind = 4 ) n - - complex ( kind = 8 ) cbi(0:250) - complex ( kind = 8 ) cbj(0:250) - complex ( kind = 8 ) cbk(0:250) - complex ( kind = 8 ) cby(0:250) - complex ( kind = 8 ) cdi(0:250) - complex ( kind = 8 ) cdj(0:250) - complex ( kind = 8 ) cdk(0:250) - complex ( kind = 8 ) cdy(0:250) - complex ( kind = 8 ) chd1(0:n) - complex ( kind = 8 ) chd2(0:n) - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cfac - complex ( kind = 8 ) chf1(0:n) - complex ( kind = 8 ) chf2(0:n) - complex ( kind = 8 ) ci - integer ( kind = 4 ) k - integer ( kind = 4 ) nm - real ( kind = 8 ) pi - complex ( kind = 8 ) z - complex ( kind = 8 ) zi - - ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) - pi = 3.141592653589793D+00 - - if ( imag ( z ) < 0.0D+00 ) then - - call cjynb ( n, z, nm, cbj, cdj, cby, cdy ) - - do k = 0, nm - chf1(k) = cbj(k) + ci * cby(k) - chd1(k) = cdj(k) + ci * cdy(k) - end do - - zi = ci * z - call ciknb ( n, zi, nm, cbi, cdi, cbk, cdk ) - cfac = -2.0D+00 / ( pi * ci ) - - do k = 0, nm - chf2(k) = cfac * cbk(k) - chd2(k) = cfac * ci * cdk(k) - cfac = cfac * ci - end do - - else if ( 0.0D+00 < imag ( z ) ) then - - zi = - ci * z - call ciknb ( n, zi, nm, cbi, cdi, cbk, cdk ) - cf1 = -ci - cfac = 2.0D+00 / ( pi * ci ) - - do k = 0, nm - chf1(k) = cfac * cbk(k) - chd1(k) = -cfac * ci * cdk(k) - cfac = cfac * cf1 - end do - - call cjynb ( n, z, nm, cbj, cdj, cby, cdy ) - - do k = 0, nm - chf2(k) = cbj(k) - ci * cby(k) - chd2(k) = cdj(k) - ci * cdy(k) - end do - - else - - call cjynb ( n, z, nm, cbj, cdj, cby, cdy ) - - do k = 0, nm - chf1(k) = cbj(k) + ci * cby(k) - chd1(k) = cdj(k) + ci * cdy(k) - chf2(k) = cbj(k) - ci * cby(k) - chd2(k) = cdj(k) - ci * cdy(k) - end do - - end if - - return -end -subroutine chgm ( a, b, x, hg ) - -!*****************************************************************************80 -! -!! CHGM computes the confluent hypergeometric function M(a,b,x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 27 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) A, B, parameters. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) HG, the value of M(a,b,x). -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) a0 - real ( kind = 8 ) a1 - real ( kind = 8 ) b - real ( kind = 8 ) hg - real ( kind = 8 ) hg1 - real ( kind = 8 ) hg2 - integer ( kind = 4 ) i - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) la - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nl - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) rg - real ( kind = 8 ) sum1 - real ( kind = 8 ) sum2 - real ( kind = 8 ) ta - real ( kind = 8 ) tb - real ( kind = 8 ) tba - real ( kind = 8 ) x - real ( kind = 8 ) x0 - real ( kind = 8 ) xg - real ( kind = 8 ) y0 - real ( kind = 8 ) y1 - - pi = 3.141592653589793D+00 - a0 = a - a1 = a - x0 = x - hg = 0.0D+00 - - if ( b == 0.0D+00 .or. b == - abs ( int ( b ) ) ) then - hg = 1.0D+300 - else if ( a == 0.0D+00 .or. x == 0.0D+00 ) then - hg = 1.0D+00 - else if ( a == -1.0D+00 ) then - hg = 1.0D+00 - x / b - else if ( a == b ) then - hg = exp ( x ) - else if ( a - b == 1.0D+00 ) then - hg = ( 1.0D+00 + x / b ) * exp ( x ) - else if ( a == 1.0D+00 .and. b == 2.0D+00 ) then - hg = ( exp ( x ) - 1.0D+00 ) / x - else if ( a == int ( a ) .and. a < 0.0D+00 ) then - m = int ( - a ) - r = 1.0D+00 - hg = 1.0D+00 - do k = 1, m - r = r * ( a + k - 1.0D+00 ) / k / ( b + k - 1.0D+00 ) * x - hg = hg + r - end do - end if - - if ( hg /= 0.0D+00 ) then - return - end if - - if ( x < 0.0D+00 ) then - a = b - a - a0 = a - x = abs ( x ) - end if - - if ( a < 2.0D+00 ) then - nl = 0 - end if - - if ( 2.0D+00 <= a ) then - nl = 1 - la = int ( a ) - a = a - la - 1.0D+00 - end if - - do n = 0, nl - - if ( 2.0D+00 <= a0 ) then - a = a + 1.0D+00 - end if - - if ( x <= 30.0D+00 + abs ( b ) .or. a < 0.0D+00 ) then - - hg = 1.0D+00 - rg = 1.0D+00 - do j = 1, 500 - rg = rg * ( a + j - 1.0D+00 ) & - / ( j * ( b + j - 1.0D+00 ) ) * x - hg = hg + rg - if ( abs ( rg / hg ) < 1.0D-15 ) then - exit - end if - end do - - else - - call gamma ( a, ta ) - call gamma ( b, tb ) - xg = b - a - call gamma ( xg, tba ) - sum1 = 1.0D+00 - sum2 = 1.0D+00 - r1 = 1.0D+00 - r2 = 1.0D+00 - do i = 1, 8 - r1 = - r1 * ( a + i - 1.0D+00 ) * ( a - b + i ) / ( x * i ) - r2 = - r2 * ( b - a + i - 1.0D+00 ) * ( a - i ) / ( x * i ) - sum1 = sum1 + r1 - sum2 = sum2 + r2 - end do - hg1 = tb / tba * x ** ( - a ) * cos ( pi * a ) * sum1 - hg2 = tb / ta * exp ( x ) * x ** ( a - b ) * sum2 - hg = hg1 + hg2 - - end if - - if ( n == 0 ) then - y0 = hg - else if ( n == 1 ) then - y1 = hg - end if - - end do - - if ( 2.0D+00 <= a0 ) then - do i = 1, la - 1 - hg = ( ( 2.0D+00 * a - b + x ) * y1 + ( b - a ) * y0 ) / a - y0 = y1 - y1 = hg - a = a + 1.0D+00 - end do - end if - - if ( x0 < 0.0D+00 ) then - hg = hg * exp ( x0 ) - end if - - a = a1 - x = x0 - - return -end -subroutine chgu ( a, b, x, hu, md ) - -!*****************************************************************************80 -! -!! CHGU computes the confluent hypergeometric function U(a,b,x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 27 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) A, B, parameters. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) HU, U(a,b,x). -! -! Output, integer ( kind = 4 ) MD, the method code. -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) a00 - real ( kind = 8 ) aa - real ( kind = 8 ) b - real ( kind = 8 ) b00 - logical bl1 - logical bl2 - logical bl3 - logical bn - real ( kind = 8 ) hu - real ( kind = 8 ) hu1 - integer ( kind = 4 ) id - integer ( kind = 4 ) id1 - logical il1 - logical il2 - logical il3 - integer ( kind = 4 ) md - real ( kind = 8 ) x - - aa = a - b + 1.0D+00 - il1 = a == int ( a ) .and. a <= 0.0D+00 - il2 = aa == int ( aa ) .and. aa <= 0.0D+00 - il3 = abs ( a * ( a - b + 1.0D+00 ) ) / x <= 2.0D+00 - bl1 = x <= 5.0D+00 .or. ( x <= 10.0D+00 .and. a <= 2.0D+00 ) - bl2 = ( 5.0D+00 < x .and. x <= 12.5D+00 ) .and. & - ( 1.0D+00 <= a .and. a + 4.0D+00 <= b ) - bl3 = 12.5D+00 < x .and. 5.0D+00 <= a .and. a + 5.0D+00 <= b - bn = b == int ( b ) .and. b .ne. 0.0D+00 - id1 = -100 - - if ( b .ne. int ( b ) ) then - call chgus ( a, b, x, hu, id1 ) - md = 1 - if ( 6 <= id1 ) then - return - end if - hu1 = hu - end if - - if ( il1 .or. il2 .or. il3 ) then - call chgul ( a, b, x, hu, id ) - md = 2 - if ( 6 <= id ) then - return - end if - if ( id < id1 ) then - md = 1 - id = id1 - hu = hu1 - end if - end if - - if ( 0.0D+00 <= a ) then - if ( bn .and. ( bl1 .or. bl2 .or. bl3 ) ) then - call chgubi ( a, b, x, hu, id ) - md = 3 - else - call chguit ( a, b, x, hu, id ) - md = 4 - end if - else - if ( b <= a ) then - a00 = a - b00 = b - a = a - b + 1.0D+00 - b = 2.0D+00 - b - call chguit ( a, b, x, hu, id ) - hu = x ** ( 1.0D+00 - b00 ) * hu - a = a00 - b = b00 - md = 4 - else if ( bn .and. ( .not. il1 ) ) then - call chgubi ( a, b, x, hu, id ) - md = 3 - end if - end if - - if ( id < 6 ) then - write ( *, '(a)' ) ' ' - write ( *, '(a)' ) 'CHGU - Warning!' - write ( *, '(a)' ) ' Accurate results were not obtained.' - end if - - return -end -subroutine chgubi ( a, b, x, hu, id ) - -!*****************************************************************************80 -! -!! CHGUBI: confluent hypergeometric function with integer argument B. -! -! Discussion: -! -! This procedure computes the confluent hypergeometric function -! U(a,b,x) with integer ( kind = 4 ) b ( b = ñ1,ñ2,... ) -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 31 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) A, B, parameters. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) HU, the value of U(a,b,x). -! -! Output, integer ( kind = 4 ) ID, the estimated number of significant -! digits. -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) a0 - real ( kind = 8 ) a1 - real ( kind = 8 ) a2 - real ( kind = 8 ) b - real ( kind = 8 ) da1 - real ( kind = 8 ) da2 - real ( kind = 8 ) db1 - real ( kind = 8 ) db2 - real ( kind = 8 ) el - real ( kind = 8 ) ga - real ( kind = 8 ) ga1 - real ( kind = 8 ) h0 - real ( kind = 8 ) hm1 - real ( kind = 8 ) hm2 - real ( kind = 8 ) hm3 - real ( kind = 8 ) hmax - real ( kind = 8 ) hmin - real ( kind = 8 ) hu - real ( kind = 8 ) hu1 - real ( kind = 8 ) hu2 - real ( kind = 8 ) hw - integer ( kind = 4 ) id - integer ( kind = 4 ) id1 - integer ( kind = 4 ) id2 - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) n - real ( kind = 8 ) ps - real ( kind = 8 ) r - real ( kind = 8 ) rn - real ( kind = 8 ) rn1 - real ( kind = 8 ) s0 - real ( kind = 8 ) s1 - real ( kind = 8 ) s2 - real ( kind = 8 ) sa - real ( kind = 8 ) sb - real ( kind = 8 ) ua - real ( kind = 8 ) ub - real ( kind = 8 ) x - - id = - 100 - el = 0.5772156649015329D+00 - n = int ( abs ( b - 1 ) ) - rn1 = 1.0D+00 - rn = 1.0D+00 - do j = 1, n - rn = rn * j - if ( j == n - 1 ) then - rn1 = rn - end if - end do - - call psi ( a, ps ) - call gamma ( a, ga ) - - if ( 0.0D+00 < b ) then - a0 = a - a1 = a - n - a2 = a1 - call gamma ( a1, ga1 ) - ua = ( - 1 ) ** ( n - 1 ) / ( rn * ga1 ) - ub = rn1 / ga * x ** ( - n ) - else - a0 = a + n - a1 = a0 - a2 = a - call gamma ( a1, ga1 ) - ua = ( - 1 ) ** ( n - 1 ) / ( rn * ga ) * x ** n - ub = rn1 / ga1 - end if - - hm1 = 1.0D+00 - r = 1.0D+00 - hmax = 0.0D+00 - hmin = 1.0D+300 - - do k = 1, 150 - r = r * ( a0 + k - 1.0D+00 ) * x / ( ( n + k ) * k ) - hm1 = hm1 + r - hu1 = abs ( hm1 ) - hmax = max ( hmax, hu1 ) - hmin = min ( hmin, hu1 ) - if ( abs ( hm1 - h0 ) < abs ( hm1 ) * 1.0D-15 ) then - exit - end if - h0 = hm1 - end do - - da1 = log10 ( hmax ) - if ( hmin /= 0.0D+00 ) then - da2 = log10 ( hmin ) - end if - id = 15 - int ( abs ( da1 - da2 ) ) - hm1 = hm1 * log ( x ) - s0 = 0.0D+00 - do m = 1, n - if ( 0.0D+00 <= b ) then - s0 = s0 - 1.0D+00 / m - else - s0 = s0 + ( 1.0D+00 - a ) / ( m * ( a + m - 1.0D+00 ) ) - end if - end do - hm2 = ps + 2.0D+00 * el + s0 - r = 1.0D+00 - hmax = 0.0D+00 - hmin = 1.0D+300 - do k = 1, 150 - s1 = 0.0D+00 - s2 = 0.0D+00 - if ( 0.0D+00 < b ) then - do m = 1, k - s1 = s1 - ( m + 2.0D+00 * a - 2.0D+00 ) / ( m * ( m + a - 1.0D+00 ) ) - end do - do m = 1, n - s2 = s2 + 1.0D+00 / ( k + m ) - end do - else - do m = 1, k + n - s1 = s1 + ( 1.0D+00 - a ) / ( m * ( m + a - 1.0D+00 ) ) - end do - do m = 1, k - s2 = s2 + 1.0D+00 / m - end do - end if - hw = 2.0D+00 * el + ps + s1 - s2 - r = r * ( a0 + k - 1.0D+00 ) * x / ( ( n + k ) * k ) - hm2 = hm2 + r * hw - hu2 = abs ( hm2 ) - hmax = max ( hmax, hu2 ) - hmin = min ( hmin, hu2 ) - - if ( abs ( ( hm2 - h0 ) / hm2 ) < 1.0D-15 ) then - exit - end if - - h0 = hm2 - - end do - - db1 = log10 ( hmax ) - if ( hmin /= 0.0D+00 ) then - db2 = log10 ( hmin ) - end if - id1 = 15 - int ( abs ( db1 - db2 ) ) - id = min ( id, id1 ) - - if ( n == 0 ) then - hm3 = 0.0D+00 - else - hm3 = 1.0D+00 - end if - - r = 1.0D+00 - do k = 1, n - 1 - r = r * ( a2 + k - 1.0D+00 ) / ( ( k - n ) * k ) * x - hm3 = hm3 + r - end do - - sa = ua * ( hm1 + hm2 ) - sb = ub * hm3 - hu = sa + sb - - if ( sa /= 0.0D+00 ) then - id1 = int ( log10 ( abs ( sa ) ) ) - end if - - if ( hu /= 0.0D+00 ) then - id2 = int ( log10 ( abs ( hu ) ) ) - end if - - if ( sa * sb < 0.0D+00 ) then - id = id - abs ( id1 - id2 ) - end if - - return -end -subroutine chguit ( a, b, x, hu, id ) - -!*****************************************************************************80 -! -!! CHGUIT computes the hypergeometric function using Gauss-Legendre integration. -! -! Discussion: -! -! This procedure computes the hypergeometric function U(a,b,x) by -! using Gaussian-Legendre integration (n = 60) -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 22 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, double precision A, B, parameters. -! -! Input, double precision X, the argument. -! -! Output, double precision HU, U(a,b,z). -! -! Output, integer ID, the estimated number of significant digits. -! - implicit none - - double precision a - double precision a1 - double precision b - double precision b1 - double precision c - double precision d - double precision f1 - double precision f2 - double precision g - double precision ga - double precision hu - double precision hu0 - double precision hu1 - double precision hu2 - integer id - integer j - integer k - integer m - double precision s - double precision, save, dimension ( 30 ) :: t = (/ & - 0.259597723012478D-01, 0.778093339495366D-01, & - 0.129449135396945D+00, 0.180739964873425D+00, & - 0.231543551376029D+00, 0.281722937423262D+00, & - 0.331142848268448D+00, 0.379670056576798D+00, & - 0.427173741583078D+00, 0.473525841761707D+00, & - 0.518601400058570D+00, 0.562278900753945D+00, & - 0.604440597048510D+00, 0.644972828489477D+00, & - 0.683766327381356D+00, 0.720716513355730D+00, & - 0.755723775306586D+00, 0.788693739932264D+00, & - 0.819537526162146D+00, 0.848171984785930D+00, & - 0.874519922646898D+00, 0.898510310810046D+00, & - 0.920078476177628D+00, 0.939166276116423D+00, & - 0.955722255839996D+00, 0.969701788765053D+00, & - 0.981067201752598D+00, 0.989787895222222D+00, & - 0.995840525118838D+00, 0.999210123227436D+00 /) - double precision t1 - double precision t2 - double precision t3 - double precision t4 - double precision, save, dimension ( 30 ) :: w = (/ & - 0.519078776312206D-01, 0.517679431749102D-01, & - 0.514884515009810D-01, 0.510701560698557D-01, & - 0.505141845325094D-01, 0.498220356905502D-01, & - 0.489955754557568D-01, 0.480370318199712D-01, & - 0.469489888489122D-01, 0.457343797161145D-01, & - 0.443964787957872D-01, 0.429388928359356D-01, & - 0.413655512355848D-01, 0.396806954523808D-01, & - 0.378888675692434D-01, 0.359948980510845D-01, & - 0.340038927249464D-01, 0.319212190192963D-01, & - 0.297524915007890D-01, 0.275035567499248D-01, & - 0.251804776215213D-01, 0.227895169439978D-01, & - 0.203371207294572D-01, 0.178299010142074D-01, & - 0.152746185967848D-01, 0.126781664768159D-01, & - 0.100475571822880D-01, 0.738993116334531D-02, & - 0.471272992695363D-02, 0.202681196887362D-02 /) - double precision x - - id = 7 - a1 = a - 1.0D+00 - b1 = b - a - 1.0D+00 - c = 12.0D+00 / x - - do m = 10, 100, 5 - - hu1 = 0.0D+00 - g = 0.5D+00 * c / m - d = g - do j = 1, m - s = 0.0D+00 - do k = 1, 30 - t1 = d + g * t(k) - t2 = d - g * t(k) - f1 = exp ( - x * t1 ) * t1 ** a1 * ( 1.0D+00 + t1 ) ** b1 - f2 = exp ( - x * t2 ) * t2 ** a1 * ( 1.0D+00 + t2 ) ** b1 - s = s + w(k) * ( f1 + f2 ) - end do - hu1 = hu1 + s * g - d = d + 2.0D+00 * g - end do - - if ( abs ( 1.0D+00 - hu0 / hu1 ) < 1.0D-07 ) then - exit - end if - - hu0 = hu1 - - end do - - call gamma ( a, ga ) - hu1 = hu1 / ga - - do m = 2, 10, 2 - hu2 = 0.0D+00 - g = 0.5D+00 / m - d = g - do j = 1, m - s = 0.0D+00 - do k = 1, 30 - t1 = d + g * t(k) - t2 = d - g * t(k) - t3 = c / ( 1.0D+00 - t1 ) - t4 = c / ( 1.0D+00 - t2 ) - f1 = t3 * t3 / c * exp ( - x * t3 ) * t3 ** a1 * ( 1.0D+00 + t3 ) ** b1 - f2 = t4 * t4 / c * exp ( - x * t4 ) * t4 ** a1 * ( 1.0D+00 + t4 ) ** b1 - s = s + w(k) * ( f1 + f2 ) - end do - hu2 = hu2 + s * g - d = d + 2.0D+00 * g - end do - - if ( abs ( 1.0D+00 - hu0 / hu2 ) < 1.0D-07 ) then - exit - end if - - hu0 = hu2 - - end do - - call gamma ( a, ga ) - hu2 = hu2 / ga - hu = hu1 + hu2 - - return -end -subroutine chgul ( a, b, x, hu, id ) - -!*****************************************************************************80 -! -!! CHGUL: confluent hypergeometric function U(a,b,x) for large argument X. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 22 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) A, B, parameters. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) HU, the value of U(a,b,x). -! -! Output, integer ( kind = 4 ) ID, the estimated number of -! significant digits. -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) aa - real ( kind = 8 ) b - real ( kind = 8 ) hu - integer ( kind = 4 ) id - logical il1 - logical il2 - integer ( kind = 4 ) k - integer ( kind = 4 ) nm - real ( kind = 8 ) r - real ( kind = 8 ) ra - real ( kind = 8 ) r0 - real ( kind = 8 ) x - - id = -100 - aa = a - b + 1.0D+00 - il1 = ( a == int ( a ) ) .and. ( a <= 0.0D+00 ) - il2 = ( aa == int ( aa ) ) .and. ( aa <= 0.0D+00 ) - - if ( il1 .or. il2 ) then - - if ( il1 ) then - nm = int ( abs ( a ) ) - end if - - if ( il2 ) then - nm = int ( abs ( aa ) ) - end if - - hu = 1.0D+00 - r = 1.0D+00 - do k = 1, nm - r = - r * ( a + k - 1.0D+00 ) * ( a - b + k ) / ( k * x ) - hu = hu + r - end do - hu = x ** ( - a ) * hu - id = 10 - - else - - hu = 1.0D+00 - r = 1.0D+00 - do k = 1, 25 - r = - r * ( a + k - 1.0D+00 ) * ( a - b + k ) / ( k * x ) - ra = abs ( r ) - if ( ( 5 < k .and. r0 <= ra ) .or. ra < 1.0D-15 ) then - exit - end if - r0 = ra - hu = hu + r - end do - - id = int ( abs ( log10 ( ra ) ) ) - hu = x ** ( - a ) * hu - - end if - - return -end -subroutine chgus ( a, b, x, hu, id ) - -!*****************************************************************************80 -! -!! CHGUS: confluent hypergeometric function U(a,b,x) for small argument X. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 27 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) A, B, parameters. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) HU, U(a,b,x). -! -! Output, integer ( kind = 4 ) ID, the estimated number of -! significant digits. -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) b - real ( kind = 8 ) d1 - real ( kind = 8 ) d2 - real ( kind = 8 ) ga - real ( kind = 8 ) gab - real ( kind = 8 ) gb - real ( kind = 8 ) gb2 - real ( kind = 8 ) h0 - real ( kind = 8 ) hmax - real ( kind = 8 ) hmin - real ( kind = 8 ) hu - real ( kind = 8 ) hu0 - real ( kind = 8 ) hua - integer ( kind = 4 ) id - integer ( kind = 4 ) j - real ( kind = 8 ) pi - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) x - real ( kind = 8 ) xg1 - real ( kind = 8 ) xg2 - - id = -100 - pi = 3.141592653589793D+00 - call gamma ( a, ga ) - call gamma ( b, gb ) - xg1 = 1.0D+00 + a - b - call gamma ( xg1, gab ) - xg2 = 2.0D+00 - b - call gamma ( xg2, gb2 ) - hu0 = pi / sin ( pi * b ) - r1 = hu0 / ( gab * gb ) - r2 = hu0 * x ** ( 1.0D+00 - b ) / ( ga * gb2 ) - hu = r1 - r2 - hmax = 0.0D+00 - hmin = 1.0D+300 - do j = 1, 150 - r1 = r1 * ( a + j - 1.0D+00 ) / ( j * ( b + j - 1.0D+00 ) ) * x - r2 = r2 * ( a - b + j ) / ( j * ( 1.0D+00 - b + j ) ) * x - hu = hu + r1 - r2 - hua = abs ( hu ) - hmax = max ( hmax, hua ) - hmin = min ( hmin, hua ) - if ( abs ( hu - h0 ) < abs ( hu ) * 1.0D-15 ) then - exit - end if - h0 = hu - end do - - d1 = log10 ( hmax ) - if ( hmin /= 0.0D+00 ) then - d2 = log10 ( hmin ) - end if - id = 15 - int ( abs ( d1 - d2 ) ) - - return -end -subroutine cik01 ( z, cbi0, cdi0, cbi1, cdi1, cbk0, cdk0, cbk1, cdk1 ) - -!*****************************************************************************80 -! -!! CIK01: modified Bessel I0(z), I1(z), K0(z) and K1(z) for complex argument. -! -! Discussion: -! -! This procedure computes the modified Bessel functions I0(z), I1(z), -! K0(z), K1(z), and their derivatives for a complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 31 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) CBI0, CDI0, CBI1, CDI1, CBK0, CDK0, CBK1, -! CDK1, the values of I0(z), I0'(z), I1(z), I1'(z), K0(z), K0'(z), K1(z), -! and K1'(z). -! - implicit none - - real ( kind = 8 ), save, dimension ( 12 ) :: a = (/ & - 0.125D+00, 7.03125D-02,& - 7.32421875D-02, 1.1215209960938D-01,& - 2.2710800170898D-01, 5.7250142097473D-01,& - 1.7277275025845D+00, 6.0740420012735D+00,& - 2.4380529699556D+01, 1.1001714026925D+02,& - 5.5133589612202D+02, 3.0380905109224D+03 /) - real ( kind = 8 ) a0 - real ( kind = 8 ), save, dimension ( 10 ) :: a1 = (/ & - 0.125D+00, 0.2109375D+00, & - 1.0986328125D+00, 1.1775970458984D+01, & - 2.1461706161499D+002, 5.9511522710323D+03, & - 2.3347645606175D+05, 1.2312234987631D+07, & - 8.401390346421D+08, 7.2031420482627D+10 /) - real ( kind = 8 ), save, dimension ( 12 ) :: b = (/ & - -0.375D+00, -1.171875D-01, & - -1.025390625D-01, -1.4419555664063D-01, & - -2.7757644653320D-01, -6.7659258842468D-01, & - -1.9935317337513D+00, -6.8839142681099D+00, & - -2.7248827311269D+01, -1.2159789187654D+02, & - -6.0384407670507D+02, -3.3022722944809D+03 /) - complex ( kind = 8 ) ca - complex ( kind = 8 ) cb - complex ( kind = 8 ) cbi0 - complex ( kind = 8 ) cbi1 - complex ( kind = 8 ) cbk0 - complex ( kind = 8 ) cbk1 - complex ( kind = 8 ) cdi0 - complex ( kind = 8 ) cdi1 - complex ( kind = 8 ) cdk0 - complex ( kind = 8 ) cdk1 - complex ( kind = 8 ) ci - complex ( kind = 8 ) cr - complex ( kind = 8 ) cs - complex ( kind = 8 ) ct - complex ( kind = 8 ) cw - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - real ( kind = 8 ) pi - real ( kind = 8 ) w0 - complex ( kind = 8 ) z - complex ( kind = 8 ) z1 - complex ( kind = 8 ) z2 - complex ( kind = 8 ) zr - complex ( kind = 8 ) zr2 - - pi = 3.141592653589793D+00 - ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) - a0 = abs ( z ) - z2 = z * z - z1 = z - - if ( a0 == 0.0D+00 ) then - cbi0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cbi1 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cdi0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cdi1 = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) - cbk0 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cbk1 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cdk0 = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cdk1 = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - return - end if - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - z1 = -z - end if - - if ( a0 <= 18.0D+00 ) then - - cbi0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 50 - cr = 0.25D+00 * cr * z2 / ( k * k ) - cbi0 = cbi0 + cr - if ( abs ( cr / cbi0 ) < 1.0D-15 ) then - exit - end if - end do - - cbi1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 50 - cr = 0.25D+00 * cr * z2 / ( k * ( k + 1 ) ) - cbi1 = cbi1 + cr - if ( abs ( cr / cbi1 ) < 1.0D-15 ) then - exit - end if - end do - - cbi1 = 0.5D+00 * z1 * cbi1 - - else - - if ( a0 < 35.0D+00 ) then - k0 = 12 - else if ( a0 < 50.0D+00 ) then - k0 = 9 - else - k0 = 7 - end if - - ca = exp ( z1 ) / sqrt ( 2.0D+00 * pi * z1 ) - cbi0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - zr = 1.0D+00 / z1 - do k = 1, k0 - cbi0 = cbi0 + a(k) * zr ** k - end do - cbi0 = ca * cbi0 - cbi1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - cbi1 = cbi1 + b(k) * zr ** k - end do - cbi1 = ca * cbi1 - - end if - - if ( a0 <= 9.0D+00 ) then - - cs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - ct = - log ( 0.5D+00 * z1 ) - 0.5772156649015329D+00 - w0 = 0.0D+00 - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 50 - w0 = w0 + 1.0D+00 / k - cr = 0.25D+00 * cr / ( k * k ) * z2 - cs = cs + cr * ( w0 + ct ) - if ( abs ( ( cs - cw ) / cs ) < 1.0D-15 ) then - exit - end if - cw = cs - end do - - cbk0 = ct + cs - - else - - cb = 0.5D+00 / z1 - zr2 = 1.0D+00 / z2 - cbk0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 10 - cbk0 = cbk0 + a1(k) * zr2 ** k - end do - cbk0 = cb * cbk0 / cbi0 - - end if - - cbk1 = ( 1.0D+00 / z1 - cbi1 * cbk0 ) / cbi0 - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - - if ( imag ( z ) < 0.0D+00 ) then - cbk0 = cbk0 + ci * pi * cbi0 - cbk1 = - cbk1 + ci * pi * cbi1 - else - cbk0 = cbk0 - ci * pi * cbi0 - cbk1 = - cbk1 - ci * pi * cbi1 - end if - - cbi1 = - cbi1 - - end if - - cdi0 = cbi1 - cdi1 = cbi0 - 1.0D+00 / z * cbi1 - cdk0 = - cbk1 - cdk1 = - cbk0 - 1.0D+00 / z * cbk1 - - return -end -subroutine ciklv ( v, z, cbiv, cdiv, cbkv, cdkv ) - -!*****************************************************************************80 -! -!! CIKLV: modified Bessel functions Iv(z), Kv(z), complex argument, large order. -! -! Discussion: -! -! This procedure computes modified Bessel functions Iv(z) and -! Kv(z) and their derivatives with a complex argument and a large order. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 31 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order of Iv(z) and Kv(z). -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, real ( kind = 8 ) CBIV, CDIV, CBKV, CDKV, the values of -! Iv(z), Iv'(z), Kv(z), Kv'(z). -! - implicit none - - real ( kind = 8 ) a(91) - complex ( kind = 8 ) cbiv - complex ( kind = 8 ) cbkv - complex ( kind = 8 ) cdiv - complex ( kind = 8 ) cdkv - complex ( kind = 8 ) ceta - complex ( kind = 8 ) cf(12) - complex ( kind = 8 ) cfi - complex ( kind = 8 ) cfk - complex ( kind = 8 ) csi - complex ( kind = 8 ) csk - complex ( kind = 8 ) ct - complex ( kind = 8 ) ct2 - complex ( kind = 8 ) cws - integer ( kind = 4 ) i - integer ( kind = 4 ) k - integer ( kind = 4 ) km - integer ( kind = 4 ) l - integer ( kind = 4 ) l0 - integer ( kind = 4 ) lf - real ( kind = 8 ) pi - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) vr - complex ( kind = 8 ) z - - pi = 3.141592653589793D+00 - km = 12 - call cjk ( km, a ) - - do l = 1, 0, -1 - - v0 = v - l - cws = sqrt ( 1.0D+00 + ( z / v0 ) * ( z / v0 ) ) - ceta = cws + log ( z / v0 / ( 1.0D+00 + cws ) ) - ct = 1.0D+00 / cws - ct2 = ct * ct - do k = 1, km - l0 = k * ( k + 1 ) / 2 + 1 - lf = l0 + k - cf(k) = a(lf) - do i = lf - 1, l0, -1 - cf(k) = cf(k) * ct2 + a(i) - end do - cf(k) = cf(k) * ct ** k - end do - vr = 1.0D+00 / v0 - csi = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, km - csi = csi + cf(k) * vr ** k - end do - cbiv = sqrt ( ct / ( 2.0D+00 * pi * v0 ) ) * exp ( v0 * ceta ) * csi - if ( l == 1 ) then - cfi = cbiv - end if - csk = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, km - csk = csk + ( - 1 ) ** k * cf(k) * vr ** k - end do - cbkv = sqrt ( pi * ct / ( 2.0D+00 * v0 ) ) * exp ( - v0 * ceta ) * csk - - if ( l == 1 ) then - cfk = cbkv - end if - - end do - - cdiv = cfi - v / z * cbiv - cdkv = - cfk - v / z * cbkv - - return -end -subroutine cikna ( n, z, nm, cbi, cdi, cbk, cdk ) - -!*****************************************************************************80 -! -!! CIKNA: modified Bessel functions In(z), Kn(z), derivatives, complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 30 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of In(z) and Kn(z). -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, complex ( kind = 8 ) CBI((0:N), CDI(0:N), CBK(0:N), CDK(0:N), -! the values of In(z), In'(z), Kn(z), Kn'(z). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) a0 - complex ( kind = 8 ) cbi(0:n) - complex ( kind = 8 ) cbi0 - complex ( kind = 8 ) cbi1 - complex ( kind = 8 ) cbk(0:n) - complex ( kind = 8 ) cbk0 - complex ( kind = 8 ) cbk1 - complex ( kind = 8 ) cdi(0:n) - complex ( kind = 8 ) cdi0 - complex ( kind = 8 ) cdi1 - complex ( kind = 8 ) cdk(0:n) - complex ( kind = 8 ) cdk0 - complex ( kind = 8 ) cdk1 - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cf2 - complex ( kind = 8 ) ckk - complex ( kind = 8 ) cs - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - complex ( kind = 8 ) z - - a0 = abs ( z ) - nm = n - - if ( a0 < 1.0D-100 ) then - do k = 0, n - cbi(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cdi(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cbk(k) = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cdk(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - end do - cbi(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cdi(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) - return - end if - - call cik01 ( z, cbi0, cdi0, cbi1, cdi1, cbk0, cdk0, cbk1, cdk1 ) - - cbi(0) = cbi0 - cbi(1) = cbi1 - cbk(0) = cbk0 - cbk(1) = cbk1 - cdi(0) = cdi0 - cdi(1) = cdi1 - cdk(0) = cdk0 - cdk(1) = cdk1 - - if ( n <= 1 ) then - return - end if - - m = msta1 ( a0, 200 ) - - if ( m < n ) then - nm = m - else - m = msta2 ( a0, n, 15 ) - end if - - cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) - do k = m, 0, -1 - cf = 2.0D+00 * ( k + 1.0D+00 ) / z * cf1 + cf2 - if ( k <= nm ) then - cbi(k) = cf - end if - cf2 = cf1 - cf1 = cf - end do - - cs = cbi0 / cf - do k = 0, nm - cbi(k) = cs * cbi(k) - end do - - do k = 2, nm - if ( abs ( cbi(k-2) ) < abs ( cbi(k-1) ) ) then - ckk = ( 1.0D+00 / z - cbi(k) * cbk(k-1) ) / cbi(k-1) - else - ckk = ( cbi(k) * cbk(k-2) + 2.0D+00 * ( k - 1.0D+00 ) & - / ( z * z ) ) / cbi(k-2) - end if - cbk(k) = ckk - end do - - do k = 2, nm - cdi(k) = cbi(k-1) - k / z * cbi(k) - cdk(k) = - cbk(k-1) - k / z * cbk(k) - end do - - return -end -subroutine ciknb ( n, z, nm, cbi, cdi, cbk, cdk ) - -!*****************************************************************************80 -! -!! CIKNB computes complex modified Bessel functions In(z) and Kn(z). -! -! Discussion: -! -! This procedure also evaluates the derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 30 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of In(z) and Kn(z). -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, complex ( kind = 8 ) CB((0:N), CDI(0:N), CBK(0:N), CDK(0:N), -! the values of In(z), In'(z), Kn(z), Kn'(z). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) a0 - complex ( kind = 8 ) ca0 - complex ( kind = 8 ) cbi(0:n) - complex ( kind = 8 ) cbkl - complex ( kind = 8 ) cbs - complex ( kind = 8 ) cdi(0:n) - complex ( kind = 8 ) cbk(0:n) - complex ( kind = 8 ) cdk(0:n) - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf0 - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cg - complex ( kind = 8 ) cg0 - complex ( kind = 8 ) cg1 - complex ( kind = 8 ) ci - complex ( kind = 8 ) cr - complex ( kind = 8 ) cs0 - complex ( kind = 8 ) csk0 - real ( kind = 8 ) el - real ( kind = 8 ) fac - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - integer ( kind = 4 ) l - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - real ( kind = 8 ) pi - real ( kind = 8 ) vt - complex ( kind = 8 ) z - complex ( kind = 8 ) z1 - - pi = 3.141592653589793D+00 - el = 0.57721566490153D+00 - a0 = abs ( z ) - nm = n - - if ( a0 < 1.0D-100 ) then - do k = 0, n - cbi(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cbk(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cdi(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cdk(k) = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - end do - cbi(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cdi(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) - return - end if - - ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - z1 = -z - else - z1 = z - end if - - if ( n == 0 ) then - nm = 1 - end if - - m = msta1 ( a0, 200 ) - - if ( m < nm ) then - nm = m - else - m = msta2 ( a0, nm, 15 ) - end if - - cbs = 0.0D+00 - csk0 = 0.0D+00 - cf0 = 0.0D+00 - cf1 = 1.0D-100 - - do k = m, 0, -1 - cf = 2.0D+00 * ( k + 1.0D+00 ) * cf1 / z1 + cf0 - if ( k <= nm ) then - cbi(k) = cf - end if - if ( k /= 0 .and. k == 2 * int ( k / 2 ) ) then - csk0 = csk0 + 4.0D+00 * cf / k - end if - cbs = cbs + 2.0D+00 * cf - cf0 = cf1 - cf1 = cf - end do - - cs0 = exp ( z1 ) / ( cbs - cf ) - - do k = 0, nm - cbi(k) = cs0 * cbi(k) - end do - - if ( a0 <= 9.0D+00 ) then - - cbk(0) = - ( log ( 0.5D+00 * z1 ) + el ) * cbi(0) + cs0 * csk0 - cbk(1) = ( 1.0D+00 / z1 - cbi(1) * cbk(0) ) / cbi(0) - - else - - ca0 = sqrt ( pi / ( 2.0D+00 * z1 ) ) * exp ( -z1 ) - - if ( a0 < 25.0D+00 ) then - k0 = 16 - else if ( a0 < 80.0D+00 ) then - k0 = 10 - else if ( a0 < 200.0D+00 ) then - k0 = 8 - else - k0 = 6 - end if - - do l = 0, 1 - cbkl = 1.0D+00 - vt = 4.0D+00 * l - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - cr = 0.125D+00 * cr & - * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * z1 ) - cbkl = cbkl + cr - end do - cbk(l) = ca0 * cbkl - end do - end if - - cg0 = cbk(0) - cg1 = cbk(1) - do k = 2, nm - cg = 2.0D+00 * ( k - 1.0D+00 ) / z1 * cg1 + cg0 - cbk(k) = cg - cg0 = cg1 - cg1 = cg - end do - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - fac = 1.0D+00 - do k = 0, nm - if ( imag ( z ) < 0.0D+00 ) then - cbk(k) = fac * cbk(k) + ci * pi * cbi(k) - else - cbk(k) = fac * cbk(k) - ci * pi * cbi(k) - end if - cbi(k) = fac * cbi(k) - fac = - fac - end do - end if - - cdi(0) = cbi(1) - cdk(0) = -cbk(1) - do k = 1, nm - cdi(k) = cbi(k-1) - k / z * cbi(k) - cdk(k) = - cbk(k-1) - k / z * cbk(k) - end do - - return -end -subroutine cikva ( v, z, vm, cbi, cdi, cbk, cdk ) - -!*****************************************************************************80 -! -!! CIKVA: modified Bessel functions Iv(z), Kv(z), arbitrary order, complex. -! -! Discussion: -! -! Compute the modified Bessel functions Iv(z), Kv(z) -! and their derivatives for an arbitrary order and -! complex argument -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 31 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order of the functions. -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, real ( kind = 8 ) VM, the highest order computed. -! -! Output, real ( kind = 8 ) CBI(0:N), CDI(0:N), CBK(0:N), CDK(0:N), -! the values of In+v0(z), In+v0'(z), Kn+v0(z), Kn+v0'(z). -! - implicit none - - real ( kind = 8 ) a0 - complex ( kind = 8 ) ca - complex ( kind = 8 ) ca1 - complex ( kind = 8 ) ca2 - complex ( kind = 8 ) cb - complex ( kind = 8 ) cbi(0:*) - complex ( kind = 8 ) cbi0 - complex ( kind = 8 ) cdi(0:*) - complex ( kind = 8 ) cbk(0:*) - complex ( kind = 8 ) cbk0 - complex ( kind = 8 ) cbk1 - complex ( kind = 8 ) cdk(0:*) - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cf2 - complex ( kind = 8 ) cg0 - complex ( kind = 8 ) cg1 - complex ( kind = 8 ) cgk - complex ( kind = 8 ) ci - complex ( kind = 8 ) ci0 - complex ( kind = 8 ) cp - complex ( kind = 8 ) cr - complex ( kind = 8 ) cr1 - complex ( kind = 8 ) cr2 - complex ( kind = 8 ) cs - complex ( kind = 8 ) csu - complex ( kind = 8 ) ct - complex ( kind = 8 ) cvk - real ( kind = 8 ) gan - real ( kind = 8 ) gap - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) n - real ( kind = 8 ) pi - real ( kind = 8 ) piv - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) v0n - real ( kind = 8 ) v0p - real ( kind = 8 ) vm - real ( kind = 8 ) vt - real ( kind = 8 ) w0 - real ( kind = 8 ) ws - real ( kind = 8 ) ws0 - complex ( kind = 8 ) z - complex ( kind = 8 ) z1 - complex ( kind = 8 ) z2 - - pi = 3.141592653589793D+00 - ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) - a0 = abs ( z ) - z1 = z - z2 = z * z - n = int ( v ) - v0 = v - n - piv = pi * v0 - vt = 4.0D+00 * v0 * v0 - - if ( n == 0 ) then - n = 1 - end if - - if ( a0 < 1.0D-100 ) then - - do k = 0, n - cbi(k) = 0.0D+00 - cdi(k) = 0.0D+00 - cbk(k) = -1.0D+300 - cdk(k) = 1.0D+300 - end do - - if ( v0 == 0.0D+00 ) then - cbi(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cdi(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) - end if - - vm = v - return - - end if - - if ( a0 < 35.0D+00 ) then - k0 = 14 - else if ( a0 < 50.0D+00 ) then - k0 = 10 - else - k0 = 8 - end if - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - z1 = -z - end if - - if ( a0 < 18.0D+00 ) then - - if ( v0 == 0.0D+00 ) then - ca1 = cmplx (1.0D+00, 0.0D+00, kind = 8 ) - else - v0p = 1.0D+00 + v0 - call gamma ( v0p, gap ) - ca1 = ( 0.5D+00 * z1 ) ** v0 / gap - end if - - ci0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 50 - cr = 0.25D+00 * cr * z2 / ( k * ( k + v0 ) ) - ci0 = ci0 + cr - if ( abs ( cr ) < abs ( ci0 ) * 1.0D-15 ) then - exit - end if - end do - - cbi0 = ci0 * ca1 - - else - - ca = exp ( z1 ) / sqrt ( 2.0D+00 * pi * z1 ) - cs = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - cr = - 0.125D+00 * cr & - * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * z1 ) - cs = cs + cr - end do - cbi0 = ca * cs - - end if - - m = msta1 ( a0, 200 ) - - if ( m < n ) then - n = m - else - m = msta2 ( a0, n, 15 ) - end if - - cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) - do k = m, 0, -1 - cf = 2.0D+00 * ( v0 + k + 1.0D+00 ) / z1 * cf1 + cf2 - if ( k <= n ) then - cbi(k) = cf - end if - cf2 = cf1 - cf1 = cf - end do - - cs = cbi0 / cf - do k = 0, n - cbi(k) = cs * cbi(k) - end do - - if ( a0 <= 9.0D+00 ) then - - if ( v0 == 0.0D+00 ) then - ct = - log ( 0.5D+00 * z1 ) - 0.5772156649015329D+00 - cs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - w0 = 0.0D+00 - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 50 - w0 = w0 + 1.0D+00 / k - cr = 0.25D+00 * cr / ( k * k ) * z2 - cp = cr * ( w0 + ct ) - cs = cs + cp - if ( 10 <= k .and. abs ( cp / cs ) < 1.0D-15 ) then - exit - end if - end do - - cbk0 = ct + cs - - else - - v0n = 1.0D+00 - v0 - call gamma ( v0n, gan ) - ca2 = 1.0D+00 / ( gan * ( 0.5D+00 * z1 ) ** v0 ) - ca1 = ( 0.5D+00 * z1 ) ** v0 / gap - csu = ca2 - ca1 - cr1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr2 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 50 - cr1 = 0.25D+00 * cr1 * z2 / ( k * ( k - v0 ) ) - cr2 = 0.25D+00 * cr2 * z2 / ( k * ( k + v0 ) ) - csu = csu + ca2 * cr1 - ca1 * cr2 - ws = abs ( csu ) - if ( 10 <= k .and. abs ( ws - ws0 ) / ws < 1.0D-15 ) then - exit - end if - ws0 = ws - end do - - cbk0 = 0.5D+00 * pi * csu / sin ( piv ) - - end if - - else - - cb = exp ( - z1 ) * sqrt ( 0.5D+00 * pi / z1 ) - cs = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - cr = 0.125D+00 * cr & - * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * z1 ) - cs = cs + cr - end do - cbk0 = cb * cs - - end if - - cbk1 = ( 1.0D+00 / z1 - cbi(1) * cbk0 ) / cbi(0) - cbk(0) = cbk0 - cbk(1) = cbk1 - cg0 = cbk0 - cg1 = cbk1 - - do k = 2, n - cgk = 2.0D+00 * ( v0 + k - 1.0D+00 ) / z1 * cg1 + cg0 - cbk(k) = cgk - cg0 = cg1 - cg1 = cgk - end do - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - do k = 0, n - cvk = exp ( ( k + v0 ) * pi * ci ) - if ( imag ( z ) < 0.0D+00 ) then - cbk(k) = cvk * cbk(k) + pi * ci * cbi(k) - cbi(k) = cbi(k) / cvk - else if ( 0.0D+00 < imag ( z ) ) then - cbk(k) = cbk(k) / cvk - pi * ci * cbi(k) - cbi(k) = cvk * cbi(k) - end if - end do - end if - - cdi(0) = v0 / z * cbi(0) + cbi(1) - cdk(0) = v0 / z * cbk(0) - cbk(1) - do k = 1, n - cdi(k) = - ( k + v0 ) / z * cbi(k) + cbi(k-1) - cdk(k) = - ( k + v0 ) / z * cbk(k) - cbk(k-1) - end do - - vm = n + v0 - - return -end -subroutine cikvb ( v, z, vm, cbi, cdi, cbk, cdk ) - -!*****************************************************************************80 -! -!! CIKVB: modified Bessel functions,Iv(z), Kv(z), arbitrary order, complex. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 02 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order of the functions. -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, real ( kind = 8 ) VM, the highest order computed. -! -! Output, real ( kind = 8 ) CBI(0:N), CDI(0:N), CBK(0:N), CDK(0:N), -! the values of In+v0(z), In+v0'(z), Kn+v0(z), Kn+v0'(z). -! - implicit none - - real ( kind = 8 ) a0 - complex ( kind = 8 ) ca - complex ( kind = 8 ) ca1 - complex ( kind = 8 ) ca2 - complex ( kind = 8 ) cb - complex ( kind = 8 ) cbi(0:*) - complex ( kind = 8 ) cbi0 - complex ( kind = 8 ) cdi(0:*) - complex ( kind = 8 ) cbk(0:*) - complex ( kind = 8 ) cbk0 - complex ( kind = 8 ) cdk(0:*) - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cf2 - complex ( kind = 8 ) ci - complex ( kind = 8 ) ci0 - complex ( kind = 8 ) ckk - complex ( kind = 8 ) cp - complex ( kind = 8 ) cr - complex ( kind = 8 ) cr1 - complex ( kind = 8 ) cr2 - complex ( kind = 8 ) cs - complex ( kind = 8 ) csu - complex ( kind = 8 ) ct - complex ( kind = 8 ) cvk - real ( kind = 8 ) gan - real ( kind = 8 ) gap - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) n - real ( kind = 8 ) pi - real ( kind = 8 ) piv - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) v0n - real ( kind = 8 ) v0p - real ( kind = 8 ) vm - real ( kind = 8 ) vt - real ( kind = 8 ) w0 - complex ( kind = 8 ) z - complex ( kind = 8 ) z1 - complex ( kind = 8 ) z2 - - z1 = z - z2 = z * z - a0 = abs ( z ) - pi = 3.141592653589793D+00 - ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) - n = int ( v ) - v0 = v - n - piv = pi * v0 - vt = 4.0D+00 * v0 * v0 - - if ( n == 0 ) then - n = 1 - end if - - if ( a0 < 1.0D-100 ) then - do k = 0, n - cbi(k) = 0.0D+00 - cdi(k) = 0.0D+00 - cbk(k) = -1.0D+300 - cdk(k) = 1.0D+300 - end do - if ( v0 == 0.0D+00 ) then - cbi(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cdi(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) - end if - vm = v - return - end if - - if ( a0 < 35.0D+00 ) then - k0 = 14 - else if ( a0 < 50.0D+00 ) then - k0 = 10 - else - k0 = 8 - end if - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - z1 = -z - end if - - if ( a0 < 18.0D+00 ) then - - if ( v0 == 0.0D+00 ) then - ca1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - else - v0p = 1.0D+00 + v0 - call gamma ( v0p, gap ) - ca1 = ( 0.5D+00 * z1 ) ** v0 / gap - end if - - ci0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 50 - cr = 0.25D+00 * cr * z2 / ( k * ( k + v0 ) ) - ci0 = ci0 + cr - if ( abs ( cr / ci0 ) < 1.0D-15 ) then - exit - end if - end do - - cbi0 = ci0 * ca1 - - else - - ca = exp ( z1 ) / sqrt ( 2.0D+00 * pi * z1 ) - cs = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - cr = -0.125D+00 * cr & - * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * z1 ) - cs = cs + cr - end do - cbi0 = ca * cs - - end if - - m = msta1 ( a0, 200 ) - if ( m < n ) then - n = m - else - m = msta2 ( a0, n, 15 ) - end if - - cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) - do k = m, 0, -1 - cf = 2.0D+00 * ( v0 + k + 1.0D+00 ) / z1 * cf1 + cf2 - if ( k <= n ) then - cbi(k) = cf - end if - cf2 = cf1 - cf1 = cf - end do - cs = cbi0 / cf - - do k = 0, n - cbi(k) = cs * cbi(k) - end do - - if ( a0 <= 9.0D+00 ) then - - if ( v0 == 0.0D+00 ) then - - ct = - log ( 0.5D+00 * z1 ) - 0.5772156649015329D+00 - cs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - w0 = 0.0D+00 - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 50 - w0 = w0 + 1.0D+00 / k - cr = 0.25D+00 * cr / ( k * k ) * z2 - cp = cr * ( w0 + ct ) - cs = cs + cp - if ( 10 <= k .and. abs ( cp / cs ) < 1.0D-15 ) then - exit - end if - end do - - cbk0 = ct + cs - - else - - v0n = 1.0D+00 - v0 - call gamma ( v0n, gan ) - ca2 = 1.0D+00 / ( gan * ( 0.5D+00 * z1 ) ** v0 ) - ca1 = ( 0.5D+00 * z1 ) ** v0 / gap - csu = ca2 - ca1 - cr1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr2 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 50 - cr1 = 0.25D+00 * cr1 * z2 / ( k * ( k - v0 ) ) - cr2 = 0.25D+00 * cr2 * z2 / ( k * ( k + v0 ) ) - cp = ca2 * cr1 - ca1 * cr2 - csu = csu + cp - if ( 10 <= k .and. abs ( cp / csu ) < 1.0D-15 ) then - exit - end if - end do - - cbk0 = 0.5D+00 * pi * csu / sin ( piv ) - - end if - - else - - cb = exp ( -z1 ) * sqrt ( 0.5D+00 * pi / z1 ) - cs = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - cr = 0.125D+00 * cr * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) & - / ( k * z1 ) - cs = cs + cr - end do - - cbk0 = cb * cs - - end if - - cbk(0) = cbk0 - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - do k = 0, n - cvk = exp ( ( k + v0 ) * pi * ci ) - if ( imag ( z ) < 0.0D+00 ) then - cbk(k) = cvk * cbk(k) + pi * ci * cbi(k) - cbi(k) = cbi(k) / cvk - else if ( 0.0D+00 < imag ( z ) ) then - cbk(k) = cbk(k) / cvk - pi * ci * cbi(k) - cbi(k) = cvk * cbi(k) - end if - end do - end if - - do k = 1, n - ckk = ( 1.0D+00 / z - cbi(k) * cbk(k-1) ) / cbi(k-1) - cbk(k) = ckk - end do - - cdi(0) = v0 / z * cbi(0) + cbi(1) - cdk(0) = v0 / z * cbk(0) - cbk(1) - do k = 1, n - cdi(k) = - ( k + v0 ) / z * cbi(k) + cbi(k-1) - cdk(k) = - ( k + v0 ) / z * cbk(k) - cbk(k-1) - end do - - vm = n + v0 - - return -end -subroutine cisia ( x, ci, si ) - -!*****************************************************************************80 -! -!! CISIA computes cosine Ci(x) and sine integrals Si(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 03 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument of Ci(x) and Si(x). -! -! Output, real ( kind = 8 ) CI, SI, the values of Ci(x) and Si(x). -! - implicit none - - real ( kind = 8 ) bj(101) - real ( kind = 8 ) ci - real ( kind = 8 ) el - real ( kind = 8 ) eps - integer ( kind = 4 ) k - integer ( kind = 4 ) m - real ( kind = 8 ) p2 - real ( kind = 8 ) si - real ( kind = 8 ) x - real ( kind = 8 ) x2 - real ( kind = 8 ) xa - real ( kind = 8 ) xa0 - real ( kind = 8 ) xa1 - real ( kind = 8 ) xcs - real ( kind = 8 ) xf - real ( kind = 8 ) xg - real ( kind = 8 ) xg1 - real ( kind = 8 ) xg2 - real ( kind = 8 ) xr - real ( kind = 8 ) xs - real ( kind = 8 ) xss - - p2 = 1.570796326794897D+00 - el = 0.5772156649015329D+00 - eps = 1.0D-15 - x2 = x * x - - if ( x == 0.0D+00 ) then - - ci = -1.0D+300 - si = 0.0D+00 - - else if ( x <= 16.0D+00 ) then - - xr = -0.25D+00 * x2 - ci = el + log ( x ) + xr - do k = 2, 40 - xr = -0.5D+00 * xr * ( k - 1 ) / ( k * k * ( 2 * k - 1 ) ) * x2 - ci = ci + xr - if ( abs ( xr ) < abs ( ci ) * eps ) then - exit - end if - end do - - xr = x - si = x - do k = 1, 40 - xr = -0.5D+00 * xr * ( 2 * k - 1 ) / k / ( 4 * k * k + 4 * k + 1 ) * x2 - si = si + xr - if ( abs ( xr ) < abs ( si ) * eps ) then - return - end if - end do - - else if ( x <= 32.0D+00 ) then - - m = int ( 47.2D+00 + 0.82D+00 * x ) - xa1 = 0.0D+00 - xa0 = 1.0D-100 - do k = m, 1, -1 - xa = 4.0D+00 * k * xa0 / x - xa1 - bj(k) = xa - xa1 = xa0 - xa0 = xa - end do - xs = bj(1) - do k = 3, m, 2 - xs = xs + 2.0D+00 * bj(k) - end do - bj(1) = bj(1) / xs - do k = 2, m - bj(k) = bj(k) / xs - end do - xr = 1.0D+00 - xg1 = bj(1) - do k = 2, m - xr = 0.25D+00 * xr * ( 2.0D+00 * k - 3.0D+00 ) **2 & - / ( ( k - 1.0D+00 ) * ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) * x - xg1 = xg1 + bj(k) * xr - end do - - xr = 1.0D+00 - xg2 = bj(1) - do k = 2, m - xr = 0.25D+00 * xr * ( 2.0D+00 * k - 5.0D+00 )**2 & - / ( ( k-1.0D+00 ) * ( 2.0D+00 * k - 3.0D+00 ) ** 2 ) * x - xg2 = xg2 + bj(k) * xr - end do - - xcs = cos ( x / 2.0D+00 ) - xss = sin ( x / 2.0D+00 ) - ci = el + log ( x ) - x * xss * xg1 + 2.0 * xcs * xg2 - 2.0 * xcs * xcs - si = x * xcs * xg1 + 2.0 * xss * xg2 - sin ( x ) - - else - - xr = 1.0D+00 - xf = 1.0D+00 - do k = 1, 9 - xr = -2.0D+00 * xr * k * ( 2 * k - 1 ) / x2 - xf = xf + xr - end do - xr = 1.0D+00 / x - xg = xr - do k = 1, 8 - xr = -2.0D+00 * xr * ( 2 * k + 1 ) * k / x2 - xg = xg + xr - end do - ci = xf * sin ( x ) / x - xg * cos ( x ) / x - si = p2 - xf * cos ( x ) / x - xg * sin ( x ) / x - - end if - - return -end -subroutine cisib ( x, ci, si ) - -!*****************************************************************************80 -! -!! CISIB computes cosine and sine integrals. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 20 March 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument of Ci(x) and Si(x). -! -! Output, real ( kind = 8 ) CI, SI, the values of Ci(x) and Si(x). -! - implicit none - - real ( kind = 8 ) ci - real ( kind = 8 ) fx - real ( kind = 8 ) gx - real ( kind = 8 ) si - real ( kind = 8 ) x - real ( kind = 8 ) x2 - - x2 = x * x - - if ( x == 0.0D+00 ) then - - ci = -1.0D+300 - si = 0.0D+00 - - else if ( x <= 1.0D+00 ) then - - ci = (((( -3.0D-08 * x2 & - + 3.10D-06 ) * x2 & - - 2.3148D-04 ) * x2 & - + 1.041667D-02 ) * x2 & - - 0.25D+00 ) * x2 + 0.577215665D+00 + log ( x ) - - si = (((( 3.1D-07 * x2 & - - 2.834D-05 ) * x2 & - + 1.66667D-03 ) * x2 & - - 5.555556D-02 ) * x2 + 1.0D+00 ) * x - - else - - fx = (((( x2 & - + 38.027264D+00 ) * x2 & - + 265.187033D+00 ) * x2 & - + 335.67732D+00 ) * x2 & - + 38.102495D+00 ) / & - (((( x2 & - + 40.021433D+00 ) * x2 & - + 322.624911D+00 ) * x2 & - + 570.23628D+00 ) * x2 & - + 157.105423D+00 ) - - gx = (((( x2 & - + 42.242855D+00 ) * x2 & - + 302.757865D+00 ) * x2 & - + 352.018498D+00 ) * x2 & - + 21.821899D+00 ) / & - (((( x2 & - + 48.196927D+00 ) * x2 & - + 482.485984D+00 ) * x2 & - + 1114.978885D+00 ) * x2 & - + 449.690326D+00 ) / x - - ci = fx * sin ( x ) / x - gx * cos ( x ) / x - - si = 1.570796327D+00 - fx * cos ( x ) / x - gx * sin ( x ) / x - - end if - - return -end -subroutine cjk ( km, a ) - -!*****************************************************************************80 -! -!! CJK: asymptotic expansion coefficients for Bessel functions of large order. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 01 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KM, the maximum value of K. -! -! Output, real ( kind = 8 ) A(L), the value of Cj(k) where j and k are -! related to L by L = j+1+[k*(k+1)]/2; j,k = 0,1,...,Km. -! - implicit none - - real ( kind = 8 ) a(*) - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) g - real ( kind = 8 ) g0 - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) km - integer ( kind = 4 ) l1 - integer ( kind = 4 ) l2 - integer ( kind = 4 ) l3 - integer ( kind = 4 ) l4 - - a(1) = 1.0D+00 - f0 = 1.0D+00 - g0 = 1.0D+00 - do k = 0, km - 1 - l1 = ( k + 1 ) * ( k + 2 ) / 2 + 1 - l2 = ( k + 1 ) * ( k + 2 ) / 2 + k + 2 - f = ( 0.5D+00 * k + 0.125D+00 / ( k + 1 ) ) * f0 - g = - ( 1.5D+00 * k + 0.625D+00 & - / ( 3.0D+00 * ( k + 1.0D+00 ) ) ) * g0 - a(l1) = f - a(l2) = g - f0 = f - g0 = g - end do - - do k = 1, km - 1 - do j = 1, k - l3 = k * ( k + 1 ) / 2 + j + 1 - l4 = ( k + 1 ) * ( k + 2 ) / 2 + j + 1 - a(l4) = ( j + 0.5D+00 * k + 0.125D+00 & - / ( 2.0D+00 * j + k + 1.0D+00 ) ) * a(l3) & - - ( j + 0.5D+00 * k - 1.0D+00 + 0.625D+00 & - / ( 2.0D+00 * j + k + 1.0D+00 ) ) * a(l3-1) - end do - end do - - return -end -subroutine cjy01 ( z, cbj0, cdj0, cbj1, cdj1, cby0, cdy0, cby1, cdy1 ) - -!*****************************************************************************80 -! -!! CJY01: complexBessel functions, derivatives, J0(z), J1(z), Y0(z), Y1(z). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 02 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) CBJ0, CDJ0, CBJ1, CDJ1, CBY0, CDY0, CBY1, -! CDY1, the values of J0(z), J0'(z), J1(z), J1'(z), Y0(z), Y0'(z), -! Y1(z), Y1'(z). -! - implicit none - - real ( kind = 8 ), save, dimension ( 12 ) :: a = (/ & - -0.703125D-01,0.112152099609375D+00, & - -0.5725014209747314D+00,0.6074042001273483D+01, & - -0.1100171402692467D+03,0.3038090510922384D+04, & - -0.1188384262567832D+06,0.6252951493434797D+07, & - -0.4259392165047669D+09,0.3646840080706556D+11, & - -0.3833534661393944D+13,0.4854014686852901D+15 /) - real ( kind = 8 ) a0 - real ( kind = 8 ), save, dimension ( 12 ) :: a1 = (/ & - 0.1171875D+00,-0.144195556640625D+00, & - 0.6765925884246826D+00,-0.6883914268109947D+01, & - 0.1215978918765359D+03,-0.3302272294480852D+04, & - 0.1276412726461746D+06,-0.6656367718817688D+07, & - 0.4502786003050393D+09,-0.3833857520742790D+11, & - 0.4011838599133198D+13,-0.5060568503314727D+15 /) - real ( kind = 8 ), save, dimension ( 12 ) :: b = (/ & - 0.732421875D-01,-0.2271080017089844D+00, & - 0.1727727502584457D+01,-0.2438052969955606D+02, & - 0.5513358961220206D+03,-0.1825775547429318D+05, & - 0.8328593040162893D+06,-0.5006958953198893D+08, & - 0.3836255180230433D+10,-0.3649010818849833D+12, & - 0.4218971570284096D+14,-0.5827244631566907D+16 /) - real ( kind = 8 ), save, dimension ( 12 ) :: b1 = (/ & - -0.1025390625D+00,0.2775764465332031D+00, & - -0.1993531733751297D+01,0.2724882731126854D+02, & - -0.6038440767050702D+03,0.1971837591223663D+05, & - -0.8902978767070678D+06,0.5310411010968522D+08, & - -0.4043620325107754D+10,0.3827011346598605D+12, & - -0.4406481417852278D+14,0.6065091351222699D+16 /) - complex ( kind = 8 ) cbj0 - complex ( kind = 8 ) cbj1 - complex ( kind = 8 ) cby0 - complex ( kind = 8 ) cby1 - complex ( kind = 8 ) cdj0 - complex ( kind = 8 ) cdj1 - complex ( kind = 8 ) cdy0 - complex ( kind = 8 ) cdy1 - complex ( kind = 8 ) ci - complex ( kind = 8 ) cp - complex ( kind = 8 ) cp0 - complex ( kind = 8 ) cp1 - complex ( kind = 8 ) cq0 - complex ( kind = 8 ) cq1 - complex ( kind = 8 ) cr - complex ( kind = 8 ) cs - complex ( kind = 8 ) ct1 - complex ( kind = 8 ) ct2 - complex ( kind = 8 ) cu - real ( kind = 8 ) el - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - real ( kind = 8 ) pi - real ( kind = 8 ) rp2 - real ( kind = 8 ) w0 - real ( kind = 8 ) w1 - complex ( kind = 8 ) z - complex ( kind = 8 ) z1 - complex ( kind = 8 ) z2 - - pi = 3.141592653589793D+00 - el = 0.5772156649015329D+00 - rp2 = 2.0D+00 / pi - ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) - a0 = abs ( z ) - z2 = z * z - z1 = z - - if ( a0 == 0.0D+00 ) then - cbj0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cbj1 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cdj0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cdj1 = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) - cby0 = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cby1 = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cdy0 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cdy1 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - return - end if - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - z1 = -z - end if - - if ( a0 <= 12.0D+00 ) then - - cbj0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 40 - cr = -0.25D+00 * cr * z2 / ( k * k ) - cbj0 = cbj0 + cr - if ( abs ( cr ) < abs ( cbj0 ) * 1.0D-15 ) then - exit - end if - end do - - cbj1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 40 - cr = -0.25D+00 * cr * z2 / ( k * ( k + 1.0D+00 ) ) - cbj1 = cbj1 + cr - if ( abs ( cr ) < abs ( cbj1 ) * 1.0D-15 ) then - exit - end if - end do - - cbj1 = 0.5D+00 * z1 * cbj1 - w0 = 0.0D+00 - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 40 - w0 = w0 + 1.0D+00 / k - cr = -0.25D+00 * cr / ( k * k ) * z2 - cp = cr * w0 - cs = cs + cp - if ( abs ( cp ) < abs ( cs ) * 1.0D-15 ) then - exit - end if - end do - - cby0 = rp2 * ( log ( z1 / 2.0D+00 ) + el ) * cbj0 - rp2 * cs - w1 = 0.0D+00 - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cs = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 40 - w1 = w1 + 1.0D+00 / k - cr = -0.25D+00 * cr / ( k * ( k + 1 ) ) * z2 - cp = cr * ( 2.0D+00 * w1 + 1.0D+00 / ( k + 1.0D+00 ) ) - cs = cs + cp - if ( abs ( cp ) < abs ( cs ) * 1.0D-15 ) then - exit - end if - end do - - cby1 = rp2 * ( ( log ( z1 / 2.0D+00 ) + el ) * cbj1 & - - 1.0D+00 / z1 - 0.25D+00 * z1 * cs ) - - else - - if ( a0 < 35.0D+00 ) then - k0 = 12 - else if ( a0 < 50.0D+00 ) then - k0 = 10 - else - k0 = 8 - end if - - ct1 = z1 - 0.25D+00 * pi - - cp0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - cp0 = cp0 + a(k) * z1 ** ( - 2 * k ) - end do - - cq0 = -0.125D+00 / z1 - do k = 1, k0 - cq0 = cq0 + b(k) * z1 ** ( - 2 * k - 1 ) - end do - - cu = sqrt ( rp2 / z1 ) - cbj0 = cu * ( cp0 * cos ( ct1 ) - cq0 * sin ( ct1 ) ) - cby0 = cu * ( cp0 * sin ( ct1 ) + cq0 * cos ( ct1 ) ) - ct2 = z1 - 0.75D+00 * pi - - cp1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - cp1 = cp1 + a1(k) * z1 ** ( - 2 * k ) - end do - - cq1 = 0.375D+00 / z1 - do k = 1, k0 - cq1 = cq1 + b1(k) * z1 ** ( - 2 * k - 1 ) - end do - - cbj1 = cu * ( cp1 * cos ( ct2 ) - cq1 * sin ( ct2 ) ) - cby1 = cu * ( cp1 * sin ( ct2 ) + cq1 * cos ( ct2 ) ) - - end if - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - if ( imag ( z ) < 0.0D+00 ) then - cby0 = cby0 - 2.0D+00 * ci * cbj0 - cby1 = - ( cby1 - 2.0D+00 * ci * cbj1 ) - else - cby0 = cby0 + 2.0D+00 * ci * cbj0 - cby1 = - ( cby1 + 2.0D+00 * ci * cbj1 ) - end if - cbj1 = -cbj1 - end if - - cdj0 = -cbj1 - cdj1 = cbj0 - 1.0D+00 / z * cbj1 - cdy0 = -cby1 - cdy1 = cby0 - 1.0D+00 / z * cby1 - - return -end -subroutine cjylv ( v, z, cbjv, cdjv, cbyv, cdyv ) - -!*****************************************************************************80 -! -!! CJYLV: Bessel functions Jv(z), Yv(z) of complex argument and large order v. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 25 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order of Jv(z) and Yv(z). -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) CBJV, CDJV, CBYV, CDYV, the values of Jv(z), -! Jv'(z), Yv(z), Yv'(z). -! - implicit none - - real ( kind = 8 ) a(91) - complex ( kind = 8 ) cbjv - complex ( kind = 8 ) cbyv - complex ( kind = 8 ) cdjv - complex ( kind = 8 ) cdyv - complex ( kind = 8 ) ceta - complex ( kind = 8 ) cf(12) - complex ( kind = 8 ) cfj - complex ( kind = 8 ) cfy - complex ( kind = 8 ) csj - complex ( kind = 8 ) csy - complex ( kind = 8 ) ct - complex ( kind = 8 ) ct2 - complex ( kind = 8 ) cws - integer ( kind = 4 ) i - integer ( kind = 4 ) k - integer ( kind = 4 ) km - integer ( kind = 4 ) l - integer ( kind = 4 ) l0 - integer ( kind = 4 ) lf - real ( kind = 8 ) pi - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) vr - complex ( kind = 8 ) z - - km = 12 - call cjk ( km, a ) - pi = 3.141592653589793D+00 - - do l = 1, 0, -1 - - v0 = v - l - cws = sqrt ( 1.0D+00 - ( z / v0 ) * ( z / v0 ) ) - ceta = cws + log ( z / v0 / ( 1.0D+00 + cws ) ) - ct = 1.0D+00 / cws - ct2 = ct * ct - - do k = 1, km - l0 = k * ( k + 1 ) / 2 + 1 - lf = l0 + k - cf(k) = a(lf) - do i = lf - 1, l0, -1 - cf(k) = cf(k) * ct2 + a(i) - end do - cf(k) = cf(k) * ct ** k - end do - - vr = 1.0D+00 / v0 - csj = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, km - csj = csj + cf(k) * vr ** k - end do - cbjv = sqrt ( ct / ( 2.0D+00 * pi * v0 ) ) * exp ( v0 * ceta ) * csj - if ( l == 1 ) then - cfj = cbjv - end if - csy = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, km - csy = csy + ( -1.0D+00 ) ** k * cf(k) * vr ** k - end do - cbyv = - sqrt ( 2.0D+00 * ct / ( pi * v0 ) ) * exp ( - v0 * ceta ) * csy - if ( l == 1 ) then - cfy = cbyv - end if - - end do - - cdjv = - v / z * cbjv + cfj - cdyv = - v / z * cbyv + cfy - - return -end -subroutine cjyna ( n, z, nm, cbj, cdj, cby, cdy ) - -!*****************************************************************************80 -! -!! CJYNA: Bessel functions and derivatives, Jn(z) and Yn(z) of complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 02 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of Jn(z) and Yn(z). -! -! Input, complex ( kind = 8 ) Z, the argument of Jn(z) and Yn(z). -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, complex ( kind = 8 ), CBJ(0:N), CDJ(0:N), CBY(0:N), CDY(0:N), -! the values of Jn(z), Jn'(z), Yn(z), Yn'(z). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) a0 - complex ( kind = 8 ) cbj(0:n) - complex ( kind = 8 ) cbj0 - complex ( kind = 8 ) cbj1 - complex ( kind = 8 ) cby(0:n) - complex ( kind = 8 ) cby0 - complex ( kind = 8 ) cby1 - complex ( kind = 8 ) cdj(0:n) - complex ( kind = 8 ) cdj0 - complex ( kind = 8 ) cdj1 - complex ( kind = 8 ) cdy(0:n) - complex ( kind = 8 ) cdy0 - complex ( kind = 8 ) cdy1 - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cf2 - complex ( kind = 8 ) cg0 - complex ( kind = 8 ) cg1 - complex ( kind = 8 ) ch0 - complex ( kind = 8 ) ch1 - complex ( kind = 8 ) ch2 - complex ( kind = 8 ) cj0 - complex ( kind = 8 ) cj1 - complex ( kind = 8 ) cjk - complex ( kind = 8 ) cp11 - complex ( kind = 8 ) cp12 - complex ( kind = 8 ) cp21 - complex ( kind = 8 ) cp22 - complex ( kind = 8 ) cs - complex ( kind = 8 ) cyk - complex ( kind = 8 ) cyl1 - complex ( kind = 8 ) cyl2 - complex ( kind = 8 ) cylk - integer ( kind = 4 ) k - integer ( kind = 4 ) lb - integer ( kind = 4 ) lb0 - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - real ( kind = 8 ) pi - real ( kind = 8 ) wa - real ( kind = 8 ) ya0 - real ( kind = 8 ) ya1 - real ( kind = 8 ) yak - complex ( kind = 8 ) z - - pi = 3.141592653589793D+00 - a0 = abs ( z ) - nm = n - - if ( a0 < 1.0D-100 ) then - do k = 0, n - cbj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cdj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cby(k) = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cdy(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - end do - cbj(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cdj(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) - return - end if - - call cjy01 ( z, cbj0, cdj0, cbj1, cdj1, cby0, cdy0, cby1, cdy1 ) - cbj(0) = cbj0 - cbj(1) = cbj1 - cby(0) = cby0 - cby(1) = cby1 - cdj(0) = cdj0 - cdj(1) = cdj1 - cdy(0) = cdy0 - cdy(1) = cdy1 - - if ( n <= 1 ) then - return - end if - - if ( n < int ( 0.25D+00 * a0 ) ) then - - cj0 = cbj0 - cj1 = cbj1 - do k = 2, n - cjk = 2.0D+00 * ( k - 1.0D+00 ) / z * cj1 - cj0 - cbj(k) = cjk - cj0 = cj1 - cj1 = cjk - end do - - else - - m = msta1 ( a0, 200 ) - - if ( m < n ) then - nm = m - else - m = msta2 ( a0, n, 15 ) - end if - - cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) - do k = m, 0, -1 - cf = 2.0D+00 * ( k + 1.0D+00 ) / z * cf1 - cf2 - if ( k <= nm ) then - cbj(k) = cf - end if - cf2 = cf1 - cf1 = cf - end do - - if ( abs ( cbj1 ) < abs ( cbj0 ) ) then - cs = cbj0 / cf - else - cs = cbj1 / cf2 - end if - - do k = 0, nm - cbj(k) = cs * cbj(k) - end do - - end if - - do k = 2, nm - cdj(k) = cbj(k-1) - k / z * cbj(k) - end do - ya0 = abs ( cby0 ) - lb = 0 - cg0 = cby0 - cg1 = cby1 - do k = 2, nm - cyk = 2.0D+00 * ( k - 1.0D+00 ) / z * cg1 - cg0 - if ( abs ( cyk ) <= 1.0D+290 ) then - yak = abs ( cyk ) - ya1 = abs ( cg0 ) - if ( yak < ya0 .and. yak < ya1 ) then - lb = k - end if - cby(k) = cyk - cg0 = cg1 - cg1 = cyk - end if - end do - - if ( 4 < lb .and. imag ( z ) /= 0.0D+00 ) then - - do - - if ( lb == lb0 ) then - exit - end if - - ch2 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - ch1 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - lb0 = lb - do k = lb, 1, -1 - ch0 = 2.0D+00 * k / z * ch1 - ch2 - ch2 = ch1 - ch1 = ch0 - end do - cp12 = ch0 - cp22 = ch2 - ch2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - ch1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = lb, 1, -1 - ch0 = 2.0D+00 * k / z * ch1 - ch2 - ch2 = ch1 - ch1 = ch0 - end do - cp11 = ch0 - cp21 = ch2 - - if ( lb == nm ) then - cbj(lb+1) = 2.0D+00 * lb / z * cbj(lb) - cbj(lb-1) - end if - - if ( abs ( cbj(1) ) < abs ( cbj(0) ) ) then - cby(lb+1) = ( cbj(lb+1) * cby0 - 2.0D+00 * cp11 / ( pi * z ) ) / cbj(0) - cby(lb) = ( cbj(lb) * cby0 + 2.0D+00 * cp12 / ( pi * z ) ) / cbj(0) - else - cby(lb+1) = ( cbj(lb+1) * cby1 - 2.0D+00 * cp21 / ( pi * z ) ) / cbj(1) - cby(lb) = ( cbj(lb) * cby1 + 2.0D+00 * cp22 / ( pi * z ) ) / cbj(1) - end if - - cyl2 = cby(lb+1) - cyl1 = cby(lb) - do k = lb - 1, 0, -1 - cylk = 2.0D+00 * ( k + 1.0D+00 ) / z * cyl1 - cyl2 - cby(k) = cylk - cyl2 = cyl1 - cyl1 = cylk - end do - - cyl1 = cby(lb) - cyl2 = cby(lb+1) - do k = lb + 1, nm - 1 - cylk = 2.0D+00 * k / z * cyl2 - cyl1 - cby(k+1) = cylk - cyl1 = cyl2 - cyl2 = cylk - end do - - do k = 2, nm - wa = abs ( cby(k) ) - if ( wa < abs ( cby(k-1) ) ) then - lb = k - end if - end do - - end do - - end if - - do k = 2, nm - cdy(k) = cby(k-1) - k / z * cby(k) - end do - - return -end -subroutine cjynb ( n, z, nm, cbj, cdj, cby, cdy ) - -!*****************************************************************************80 -! -!! CJYNB: Bessel functions, derivatives, Jn(z) and Yn(z) of complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 03 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of Jn(z) and Yn(z). -! -! Input, complex ( kind = 8 ) Z, the argument of Jn(z) and Yn(z). -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, complex ( kind = 8 ) CBJ(0:N), CDJ(0:N), CBY(0:N), CDY(0:N), -! the values of Jn(z), Jn'(z), Yn(z), Yn'(z). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ), save, dimension ( 4 ) :: a = (/ & - -0.7031250000000000D-01, 0.1121520996093750D+00, & - -0.5725014209747314D+00, 0.6074042001273483D+01 /) - real ( kind = 8 ) a0 - real ( kind = 8 ), save, dimension ( 4 ) :: a1 = (/ & - 0.1171875000000000D+00,-0.1441955566406250D+00, & - 0.6765925884246826D+00,-0.6883914268109947D+01 /) - real ( kind = 8 ), save, dimension ( 4 ) :: b = (/ & - 0.7324218750000000D-01,-0.2271080017089844D+00, & - 0.1727727502584457D+01,-0.2438052969955606D+02 /) - real ( kind = 8 ), save, dimension ( 4 ) :: b1 = (/ & - -0.1025390625000000D+00,0.2775764465332031D+00, & - -0.1993531733751297D+01,0.2724882731126854D+02 /) - complex ( kind = 8 ) cbj(0:n) - complex ( kind = 8 ) cbj0 - complex ( kind = 8 ) cbj1 - complex ( kind = 8 ) cbjk - complex ( kind = 8 ) cbs - complex ( kind = 8 ) cby(0:n) - complex ( kind = 8 ) cby0 - complex ( kind = 8 ) cby1 - complex ( kind = 8 ) cdj(0:n) - complex ( kind = 8 ) cdy(0:n) - complex ( kind = 8 ) ce - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cf2 - complex ( kind = 8 ) cp0 - complex ( kind = 8 ) cp1 - complex ( kind = 8 ) cq0 - complex ( kind = 8 ) cq1 - complex ( kind = 8 ) cs0 - complex ( kind = 8 ) csu - complex ( kind = 8 ) csv - complex ( kind = 8 ) ct1 - complex ( kind = 8 ) ct2 - complex ( kind = 8 ) cu - complex ( kind = 8 ) cyy - real ( kind = 8 ) el - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - real ( kind = 8 ) pi - real ( kind = 8 ) r2p - real ( kind = 8 ) y0 - complex ( kind = 8 ) z - - el = 0.5772156649015329D+00 - pi = 3.141592653589793D+00 - r2p = 0.63661977236758D+00 - y0 = abs ( imag ( z ) ) - a0 = abs ( z ) - nm = n - - if ( a0 < 1.0D-100 ) then - do k = 0, n - cbj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cdj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cby(k) = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cdy(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - end do - cbj(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cdj(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) - return - end if - - if ( a0 <= 300.0D+00 .or. 80 < n ) then - - if ( n == 0 ) then - nm = 1 - end if - m = msta1 ( a0, 200 ) - if ( m < nm ) then - nm = m - else - m = msta2 ( a0, nm, 15 ) - end if - - cbs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - csu = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - csv = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) - - do k = m, 0, -1 - cf = 2.0D+00 * ( k + 1.0D+00 ) / z * cf1 - cf2 - if ( k <= nm ) then - cbj(k) = cf - end if - if ( k == 2 * int ( k / 2 ) .and. k .ne. 0 ) then - if ( y0 <= 1.0D+00 ) then - cbs = cbs + 2.0D+00 * cf - else - cbs = cbs + ( -1.0D+00 ) ** ( k / 2 ) * 2.0D+00 * cf - end if - csu = csu + ( -1.0D+00 ) ** ( k / 2 ) * cf / k - else if ( 1 < k ) then - csv = csv + ( -1.0D+00 ) ** ( k / 2 ) * k / ( k * k - 1.0D+00 ) * cf - end if - cf2 = cf1 - cf1 = cf - end do - - if ( y0 <= 1.0D+00 ) then - cs0 = cbs + cf - else - cs0 = ( cbs + cf ) / cos ( z ) - end if - - do k = 0, nm - cbj(k) = cbj(k) / cs0 - end do - - ce = log ( z / 2.0D+00 ) + el - cby(0) = r2p * ( ce * cbj(0) - 4.0D+00 * csu / cs0 ) - cby(1) = r2p * ( - cbj(0) / z + ( ce - 1.0D+00 ) * cbj(1) & - - 4.0D+00 * csv / cs0 ) - - else - - ct1 = z - 0.25D+00 * pi - cp0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 4 - cp0 = cp0 + a(k) * z ** ( - 2 * k ) - end do - cq0 = -0.125D+00 / z - do k = 1, 4 - cq0 = cq0 + b(k) * z ** ( - 2 * k - 1 ) - end do - cu = sqrt ( r2p / z ) - cbj0 = cu * ( cp0 * cos ( ct1 ) - cq0 * sin ( ct1 ) ) - cby0 = cu * ( cp0 * sin ( ct1 ) + cq0 * cos ( ct1 ) ) - cbj(0) = cbj0 - cby(0) = cby0 - ct2 = z - 0.75D+00 * pi - cp1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 4 - cp1 = cp1 + a1(k) * z ** ( - 2 * k ) - end do - cq1 = 0.375D+00 / z - do k = 1, 4 - cq1 = cq1 + b1(k) * z ** ( - 2 * k - 1 ) - end do - cbj1 = cu * ( cp1 * cos ( ct2 ) - cq1 * sin ( ct2 ) ) - cby1 = cu * ( cp1 * sin ( ct2 ) + cq1 * cos ( ct2 ) ) - cbj(1) = cbj1 - cby(1) = cby1 - do k = 2, nm - cbjk = 2.0D+00 * ( k - 1.0D+00 ) / z * cbj1 - cbj0 - cbj(k) = cbjk - cbj0 = cbj1 - cbj1 = cbjk - end do - end if - - cdj(0) = -cbj(1) - do k = 1, nm - cdj(k) = cbj(k-1) - k / z * cbj(k) - end do - - if ( 1.0D+00 < abs ( cbj(0) ) ) then - cby(1) = ( cbj(1) * cby(0) - 2.0D+00 / ( pi * z ) ) / cbj(0) - end if - - do k = 2, nm - if ( abs ( cbj(k-2) ) <= abs ( cbj(k-1) ) ) then - cyy = ( cbj(k) * cby(k-1) - 2.0D+00 / ( pi * z ) ) / cbj(k-1) - else - cyy = ( cbj(k) * cby(k-2) - 4.0D+00 * ( k - 1.0D+00 ) & - / ( pi * z * z ) ) / cbj(k-2) - end if - cby(k) = cyy - end do - - cdy(0) = -cby(1) - do k = 1, nm - cdy(k) = cby(k-1) - k / z * cby(k) - end do - - return -end -subroutine cjyva ( v, z, vm, cbj, cdj, cby, cdy ) - -!*****************************************************************************80 -! -!! CJYVA: Bessel functions and derivatives, Jv(z) and Yv(z) of complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 03 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order of Jv(z) and Yv(z). -! -! Input, complex ( kind = 8 ), the argument. -! -! Output, real ( kind = 8 ) VM, the highest order computed. -! -! Output, real ( kind = 8 ) CBJ(0:*), CDJ(0:*), CBY(0:*), CDY(0:*), -! the values of Jn+v0(z), Jn+v0'(z), Yn+v0(z), Yn+v0'(z). -! - implicit none - - real ( kind = 8 ) a0 - complex ( kind = 8 ) ca - complex ( kind = 8 ) ca0 - complex ( kind = 8 ) cb - complex ( kind = 8 ) cbj(0:*) - complex ( kind = 8 ) cby(0:*) - complex ( kind = 8 ) cck - complex ( kind = 8 ) cdj(0:*) - complex ( kind = 8 ) cdy(0:*) - complex ( kind = 8 ) cec - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf0 - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cf2 - complex ( kind = 8 ) cfac0 - complex ( kind = 8 ) cfac1 - complex ( kind = 8 ) cg0 - complex ( kind = 8 ) cg1 - complex ( kind = 8 ) ch0 - complex ( kind = 8 ) ch1 - complex ( kind = 8 ) ch2 - complex ( kind = 8 ) ci - complex ( kind = 8 ) cju0 - complex ( kind = 8 ) cju1 - complex ( kind = 8 ) cjv0 - complex ( kind = 8 ) cjv1 - complex ( kind = 8 ) cjvl - complex ( kind = 8 ) cp11 - complex ( kind = 8 ) cp12 - complex ( kind = 8 ) cp21 - complex ( kind = 8 ) cp22 - complex ( kind = 8 ) cpz - complex ( kind = 8 ) cqz - complex ( kind = 8 ) cr - complex ( kind = 8 ) cr0 - complex ( kind = 8 ) cr1 - complex ( kind = 8 ) crp - complex ( kind = 8 ) crq - complex ( kind = 8 ) cs - complex ( kind = 8 ) cs0 - complex ( kind = 8 ) cs1 - complex ( kind = 8 ) csk - complex ( kind = 8 ) cyk - complex ( kind = 8 ) cyl1 - complex ( kind = 8 ) cyl2 - complex ( kind = 8 ) cylk - complex ( kind = 8 ) cyv0 - complex ( kind = 8 ) cyv1 - real ( kind = 8 ) ga - real ( kind = 8 ) gb - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - integer ( kind = 4 ) l - integer ( kind = 4 ) lb - integer ( kind = 4 ) lb0 - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) n - real ( kind = 8 ) pi - real ( kind = 8 ) pv0 - real ( kind = 8 ) pv1 - real ( kind = 8 ) rp2 - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) vg - real ( kind = 8 ) vl - real ( kind = 8 ) vm - real ( kind = 8 ) vv - real ( kind = 8 ) w0 - real ( kind = 8 ) w1 - real ( kind = 8 ) wa - real ( kind = 8 ) ya0 - real ( kind = 8 ) ya1 - real ( kind = 8 ) yak - complex ( kind = 8 ) z - complex ( kind = 8 ) z1 - complex ( kind = 8 ) z2 - complex ( kind = 8 ) zk - - pi = 3.141592653589793D+00 - rp2 = 0.63661977236758D+00 - ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) - a0 = abs ( z ) - z1 = z - z2 = z * z - n = int ( v ) - v0 = v - n - pv0 = pi * v0 - pv1 = pi * ( 1.0D+00 + v0 ) - - if ( a0 < 1.0D-100 ) then - - do k = 0, n - cbj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cdj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cby(k) = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cdy(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - end do - - if ( v0 == 0.0D+00 ) then - cbj(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cdj(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) - else - cdj(0) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - end if - - vm = v - return - - end if - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - z1 = -z - end if - - if ( a0 <= 12.0D+00 ) then - - do l = 0, 1 - vl = v0 + l - cjvl = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 40 - cr = -0.25D+00 * cr * z2 / ( k * ( k + vl ) ) - cjvl = cjvl + cr - if ( abs ( cr ) < abs ( cjvl ) * 1.0D-15 ) then - exit - end if - end do - - vg = 1.0D+00 + vl - call gamma ( vg, ga ) - ca = ( 0.5D+00 * z1 ) ** vl / ga - - if ( l == 0 ) then - cjv0 = cjvl * ca - else - cjv1 = cjvl * ca - end if - - end do - - else - - if ( a0 < 35.0D+00 ) then - k0 = 11 - else if ( a0 <50.0D+00 ) then - k0 = 10 - else - k0 = 8 - end if - - do j = 0, 1 - vv = 4.0D+00 * ( j + v0 ) * ( j + v0 ) - cpz = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - crp = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - crp = - 0.78125D-02 * crp & - * ( vv - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & - * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - / ( k * ( 2.0D+00 * k - 1.0D+00 ) * z2 ) - cpz = cpz + crp - end do - cqz = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - crq = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - crq = -0.78125D-02 * crq & - * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - * ( vv - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & - / ( k * ( 2.0D+00 * k + 1.0D+00 ) * z2 ) - cqz = cqz + crq - end do - cqz = 0.125D+00 * ( vv - 1.0D+00 ) * cqz / z1 - zk = z1 - ( 0.5D+00 * ( j + v0 ) + 0.25D+00 ) * pi - ca0 = sqrt ( rp2 / z1 ) - cck = cos ( zk ) - csk = sin ( zk ) - if ( j == 0 ) then - cjv0 = ca0 * ( cpz * cck - cqz * csk ) - cyv0 = ca0 * ( cpz * csk + cqz * cck ) - else if ( j == 1 ) then - cjv1 = ca0 * ( cpz * cck - cqz * csk ) - cyv1 = ca0 * ( cpz * csk + cqz * cck ) - end if - end do - - end if - - if ( a0 <= 12.0D+00 ) then - - if ( v0 .ne. 0.0D+00 ) then - - do l = 0, 1 - vl = v0 + l - cjvl = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 40 - cr = -0.25D+00 * cr * z2 / ( k * ( k - vl ) ) - cjvl = cjvl + cr - if ( abs ( cr ) < abs ( cjvl ) * 1.0D-15 ) then - exit - end if - end do - - vg = 1.0D+00 - vl - call gamma ( vg, gb ) - cb = ( 2.0D+00 / z1 ) ** vl / gb - if ( l == 0 ) then - cju0 = cjvl * cb - else - cju1 = cjvl * cb - end if - end do - cyv0 = ( cjv0 * cos ( pv0 ) - cju0 ) / sin ( pv0 ) - cyv1 = ( cjv1 * cos ( pv1 ) - cju1 ) / sin ( pv1 ) - - else - - cec = log ( z1 / 2.0D+00 ) + 0.5772156649015329D+00 - cs0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - w0 = 0.0D+00 - cr0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 30 - w0 = w0 + 1.0D+00 / k - cr0 = -0.25D+00 * cr0 / ( k * k ) * z2 - cs0 = cs0 + cr0 * w0 - end do - cyv0 = rp2 * ( cec * cjv0 - cs0 ) - cs1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - w1 = 0.0D+00 - cr1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 30 - w1 = w1 + 1.0D+00 / k - cr1 = -0.25D+00 * cr1 / ( k * ( k + 1 ) ) * z2 - cs1 = cs1 + cr1 * ( 2.0D+00 * w1 + 1.0D+00 / ( k + 1.0D+00 ) ) - end do - cyv1 = rp2 * ( cec * cjv1 - 1.0D+00 / z1 - 0.25D+00 * z1 * cs1 ) - - end if - - end if - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - - cfac0 = exp ( pv0 * ci ) - cfac1 = exp ( pv1 * ci ) - - if ( imag ( z ) < 0.0D+00 ) then - cyv0 = cfac0 * cyv0 - 2.0D+00 * ci * cos ( pv0 ) * cjv0 - cyv1 = cfac1 * cyv1 - 2.0D+00 * ci * cos ( pv1 ) * cjv1 - cjv0 = cjv0 / cfac0 - cjv1 = cjv1 / cfac1 - else if ( 0.0D+00 < imag ( z ) ) then - cyv0 = cyv0 / cfac0 + 2.0D+00 * ci * cos ( pv0 ) * cjv0 - cyv1 = cyv1 / cfac1 + 2.0D+00 * ci * cos ( pv1 ) * cjv1 - cjv0 = cfac0 * cjv0 - cjv1 = cfac1 * cjv1 - end if - - end if - - cbj(0) = cjv0 - cbj(1) = cjv1 - - if ( 2 <= n .and. n <= int ( 0.25D+00 * a0 ) ) then - - cf0 = cjv0 - cf1 = cjv1 - do k = 2, n - cf = 2.0D+00 * ( k + v0 - 1.0D+00 ) / z * cf1 - cf0 - cbj(k) = cf - cf0 = cf1 - cf1 = cf - end do - - else if ( 2 <= n ) then - - m = msta1 ( a0, 200 ) - if ( m < n ) then - n = m - else - m = msta2 ( a0, n, 15 ) - end if - cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) - do k = m, 0, -1 - cf = 2.0D+00 * ( v0 + k + 1.0D+00 ) / z * cf1 - cf2 - if ( k <= n ) then - cbj(k) = cf - end if - cf2 = cf1 - cf1 = cf - end do - if ( abs ( cjv1 ) < abs ( cjv0 ) ) then - cs = cjv0 / cf - else - cs = cjv1 / cf2 - end if - - do k = 0, n - cbj(k) = cs * cbj(k) - end do - - end if - - cdj(0) = v0 / z * cbj(0) - cbj(1) - do k = 1, n - cdj(k) = - ( k + v0 ) / z * cbj(k) + cbj(k-1) - end do - - cby(0) = cyv0 - cby(1) = cyv1 - ya0 = abs ( cyv0 ) - lb = 0 - cg0 = cyv0 - cg1 = cyv1 - do k = 2, n - cyk = 2.0D+00 * ( v0 + k - 1.0D+00 ) / z * cg1 - cg0 - if ( abs ( cyk ) <= 1.0D+290 ) then - yak = abs ( cyk ) - ya1 = abs ( cg0 ) - if ( yak < ya0 .and. yak < ya1 ) then - lb = k - end if - cby(k) = cyk - cg0 = cg1 - cg1 = cyk - end if - end do - - if ( 4 < lb .and. imag ( z ) /= 0.0D+00 ) then - - do - - if ( lb == lb0 ) then - exit - end if - - ch2 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - ch1 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - lb0 = lb - do k = lb, 1, -1 - ch0 = 2.0D+00 * ( k + v0 ) / z * ch1 - ch2 - ch2 = ch1 - ch1 = ch0 - end do - cp12 = ch0 - cp22 = ch2 - ch2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - ch1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = lb, 1, -1 - ch0 = 2.0D+00 * ( k + v0 ) / z * ch1 - ch2 - ch2 = ch1 - ch1 = ch0 - end do - cp11 = ch0 - cp21 = ch2 - - if ( lb == n ) then - cbj(lb+1) = 2.0D+00 * ( lb + v0 ) / z * cbj(lb) - cbj(lb-1) - end if - - if ( abs ( cbj(1) ) < abs ( cbj(0) ) ) then - cby(lb+1) = ( cbj(lb+1) * cyv0 - 2.0D+00 * cp11 / ( pi * z ) ) & - / cbj(0) - cby(lb) = ( cbj(lb) * cyv0 + 2.0D+00 * cp12 / ( pi * z ) ) / cbj(0) - else - cby(lb+1) = ( cbj(lb+1) * cyv1 - 2.0D+00 * cp21 / ( pi * z ) ) & - / cbj(1) - cby(lb) = ( cbj(lb) * cyv1 + 2.0D+00 * cp22 / ( pi * z ) ) / cbj(1) - end if - - cyl2 = cby(lb+1) - cyl1 = cby(lb) - do k = lb - 1, 0, -1 - cylk = 2.0D+00 * ( k + v0 + 1.0D+00 ) / z * cyl1 - cyl2 - cby(k) = cylk - cyl2 = cyl1 - cyl1 = cylk - end do - - cyl1 = cby(lb) - cyl2 = cby(lb+1) - do k = lb + 1, n - 1 - cylk = 2.0D+00 * ( k + v0 ) / z * cyl2 - cyl1 - cby(k+1) = cylk - cyl1 = cyl2 - cyl2 = cylk - end do - - do k = 2, n - wa = abs ( cby(k) ) - if ( wa < abs ( cby(k-1) ) ) then - lb = k - end if - end do - - end do - - end if - - cdy(0) = v0 / z * cby(0) - cby(1) - do k = 1, n - cdy(k) = cby(k-1) - ( k + v0 ) / z * cby(k) - end do - vm = n + v0 - - return -end -subroutine cjyvb ( v, z, vm, cbj, cdj, cby, cdy ) - -!*****************************************************************************80 -! -!! CJYVB: Bessel functions and derivatives, Jv(z) and Yv(z) of complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 03 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order of Jv(z) and Yv(z). -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, real ( kind = 8 ) VM, the highest order computed. -! -! Output, real ( kind = 8 ) CBJ(0:*), CDJ(0:*), CBY(0:*), CDY(0:*), -! the values of Jn+v0(z), Jn+v0'(z), Yn+v0(z), Yn+v0'(z). -! - implicit none - - real ( kind = 8 ) a0 - complex ( kind = 8 ) ca - complex ( kind = 8 ) ca0 - complex ( kind = 8 ) cb - complex ( kind = 8 ) cbj(0:*) - complex ( kind = 8 ) cby(0:*) - complex ( kind = 8 ) cck - complex ( kind = 8 ) cdj(0:*) - complex ( kind = 8 ) cdy(0:*) - complex ( kind = 8 ) cec - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cf2 - complex ( kind = 8 ) cfac0 - complex ( kind = 8 ) ci - complex ( kind = 8 ) cju0 - complex ( kind = 8 ) cjv0 - complex ( kind = 8 ) cjvn - complex ( kind = 8 ) cpz - complex ( kind = 8 ) cqz - complex ( kind = 8 ) cr - complex ( kind = 8 ) cr0 - complex ( kind = 8 ) crp - complex ( kind = 8 ) crq - complex ( kind = 8 ) cs - complex ( kind = 8 ) cs0 - complex ( kind = 8 ) csk - complex ( kind = 8 ) cyv0 - complex ( kind = 8 ) cyy - real ( kind = 8 ) ga - real ( kind = 8 ) gb - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) n - real ( kind = 8 ) pi - real ( kind = 8 ) pv0 - real ( kind = 8 ) rp2 - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) vg - real ( kind = 8 ) vm - real ( kind = 8 ) vv - real ( kind = 8 ) w0 - complex ( kind = 8 ) z - complex ( kind = 8 ) z1 - complex ( kind = 8 ) z2 - complex ( kind = 8 ) zk - - pi = 3.141592653589793D+00 - rp2 = 0.63661977236758D+00 - ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) - a0 = abs ( z ) - z1 = z - z2 = z * z - n = int ( v ) - v0 = v - n - pv0 = pi * v0 - - if ( a0 < 1.0D-100 ) then - - do k = 0, n - cbj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cdj(k) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cby(k) = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cdy(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - end do - - if ( v0 == 0.0D+00 ) then - cbj(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cdj(1) = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) - else - cdj(0) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - end if - - vm = v - return - - end if - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - z1 = -z - end if - - if ( a0 <= 12.0D+00 ) then - - cjv0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 40 - cr = -0.25D+00 * cr * z2 / ( k * ( k + v0 ) ) - cjv0 = cjv0 + cr - if ( abs ( cr ) < abs ( cjv0 ) * 1.0D-15 ) then - exit - end if - end do - - vg = 1.0D+00 + v0 - call gamma ( vg, ga ) - ca = ( 0.5D+00 * z1 ) ** v0 / ga - cjv0 = cjv0 * ca - - else - - if ( a0 < 35.0D+00 ) then - k0 = 11 - else if ( a0 < 50.0D+00 ) then - k0 = 10 - else - k0 = 8 - end if - - vv = 4.0D+00 * v0 * v0 - cpz = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - crp = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - crp = -0.78125D-02 * crp & - * ( vv - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & - * ( vv - ( 4.0D+00 * k - 1.0D+00 ) **2 ) & - / ( k * ( 2.0D+00 * k - 1.0D+00 ) * z2 ) - cpz = cpz + crp - end do - cqz = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - crq = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - crq = -0.78125D-02 * crq & - * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - * ( vv - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & - / ( k * ( 2.0D+00 * k + 1.0D+00 ) * z2 ) - cqz = cqz + crq - end do - cqz = 0.125D+00 * ( vv - 1.0D+00 ) * cqz / z1 - zk = z1 - ( 0.5D+00 * v0 + 0.25D+00 ) * pi - ca0 = sqrt ( rp2 / z1 ) - cck = cos ( zk ) - csk = sin ( zk ) - cjv0 = ca0 * ( cpz * cck - cqz * csk ) - cyv0 = ca0 * ( cpz * csk + cqz * cck ) - - end if - - if ( a0 <= 12.0D+00 ) then - - if ( v0 .ne. 0.0D+00 ) then - - cjvn = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 40 - cr = -0.25D+00 * cr * z2 / ( k * ( k - v0 ) ) - cjvn = cjvn + cr - if ( abs ( cr ) < abs ( cjvn ) * 1.0D-15 ) then - exit - end if - end do - - vg = 1.0D+00 - v0 - call gamma ( vg, gb ) - cb = ( 2.0D+00 / z1 ) ** v0 / gb - cju0 = cjvn * cb - cyv0 = ( cjv0 * cos ( pv0 ) - cju0 ) / sin ( pv0 ) - - else - - cec = log ( z1 / 2.0D+00 ) + 0.5772156649015329D+00 - cs0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - w0 = 0.0D+00 - cr0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 30 - w0 = w0 + 1.0D+00 / k - cr0 = -0.25D+00 * cr0 / ( k * k ) * z2 - cs0 = cs0 + cr0 * w0 - end do - cyv0 = rp2 * ( cec * cjv0 - cs0 ) - - end if - - end if - - if ( n == 0 ) then - n = 1 - end if - - m = msta1 ( a0, 200 ) - if ( m < n ) then - n = m - else - m = msta2 ( a0, n, 15 ) - end if - - cf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cf1 = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) - do k = m, 0, -1 - cf = 2.0D+00 * ( v0 + k + 1.0D+00 ) / z1 * cf1 - cf2 - if ( k <= n ) then - cbj(k) = cf - end if - cf2 = cf1 - cf1 = cf - end do - - cs = cjv0 / cf - do k = 0, n - cbj(k) = cs * cbj(k) - end do - - if ( real ( z, kind = 8 ) < 0.0D+00) then - - cfac0 = exp ( pv0 * ci ) - if ( imag ( z ) < 0.0D+00 ) then - cyv0 = cfac0 * cyv0 - 2.0D+00 * ci * cos ( pv0 ) * cjv0 - else if ( 0.0D+00 < imag ( z ) ) then - cyv0 = cyv0 / cfac0 + 2.0D+00 * ci * cos ( pv0 ) * cjv0 - end if - - do k = 0, n - if ( imag ( z ) < 0.0D+00) then - cbj(k) = exp ( - pi * ( k + v0 ) * ci ) * cbj(k) - else if ( 0.0D+00 < imag ( z ) ) then - cbj(k) = exp ( pi * ( k + v0 ) * ci ) * cbj(k) - end if - end do - - z1 = z1 - - end if - - cby(0) = cyv0 - do k = 1, n - cyy = ( cbj(k) * cby(k-1) - 2.0D+00 / ( pi * z ) ) / cbj(k-1) - cby(k) = cyy - end do - - cdj(0) = v0 / z * cbj(0) - cbj(1) - do k = 1, n - cdj(k) = - ( k + v0 ) / z * cbj(k) + cbj(k-1) - end do - - cdy(0) = v0 / z * cby(0) - cby(1) - do k = 1, n - cdy(k) = cby(k-1) - ( k + v0 ) / z * cby(k) - end do - - vm = n + v0 - - return -end -subroutine clpmn ( mm, m, n, x, y, cpm, cpd ) - -!*****************************************************************************80 -! -!! CLPMN: associated Legendre functions and derivatives for complex argument. -! -! Discussion: -! -! Compute the associated Legendre functions Pmn(z) -! and their derivatives Pmn'(z) for a complex argument -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 01 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) MM, the physical dimension of CPM and CPD. -! -! Input, integer ( kind = 4 ) M, N, the order and degree of Pmn(z). -! -! Input, real ( kind = 8 ) X, Y, the real and imaginary parts of -! the argument Z. -! -! Output, complex ( kind = 8 ) CPM(0:MM,0:N), CPD(0:MM,0:N), the values of -! Pmn(z) and Pmn'(z). -! - implicit none - - integer ( kind = 4 ) mm - - complex ( kind = 8 ) cpd(0:mm,0:n) - complex ( kind = 8 ) cpm(0:mm,0:n) - integer ( kind = 4 ) i - integer ( kind = 4 ) j - integer ( kind = 4 ) ls - integer ( kind = 4 ) m - integer ( kind = 4 ) n - real ( kind = 8 ) x - real ( kind = 8 ) y - complex ( kind = 8 ) z - complex ( kind = 8 ) zq - complex ( kind = 8 ) zs - - z = cmplx ( x, y, kind = 8 ) - - do i = 0, n - do j = 0, m - cpm(j,i) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cpd(j,i) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - end do - end do - - cpm(0,0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - - if ( abs ( x ) == 1.0D+00 .and. y == 0.0D+00 ) then - - do i = 1, n - cpm(0,i) = x ** i - cpd(0,i) = 0.5D+00 * i * ( i + 1 ) * x ** ( i + 1 ) - end do - - do j = 1, n - do i = 1, m - if ( i == 1 ) then - cpd(i,j) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - else if ( i == 2 ) then - cpd(i,j) = -0.25D+00 & - * ( j + 2 ) * ( j + 1 ) * j * ( j - 1 ) * x ** ( j + 1 ) - end if - end do - end do - - return - - end if - - if ( 1.0D+00 < abs ( z ) ) then - ls = -1 - else - ls = 1 - end if - - zq = sqrt ( ls * ( 1.0D+00 - z * z ) ) - zs = ls * ( 1.0D+00 - z * z ) - do i = 1, m - cpm(i,i) = -ls * ( 2.0D+00 * i - 1.0D+00 ) * zq * cpm(i-1,i-1) - end do - do i = 0, m - cpm(i,i+1) = ( 2.0D+00 * i + 1.0D+00 ) * z * cpm(i,i) - end do - - do i = 0, m - do j = i + 2, n - cpm(i,j) = ( ( 2.0D+00 * j - 1.0D+00 ) * z * cpm(i,j-1) & - - ( i + j - 1.0D+00 ) * cpm(i,j-2) ) / ( j - i ) - end do - end do - - cpd(0,0) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - do j = 1, n - cpd(0,j) = ls * j * ( cpm(0,j-1) - z * cpm(0,j) ) / zs - end do - - do i = 1, m - do j = i, n - cpd(i,j) = ls * i * z * cpm(i,j) / zs & - + ( j + i ) * ( j - i + 1.0D+00 ) / zq * cpm(i-1,j) - end do - end do - - return -end -subroutine clpn ( n, x, y, cpn, cpd ) - -!*****************************************************************************80 -! -!! CLPN computes Legendre functions and derivatives for complex argument. -! -! Discussion: -! -! Compute Legendre polynomials Pn(z) and their derivatives Pn'(z) for -! a complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 15 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the degree. -! -! Input, real ( kind = 8 ) X, Y, the real and imaginary parts -! of the argument. -! -! Output, complex ( kind = 8 ) CPN(0:N), CPD(0:N), the values of Pn(z) -! and Pn'(z). -! - implicit none - - integer ( kind = 4 ) n - - complex ( kind = 8 ) cp0 - complex ( kind = 8 ) cp1 - complex ( kind = 8 ) cpd(0:n) - complex ( kind = 8 ) cpf - complex ( kind = 8 ) cpn(0:n) - integer ( kind = 4 ) k - real ( kind = 8 ) x - real ( kind = 8 ) y - complex ( kind = 8 ) z - - z = cmplx ( x, y, kind = 8 ) - - cpn(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cpn(1) = z - cpd(0) = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cpd(1) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - - cp0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cp1 = z - do k = 2, n - cpf = ( 2.0D+00 * k - 1.0D+00 ) / k * z * cp1 - ( k - 1.0D+00 ) / k * cp0 - cpn(k) = cpf - if ( abs ( x ) == 1.0D+00 .and. y == 0.0D+00 ) then - cpd(k) = 0.5D+00 * x ** ( k + 1 ) * k * ( k + 1.0D+00 ) - else - cpd(k) = k * ( cp1 - z * cpf ) / ( 1.0D+00 - z * z ) - end if - cp0 = cp1 - cp1 = cpf - end do - - return -end -subroutine clqmn ( mm, m, n, x, y, cqm, cqd ) - -!*****************************************************************************80 -! -!! CLQMN: associated Legendre functions and derivatives for complex argument. -! -! Discussion: -! -! This procedure computes the associated Legendre functions of the second -! kind, Qmn(z) and Qmn'(z), for a complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 02 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) MM, the physical dimension of CQM and CQD. -! -! Input, integer ( kind = 4 ) M, N, the order and degree of Qmn(z). -! -! Input, real ( kind = 8 ) X, Y, the real and imaginary parts of the -! argument Z. -! -! Output, complex ( kind = 8 ) CQM(0:MM,0:N), CQD(0:MM,0:N), the values of -! Qmn(z) and Qmn'(z). -! - implicit none - - integer ( kind = 4 ) mm - integer ( kind = 4 ) n - - complex ( kind = 8 ) cq0 - complex ( kind = 8 ) cq1 - complex ( kind = 8 ) cq10 - complex ( kind = 8 ) cqf - complex ( kind = 8 ) cqf0 - complex ( kind = 8 ) cqf1 - complex ( kind = 8 ) cqf2 - complex ( kind = 8 ) cqm(0:mm,0:n) - complex ( kind = 8 ) cqd(0:mm,0:n) - integer ( kind = 4 ) i - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) km - integer ( kind = 4 ) ls - integer ( kind = 4 ) m - real ( kind = 8 ) x - real ( kind = 8 ) xc - real ( kind = 8 ) y - complex ( kind = 8 ) z - complex ( kind = 8 ) zq - complex ( kind = 8 ) zs - - z = cmplx ( x, y, kind = 8 ) - - if ( abs ( x ) == 1.0D+00 .and. y == 0.0D+00 ) then - do i = 0, m - do j = 0, n - cqm(i,j) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cqd(i,j) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - end do - end do - return - end if - - xc = abs ( z ) - - if ( imag ( z ) == 0.0D+00 .or. xc < 1.0D+00 ) then - ls = 1 - end if - - if ( 1.0D+00 < xc ) then - ls = -1 - end if - - zq = sqrt ( ls * ( 1.0D+00 - z * z ) ) - zs = ls * ( 1.0D+00 - z * z ) - cq0 = 0.5D+00 * log ( ls * ( 1.0D+00 + z ) / ( 1.0D+00 - z ) ) - - if ( xc < 1.0001D+00 ) then - - cqm(0,0) = cq0 - cqm(0,1) = z * cq0 - 1.0D+00 - cqm(1,0) = -1.0D+00 / zq - cqm(1,1) = - zq * ( cq0 + z / ( 1.0D+00 - z * z ) ) - do i = 0, 1 - do j = 2, n - cqm(i,j) = ( ( 2.0D+00 * j - 1.0D+00 ) * z * cqm(i,j-1) & - - ( j + i - 1.0D+00 ) * cqm(i,j-2) ) / ( j - i ) - end do - end do - - do j = 0, n - do i = 2, m - cqm(i,j) = -2.0D+00 * ( i - 1.0D+00 ) * z / zq * cqm(i-1,j) & - - ls * ( j + i - 1.0D+00 ) * ( j - i + 2.0D+00 ) * cqm(i-2,j) - end do - end do - - else - - if ( 1.1D+00 < xc ) then - km = 40 + m + n - else - km = ( 40 + m + n ) * int ( - 1.0D+00 - 1.8D+00 * log ( xc - 1.0D+00 ) ) - end if - - cqf2 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cqf1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = km, 0, -1 - cqf0 = ( ( 2 * k + 3.0D+00 ) * z * cqf1 & - - ( k + 2.0D+00 ) * cqf2 ) / ( k + 1.0D+00 ) - if ( k <= n ) then - cqm(0,k) = cqf0 - end if - cqf2 = cqf1 - cqf1 = cqf0 - end do - - do k = 0, n - cqm(0,k) = cq0 * cqm(0,k) / cqf0 - end do - - cqf2 = 0.0D+00 - cqf1 = 1.0D+00 - do k = km, 0, -1 - cqf0 = ( ( 2 * k + 3.0D+00 ) * z * cqf1 & - - ( k + 1.0D+00 ) * cqf2 ) / ( k + 2.0D+00 ) - if ( k <= n ) then - cqm(1,k) = cqf0 - end if - cqf2 = cqf1 - cqf1 = cqf0 - end do - - cq10 = -1.0D+00 / zq - do k = 0, n - cqm(1,k) = cq10 * cqm(1,k) / cqf0 - end do - - do j = 0, n - cq0 = cqm(0,j) - cq1 = cqm(1,j) - do i = 0, m - 2 - cqf = -2.0D+00 * ( i + 1 ) * z / zq * cq1 & - + ( j - i ) * ( j + i + 1.0D+00 ) * cq0 - cqm(i+2,j) = cqf - cq0 = cq1 - cq1 = cqf - end do - end do - - end if - - cqd(0,0) = ls / zs - do j = 1, n - cqd(0,j) = ls * j * ( cqm(0,j-1) - z * cqm(0,j) ) / zs - end do - - do j = 0, n - do i = 1, m - cqd(i,j) = ls * i * z / zs * cqm(i,j) & - + ( i + j ) * ( j - i + 1.0D+00 ) / zq * cqm(i-1,j) - end do - end do - - return -end -subroutine clqn ( n, x, y, cqn, cqd ) - -!*****************************************************************************80 -! -!! CLQN: Legendre function Qn(z) and derivative Wn'(z) for complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 01 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the degree of Qn(z). -! -! Input, real ( kind = 8 ) X, Y, the real and imaginary parts of the -! argument Z. -! -! Output, complex ( kind = 8 ) CQN(0:N), CQD(0:N), the values of Qn(z) -! and Qn'(z. -! - implicit none - - integer ( kind = 4 ) n - - complex ( kind = 8 ) cq0 - complex ( kind = 8 ) cq1 - complex ( kind = 8 ) cqf0 - complex ( kind = 8 ) cqf1 - complex ( kind = 8 ) cqf2 - complex ( kind = 8 ) cqn(0:n) - complex ( kind = 8 ) cqd(0:n) - integer ( kind = 4 ) k - integer ( kind = 4 ) km - integer ( kind = 4 ) ls - real ( kind = 8 ) x - real ( kind = 8 ) y - complex ( kind = 8 ) z - - z = cmplx ( x, y, kind = 8 ) - - if ( z == 1.0D+00 ) then - do k = 0, n - cqn(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cqd(k) = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - end do - return - end if - - if ( 1.0D+00 < abs ( z ) ) then - ls = -1 - else - ls = +1 - end if - - cq0 = 0.5D+00 * log ( ls * ( 1.0D+00 + z ) / ( 1.0D+00 - z ) ) - cq1 = z * cq0 - 1.0D+00 - cqn(0) = cq0 - cqn(1) = cq1 - - if ( abs ( z ) < 1.0001D+00 ) then - - cqf0 = cq0 - cqf1 = cq1 - do k = 2, n - cqf2 = ( ( 2.0D+00 * k - 1.0D+00 ) * z * cqf1 & - - ( k - 1.0D+00 ) * cqf0 ) / k - cqn(k) = cqf2 - cqf0 = cqf1 - cqf1 = cqf2 - end do - - else - - if ( 1.1D+00 < abs ( z ) ) then - km = 40 + n - else - km = ( 40 + n ) * int ( - 1.0D+00 & - - 1.8D+00 * log ( abs ( z - 1.0D+00 ) ) ) - end if - - cqf2 = 0.0D+00 - cqf1 = 1.0D+00 - do k = km, 0, -1 - cqf0 = ( ( 2 * k + 3.0D+00 ) * z * cqf1 & - - ( k + 2.0D+00 ) * cqf2 ) / ( k + 1.0D+00 ) - if ( k <= n ) then - cqn(k) = cqf0 - end if - cqf2 = cqf1 - cqf1 = cqf0 - end do - do k = 0, n - cqn(k) = cqn(k) * cq0 / cqf0 - end do - end if - - cqd(0) = ( cqn(1) - z * cqn(0) ) / ( z * z - 1.0D+00 ) - do k = 1, n - cqd(k) = ( k * z * cqn(k) - k * cqn(k-1) ) / ( z * z - 1.0D+00 ) - end do - - return -end -subroutine comelp ( hk, ck, ce ) - -!*****************************************************************************80 -! -!! COMELP computes complete elliptic integrals K(k) and E(k). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 07 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) HK, the modulus. 0 <= HK <= 1. -! -! Output, real ( kind = 8 ) CK, CE, the values of K(HK) and E(HK). -! - implicit none - - real ( kind = 8 ) ae - real ( kind = 8 ) ak - real ( kind = 8 ) be - real ( kind = 8 ) bk - real ( kind = 8 ) ce - real ( kind = 8 ) ck - real ( kind = 8 ) hk - real ( kind = 8 ) pk - - pk = 1.0D+00 - hk * hk - - if ( hk == 1.0D+00 ) then - - ck = 1.0D+300 - ce = 1.0D+00 - - else - - ak = ((( & - 0.01451196212D+00 * pk & - + 0.03742563713D+00 ) * pk & - + 0.03590092383D+00 ) * pk & - + 0.09666344259D+00 ) * pk & - + 1.38629436112D+00 - - bk = ((( & - 0.00441787012D+00 * pk & - + 0.03328355346D+00 ) * pk & - + 0.06880248576D+00 ) * pk & - + 0.12498593597D+00 ) * pk & - + 0.5D+00 - - ck = ak - bk * log ( pk ) - - ae = ((( & - 0.01736506451D+00 * pk & - + 0.04757383546D+00 ) * pk & - + 0.0626060122D+00 ) * pk & - + 0.44325141463D+00 ) * pk & - + 1.0D+00 - - be = ((( & - 0.00526449639D+00 * pk & - + 0.04069697526D+00 ) * pk & - + 0.09200180037D+00 ) * pk & - + 0.2499836831D+00 ) * pk - - ce = ae - be * log ( pk ) - - end if - - return -end -subroutine cpbdn ( n, z, cpb, cpd ) - -!*****************************************************************************80 -! -!! CPBDN: parabolic cylinder function Dn(z) and Dn'(z) for complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 29 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) CPB(0:N), CPD(0:N), the values of Dn(z) -! and Dn'(z). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) a0 - complex ( kind = 8 ) c0 - complex ( kind = 8 ) ca0 - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf0 - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cfa - complex ( kind = 8 ) cfb - complex ( kind = 8 ) cpb(0:n) - complex ( kind = 8 ) cpd(0:n) - complex ( kind = 8 ) cs0 - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) n0 - integer ( kind = 4 ) n1 - integer ( kind = 4 ) nm1 - real ( kind = 8 ) pi - real ( kind = 8 ) x - complex ( kind = 8 ) z - complex ( kind = 8 ) z1 - - pi = 3.141592653589793D+00 - x = real ( z, kind = 8 ) - a0 = abs ( z ) - c0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - ca0 = exp ( -0.25D+00 * z * z ) - - if ( 0 <= n ) then - - cf0 = ca0 - cf1 = z * ca0 - cpb(0) = cf0 - cpb(1) = cf1 - do k = 2, n - cf = z * cf1 - ( k - 1.0D+00 ) * cf0 - cpb(k) = cf - cf0 = cf1 - cf1 = cf - end do - - else - - n0 = -n - - if ( x <= 0.0D+00 .or. abs ( z ) == 0.0D+00 ) then - - cf0 = ca0 - cpb(0) = cf0 - z1 = - z - if ( a0 <= 7.0D+00 ) then - call cpdsa ( -1, z1, cf1 ) - else - call cpdla ( -1, z1, cf1 ) - end if - cf1 = sqrt ( 2.0D+00 * pi ) / ca0 - cf1 - cpb(1) = cf1 - do k = 2, n0 - cf = ( - z * cf1 + cf0 ) / ( k - 1.0D+00 ) - cpb(k) = cf - cf0 = cf1 - cf1 = cf - end do - - else - - if ( a0 <= 3.0D+00 ) then - - call cpdsa ( -n0, z, cfa ) - cpb(n0) = cfa - n1 = n0 + 1 - call cpdsa ( -n1, z, cfb ) - cpb(n1) = cfb - nm1 = n0 - 1 - do k = nm1, 0, -1 - cf = z * cfa + ( k + 1.0D+00 ) * cfb - cpb(k) = cf - cfb = cfa - cfa = cf - end do - - else - - m = 100 + abs ( n ) - cfa = c0 - cfb = cmplx ( 1.0D-30, 0.0D+00, kind = 8 ) - do k = m, 0, -1 - cf = z * cfb + ( k + 1.0D+00 ) * cfa - if ( k <= n0 ) then - cpb(k) = cf - end if - cfa = cfb - cfb = cf - end do - cs0 = ca0 / cf - do k = 0, n0 - cpb(k) = cs0 * cpb(k) - end do - - end if - - end if - - end if - - cpd(0) = -0.5D+00 * z * cpb(0) - - if ( 0 <= n ) then - do k = 1, n - cpd(k) = -0.5D+00 * z * cpb(k) + k * cpb(k-1) - end do - else - do k = 1, n0 - cpd(k) = 0.5D+00 * z * cpb(k) - cpb(k-1) - end do - end if - - return -end -subroutine cpdla ( n, z, cdn ) - -!****************************************************************************80 -! -!! CPDLA computes complex parabolic cylinder function Dn(z) for large argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 07 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer N, the order. -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) CDN, the function value. -! - implicit none - - complex ( kind = 8 ) cb0 - complex ( kind = 8 ) cdn - complex ( kind = 8 ) cr - integer ( kind = 4 ) k - integer ( kind = 4 ) n - complex ( kind = 8 ) z - - cb0 = z ** n * exp ( -0.25D+00 * z * z ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cdn = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - - do k = 1, 16 - - cr = -0.5D+00 * cr * ( 2.0D+00 * k - n - 1.0D+00 ) & - * ( 2.0D+00 * k - n - 2.0D+00 ) / ( k * z * z ) - - cdn = cdn + cr - - if ( abs ( cr ) < abs ( cdn ) * 1.0D-12 ) then - exit - end if - - end do - - cdn = cb0 * cdn - - return -end -subroutine cpdsa ( n, z, cdn ) - -!*****************************************************************************80 -! -!! CPDSA computes complex parabolic cylinder function Dn(z) for small argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 29 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) CDN, the value of DN(z). -! - implicit none - - complex ( kind = 8 ) ca0 - complex ( kind = 8 ) cb0 - complex ( kind = 8 ) cdn - complex ( kind = 8 ) cdw - complex ( kind = 8 ) cr - real ( kind = 8 ) eps - real ( kind = 8 ) g0 - real ( kind = 8 ) g1 - real ( kind = 8 ) ga0 - real ( kind = 8 ) gm - integer ( kind = 4 ) m - integer ( kind = 4 ) n - real ( kind = 8 ) pd - real ( kind = 8 ) pi - real ( kind = 8 ) sq2 - real ( kind = 8 ) va0 - real ( kind = 8 ) vm - real ( kind = 8 ) vt - real ( kind = 8 ) xn - complex ( kind = 8 ) z - - eps = 1.0D-15 - pi = 3.141592653589793D+00 - sq2 = sqrt ( 2.0D+00 ) - ca0 = exp ( - 0.25D+00 * z * z ) - va0 = 0.5D+00 * ( 1.0D+00 - n ) - - if ( n == 0 ) then - - cdn = ca0 - - else - - if ( abs ( z ) == 0.0D+00 ) then - - if ( va0 <= 0.0D+00 .and. va0 == int ( va0 ) ) then - cdn = 0.0D+00 - else - call gaih ( va0, ga0 ) - pd = sqrt ( pi ) / ( 2.0D+00 ** ( -0.5D+00 * n ) * ga0 ) - cdn = cmplx ( pd, 0.0D+00, kind = 8 ) - end if - - else - - xn = - n - call gaih ( xn, g1 ) - cb0 = 2.0D+00 ** ( -0.5D+00 * n - 1.0D+00 ) * ca0 / g1 - vt = -0.5D+00 * n - call gaih ( vt, g0 ) - cdn = cmplx ( g0, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - - do m = 1, 250 - vm = 0.5D+00 * ( m - n ) - call gaih ( vm, gm ) - cr = - cr * sq2 * z / m - cdw = gm * cr - cdn = cdn + cdw - if ( abs ( cdw ) < abs ( cdn ) * eps ) then - exit - end if - end do - - cdn = cb0 * cdn - - end if - - end if - - return -end -subroutine cpsi ( x, y, psr, psi ) - -!*****************************************************************************80 -! -!! CPSI computes the psi function for a complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 16 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, Y, the real and imaginary parts -! of the argument. -! -! Output, real ( kind = 8 ) PSR, PSI, the real and imaginary parts -! of the function value. -! - implicit none - - real ( kind = 8 ), save, dimension ( 8 ) :: a = (/ & - -0.8333333333333D-01, 0.83333333333333333D-02, & - -0.39682539682539683D-02, 0.41666666666666667D-02, & - -0.75757575757575758D-02, 0.21092796092796093D-01, & - -0.83333333333333333D-01, 0.4432598039215686D+00 /) - real ( kind = 8 ) ct2 - integer ( kind = 4 ) k - integer ( kind = 4 ) n - real ( kind = 8 ) pi - real ( kind = 8 ) psi - real ( kind = 8 ) psr - real ( kind = 8 ) ri - real ( kind = 8 ) rr - real ( kind = 8 ) th - real ( kind = 8 ) tm - real ( kind = 8 ) tn - real ( kind = 8 ) x - real ( kind = 8 ) x0 - real ( kind = 8 ) x1 - real ( kind = 8 ) y - real ( kind = 8 ) y1 - real ( kind = 8 ) z0 - real ( kind = 8 ) z2 - - pi = 3.141592653589793D+00 - - if ( y == 0.0D+00 .and. x == int ( x ) .and. x <= 0.0D+00 ) then - - psr = 1.0D+300 - psi = 0.0D+00 - - else - - if ( x < 0.0D+00 ) then - x1 = x - y1 = y - x = -x - y = -y - end if - - x0 = x - - if ( x < 8.0D+00 ) then - n = 8 - int ( x ) - x0 = x + n - end if - - if ( x0 == 0.0D+00 ) then - if ( y /= 0.0D+00 ) then - th = 0.5D+00 * pi - else - th = 0.0D+00 - end if - else - th = atan ( y / x0 ) - end if - - z2 = x0 * x0 + y * y - z0 = sqrt ( z2 ) - psr = log ( z0 ) - 0.5D+00 * x0 / z2 - psi = th + 0.5D+00 * y / z2 - do k = 1, 8 - psr = psr + a(k) * z2 ** ( - k ) * cos ( 2.0D+00 * k * th ) - psi = psi - a(k) * z2 ** ( - k ) * sin ( 2.0D+00 * k * th ) - end do - - if ( x < 8.0D+00 ) then - rr = 0.0D+00 - ri = 0.0D+00 - do k = 1, n - rr = rr + ( x0 - k ) / ( ( x0 - k ) ** 2.0D+00 + y * y ) - ri = ri + y / ( ( x0 - k ) ** 2.0D+00 + y * y ) - end do - psr = psr - rr - psi = psi + ri - end if - - if ( x1 < 0.0D+00 ) then - tn = tan ( pi * x ) - tm = tanh ( pi * y ) - ct2 = tn * tn + tm * tm - psr = psr + x / ( x * x + y * y ) + pi * ( tn - tn * tm * tm ) / ct2 - psi = psi - y / ( x * x + y * y ) - pi * tm * ( 1.0D+00 + tn * tn ) / ct2 - x = x1 - y = y1 - end if - - end if - - return -end -subroutine csphik ( n, z, nm, csi, cdi, csk, cdk ) - -!*****************************************************************************80 -! -!! CSPHIK: complex modified spherical Bessel functions and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 29 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of in(z) and kn(z). -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, complex ( kind = 8 ) CSI(0:N), CDI(0:N), CSK(0:N), CDK(0:N), -! the values of in(z), in'(z), kn(z), kn'(z). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) a0 - complex ( kind = 8 ) ccosh1 - complex ( kind = 8 ) cdi(0:n) - complex ( kind = 8 ) cdk(0:n) - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf0 - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) ci - complex ( kind = 8 ) cs - complex ( kind = 8 ) csi(0:n) - complex ( kind = 8 ) csi0 - complex ( kind = 8 ) csi1 - complex ( kind = 8 ) csinh1 - complex ( kind = 8 ) csk(0:n) - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - real ( kind = 8 ) pi - complex ( kind = 8 ) z - - pi = 3.141592653589793D+00 - a0 = abs ( z ) - nm = n - - if ( a0 < 1.0D-60 ) then - do k = 0, n - csi(k) = 0.0D+00 - cdi(k) = 0.0D+00 - csk(k) = 1.0D+300 - cdk(k) = -1.0D+300 - end do - csi(0) = 1.0D+00 - cdi(1) = 0.3333333333333333D+00 - return - end if - - ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) - csinh1 = sin ( ci * z ) / ci - ccosh1 = cos ( ci * z ) - csi0 = csinh1 / z - csi1 = ( - csinh1 / z + ccosh1 ) / z - csi(0) = csi0 - csi(1) = csi1 - - if ( 2 <= n ) then - - m = msta1 ( a0, 200 ) - if ( m < n ) then - nm = m - else - m = msta2 ( a0, n, 15 ) - end if - - cf0 = 0.0D+00 - cf1 = 1.0D+00-100 - do k = m, 0, -1 - cf = ( 2.0D+00 * k + 3.0D+00 ) * cf1 / z + cf0 - if ( k <= nm ) then - csi(k) = cf - end if - cf0 = cf1 - cf1 = cf - end do - - if ( abs ( csi0 ) <= abs ( csi1 ) ) then - cs = csi1 / cf0 - else - cs = csi0 / cf - end if - - do k = 0, nm - csi(k) = cs * csi(k) - end do - - end if - - cdi(0) = csi(1) - do k = 1, nm - cdi(k) = csi(k-1) - ( k + 1.0D+00 ) * csi(k) / z - end do - - csk(0) = 0.5D+00 * pi / z * exp ( - z ) - csk(1) = csk(0) * ( 1.0D+00 + 1.0D+00 / z ) - do k = 2, nm - if ( abs ( csi(k-2) ) < abs ( csi(k-1) ) ) then - csk(k) = ( 0.5D+00 * pi / ( z * z ) - csi(k) * csk(k-1) ) / csi(k-1) - else - csk(k) = ( csi(k) * csk(k-2) + ( k - 0.5D+00 ) * pi / z ** 3 ) / csi(k-2) - end if - end do - - cdk(0) = -csk(1) - do k = 1, nm - cdk(k) = - csk(k-1) - ( k + 1.0D+00 ) * csk(k) / z - end do - - return -end -subroutine csphjy ( n, z, nm, csj, cdj, csy, cdy ) - -!*****************************************************************************80 -! -!! CSPHJY: spherical Bessel functions jn(z) and yn(z) for complex argument. -! -! Discussion: -! -! This procedure computes spherical Bessel functions jn(z) and yn(z) -! and their derivatives for a complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 01 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of jn(z) and yn(z). -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, complex ( kind = 8 ) CSJ(0:N0, CDJ(0:N), CSY(0:N), CDY(0:N), -! the values of jn(z), jn'(z), yn(z), yn'(z). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) a0 - complex ( kind = 8 ) csj(0:n) - complex ( kind = 8 ) cdj(0:n) - complex ( kind = 8 ) csy(0:n) - complex ( kind = 8 ) cdy(0:n) - complex ( kind = 8 ) cf - complex ( kind = 8 ) cf0 - complex ( kind = 8 ) cf1 - complex ( kind = 8 ) cs - complex ( kind = 8 ) csa - complex ( kind = 8 ) csb - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - complex ( kind = 8 ) z - - a0 = abs ( z ) - nm = n - - if ( a0 < 1.0D-60 ) then - do k = 0, n - csj(k) = 0.0D+00 - cdj(k) = 0.0D+00 - csy(k) = -1.0D+300 - cdy(k) = 1.0D+300 - end do - csj(0) = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cdj(1) = cmplx ( 0.333333333333333D+00, 0.0D+00, kind = 8 ) - return - end if - - csj(0) = sin ( z ) / z - csj(1) = ( csj(0) - cos ( z ) ) / z - - if ( 2 <= n ) then - csa = csj(0) - csb = csj(1) - m = msta1 ( a0, 200 ) - if ( m < n ) then - nm = m - else - m = msta2 ( a0, n, 15 ) - end if - cf0 = 0.0D+00 - cf1 = 1.0D+00-100 - do k = m, 0, -1 - cf = ( 2.0D+00 * k + 3.0D+00 ) * cf1 / z - cf0 - if ( k <= nm ) then - csj(k) = cf - end if - cf0 = cf1 - cf1 = cf - end do - - if ( abs ( csa ) <= abs ( csb ) ) then - cs = csb / cf0 - else - cs = csa / cf - end if - - do k = 0, nm - csj(k) = cs * csj(k) - end do - - end if - - cdj(0) = ( cos ( z ) - sin ( z ) / z ) / z - do k = 1, nm - cdj(k) = csj(k-1) - ( k + 1.0D+00 ) * csj(k) / z - end do - csy(0) = - cos ( z ) / z - csy(1) = ( csy(0) - sin ( z ) ) / z - cdy(0) = ( sin ( z ) + cos ( z ) / z ) / z - cdy(1) = ( 2.0D+00 * cdy(0) - cos ( z ) ) / z - - do k = 2, nm - if ( abs ( csj(k-2) ) < abs ( csj(k-1) ) ) then - csy(k) = ( csj(k) * csy(k-1) - 1.0D+00 / ( z * z ) ) / csj(k-1) - else - csy(k) = ( csj(k) * csy(k-2) & - - ( 2.0D+00 * k - 1.0D+00 ) / z ** 3 ) / csj(k-2) - end if - end do - - do k = 2, nm - cdy(k) = csy(k-1) - ( k + 1.0D+00 ) * csy(k) / z - end do - - return -end -subroutine cv0 ( kd, m, q, a0 ) - -!*****************************************************************************80 -! -!! CV0 computes the initial characteristic value of Mathieu functions. -! -! Discussion: -! -! This procedure computes the initial characteristic value of Mathieu -! functions for m <= 12 or q <= 300 or q <= m*m. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 03 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KD, the case code: -! 1, for cem(x,q) ( m = 0,2,4,...) -! 2, for cem(x,q) ( m = 1,3,5,...) -! 3, for sem(x,q) ( m = 1,3,5,...) -! 4, for sem(x,q) ( m = 2,4,6,...) -! -! Input, integer ( kind = 4 ) M, the order of the functions. -! -! Input, real ( kind = 8 ) Q, the parameter of the functions. -! -! Output, real ( kind = 8 ) A0, the characteristic value. -! - implicit none - - real ( kind = 8 ) a0 - integer ( kind = 4 ) kd - integer ( kind = 4 ) m - real ( kind = 8 ) q - real ( kind = 8 ) q2 - - q2 = q * q - - if ( m == 0 ) then - - if ( q <= 1.0D+00 ) then - - a0 = ((( & - 0.0036392D+00 * q2 & - - 0.0125868D+00 ) * q2 & - + 0.0546875D+00 ) * q2 & - - 0.5D+00 ) * q2 - - else if ( q <= 10.0D+00 ) then - - a0 = (( & - 3.999267D-03 * q & - - 9.638957D-02 ) * q & - - 0.88297D+00 ) * q & - + 0.5542818D+00 - - else - - call cvql ( kd, m, q, a0 ) - - end if - - else if ( m == 1 ) then - - if ( q <= 1.0D+00 .and. kd == 2 ) then - - a0 = ((( & - - 6.51D-04 * q & - - 0.015625D+00 ) * q & - - 0.125D+00 ) * q & - + 1.0D+00 ) * q & - + 1.0D+00 - - else if ( q <= 1.0D+00 .and. kd == 3 ) then - - a0 = ((( & - - 6.51D-04 * q & - + 0.015625D+00 ) * q & - - 0.125D+00 ) * q & - - 1.0D+00 ) * q & - + 1.0D+00 - - else if ( q <= 10.0D+00 .and. kd == 2 ) then - - a0 = ((( & - - 4.94603D-04 * q & - + 1.92917D-02 ) * q & - - 0.3089229D+00 ) * q & - + 1.33372D+00 ) * q & - + 0.811752D+00 - - else if ( q <= 10.0D+00 .and. kd == 3 ) then - - a0 = (( & - 1.971096D-03 * q & - - 5.482465D-02 ) * q & - - 1.152218D+00 ) * q & - + 1.10427D+00 - - else - - call cvql ( kd, m, q, a0 ) - - end if - - else if ( m == 2 ) then - - if ( q <= 1.0D+00 .and. kd == 1 ) then - - a0 = ((( & - - 0.0036391D+00 * q2 & - + 0.0125888D+00 ) * q2 & - - 0.0551939D+00 ) * q2 & - + 0.416667D+00 ) * q2 + 4.0D+00 - - else if ( q <= 1.0D+00 .and. kd == 4 ) then - - a0 = ( & - 0.0003617D+00 * q2 & - - 0.0833333D+00 ) * q2 + 4.0D+00 - - else if ( q <= 15.0D+00 .and. kd == 1 ) then - - a0 = ((( & - 3.200972D-04 * q & - - 8.667445D-03 ) * q & - - 1.829032D-04 ) * q & - + 0.9919999D+00 ) * q & - + 3.3290504D+00 - - else if ( q <= 10.0D+00 .and. kd == 4 ) then - - a0 = (( & - 2.38446D-03 * q & - - 0.08725329D+00 ) * q & - - 4.732542D-03 ) * q & - + 4.00909D+00 - - else - - call cvql ( kd, m, q, a0 ) - - end if - - else if ( m == 3 ) then - - if ( q <= 1.0D+00 .and. kd == 2 ) then - a0 = (( & - 6.348D-04 * q & - + 0.015625D+00 ) * q & - + 0.0625 ) * q2 & - + 9.0D+00 - else if ( q <= 1.0D+00 .and. kd == 3 ) then - a0 = (( & - 6.348D-04 * q & - - 0.015625D+00 ) * q & - + 0.0625D+00 ) * q2 & - + 9.0D+00 - else if ( q <= 20.0D+00 .and. kd == 2 ) then - a0 = ((( & - 3.035731D-04 * q & - - 1.453021D-02 ) * q & - + 0.19069602D+00 ) * q & - - 0.1039356D+00 ) * q & - + 8.9449274D+00 - else if ( q <= 15.0D+00 .and. kd == 3 ) then - a0 = (( & - 9.369364D-05 * q & - - 0.03569325D+00 ) * q & - + 0.2689874D+00 ) * q & - + 8.771735D+00 - else - call cvql ( kd, m, q, a0 ) - end if - - else if ( m == 4 ) then - - if ( q <= 1.0D+00 .and. kd == 1 ) then - a0 = (( & - - 2.1D-06 * q2 & - + 5.012D-04 ) * q2 & - + 0.0333333 ) * q2 & - + 16.0D+00 - else if ( q <= 1.0D+00 .and. kd == 4 ) then - a0 = (( & - 3.7D-06 * q2 & - - 3.669D-04 ) * q2 & - + 0.0333333D+00 ) * q2 & - + 16.0D+00 - else if ( q <= 25.0D+00 .and. kd == 1 ) then - a0 = ((( & - 1.076676D-04 * q & - - 7.9684875D-03 ) * q & - + 0.17344854D+00 ) * q & - - 0.5924058D+00 ) * q & - + 16.620847D+00 - else if ( q <= 20.0D+00 .and. kd == 4 ) then - a0 = (( & - - 7.08719D-04 * q & - + 3.8216144D-03 ) * q & - + 0.1907493D+00 ) * q & - + 15.744D+00 - else - call cvql ( kd, m, q, a0 ) - end if - - else if ( m == 5 ) then - - if ( q <= 1.0D+00 .and. kd == 2 ) then - a0 = (( & - 6.8D-6 * q & - + 1.42D-05 ) * q2 & - + 0.0208333D+00 ) * q2 & - + 25.0D+00 - else if ( q <= 1.0D+00 .and. kd == 3 ) then - a0 = (( & - - 6.8D-06 * q & - + 1.42D-05 ) * q2 & - + 0.0208333D+00 ) * q2 & - + 25.0D+00 - else if ( q <= 35.0D+00 .and. kd == 2 ) then - a0 = ((( & - 2.238231D-05 * q & - - 2.983416D-03 ) * q & - + 0.10706975D+00 ) * q & - - 0.600205D+00 ) * q & - + 25.93515D+00 - else if ( q <= 25.0D+00 .and. kd == 3 ) then - a0 = (( & - - 7.425364D-04 * q & - + 2.18225D-02 ) * q & - + 4.16399D-02 ) * q & - + 24.897D+00 - else - call cvql ( kd, m, q, a0 ) - end if - - else if ( m == 6 ) then - - if ( q <= 1.0D+00 ) then - a0 = ( 0.4D-06 * q2 + 0.0142857 ) * q2 + 36.0D+00 - else if ( q <= 40.0D+00 .and. kd == 1 ) then - a0 = ((( & - - 1.66846D-05 * q & - + 4.80263D-04 ) * q & - + 2.53998D-02 ) * q & - - 0.181233D+00 ) * q & - + 36.423D+00 - else if ( q <= 35.0D+00 .and. kd == 4 ) then - a0 = (( & - - 4.57146D-04 * q & - + 2.16609D-02 ) * q & - - 2.349616D-02 ) * q & - + 35.99251D+00 - else - call cvql ( kd, m, q, a0 ) - end if - - else if ( m == 7 ) then - - if ( q <= 10.0D+00 ) then - call cvqm ( m, q, a0 ) - else if ( q <= 50.0D+00 .and. kd == 2 ) then - a0 = ((( & - - 1.411114D-05 * q & - + 9.730514D-04 ) * q & - - 3.097887D-03 ) * q & - + 3.533597D-02 ) * q & - + 49.0547D+00 - else if ( q <= 40.0D+00 .and. kd == 3 ) then - a0 = (( & - - 3.043872D-04 * q & - + 2.05511D-02 ) * q & - - 9.16292D-02 ) * q & - + 49.19035D+00 - else - call cvql ( kd, m, q, a0 ) - end if - - else if ( 8 <= m ) then - - if ( q <= 3.0D+00 * m ) then - call cvqm ( m, q, a0 ) - else if ( m * m .lt. q ) then - call cvql ( kd, m, q, a0 ) - else if ( m == 8 .and. kd == 1 ) then - a0 = ((( & - 8.634308D-06 * q & - - 2.100289D-03 ) * q & - + 0.169072D+00 ) * q & - - 4.64336D+00 ) * q & - + 109.4211D+00 - else if ( m == 8 .and. kd == 4 ) then - a0 = (( & - - 6.7842D-05 * q & - + 2.2057D-03 ) * q & - + 0.48296D+00 ) * q & - + 56.59D+00 - else if ( m == 9 .and. kd == 2 ) then - a0 = ((( & - 2.906435D-06 * q & - - 1.019893D-03 ) * q & - + 0.1101965D+00 ) * q & - - 3.821851D+00 ) * q & - + 127.6098D+00 - else if ( m == 9 .and. kd == 3 ) then - a0 = (( & - - 9.577289D-05 * q & - + 0.01043839D+00 ) * q & - + 0.06588934D+00 ) * q & - + 78.0198D+00 - else if ( m == 10 .and. kd == 1 ) then - a0 = ((( & - 5.44927D-07 * q & - - 3.926119D-04 ) * q & - + 0.0612099D+00 ) * q & - - 2.600805D+00 ) * q & - + 138.1923D+00 - else if ( m == 10 .and. kd == 4 ) then - a0 = (( & - - 7.660143D-05 * q & - + 0.01132506D+00 ) * q & - - 0.09746023D+00 ) * q & - + 99.29494D+00 - else if ( m == 11 .and. kd == 2 ) then - a0 = ((( & - - 5.67615D-07 * q & - + 7.152722D-06 ) * q & - + 0.01920291D+00 ) * q & - - 1.081583D+00 ) * q & - + 140.88D+00 - else if ( m == 11 .and. kd == 3 ) then - a0 = (( & - - 6.310551D-05 * q & - + 0.0119247D+00 ) * q & - - 0.2681195D+00 ) * q & - + 123.667D+00 - else if ( m == 12 .and. kd == 1 ) then - a0 = ((( & - - 2.38351D-07 * q & - - 2.90139D-05 ) * q & - + 0.02023088D+00 ) * q & - - 1.289D+00 ) * q & - + 171.2723D+00 - else if ( m == 12 .and. kd == 4 ) then - a0 = ((( & - 3.08902D-07 * q & - - 1.577869D-04 ) * q & - + 0.0247911D+00 ) * q & - - 1.05454D+00 ) * q & - + 161.471D+00 - - end if - - end if - - return -end -subroutine cva1 ( kd, m, q, cv ) - -!*****************************************************************************80 -! -!! CVA1 computes a sequence of characteristic values of Mathieu functions. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 25 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KD, the case code. -! 1, for cem(x,q) ( m = 0,2,4,úúú ) -! 2, for cem(x,q) ( m = 1,3,5,úúú ) -! 3, for sem(x,q) ( m = 1,3,5,úúú ) -! 4, for sem(x,q) ( m = 2,4,6,úúú ) -! -! Input, integer ( kind = 4 ) M, the maximum order of the Mathieu functions. -! -! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. -! -! Output, real ( kind = 8 ) CV(*), characteristic values. -! For KD = 1, CV(1), CV(2), CV(3),..., correspond to -! the characteristic values of cem for m = 0,2,4,... -! For KD = 2, CV(1), CV(2), CV(3),..., correspond to -! the characteristic values of cem for m = 1,3,5,... -! For KD = 3, CV(1), CV(2), CV(3),..., correspond to -! the characteristic values of sem for m = 1,3,5,... -! For KD = 4, CV(1), CV(2), CV(3),..., correspond to -! the characteristic values of sem for m = 0,2,4,... -! - implicit none - - real ( kind = 8 ) cv(200) - real ( kind = 8 ) d(500) - real ( kind = 8 ) e(500) - real ( kind = 8 ) eps - real ( kind = 8 ) f(500) - real ( kind = 8 ) g(200) - real ( kind = 8 ) h(200) - integer ( kind = 4 ) i - integer ( kind = 4 ) ic - integer ( kind = 4 ) icm - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) k1 - integer ( kind = 4 ) kd - integer ( kind = 4 ) m - integer ( kind = 4 ) nm - integer ( kind = 4 ) nm1 - real ( kind = 8 ) q - real ( kind = 8 ) s - real ( kind = 8 ) t - real ( kind = 8 ) t1 - real ( kind = 8 ) x1 - real ( kind = 8 ) xa - real ( kind = 8 ) xb - - eps = 1.0D-14 - - if ( kd == 4 ) then - icm = m / 2 - else - icm = int ( m / 2 ) + 1 - end if - - if ( q == 0.0D+00 ) then - - if ( kd == 1 ) then - do ic = 1, icm - cv(ic) = 4.0D+00 * ( ic - 1.0D+00 ) ** 2 - end do - else if ( kd /= 4 ) then - do ic = 1, icm - cv(ic) = ( 2.0D+00 * ic - 1.0D+00 ) ** 2 - end do - else - do ic = 1, icm - cv(ic) = 4.0D+00 * ic * ic - end do - end if - - else - - nm = int ( 10D+00 + 1.5D+00 * m + 0.5D+00 * q ) - e(1) = 0.0D+00 - f(1) = 0.0D+00 - - if ( kd == 1 ) then - - d(1) = 0.0D+00 - do i = 2, nm - d(i) = 4.0D+00 * ( i - 1.0D+00 ) ** 2 - e(i) = q - f(i) = q * q - end do - e(2) = sqrt ( 2.0D+00 ) * q - f(2) = 2.0D+00 * q * q - - else if ( kd /= 4 ) then - - d(1) = 1.0D+00 + ( -1.0D+00 ) ** kd * q - do i = 2, nm - d(i) = ( 2.0D+00 * i - 1.0D+00 ) ** 2 - e(i) = q - f(i) = q * q - end do - - else - - d(1) = 4.0D+00 - do i = 2, nm - d(i) = 4.0D+00 * i * i - e(i) = q - f(i) = q * q - end do - - end if - - xa = d(nm) + abs ( e(nm) ) - xb = d(nm) - abs ( e(nm) ) - - nm1 = nm - 1 - do i = 1, nm1 - t = abs ( e(i) ) + abs ( e(i+1) ) - t1 = d(i) + t - xa = max ( xa, t1 ) - t1 = d(i) - t - xb = min ( xb, t1 ) - end do - - do i = 1, icm - g(i) = xa - h(i) = xb - end do - - do k = 1, icm - - do k1 = k, icm - if ( g(k1) < g(k) ) then - g(k) = g(k1) - exit - end if - end do - - if ( k /= 1 .and. h(k) < h(k-1) ) then - h(k) = h(k-1) - end if - - do - - x1 = ( g(k) + h(k) ) /2.0D+00 - cv(k) = x1 - - if ( abs ( ( g(k) - h(k) ) / x1 ) < eps ) then - exit - end if - - j = 0 - s = 1.0D+00 - do i = 1, nm - if ( s == 0.0D+00 ) then - s = s + 1.0D-30 - end if - t = f(i) / s - s = d(i) - t - x1 - if ( s < 0.0D+00 ) then - j = j + 1 - end if - end do - - if ( j < k ) then - h(k) = x1 - else - g(k) = x1 - if ( icm <= j ) then - g(icm) = x1 - else - h(j+1) = max ( h(j+1), x1 ) - g(j) = min ( g(j), x1 ) - end if - end if - - end do - - cv(k) = x1 - - end do - - end if - - return -end -subroutine cva2 ( kd, m, q, a ) - -!*****************************************************************************80 -! -!! CVA2 computes a specific characteristic value of Mathieu functions. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 22 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KD, the case code: -! 1, for cem(x,q) ( m = 0,2,4,...) -! 2, for cem(x,q) ( m = 1,3,5,...) -! 3, for sem(x,q) ( m = 1,3,5,...) -! 4, for sem(x,q) ( m = 2,4,6,...) -! -! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. -! -! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. -! -! Output, real ( kind = 8 ) A, the characteristic value. -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) a1 - real ( kind = 8 ) a2 - real ( kind = 8 ) delta - integer ( kind = 4 ) i - integer ( kind = 4 ) iflag - integer ( kind = 4 ) kd - integer ( kind = 4 ) m - integer ( kind = 4 ) ndiv - integer ( kind = 4 ) nn - real ( kind = 8 ) q - real ( kind = 8 ) q1 - real ( kind = 8 ) q2 - real ( kind = 8 ) qq - - if ( m <= 12 .or. q <= 3.0D+00 * m .or. m * m < q ) then - - call cv0 ( kd, m, q, a ) - - if ( q /= 0.0D+00 ) then - call refine ( kd, m, q, a, 1 ) - end if - - else - - ndiv = 10 - delta = ( m - 3.0D+00 ) * m / real ( ndiv, kind = 8 ) - - if ( ( q - 3.0D+00 * m ) <= ( m * m - q ) ) then - - do - - nn = int ( ( q - 3.0D+00 * m ) / delta ) + 1 - delta = ( q - 3.0D+00 * m ) / nn - q1 = 2.0D+00 * m - call cvqm ( m, q1, a1 ) - q2 = 3.0D+00 * m - call cvqm ( m, q2, a2 ) - qq = 3.0D+00 * m - - do i = 1, nn - - qq = qq + delta - a = ( a1 * q2 - a2 * q1 + ( a2 - a1 ) * qq ) / ( q2 - q1 ) - - if ( i == nn ) then - iflag = -1 - else - iflag = 1 - end if - - call refine ( kd, m, qq, a, iflag ) - q1 = q2 - q2 = qq - a1 = a2 - a2 = a - - end do - - if ( iflag /= -10 ) then - exit - end if - - ndiv = ndiv * 2 - delta = ( m - 3.0D+00 ) * m / real ( ndiv, kind = 8 ) - - end do - - else - - do - - nn = int ( ( m * m - q ) / delta ) + 1 - delta = ( m * m - q ) / nn - q1 = m * ( m - 1.0D+00 ) - call cvql ( kd, m, q1, a1 ) - q2 = m * m - call cvql ( kd, m, q2, a2 ) - qq = m * m - - do i = 1, nn - - qq = qq - delta - a = ( a1 * q2 - a2 * q1 + ( a2 - a1 ) * qq ) / ( q2 - q1 ) - - if ( i == nn ) then - iflag = -1 - else - iflag = 1 - end if - - call refine ( kd, m, qq, a, iflag ) - q1 = q2 - q2 = qq - a1 = a2 - a2 = a - - end do - - if ( iflag /= -10 ) then - exit - end if - - ndiv = ndiv * 2 - delta = ( m - 3.0D+00 ) * m / real ( ndiv, kind = 8 ) - - end do - - end if - - end if - - return -end -subroutine cvf ( kd, m, q, a, mj, f ) - -!*****************************************************************************80 -! -!! CVF computes F for the characteristic equation of Mathieu functions. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 16 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KD, the case code: -! 1, for cem(x,q) ( m = 0,2,4,...) -! 2, for cem(x,q) ( m = 1,3,5,...) -! 3, for sem(x,q) ( m = 1,3,5,...) -! 4, for sem(x,q) ( m = 2,4,6,...) -! -! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. -! -! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. -! -! Input, real ( kind = 8 ) A, the characteristic value. -! -! Input, integer ( kind = 4 ) MJ, ? -! -! Output, real ( kind = 8 ) F, the value of the function for the -! characteristic equation. -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) b - real ( kind = 8 ) f - integer ( kind = 4 ) ic - integer ( kind = 4 ) j - integer ( kind = 4 ) j0 - integer ( kind = 4 ) jf - integer ( kind = 4 ) kd - integer ( kind = 4 ) l - integer ( kind = 4 ) l0 - integer ( kind = 4 ) m - integer ( kind = 4 ) mj - real ( kind = 8 ) q - real ( kind = 8 ) t0 - real ( kind = 8 ) t1 - real ( kind = 8 ) t2 - - b = a - ic = int ( m / 2 ) - l = 0 - l0 = 0 - j0 = 2 - jf = ic - - if ( kd == 1 ) then - l0 = 2 - j0 = 3 - else if ( kd == 2 .or. kd == 3 ) then - l = 1 - else if ( kd == 4 ) then - jf = ic - 1 - end if - - t1 = 0.0D+00 - do j = mj, ic + 1, -1 - t1 = - q * q / ( ( 2.0D+00 * j + l ) ** 2 - b + t1 ) - end do - - if ( m <= 2 ) then - - t2 = 0.0D+00 - - if ( kd == 1 ) then - if ( m == 0 ) then - t1 = t1 + t1 - else if ( m == 2 ) then - t1 = - 2.0D+00 * q * q / ( 4.0D+00 - b + t1 ) - 4.0D+00 - end if - else if ( kd == 2 ) then - if ( m == 1 ) then - t1 = t1 + q - end if - else if ( kd == 3 ) then - if ( m == 1 ) then - t1 = t1 - q - end if - end if - - else - - if ( kd == 1 ) then - t0 = 4.0D+00 - b + 2.0D+00 * q * q / b - else if ( kd == 2 ) then - t0 = 1.0D+00 - b + q - else if ( kd == 3 ) then - t0 = 1.0D+00 - b - q - else if ( kd == 4 ) then - t0 = 4.0D+00 - b - end if - - t2 = - q * q / t0 - do j = j0, jf - t2 = - q * q / ( ( 2.0D+00 * j - l - l0 ) ** 2 - b + t2 ) - end do - - end if - - f = ( 2.0D+00 * ic + l ) ** 2 + t1 + t2 - b - - return -end -subroutine cvql ( kd, m, q, a0 ) - -!*****************************************************************************80 -! -!! CVQL computes the characteristic value of Mathieu functions for q <= 3*m. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 10 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KD, the case code: -! 1, for cem(x,q) ( m = 0,2,4,...) -! 2, for cem(x,q) ( m = 1,3,5,...) -! 3, for sem(x,q) ( m = 1,3,5,...) -! 4, for sem(x,q) ( m = 2,4,6,...) -! -! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. -! -! Input, real ( kind = 8 ) Q, the parameter value. -! -! Output, real ( kind = 8 ) A0, the initial characteristic value. -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) c1 - real ( kind = 8 ) cv1 - real ( kind = 8 ) cv2 - real ( kind = 8 ) d1 - real ( kind = 8 ) d2 - real ( kind = 8 ) d3 - real ( kind = 8 ) d4 - integer ( kind = 4 ) kd - integer ( kind = 4 ) m - real ( kind = 8 ) p1 - real ( kind = 8 ) p2 - real ( kind = 8 ) q - real ( kind = 8 ) w - real ( kind = 8 ) w2 - real ( kind = 8 ) w3 - real ( kind = 8 ) w4 - real ( kind = 8 ) w6 - - if ( kd == 1 .or. kd == 2 ) then - w = 2.0D+00 * m + 1.0D+00 - else - w = 2.0D+00 * m - 1.0D+00 - end if - - w2 = w * w - w3 = w * w2 - w4 = w2 * w2 - w6 = w2 * w4 - d1 = 5.0D+00 + 34.0D+00 / w2 + 9.0D+00 / w4 - d2 = ( 33.0D+00 + 410.0D+00 / w2 + 405.0D+00 / w4 ) / w - d3 = ( 63.0D+00 + 1260.0D+00 / w2 + 2943.0D+00 / w4 + 486.0D+00 / w6 ) / w2 - d4 = ( 527.0D+00 + 15617.0D+00 / w2 + 69001.0D+00 / w4 & - + 41607.0D+00 / w6 ) / w3 - c1 = 128.0D+00 - p2 = q / w4 - p1 = sqrt ( p2 ) - cv1 = - 2.0D+00 * q + 2.0D+00 * w * sqrt ( q ) & - - ( w2 + 1.0D+00 ) / 8.0D+00 - cv2 = ( w + 3.0D+00 / w ) + d1 / ( 32.0D+00 * p1 ) + d2 & - / ( 8.0D+00 * c1 * p2 ) - cv2 = cv2 + d3 / ( 64.0D+00 * c1 * p1 * p2 ) + d4 & - / ( 16.0D+00 * c1 * c1 * p2 * p2 ) - a0 = cv1 - cv2 / ( c1 * p1 ) - - return -end -subroutine cvqm ( m, q, a0 ) - -!*****************************************************************************80 -! -!! CVQM computes the characteristic value of Mathieu functions for q <= m*m. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 07 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. -! -! Input, real ( kind = 8 ) Q, the parameter value. -! -! Output, real ( kind = 8 ) A0, the initial characteristic value. -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) hm1 - real ( kind = 8 ) hm3 - real ( kind = 8 ) hm5 - integer ( kind = 4 ) m - real ( kind = 8 ) q - - hm1 = 0.5D+00 * q / ( m * m - 1.0D+00 ) - hm3 = 0.25D+00 * hm1 ** 3 / ( m * m - 4.0D+00 ) - hm5 = hm1 * hm3 * q / ( ( m * m - 1.0D+00 ) * ( m * m - 9.0D+00 ) ) - a0 = m * m + q * ( hm1 + ( 5.0D+00 * m * m + 7.0D+00 ) * hm3 & - + ( 9.0D+00 * m ** 4 + 58.0D+00 * m * m + 29.0D+00 ) * hm5 ) - - return -end -subroutine cy01 ( kf, z, zf, zd ) - -!*****************************************************************************80 -! -!! CY01 computes complex Bessel functions Y0(z) and Y1(z) and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 01 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer KF, the function choice. -! 0 for ZF = Y0(z) and ZD = Y0'(z); -! 1 for ZF = Y1(z) and ZD = Y1'(z); -! 2 for ZF = Y1'(z) and ZD = Y1''(z). -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) ZF, ZD, the values of the requested function -! and derivative. -! - implicit none - - real ( kind = 8 ), save, dimension(12) :: a = (/ & - -0.703125D-01, 0.112152099609375D+00, & - -0.5725014209747314D+00, 0.6074042001273483D+01, & - -0.1100171402692467D+03, 0.3038090510922384D+04, & - -0.1188384262567832D+06, 0.6252951493434797D+07, & - -0.4259392165047669D+09, 0.3646840080706556D+11, & - -0.3833534661393944D+13, 0.4854014686852901D+15 /) - real ( kind = 8 ) a0 - real ( kind = 8 ), save, dimension(12) :: a1 = (/ & - 0.1171875D+00, -0.144195556640625D+00, & - 0.6765925884246826D+00, -0.6883914268109947D+01, & - 0.1215978918765359D+03, -0.3302272294480852D+04, & - 0.1276412726461746D+06, -0.6656367718817688D+07, & - 0.4502786003050393D+09, -0.3833857520742790D+11, & - 0.4011838599133198D+13, -0.5060568503314727D+15 /) - real ( kind = 8 ), save, dimension(12) :: b = (/ & - 0.732421875D-01, -0.2271080017089844D+00, & - 0.1727727502584457D+01, -0.2438052969955606D+02, & - 0.5513358961220206D+03, -0.1825775547429318D+05, & - 0.8328593040162893D+06, -0.5006958953198893D+08, & - 0.3836255180230433D+10, -0.3649010818849833D+12, & - 0.4218971570284096D+14, -0.5827244631566907D+16 /) - real ( kind = 8 ), save, dimension(12) :: b1 = (/ & - -0.1025390625D+00, 0.2775764465332031D+00, & - -0.1993531733751297D+01, 0.2724882731126854D+02, & - -0.6038440767050702D+03, 0.1971837591223663D+05, & - -0.8902978767070678D+06, 0.5310411010968522D+08, & - -0.4043620325107754D+10, 0.3827011346598605D+12, & - -0.4406481417852278D+14, 0.6065091351222699D+16 /) - complex ( kind = 8 ) cbj0 - complex ( kind = 8 ) cbj1 - complex ( kind = 8 ) cby0 - complex ( kind = 8 ) cby1 - complex ( kind = 8 ) cdy0 - complex ( kind = 8 ) cdy1 - complex ( kind = 8 ) ci - complex ( kind = 8 ) cp - complex ( kind = 8 ) cp0 - complex ( kind = 8 ) cp1 - complex ( kind = 8 ) cq0 - complex ( kind = 8 ) cq1 - complex ( kind = 8 ) cr - complex ( kind = 8 ) cs - complex ( kind = 8 ) ct1 - complex ( kind = 8 ) ct2 - complex ( kind = 8 ) cu - real ( kind = 8 ) el - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - integer ( kind = 4 ) kf - real ( kind = 8 ) pi - real ( kind = 8 ) rp2 - real ( kind = 8 ) w0 - real ( kind = 8 ) w1 - complex ( kind = 8 ) z - complex ( kind = 8 ) z1 - complex ( kind = 8 ) z2 - complex ( kind = 8 ) zd - complex ( kind = 8 ) zf - - pi = 3.141592653589793D+00 - el = 0.5772156649015329D+00 - rp2 = 2.0D+00 / pi - ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) - a0 = abs ( z ) - z2 = z * z - z1 = z - - if ( a0 == 0.0D+00 ) then - - cbj0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cbj1 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - cby0 = cmplx ( -1.0D+30, 0.0D+00, kind = 8 ) - cby1 = cmplx ( -1.0D+30, 0.0D+00, kind = 8 ) - cdy0 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - cdy1 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) - - else - - if ( real ( z, kind = 8 ) < 0.0D+00) then - z1 = -z - end if - - if ( a0 <= 12.0D+00 ) then - - cbj0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 40 - cr = - 0.25D+00 * cr * z2 / ( k * k ) - cbj0 = cbj0 + cr - if ( abs ( cr ) < abs ( cbj0 ) * 1.0D-15 ) then - exit - end if - end do - - cbj1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 40 - cr = -0.25D+00 * cr * z2 / ( k * ( k + 1.0D+00 ) ) - cbj1 = cbj1 + cr - if ( abs ( cr ) < abs ( cbj1 ) * 1.0D-15 ) then - exit - end if - end do - - cbj1 = 0.5D+00 * z1 * cbj1 - w0 = 0.0D+00 - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 40 - w0 = w0 + 1.0D+00 / k - cr = -0.25D+00 * cr / ( k * k ) * z2 - cp = cr * w0 - cs = cs + cp - if ( abs ( cp ) < abs ( cs ) * 1.0D-15 ) then - exit - end if - end do - - cby0 = rp2 * ( log ( z1 / 2.0D+00 ) + el ) * cbj0 - rp2 * cs - w1 = 0.0D+00 - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cs = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 40 - w1 = w1 + 1.0D+00 / k - cr = - 0.25D+00 * cr / ( k * ( k + 1 ) ) * z2 - cp = cr * ( 2.0D+00 * w1 + 1.0D+00 / ( k + 1.0D+00 ) ) - cs = cs + cp - if ( abs ( cp ) < abs ( cs ) * 1.0D-15 ) then - exit - end if - end do - - cby1 = rp2 * ( ( log ( z1 / 2.0D+00 ) + el ) * cbj1 & - - 1.0D+00 / z1 - 0.25D+00 * z1 * cs ) - - else - - if ( a0 < 35.0D+00 ) then - k0 = 12 - else if ( a0 < 50.0D+00 ) then - k0 = 10 - else - k0 = 8 - end if - - ct1 = z1 - 0.25D+00 * pi - cp0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - cp0 = cp0 + a(k) * z1 ** ( - 2 * k ) - end do - cq0 = -0.125D+00 / z1 - do k = 1, k0 - cq0 = cq0 + b(k) * z1 ** ( - 2 * k - 1 ) - end do - cu = sqrt ( rp2 / z1 ) - cbj0 = cu * ( cp0 * cos ( ct1 ) - cq0 * sin ( ct1 ) ) - cby0 = cu * ( cp0 * sin ( ct1 ) + cq0 * cos ( ct1 ) ) - ct2 = z1 - 0.75D+00 * pi - cp1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, k0 - cp1 = cp1 + a1(k) * z1 ** ( - 2 * k ) - end do - cq1 = 0.375D+00 / z1 - do k = 1, k0 - cq1 = cq1 + b1(k) * z1 ** ( - 2 * k - 1 ) - end do - cbj1 = cu * ( cp1 * cos ( ct2 ) - cq1 * sin ( ct2 ) ) - cby1 = cu * ( cp1 * sin ( ct2 ) + cq1 * cos ( ct2 ) ) - - end if - - if ( real ( z, kind = 8 ) < 0.0D+00 ) then - - if ( imag ( z ) < 0.0D+00 ) then - cby0 = cby0 - 2.0D+00 * ci * cbj0 - else - cby0 = cby0 + 2.0D+00 * ci * cbj0 - end if - - if ( imag ( z ) < 0.0D+00 ) then - cby1 = - ( cby1 - 2.0D+00 * ci * cbj1 ) - else - cby1 = - ( cby1 + 2.0D+00 * ci * cbj1 ) - end if - cbj1 = - cbj1 - - end if - - cdy0 = - cby1 - cdy1 = cby0 - 1.0D+00 / z * cby1 - - end if - - if ( kf == 0 ) then - zf = cby0 - zd = cdy0 - else if ( kf == 1 ) then - zf = cby1 - zd = cdy1 - else if ( kf == 2 ) then - zf = cdy1 - zd = - cdy1 / z - ( 1.0D+00 - 1.0D+00 / ( z * z ) ) * cby1 - end if - - return -end -subroutine cyzo ( nt, kf, kc, zo, zv ) - -!*****************************************************************************80 -! -!! CYZO computes zeros of complex Bessel functions Y0(z) and Y1(z) and Y1'(z). -! -! Parameters: -! -! Ths procedure computes the complex zeros of Y0(z), Y1(z) and Y1'(z), -! and their associated values at the zeros using the modified Newton's -! iteration method. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 22 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) NT, the number of zeros. -! -! Input, integer ( kind = 4 ) KF, the function choice. -! 0 for Y0(z) and Y1(z0); -! 1 for Y1(z) and Y0(z1); -! 2 for Y1'(z) and Y1(z1'). -! -! Input, integer ( kind = 4 ) KC, complex/real choice. -! 0, for complex roots; -! 1, for real roots. -! -! Output, real ( kind = 8 ) ZO(NT), ZV(NT), the zeros of Y0(z) or Y1(z) -! or Y1'(z), and the value of Y0'(z) or Y1'(z) or Y1(z) at the L-th zero. -! - implicit none - - integer ( kind = 4 ) nt - - real ( kind = 8 ) h - integer ( kind = 4 ) i - integer ( kind = 4 ) it - integer ( kind = 4 ) j - integer ( kind = 4 ) kc - integer ( kind = 4 ) kf - integer ( kind = 4 ) nr - real ( kind = 8 ) w - real ( kind = 8 ) w0 - real ( kind = 8 ) x - real ( kind = 8 ) y - complex ( kind = 8 ) z - complex ( kind = 8 ) zd - complex ( kind = 8 ) zero - complex ( kind = 8 ) zf - complex ( kind = 8 ) zfd - complex ( kind = 8 ) zgd - complex ( kind = 8 ) zo(nt) - complex ( kind = 8 ) zp - complex ( kind = 8 ) zq - complex ( kind = 8 ) zv(nt) - complex ( kind = 8 ) zw - - if ( kc == 0 ) then - x = -2.4D+00 - y = 0.54D+00 - h = 3.14D+00 - else if ( kc == 1 ) then - x = 0.89D+00 - y = 0.0D+00 - h = -3.14D+00 - end if - - if ( kf == 1 ) then - x = -0.503D+00 - else if ( kf == 2 ) then - x = 0.577D+00 - end if - - zero = cmplx ( x, y, kind = 8 ) - - do nr = 1, nt - - if ( nr == 1 ) then - z = zero - else - z = zo(nr-1) - h - end if - - it = 0 - - do - - it = it + 1 - call cy01 ( kf, z, zf, zd ) - - zp = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do i = 1, nr - 1 - zp = zp * ( z - zo(i) ) - end do - - zfd = zf / zp - - zq = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - do i = 1, nr - 1 - zw = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do j = 1, nr - 1 - if ( j /= i ) then - zw = zw * ( z - zo(j) ) - end if - end do - zq = zq + zw - end do - - zgd = ( zd - zq * zfd ) / zp - z = z - zfd / zgd - w0 = w - w = abs ( z ) - - if ( 50 < it .or. abs ( ( w - w0 ) / w ) <= 1.0D-12 ) then - exit - end if - - end do - - zo(nr) = z - - end do - - do i = 1, nt - z = zo(i) - if ( kf == 0 .or. kf == 2 ) then - call cy01 ( 1, z, zf, zd ) - zv(i) = zf - else if ( kf == 1 ) then - call cy01 ( 0, z, zf, zd ) - zv(i) = zf - end if - end do - - return -end -subroutine dvla ( va, x, pd ) - -!*****************************************************************************80 -! -!! DVLA computes parabolic cylinder functions Dv(x) for large argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 06 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Input, real ( kind = 8 ) VA, the order. -! -! Output, real ( kind = 8 ) PD, the function value. -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) ep - real ( kind = 8 ) eps - real ( kind = 8 ) gl - integer ( kind = 4 ) k - real ( kind = 8 ) pd - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) va - real ( kind = 8 ) vl - real ( kind = 8 ) x - real ( kind = 8 ) x1 - - pi = 3.141592653589793D+00 - eps = 1.0D-12 - ep = exp ( -0.25D+00 * x * x ) - a0 = abs ( x ) ** va * ep - r = 1.0D+00 - pd = 1.0D+00 - do k = 1, 16 - r = -0.5D+00 * r * ( 2.0D+00 * k - va - 1.0D+00 ) & - * ( 2.0D+00 * k - va - 2.0D+00 ) / ( k * x * x ) - pd = pd + r - if ( abs ( r / pd ) < eps ) then - exit - end if - end do - - pd = a0 * pd - - if ( x < 0.0D+00 ) then - x1 = - x - call vvla ( va, x1, vl ) - call gamma ( -va, gl ) - pd = pi * vl / gl + cos ( pi * va ) * pd - end if - - return -end -subroutine dvsa ( va, x, pd ) - -!*****************************************************************************80 -! -!! DVSA computes parabolic cylinder functions Dv(x) for small argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 07 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) VA, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) PD, the function value. -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) ep - real ( kind = 8 ) eps - real ( kind = 8 ) g0 - real ( kind = 8 ) g1 - real ( kind = 8 ) ga0 - real ( kind = 8 ) gm - integer ( kind = 4 ) m - real ( kind = 8 ) pd - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) r1 - real ( kind = 8 ) sq2 - real ( kind = 8 ) va - real ( kind = 8 ) va0 - real ( kind = 8 ) vm - real ( kind = 8 ) vt - real ( kind = 8 ) x - - eps = 1.0D-15 - pi = 3.141592653589793D+00 - sq2 = sqrt ( 2.0D+00 ) - ep = exp ( -0.25D+00 * x * x ) - va0 = 0.5D+00 * ( 1.0D+00 - va ) - - if ( va == 0.0D+00 ) then - - pd = ep - - else - - if ( x == 0.0D+00 ) then - if ( va0 <= 0.0D+00 .and. va0 == int ( va0 ) ) then - pd = 0.0D+00 - else - call gamma ( va0, ga0 ) - pd = sqrt ( pi ) / ( 2.0D+00 ** ( -0.5D+00 * va ) * ga0 ) - end if - - else - - call gamma ( -va, g1 ) - a0 = 2.0D+00 ** ( -0.5D+00 * va - 1.0D+00 ) * ep / g1 - vt = -0.5D+00 * va - call gamma ( vt, g0 ) - pd = g0 - r = 1.0D+00 - do m = 1, 250 - vm = 0.5D+00 * ( m - va ) - call gamma ( vm, gm ) - r = -r * sq2 * x / m - r1 = gm * r - pd = pd + r1 - if ( abs ( r1 ) < abs ( pd ) * eps ) then - exit - end if - end do - - pd = a0 * pd - - end if - - end if - - return -end -subroutine e1xa ( x, e1 ) - -!*****************************************************************************80 -! -!! E1XA computes the exponential integral E1(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 06 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) E1, the function value. -! - implicit none - - real ( kind = 8 ) e1 - real ( kind = 8 ) es1 - real ( kind = 8 ) es2 - real ( kind = 8 ) x - - if ( x == 0.0D+00 ) then - - e1 = 1.0D+300 - - else if ( x <= 1.0D+00 ) then - - e1 = - log ( x ) + (((( & - 1.07857D-03 * x & - - 9.76004D-03 ) * x & - + 5.519968D-02 ) * x & - - 0.24991055D+00 ) * x & - + 0.99999193D+00 ) * x & - - 0.57721566D+00 - - else - - es1 = ((( x & - + 8.5733287401D+00 ) * x & - +18.059016973D+00 ) * x & - + 8.6347608925D+00 ) * x & - + 0.2677737343D+00 - - es2 = ((( x & - + 9.5733223454D+00 ) * x & - + 25.6329561486D+00 ) * x & - + 21.0996530827D+00 ) * x & - + 3.9584969228D+00 - - e1 = exp ( - x ) / x * es1 / es2 - - end if - - return -end -subroutine e1xb ( x, e1 ) - -!*****************************************************************************80 -! -!! E1XB computes the exponential integral E1(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 06 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) E1, the function value. -! - implicit none - - real ( kind = 8 ) e1 - real ( kind = 8 ) ga - integer ( kind = 4 ) k - integer ( kind = 4 ) m - real ( kind = 8 ) r - real ( kind = 8 ) t - real ( kind = 8 ) t0 - real ( kind = 8 ) x - - if ( x == 0.0D+00 ) then - - e1 = 1.0D+300 - - else if ( x <= 1.0D+00 ) then - - e1 = 1.0D+00 - r = 1.0D+00 - - do k = 1, 25 - r = -r * k * x / ( k + 1.0D+00 )**2 - e1 = e1 + r - if ( abs ( r ) <= abs ( e1 ) * 1.0D-15 ) then - exit - end if - end do - - ga = 0.5772156649015328D+00 - e1 = - ga - log ( x ) + x * e1 - - else - - m = 20 + int ( 80.0D+00 / x ) - t0 = 0.0D+00 - do k = m, 1, -1 - t0 = k / ( 1.0D+00 + k / ( x + t0 ) ) - end do - t = 1.0D+00 / ( x + t0 ) - e1 = exp ( -x ) * t - - end if - - return -end -subroutine e1z ( z, ce1 ) - -!*****************************************************************************80 -! -!! E1Z computes the complex exponential integral E1(z). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 16 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) CE1, the function value. -! - implicit none - - real ( kind = 8 ) a0 - complex ( kind = 8 ) ce1 - complex ( kind = 8 ) cr - complex ( kind = 8 ) ct - complex ( kind = 8 ) ct0 - real ( kind = 8 ) el - integer ( kind = 4 ) k - real ( kind = 8 ) pi - real ( kind = 8 ) x - complex ( kind = 8 ) z - - pi = 3.141592653589793D+00 - el = 0.5772156649015328D+00 - x = real ( z, kind = 8 ) - a0 = abs ( z ) - - if ( a0 == 0.0D+00 ) then - ce1 = cmplx ( 1.0D+300, 0.0D+00, kind = 8 ) - else if ( a0 <= 10.0D+00 .or. & - ( x < 0.0D+00 .and. a0 < 20.0D+00 ) ) then - ce1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 150 - cr = - cr * k * z / ( k + 1.0D+00 )**2 - ce1 = ce1 + cr - if ( abs ( cr ) <= abs ( ce1 ) * 1.0D-15 ) then - exit - end if - end do - - ce1 = - el - log ( z ) + z * ce1 - - else - - ct0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - do k = 120, 1, -1 - ct0 = k / ( 1.0D+00 + k / ( z + ct0 ) ) - end do - ct = 1.0D+00 / ( z + ct0 ) - - ce1 = exp ( - z ) * ct - if ( x <= 0.0D+00 .and. imag ( z ) == 0.0D+00 ) then - ce1 = ce1 - pi * cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) - end if - - end if - - return -end -subroutine eix ( x, ei ) - -!*****************************************************************************80 -! -!! EIX computes the exponential integral Ei(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 10 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) EI, the function value. -! - implicit none - - real ( kind = 8 ) ei - real ( kind = 8 ) ga - integer ( kind = 4 ) k - real ( kind = 8 ) r - real ( kind = 8 ) x - - if ( x == 0.0D+00 ) then - - ei = -1.0D+300 - - else if ( x <= 40.0D+00 ) then - - ei = 1.0D+00 - r = 1.0D+00 - do k = 1, 100 - r = r * k * x / ( k + 1.0D+00 )**2 - ei = ei + r - if ( abs ( r / ei ) <= 1.0D-15 ) then - exit - end if - end do - - ga = 0.5772156649015328D+00 - ei = ga + log ( x ) + x * ei - - else - - ei = 1.0D+00 - r = 1.0D+00 - do k = 1, 20 - r = r * k / x - ei = ei + r - end do - ei = exp ( x ) / x * ei - - end if - - return -end -subroutine elit ( hk, phi, fe, ee ) - -!*****************************************************************************80 -! -!! ELIT: complete and incomplete elliptic integrals F(k,phi) and E(k,phi). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 12 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) HK, the modulus, between 0 and 1. -! -! Input, real ( kind = 8 ) PHI, the argument in degrees. -! -! Output, real ( kind = 8 ) FE, EE, the values of F(k,phi) and E(k,phi). -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) a0 - real ( kind = 8 ) b - real ( kind = 8 ) b0 - real ( kind = 8 ) c - real ( kind = 8 ) ce - real ( kind = 8 ) ck - real ( kind = 8 ) d - real ( kind = 8 ) d0 - real ( kind = 8 ) ee - real ( kind = 8 ) fac - real ( kind = 8 ) fe - real ( kind = 8 ) g - real ( kind = 8 ) hk - integer ( kind = 4 ) n - real ( kind = 8 ) phi - real ( kind = 8 ) pi - real ( kind = 8 ) r - - g = 0.0D+00 - pi = 3.14159265358979D+00 - a0 = 1.0D+00 - b0 = sqrt ( 1.0D+00 - hk * hk ) - d0 = ( pi / 180.0D+00 ) * phi - r = hk * hk - - if ( hk == 1.0D+00 .and. phi == 90.0D+00 ) then - - fe = 1.0D+300 - ee = 1.0D+00 - - else if ( hk == 1.0D+00 ) then - - fe = log ( ( 1.0D+00 + sin ( d0 ) ) / cos ( d0 ) ) - ee = sin ( d0 ) - - else - - fac = 1.0D+00 - do n = 1, 40 - a = ( a0 + b0 ) /2.0D+00 - b = sqrt ( a0 * b0 ) - c = ( a0 - b0 ) / 2.0D+00 - fac = 2.0D+00 * fac - r = r + fac * c * c - if ( phi /= 90.0D+00 ) then - d = d0 + atan ( ( b0 / a0 ) * tan ( d0 ) ) - g = g + c * sin( d ) - d0 = d + pi * int ( d / pi + 0.5D+00 ) - end if - a0 = a - b0 = b - if ( c < 1.0D-07 ) then - exit - end if - end do - - ck = pi / ( 2.0D+00 * a ) - ce = pi * ( 2.0D+00 - r ) / ( 4.0D+00 * a ) - if ( phi == 90.0D+00 ) then - fe = ck - ee = ce - else - fe = d / ( fac * a ) - ee = fe * ce / ck + g - end if - - end if - - return -end -subroutine elit3 ( phi, hk, c, el3 ) - -!*****************************************************************************80 -! -!! ELIT3 computes the elliptic integral of the third kind. -! -! Discussion: -! -! Gauss-Legendre quadrature is used. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 14 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) PHI, the argument in degrees. -! -! Input, real ( kind = 8 ) HK, the modulus, between 0 and 1. -! -! Input, real ( kind = 8 ) C, the parameter, between 0 and 1. -! -! Output, real ( kind = 8 ) EL3, the value of the elliptic integral -! of the third kind. -! - implicit none - - real ( kind = 8 ) c - real ( kind = 8 ) c0 - real ( kind = 8 ) c1 - real ( kind = 8 ) c2 - real ( kind = 8 ) el3 - real ( kind = 8 ) f1 - real ( kind = 8 ) f2 - real ( kind = 8 ) hk - integer ( kind = 4 ) i - logical lb1 - logical lb2 - real ( kind = 8 ) phi - real ( kind = 8 ), dimension ( 10 ), save :: t = (/ & - 0.9931285991850949D+00, 0.9639719272779138D+00, & - 0.9122344282513259D+00, 0.8391169718222188D+00, & - 0.7463319064601508D+00, 0.6360536807265150D+00, & - 0.5108670019508271D+00, 0.3737060887154195D+00, & - 0.2277858511416451D+00, 0.7652652113349734D-01 /) - real ( kind = 8 ) t1 - real ( kind = 8 ) t2 - real ( kind = 8 ), dimension ( 10 ), save :: w = (/ & - 0.1761400713915212D-01, 0.4060142980038694D-01, & - 0.6267204833410907D-01, 0.8327674157670475D-01, & - 0.1019301198172404D+00, 0.1181945319615184D+00, & - 0.1316886384491766D+00, 0.1420961093183820D+00, & - 0.1491729864726037D+00, 0.1527533871307258D+00 /) - - lb1 = ( hk == 1.0D+00 ) .and. ( abs ( phi - 90.0D+00 ) <= 1.0D-08 ) - - lb2 = c == 1.0D+00 .and. abs ( phi - 90.0D+00 ) <= 1.0D-08 - - if ( lb1 .or. lb2 ) then - el3 = 1.0D+300 - return - end if - - c1 = 0.87266462599716D-02 * phi - c2 = c1 - - el3 = 0.0D+00 - do i = 1, 10 - c0 = c2 * t(i) - t1 = c1 + c0 - t2 = c1 - c0 - f1 = 1.0D+00 / ( ( 1.0D+00 - c * sin(t1) * sin(t1) ) & - * sqrt ( 1.0D+00 - hk * hk * sin ( t1 ) * sin ( t1 ) ) ) - f2 = 1.0D+00 / ( ( 1.0D+00 - c * sin ( t2 ) * sin ( t2 ) ) & - * sqrt( 1.0D+00 - hk * hk * sin ( t2 ) * sin ( t2 ) ) ) - el3 = el3 + w(i) * ( f1 + f2 ) - end do - - el3 = c1 * el3 - - return -end -function envj ( n, x ) - -!*****************************************************************************80 -! -!! ENVJ is a utility function used by MSTA1 and MSTA2. -! -! Discussion: -! -! ENVJ estimates -log(Jn(x)) from the estimate -! Jn(x) approx 1/sqrt(2*pi*n) * ( e*x/(2*n))^n -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 14 January 2016 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! Modifications suggested by Vincent Lafage, 11 January 2016. -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of the Bessel function. -! -! Input, real ( kind = 8 ) X, the absolute value of the argument. -! -! Output, real ( kind = 8 ) ENVJ, the value. -! - implicit none - - real ( kind = 8 ) envj - real ( kind = 8 ) logten - integer ( kind = 4 ) n - real ( kind = 8 ) n_r8 - real ( kind = 8 ) r8_gamma_log - real ( kind = 8 ) x -! -! Original code -! - if ( .true. ) then - - envj = 0.5D+00 * log10 ( 6.28D+00 * n ) & - - n * log10 ( 1.36D+00 * x / n ) -! -! Modification suggested by Vincent Lafage. -! - else - - n_r8 = real ( n, kind = 8 ) - logten = log ( 10.0D+00 ) - envj = r8_gamma_log ( n_r8 + 1.0D+00 ) / logten - n_r8 * log10 ( x ) - - end if - - return -end -subroutine enxa ( n, x, en ) - -!*****************************************************************************80 -! -!! ENXA computes the exponential integral En(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 07 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) EN(0:N), the function values. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) e1 - real ( kind = 8 ) ek - real ( kind = 8 ) en(0:n) - integer ( kind = 4 ) k - real ( kind = 8 ) x - - en(0) = exp ( - x ) / x - call e1xb ( x, e1 ) - - en(1) = e1 - do k = 2, n - ek = ( exp ( - x ) - x * e1 ) / ( k - 1.0D+00 ) - en(k) = ek - e1 = ek - end do - - return -end -subroutine enxb ( n, x, en ) - -!*****************************************************************************80 -! -!! ENXB computes the exponential integral En(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 10 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) EN(0:N), the function values. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) en(0:n) - real ( kind = 8 ) ens - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) l - integer ( kind = 4 ) m - real ( kind = 8 ) ps - real ( kind = 8 ) r - real ( kind = 8 ) rp - real ( kind = 8 ) s - real ( kind = 8 ) s0 - real ( kind = 8 ) t - real ( kind = 8 ) t0 - real ( kind = 8 ) x - - if ( x == 0.0D+00 ) then - - en(0) = 1.0D+300 - en(1) = 1.0D+300 - do k = 2, n - en(k) = 1.0D+00 / ( k - 1.0D+00 ) - end do - return - - else if ( x <= 1.0D+00 ) then - - en(0) = exp ( - x ) / x - do l = 1, n - rp = 1.0D+00 - do j = 1, l - 1 - rp = - rp * x / j - end do - ps = -0.5772156649015328D+00 - do m = 1, l - 1 - ps = ps + 1.0D+00 / m - end do - ens = rp * ( - log ( x ) + ps ) - s = 0.0D+00 - do m = 0, 20 - if ( m /= l - 1 ) then - r = 1.0D+00 - do j = 1, m - r = - r * x / j - end do - s = s + r / ( m - l + 1.0D+00 ) - if ( abs ( s - s0 ) < abs ( s ) * 1.0D-15 ) then - exit - end if - s0 = s - end if - end do - - en(l) = ens - s - - end do - - else - - en(0) = exp ( - x ) / x - m = 15 + int ( 100.0D+00 / x ) - do l = 1, n - t0 = 0.0D+00 - do k = m, 1, -1 - t0 = ( l + k - 1.0D+00 ) / ( 1.0D+00 + k / ( x + t0 ) ) - end do - t = 1.0D+00 / ( x + t0 ) - en(l) = exp ( - x ) * t - end do - - end if - - return -end -subroutine error ( x, err ) - -!*****************************************************************************80 -! -!! ERROR evaluates the error function. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 07 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) ERR, the function value. -! - implicit none - - real ( kind = 8 ) c0 - real ( kind = 8 ) eps - real ( kind = 8 ) er - real ( kind = 8 ) err - integer ( kind = 4 ) k - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) x - real ( kind = 8 ) x2 - - eps = 1.0D-15 - pi = 3.141592653589793D+00 - x2 = x * x - - if ( abs ( x ) < 3.5D+00 ) then - - er = 1.0D+00 - r = 1.0D+00 - - do k = 1, 50 - r = r * x2 / ( k + 0.5D+00 ) - er = er + r - if ( abs ( r ) <= abs ( er ) * eps ) then - exit - end if - end do - - c0 = 2.0D+00 / sqrt ( pi ) * x * exp ( - x2 ) - err = c0 * er - - else - - er = 1.0D+00 - r = 1.0D+00 - do k = 1, 12 - r = - r * ( k - 0.5D+00 ) / x2 - er = er + r - end do - - c0 = exp ( - x2 ) / ( abs ( x ) * sqrt ( pi ) ) - - err = 1.0D+00 - c0 * er - if ( x < 0.0D+00 ) then - err = -err - end if - - end if - - return -end -subroutine eulera ( n, en ) - -!*****************************************************************************80 -! -!! EULERA computes the Euler number En. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 10 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the index of the highest value to compute. -! -! Output, real ( kind = 8 ) EN(0:N), the Euler numbers up to the N-th value. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) en(0:n) - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) m - real ( kind = 8 ) r - real ( kind = 8 ) s - - en(0) = 1.0D+00 - - do m = 1, n / 2 - s = 1.0D+00 - do k = 1, m - 1 - r = 1.0D+00 - do j = 1, 2 * k - r = r * ( 2.0D+00 * m - 2.0D+00 * k + j ) / j - end do - s = s + r * en(2*k) - end do - en(2*m) = -s - end do - - return -end -subroutine eulerb ( n, en ) - -!*****************************************************************************80 -! -!! EULERB computes the Euler number En. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 09 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the index of the highest value to compute. -! -! Output, real ( kind = 8 ) EN(0:N), the Euler numbers up to the N-th value. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) en(0:n) - real ( kind = 8 ) hpi - real ( kind = 8 ) isgn - integer ( kind = 4 ) k - integer ( kind = 4 ) m - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) s - - hpi = 2.0D+00 / 3.141592653589793D+00 - en(0) = 1.0D+00 - en(2) = -1.0D+00 - r1 = -4.0D+00 * hpi ** 3 - - do m = 4, n, 2 - r1 = - r1 * ( m - 1 ) * m * hpi * hpi - r2 = 1.0D+00 - isgn = 1.0D+00 - do k = 3, 1000, 2 - isgn = - isgn - s = ( 1.0D+00 / k ) ** ( m + 1 ) - r2 = r2 + isgn * s - if ( s < 1.0D-15 ) then - exit - end if - end do - - en(m) = r1 * r2 - - end do - - return -end -subroutine fcoef ( kd, m, q, a, fc ) - -!*****************************************************************************80 -! -!! FCOEF: expansion coefficients for Mathieu and modified Mathieu functions. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 01 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KD, the case code. -! 1, for cem(x,q) ( m = 0,2,4,...) -! 2, for cem(x,q) ( m = 1,3,5,...) -! 3, for sem(x,q) ( m = 1,3,5,...) -! 4, for sem(x,q) ( m = 2,4,6,...) -! -! Input, integer ( kind = 4 ) M, the order of the Mathieu function. -! -! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. -! -! Input, real ( kind = 8 ) A, the characteristic value of the Mathieu -! functions for given m and q. -! -! Output, real ( kind = 8 ) FC(*), the expansion coefficients of Mathieu -! functions ( k = 1,2,...,KM ). FC(1),FC(2),FC(3),... correspond to -! A0,A2,A4,... for KD = 1 case, -! A1,A3,A5,... for KD = 2 case, -! B1,B3,B5,... for KD = 3 case, -! B2,B4,B6,... for KD = 4 case. -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) f - real ( kind = 8 ) f1 - real ( kind = 8 ) f2 - real ( kind = 8 ) f3 - real ( kind = 8 ) fc(251) - integer ( kind = 4 ) i - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) kb - integer ( kind = 4 ) kd - integer ( kind = 4 ) km - integer ( kind = 4 ) l - integer ( kind = 4 ) m - real ( kind = 8 ) q - real ( kind = 8 ) qm - real ( kind = 8 ) s - real ( kind = 8 ) s0 - real ( kind = 8 ) sp - real ( kind = 8 ) ss - real ( kind = 8 ) u - real ( kind = 8 ) v - - if ( q <= 1.0D+00 ) then - qm = 7.5D+00 + 56.1D+00 * sqrt ( q ) - 134.7D+00 * q & - + 90.7D+00 * sqrt ( q ) * q - else - qm = 17.0D+00 + 3.1D+00 * sqrt ( q ) - 0.126D+00 * q & - + 0.0037D+00 * sqrt ( q ) * q - end if - - km = int ( qm + 0.5D+00 * m ) - - if ( q == 0.0D+00 ) then - - do k = 1, km - fc(k) = 0.0D+00 - end do - - if ( kd == 1 ) then - fc((m+2)/2) = 1.0D+00 - if (m == 0 ) then - fc(1) = 1.0D+00 / sqrt ( 2.0D+00 ) - end if - else if ( kd == 4 ) then - fc(m/2) = 1.0D+00 - else - fc((m+1)/2) = 1.0D+00 - end if - - return - - end if - - kb = 0 - s = 0.0D+00 - f = 1.0D-100 - u = 0.0D+00 - fc(km) = 0.0D+00 - - if ( kd == 1 ) then - - l = 0 - - do k = km, 3, -1 - - v = u - u = f - f = ( a - 4.0D+00 * k * k ) * u / q - v - - if ( abs ( f ) < abs ( fc(k+1) ) ) then - - kb = k - fc(1) = 1.0D-100 - sp = 0.0D+00 - f3 = fc(k+1) - fc(2) = a / q * fc(1) - fc(3) = ( a - 4.0D+00 ) * fc(2) / q - 2.0D+00 * fc(1) - u = fc(2) - f1 = fc(3) - - do i = 3, kb - v = u - u = f1 - f1 = ( a - 4.0D+00 * ( i - 1.0D+00 ) ** 2 ) * u / q - v - fc(i+1) = f1 - if ( i == kb ) then - f2 = f1 - else - sp = sp + f1 * f1 - end if - end do - - sp = sp + 2.0D+00 * fc(1) ** 2 + fc(2) ** 2 + fc(3) ** 2 - ss = s + sp * ( f3 / f2 ) ** 2 - s0 = sqrt ( 1.0D+00 / ss ) - do j = 1, km - if ( j <= kb + 1 ) then - fc(j) = s0 * fc(j) * f3 / f2 - else - fc(j) = s0 * fc(j) - end if - end do - l = 1 - exit - else - fc(k) = f - s = s + f * f - end if - - end do - - if ( l == 0 ) then - fc(2) = q * fc(3) / ( a - 4.0D+00 - 2.0D+00 * q * q / a ) - fc(1) = q / a * fc(2) - s = s + 2.0D+00 * fc(1) ** 2 + fc(2) ** 2 - s0 = sqrt ( 1.0D+00 / s ) - do k = 1, km - fc(k) = s0 * fc(k) - end do - end if - - else if ( kd == 2 .or. kd == 3 ) then - - l = 0 - - do k = km, 3, -1 - - v = u - u = f - f = ( a - ( 2.0D+00 * k - 1 ) ** 2 ) * u / q - v - - if ( abs ( fc(k) ) <= abs ( f ) ) then - fc(k-1) = f - s = s + f * f - else - kb = k - f3 = fc(k) - l = 1 - exit - end if - - end do - - if ( l == 0 ) then - - fc(1) = q / ( a - 1.0D+00 - ( - 1 ) ** kd * q ) * fc(2) - s = s + fc(1) * fc(1) - s0 = sqrt ( 1.0D+00 / s ) - do k = 1, km - fc(k) = s0 * fc(k) - end do - - else - - fc(1) = 1.0D-100 - fc(2) = ( a - 1.0D+00 - ( - 1 ) ** kd * q ) / q * fc(1) - sp = 0.0D+00 - u = fc(1) - f1 = fc(2) - do i = 2, kb - 1 - v = u - u = f1 - f1 = ( a - ( 2.0D+00 * i - 1.0D+00 ) ** 2 ) * u / q - v - if ( i /= kb - 1 ) then - fc(i+1) = f1 - sp = sp + f1 * f1 - else - f2 = f1 - end if - end do - - sp = sp + fc(1) ** 2 + fc(2) ** 2 - ss = s + sp * ( f3 / f2 ) ** 2 - s0 = 1.0D+00 / sqrt ( ss ) - do j = 1, km - if ( j < kb ) then - fc(j) = s0 * fc(j) * f3 / f2 - else - fc(j) = s0 * fc(j) - end if - end do - - end if - - else if ( kd == 4 ) then - - l = 0 - - do k = km, 3, -1 - v = u - u = f - f = ( a - 4.0D+00 * k * k ) * u / q - v - if ( abs ( fc(k) ) <= abs ( f ) ) then - fc(k-1) = f - s = s + f * f - else - kb = k - f3 = fc(k) - l = 1 - exit - end if - end do - - if ( l == 0 ) then - - fc(1) = q / ( a - 4.0D+00 ) * fc(2) - s = s + fc(1) * fc(1) - s0 = sqrt ( 1.0D+00 / s ) - do k = 1, km - fc(k) = s0 * fc(k) - end do - - else - - fc(1) = 1.0D-100 - fc(2) = ( a - 4.0D+00 ) / q * fc(1) - sp = 0.0D+00 - u = fc(1) - f1 = fc(2) - - do i = 2, kb - 1 - v = u - u = f1 - f1 = ( a - 4.0D+00 * i * i ) * u / q - v - if ( i /= kb - 1 ) then - fc(i+1) = f1 - sp = sp + f1 * f1 - else - f2 = f1 - end if - end do - - sp = sp + fc(1) ** 2 + fc(2) ** 2 - ss = s + sp * ( f3 / f2 ) ** 2 - s0 = 1.0D+00 / sqrt ( ss ) - - do j = 1, km - if ( j < kb ) then - fc(j) = s0 * fc(j) * f3 / f2 - else - fc(j) = s0 * fc(j) - end if - end do - - end if - - end if - - if ( fc(1) < 0.0D+00 ) then - do j = 1, km - fc(j) = -fc(j) - end do - end if - - return -end -subroutine fcs ( x, c, s ) - -!*****************************************************************************80 -! -!! FCS computes Fresnel integrals C(x) and S(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 17 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) C, S, the function values. -! - implicit none - - real ( kind = 8 ) c - real ( kind = 8 ) eps - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) g - integer ( kind = 4 ) k - integer ( kind = 4 ) m - real ( kind = 8 ) pi - real ( kind = 8 ) px - real ( kind = 8 ) q - real ( kind = 8 ) r - real ( kind = 8 ) s - real ( kind = 8 ) su - real ( kind = 8 ) t - real ( kind = 8 ) t0 - real ( kind = 8 ) t2 - real ( kind = 8 ) x - real ( kind = 8 ) xa - - eps = 1.0D-15 - pi = 3.141592653589793D+00 - xa = abs ( x ) - px = pi * xa - t = 0.5D+00 * px * xa - t2 = t * t - - if ( xa == 0.0D+00 ) then - - c = 0.0D+00 - s = 0.0D+00 - - else if ( xa < 2.5D+00 ) then - - r = xa - c = r - do k = 1, 50 - r = -0.5D+00 * r * ( 4.0D+00 * k - 3.0D+00 ) / k & - / ( 2.0D+00 * k - 1.0D+00 ) / ( 4.0D+00 * k + 1.0D+00 ) * t2 - c = c + r - if ( abs ( r ) < abs ( c ) * eps ) then - exit - end if - end do - - s = xa * t / 3.0D+00 - r = s - do k = 1, 50 - r = - 0.5D+00 * r * ( 4.0D+00 * k - 1.0D+00 ) / k & - / ( 2.0D+00 * k + 1.0D+00 ) / ( 4.0D+00 * k + 3.0D+00 ) * t2 - s = s + r - if ( abs ( r ) < abs ( s ) * eps ) then - if ( x < 0.0D+00 ) then - c = -c - s = -s - end if - return - end if - end do - - else if ( xa < 4.5D+00 ) then - - m = int ( 42.0D+00 + 1.75D+00 * t ) - su = 0.0D+00 - c = 0.0D+00 - s = 0.0D+00 - f1 = 0.0D+00 - f0 = 1.0D-100 - - do k = m, 0, -1 - f = ( 2.0D+00 * k + 3.0D+00 ) * f0 / t - f1 - if ( k == int ( k / 2 ) * 2 ) then - c = c + f - else - s = s + f - end if - su = su + ( 2.0D+00 * k + 1.0D+00 ) * f * f - f1 = f0 - f0 = f - end do - - q = sqrt ( su ) - c = c * xa / q - s = s * xa / q - - else - - r = 1.0D+00 - f = 1.0D+00 - do k = 1, 20 - r = -0.25D+00 * r * ( 4.0D+00 * k - 1.0D+00 ) & - * ( 4.0D+00 * k - 3.0D+00 ) / t2 - f = f + r - end do - r = 1.0D+00 / ( px * xa ) - g = r - do k = 1, 12 - r = -0.25D+00 * r * ( 4.0D+00 * k + 1.0D+00 ) & - * ( 4.0D+00 * k - 1.0D+00 ) / t2 - g = g + r - end do - - t0 = t - int ( t / ( 2.0D+00 * pi ) ) * 2.0D+00 * pi - c = 0.5D+00 + ( f * sin ( t0 ) - g * cos ( t0 ) ) / px - s = 0.5D+00 - ( f * cos ( t0 ) + g * sin ( t0 ) ) / px - - end if - - if ( x < 0.0D+00 ) then - c = -c - s = -s - end if - - return -end -subroutine fcszo ( kf, nt, zo ) - -!*****************************************************************************80 -! -!! FCSZO computes complex zeros of Fresnel integrals C(x) or S(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 17 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KF, the function code. -! 1 for C(z); -! 2 for S(z) -! -! Input, integer ( kind = 4 ) NT, the total number of zeros desired. -! -! Output, complex ( kind = 8 ) Z0(NT), the zeros. -! - implicit none - - integer ( kind = 4 ) nt - - integer ( kind = 4 ) i - integer ( kind = 4 ) it - integer ( kind = 4 ) j - integer ( kind = 4 ) kf - integer ( kind = 4 ) nr - real ( kind = 8 ) pi - real ( kind = 8 ) psq - real ( kind = 8 ) px - real ( kind = 8 ) py - real ( kind = 8 ) w - real ( kind = 8 ) w0 - complex ( kind = 8 ) z - complex ( kind = 8 ) zd - complex ( kind = 8 ) zf - complex ( kind = 8 ) zfd - complex ( kind = 8 ) zgd - complex ( kind = 8 ) zo(nt) - complex ( kind = 8 ) zp - complex ( kind = 8 ) zq - complex ( kind = 8 ) zw - - pi = 3.141592653589793D+00 - - do nr = 1, nt - - if ( kf == 1 ) then - psq = sqrt ( 4.0D+00 * nr - 1.0D+00 ) - else - psq = 2.0D+00 * sqrt ( real ( nr, kind = 8 ) ) - end if - - px = psq - log ( pi * psq ) / ( pi * pi * psq ** 3.0D+00 ) - py = log ( pi * psq ) / ( pi * psq ) - z = cmplx ( px, py, kind = 8 ) - - if ( kf == 2 ) then - if ( nr == 2 ) then - z = cmplx ( 2.8334D+00, 0.2443D+00, kind = 8 ) - else if ( nr == 3 ) then - z = cmplx ( 3.4674D+00, 0.2185D+00, kind = 8 ) - else if ( nr == 4 ) then - z = cmplx ( 4.0025D+00, 0.2008D+00, kind = 8 ) - end if - end if - - it = 0 - - do - - it = it + 1 - - if ( kf == 1 ) then - call cfc ( z, zf, zd ) - else - call cfs ( z, zf, zd ) - end if - - zp = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do i = 1, nr - 1 - zp = zp * ( z - zo(i) ) - end do - zfd = zf / zp - zq = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - - do i = 1, nr - 1 - zw = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do j = 1, nr - 1 - if ( j /= i ) then - zw = zw * ( z - zo(j) ) - end if - end do - zq = zq + zw - end do - - zgd = ( zd - zq * zfd ) / zp - z = z - zfd / zgd - w0 = w - w = cdabs ( z ) - - if ( abs ( ( w - w0 ) / w ) <= 1.0D-12 ) then - exit - end if - - if ( 50 < it ) then - exit - end if - - end do - - zo(nr) = z - - end do - - return -end -subroutine ffk ( ks, x, fr, fi, fm, fa, gr, gi, gm, ga ) - -!*****************************************************************************80 -! -!! FFK computes modified Fresnel integrals F+/-(x) and K+/-(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 23 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KS, the sign code. -! 0, to calculate F+(x) and K+(x); -! 1, to calculate F_(x) and K_(x). -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) FR, FI, FM, FA, the values of -! Re[F+/-(x)], Im[F+/-(x)], |F+/-(x)|, Arg[F+/-(x)] (Degs.). -! -! Output, real ( kind = 8 ) GR, GI, GM, GA, the values of -! Re[K+/-(x)], Im[K+/-(x)], |K+/-(x)|, Arg[K+/-(x)] (Degs.). -! - implicit none - - real ( kind = 8 ) c1 - real ( kind = 8 ) cs - real ( kind = 8 ) eps - real ( kind = 8 ) fa - real ( kind = 8 ) fi - real ( kind = 8 ) fi0 - real ( kind = 8 ) fm - real ( kind = 8 ) fr - real ( kind = 8 ) ga - real ( kind = 8 ) gi - real ( kind = 8 ) gm - real ( kind = 8 ) gr - integer ( kind = 4 ) k - integer ( kind = 4 ) ks - integer ( kind = 4 ) m - real ( kind = 8 ) p2p - real ( kind = 8 ) pi - real ( kind = 8 ) pp2 - real ( kind = 8 ) s1 - real ( kind = 8 ) srd - real ( kind = 8 ) ss - real ( kind = 8 ) x - real ( kind = 8 ) x2 - real ( kind = 8 ) x4 - real ( kind = 8 ) xa - real ( kind = 8 ) xc - real ( kind = 8 ) xf - real ( kind = 8 ) xf0 - real ( kind = 8 ) xf1 - real ( kind = 8 ) xg - real ( kind = 8 ) xp - real ( kind = 8 ) xq - real ( kind = 8 ) xq2 - real ( kind = 8 ) xr - real ( kind = 8 ) xs - real ( kind = 8 ) xsu - real ( kind = 8 ) xw - - srd = 57.29577951308233D+00 - eps = 1.0D-15 - pi = 3.141592653589793D+00 - pp2 = 1.2533141373155D+00 - p2p = 0.7978845608028654D+00 - xa = abs ( x ) - x2 = x * x - x4 = x2 * x2 - - if ( x == 0.0D+00 ) then - - fr = 0.5D+00 * sqrt ( 0.5D+00 * pi ) - fi = ( -1.0D+00 ) ** ks * fr - fm = sqrt ( 0.25D+00 * pi ) - fa = ( -1.0D+00 ) ** ks * 45.0D+00 - gr = 0.5D+00 - gi = 0.0D+00 - gm = 0.5D+00 - ga = 0.0D+00 - - else - - if ( xa <= 2.5D+00 ) then - - xr = p2p * xa - c1 = xr - do k = 1, 50 - xr = -0.5D+00 * xr * ( 4.0D+00 * k - 3.0D+00 ) / k & - / ( 2.0D+00 * k - 1.0D+00 ) & - / ( 4.0D+00 * k + 1.0D+00 ) * x4 - c1 = c1 + xr - if ( abs ( xr / c1 ) < eps ) then - exit - end if - end do - - s1 = p2p * xa * xa * xa / 3.0D+00 - xr = s1 - do k = 1, 50 - xr = -0.5D+00 * xr * ( 4.0D+00 * k - 1.0D+00 ) & - / k / ( 2.0D+00 * k + 1.0D+00 ) & - / ( 4.0D+00 * k + 3.0D+00 ) * x4 - s1 = s1 + xr - if ( abs ( xr / s1 ) < eps ) then - exit - end if - end do - - else if ( xa < 5.5D+00 ) then - - m = int ( 42.0D+00 + 1.75D+00 * x2 ) - xsu = 0.0D+00 - xc = 0.0D+00 - xs = 0.0D+00 - xf1 = 0.0D+00 - xf0 = 1.0D-100 - do k = m, 0, -1 - xf = ( 2.0D+00 * k + 3.0D+00 ) * xf0 / x2 - xf1 - if ( k == 2 * int ( k / 2 ) ) then - xc = xc + xf - else - xs = xs + xf - end if - xsu = xsu + ( 2.0D+00 * k + 1.0D+00 ) * xf * xf - xf1 = xf0 - xf0 = xf - end do - xq = sqrt ( xsu ) - xw = p2p * xa / xq - c1 = xc * xw - s1 = xs * xw - - else - - xr = 1.0D+00 - xf = 1.0D+00 - do k = 1, 12 - xr = -0.25D+00 * xr * ( 4.0D+00 * k - 1.0D+00 ) & - * ( 4.0D+00 * k - 3.0D+00 ) / x4 - xf = xf + xr - end do - xr = 1.0D+00 / ( 2.0D+00 * xa * xa ) - xg = xr - do k = 1, 12 - xr = -0.25D+00 * xr * ( 4.0D+00 * k + 1.0D+00 ) & - * ( 4.0D+00 * k - 1.0D+00 ) / x4 - xg = xg + xr - end do - c1 = 0.5D+00 + ( xf * sin ( x2 ) - xg * cos ( x2 ) ) & - / sqrt ( 2.0D+00 * pi ) / xa - s1 = 0.5D+00 - ( xf * cos ( x2 ) + xg * sin ( x2 ) ) & - / sqrt ( 2.0D+00 * pi ) / xa - - end if - - fr = pp2 * ( 0.5D+00 - c1 ) - fi0 = pp2 * ( 0.5D+00 - s1 ) - fi = ( -1.0D+00 ) ** ks * fi0 - fm = sqrt ( fr * fr + fi * fi ) - - if ( 0.0D+00 <= fr ) then - fa = srd * atan ( fi / fr ) - else if ( 0.0D+00 < fi ) then - fa = srd * ( atan ( fi / fr ) + pi ) - else if ( fi < 0.0D+00 ) then - fa = srd * ( atan ( fi / fr ) - pi ) - end if - - xp = x * x + pi / 4.0D+00 - cs = cos ( xp ) - ss = sin ( xp ) - xq2 = 1.0D+00 / sqrt ( pi ) - gr = xq2 * ( fr * cs + fi0 * ss ) - gi = ( -1.0D+00 ) ** ks * xq2 * ( fi0 * cs - fr * ss ) - gm = sqrt ( gr * gr + gi * gi ) - - if ( 0.0D+00 <= gr ) then - ga = srd * atan ( gi / gr ) - else if ( 0.0D+00 < gi ) then - ga = srd * ( atan ( gi / gr ) + pi ) - else if ( gi < 0.0D+00 ) then - ga = srd * ( atan ( gi / gr ) - pi ) - end if - - if ( x < 0.0D+00 ) then - fr = pp2 - fr - fi = ( -1.0D+00 ) ** ks * pp2 - fi - fm = sqrt ( fr * fr + fi * fi ) - fa = srd * atan ( fi / fr ) - gr = cos ( x * x ) - gr - gi = - ( -1.0D+00 ) ** ks * sin ( x * x ) - gi - gm = sqrt ( gr * gr + gi * gi ) - ga = srd * atan ( gi / gr ) - end if - - end if - - return -end -subroutine gaih ( x, ga ) - -!*****************************************************************************80 -! -!! GAIH computes the GammaH function. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 09 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) GA, the function value. -! - implicit none - - real ( kind = 8 ) ga - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) m1 - real ( kind = 8 ) pi - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - - if ( x == int ( x ) .and. 0.0 < x ) then - ga = 1.0D+00 - m1 = int ( x - 1.0D+00 ) - do k = 2, m1 - ga = ga * k - end do - else if ( x + 0.5D+00 == int ( x + 0.5D+00) .and. 0.0D+00 < x ) then - m = int ( x ) - ga = sqrt ( pi ) - do k = 1, m - ga = 0.5D+00 * ga * ( 2.0D+00 * k - 1.0D+00 ) - end do - end if - - return -end -subroutine gam0 ( x, ga ) - -!*****************************************************************************80 -! -!! GAM0 computes the Gamma function for the LAMV function. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 09 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) GA, the function value. -! - implicit none - - real ( kind = 8 ), dimension ( 25 ) :: g = (/ & - 1.0D+00, & - 0.5772156649015329D+00, & - -0.6558780715202538D+00, & - -0.420026350340952D-01, & - 0.1665386113822915D+00, & - -0.421977345555443D-01, & - -0.96219715278770D-02, & - 0.72189432466630D-02, & - -0.11651675918591D-02, & - -0.2152416741149D-03, & - 0.1280502823882D-03, & - -0.201348547807D-04, & - -0.12504934821D-05, & - 0.11330272320D-05, & - -0.2056338417D-06, & - 0.61160950D-08, & - 0.50020075D-08, & - -0.11812746D-08, & - 0.1043427D-09, & - 0.77823D-11, & - -0.36968D-11, & - 0.51D-12, & - -0.206D-13, & - -0.54D-14, & - 0.14D-14 /) - real ( kind = 8 ) ga - real ( kind = 8 ) gr - integer ( kind = 4 ) k - real ( kind = 8 ) x - - gr = g(25) - do k = 24, 1, -1 - gr = gr * x + g(k) - end do - - ga = 1.0D+00 / ( gr * x ) - - return -end -subroutine gamma ( x, ga ) - -!*****************************************************************************80 -! -!! GAMMA evaluates the Gamma function. -! -! Licensing: -! -! The original FORTRAN77 version of this routine is copyrighted by -! Shanjie Zhang and Jianming Jin. However, they give permission to -! incorporate this routine into a user program that the copyright -! is acknowledged. -! -! Modified: -! -! 08 September 2007 -! -! Author: -! -! Original FORTRAN77 version by Shanjie Zhang, Jianming Jin. -! FORTRAN90 version by John Burkardt. -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45 -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! X must not be 0, or any negative integer. -! -! Output, real ( kind = 8 ) GA, the value of the Gamma function. -! - implicit none - - real ( kind = 8 ), dimension ( 26 ) :: g = (/ & - 1.0D+00, & - 0.5772156649015329D+00, & - -0.6558780715202538D+00, & - -0.420026350340952D-01, & - 0.1665386113822915D+00, & - -0.421977345555443D-01, & - -0.96219715278770D-02, & - 0.72189432466630D-02, & - -0.11651675918591D-02, & - -0.2152416741149D-03, & - 0.1280502823882D-03, & - -0.201348547807D-04, & - -0.12504934821D-05, & - 0.11330272320D-05, & - -0.2056338417D-06, & - 0.61160950D-08, & - 0.50020075D-08, & - -0.11812746D-08, & - 0.1043427D-09, & - 0.77823D-11, & - -0.36968D-11, & - 0.51D-12, & - -0.206D-13, & - -0.54D-14, & - 0.14D-14, & - 0.1D-15 /) - real ( kind = 8 ) ga - real ( kind = 8 ) gr - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) m1 - real ( kind = 8 ), parameter :: pi = 3.141592653589793D+00 - real ( kind = 8 ) r - real ( kind = 8 ) x - real ( kind = 8 ) z - - if ( x == aint ( x ) ) then - - if ( 0.0D+00 < x ) then - ga = 1.0D+00 - m1 = int ( x ) - 1 - do k = 2, m1 - ga = ga * k - end do - else - ga = 1.0D+300 - end if - - else - - if ( 1.0D+00 < abs ( x ) ) then - z = abs ( x ) - m = int ( z ) - r = 1.0D+00 - do k = 1, m - r = r * ( z - real ( k, kind = 8 ) ) - end do - z = z - real ( m, kind = 8 ) - else - z = x - end if - - gr = g(26) - do k = 25, 1, -1 - gr = gr * z + g(k) - end do - - ga = 1.0D+00 / ( gr * z ) - - if ( 1.0D+00 < abs ( x ) ) then - ga = ga * r - if ( x < 0.0D+00 ) then - ga = - pi / ( x* ga * sin ( pi * x ) ) - end if - end if - - end if - - return -end -subroutine gmn ( m, n, c, x, bk, gf, gd ) - -!*****************************************************************************80 -! -!! GMN computes quantities for oblate radial functions with small argument. -! -! Discussion: -! -! This procedure computes Gmn(-ic,ix) and its derivative for oblate -! radial functions with a small argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 15 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... -! -! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... -! -! Input, real ( kind = 8 ) C, spheroidal parameter. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Input, real ( kind = 8 ) BK(*), coefficients. -! -! Output, real ( kind = 8 ) GF, GD, the value of Gmn(-C,X) and Gmn'(-C,X). -! - implicit none - - real ( kind = 8 ) bk(200) - real ( kind = 8 ) c - real ( kind = 8 ) eps - real ( kind = 8 ) gd - real ( kind = 8 ) gd0 - real ( kind = 8 ) gd1 - real ( kind = 8 ) gf - real ( kind = 8 ) gf0 - real ( kind = 8 ) gw - integer ( kind = 4 ) ip - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nm - real ( kind = 8 ) x - real ( kind = 8 ) xm - - eps = 1.0D-14 - - if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then - ip = 0 - else - ip = 1 - end if - - nm = 25 + int ( 0.5D+00 * ( n - m ) + c ) - xm = ( 1.0D+00 + x * x ) ** ( -0.5D+00 * m ) - gf0 = 0.0D+00 - do k = 1, nm - gf0 = gf0 + bk(k) * x ** ( 2.0D+00 * k - 2.0D+00 ) - if ( abs ( ( gf0 - gw ) / gf0 ) < eps .and. 10 <= k ) then - exit - end if - gw = gf0 - end do - - gf = xm * gf0 * x ** ( 1 - ip ) - - gd1 = - m * x / ( 1.0D+00 + x * x ) * gf - gd0 = 0.0D+00 - - do k = 1, nm - - if ( ip == 0 ) then - gd0 = gd0 + ( 2.0D+00 * k - 1.0D+00 ) * bk(k) & - * x ** ( 2.0D+00 * k - 2.0D+00 ) - else - gd0 = gd0 + 2.0D+00 * k * bk(k+1) * x ** ( 2.0D+00 * k - 1.0D+00 ) - end if - - if ( abs ( ( gd0 - gw ) / gd0 ) < eps .and. 10 <= k ) then - exit - end if - - gw = gd0 - - end do - - gd = gd1 + xm * gd0 - - return -end -subroutine herzo ( n, x, w ) - -!*****************************************************************************80 -! -!! HERZO computes the zeros the Hermite polynomial Hn(x). -! -! Discussion: -! -! This procedure computes the zeros of Hermite polynomial Ln(x) -! in the interval [-1,+1], and the corresponding -! weighting coefficients for Gauss-Hermite integration. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 15 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of the polynomial. -! -! Output, real ( kind = 8 ) X(N), the zeros. -! -! Output, real ( kind = 8 ) W(N), the corresponding weights. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) fd - real ( kind = 8 ) gd - real ( kind = 8 ) hd - real ( kind = 8 ) hf - real ( kind = 8 ) hn - integer ( kind = 4 ) i - integer ( kind = 4 ) it - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) nr - real ( kind = 8 ) p - real ( kind = 8 ) q - real ( kind = 8 ) r - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) w(n) - real ( kind = 8 ) wp - real ( kind = 8 ) x(n) - real ( kind = 8 ) z - real ( kind = 8 ) z0 - real ( kind = 8 ) zl - - hn = 1.0D+00 / n - zl = -1.1611D+00 + 1.46D+00 * sqrt ( real ( n, kind = 8 ) ) - - do nr = 1, n / 2 - - if ( nr == 1 ) then - z = zl - else - z = z - hn * ( n / 2 + 1 - nr ) - end if - - it = 0 - - do - - it = it + 1 - z0 = z - f0 = 1.0D+00 - f1 = 2.0D+00 * z - do k = 2, n - hf = 2.0D+00 * z * f1 - 2.0D+00 * ( k - 1.0D+00 ) * f0 - hd = 2.0D+00 * k * f1 - f0 = f1 - f1 = hf - end do - - p = 1.0D+00 - do i = 1, nr - 1 - p = p * ( z - x(i) ) - end do - fd = hf / p - - q = 0.0D+00 - do i = 1, nr - 1 - wp = 1.0D+00 - do j = 1, nr - 1 - if ( j /= i ) then - wp = wp * ( z - x(j) ) - end if - end do - q = q + wp - end do - - gd = ( hd - q * fd ) / p - z = z - fd / gd - - if ( 40 < it .or. abs ( ( z - z0 ) / z ) <= 1.0D-15 ) then - exit - end if - - end do - - x(nr) = z - x(n+1-nr) = -z - r = 1.0D+00 - do k = 1, n - r = 2.0D+00 * r * k - end do - w(nr) = 3.544907701811D+00 * r / ( hd * hd ) - w(n+1-nr) = w(nr) - - end do - - if ( n /= 2 * int ( n / 2 ) ) then - r1 = 1.0D+00 - r2 = 1.0D+00 - do j = 1, n - r1 = 2.0D+00 * r1 * j - if ( ( n + 1 ) / 2 <= j ) then - r2 = r2 * j - end if - end do - w(n/2+1) = 0.88622692545276D+00 * r1 / ( r2 * r2 ) - x(n/2+1) = 0.0D+00 - end if - - return -end -subroutine hygfx ( a, b, c, x, hf ) - -!*****************************************************************************80 -! -!! HYGFX evaluates the hypergeometric function F(A,B,C,X). -! -! Licensing: -! -! The original FORTRAN77 version of this routine is copyrighted by -! Shanjie Zhang and Jianming Jin. However, they give permission to -! incorporate this routine into a user program that the copyright -! is acknowledged. -! -! Modified: -! -! 08 September 2007 -! -! Author: -! -! Original FORTRAN77 version by Shanjie Zhang, Jianming Jin. -! FORTRAN90 version by John Burkardt. -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45 -! -! Parameters: -! -! Input, real ( kind = 8 ) A, B, C, X, the arguments of the function. -! C must not be equal to a nonpositive integer. -! X < 1. -! -! Output, real HF, the value of the function. -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) a0 - real ( kind = 8 ) aa - real ( kind = 8 ) b - real ( kind = 8 ) bb - real ( kind = 8 ) c - real ( kind = 8 ) c0 - real ( kind = 8 ) c1 - real ( kind = 8 ), parameter :: el = 0.5772156649015329D+00 - real ( kind = 8 ) eps - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) g0 - real ( kind = 8 ) g1 - real ( kind = 8 ) g2 - real ( kind = 8 ) g3 - real ( kind = 8 ) ga - real ( kind = 8 ) gabc - real ( kind = 8 ) gam - real ( kind = 8 ) gb - real ( kind = 8 ) gbm - real ( kind = 8 ) gc - real ( kind = 8 ) gca - real ( kind = 8 ) gcab - real ( kind = 8 ) gcb - real ( kind = 8 ) gm - real ( kind = 8 ) hf - real ( kind = 8 ) hw - integer ( kind = 4 ) j - integer ( kind = 4 ) k - logical l0 - logical l1 - logical l2 - logical l3 - logical l4 - logical l5 - integer ( kind = 4 ) m - integer ( kind = 4 ) nm - real ( kind = 8 ) pa - real ( kind = 8 ) pb - real ( kind = 8 ), parameter :: pi = 3.141592653589793D+00 - real ( kind = 8 ) r - real ( kind = 8 ) r0 - real ( kind = 8 ) r1 - real ( kind = 8 ) rm - real ( kind = 8 ) rp - real ( kind = 8 ) sm - real ( kind = 8 ) sp - real ( kind = 8 ) sp0 - real ( kind = 8 ) x - real ( kind = 8 ) x1 - - l0 = ( c == aint ( c ) ) .and. ( c < 0.0D+00 ) - l1 = ( 1.0D+00 - x < 1.0D-15 ) .and. ( c - a - b <= 0.0D+00 ) - l2 = ( a == aint ( a ) ) .and. ( a < 0.0D+00 ) - l3 = ( b == aint ( b ) ) .and. ( b < 0.0D+00 ) - l4 = ( c - a == aint ( c - a ) ) .and. ( c - a <= 0.0D+00 ) - l5 = ( c - b == aint ( c - b ) ) .and. ( c - b <= 0.0D+00 ) - - if ( l0 .or. l1 ) then - write ( *, '(a)' ) ' ' - write ( *, '(a)' ) 'HYGFX - Fatal error!' - write ( *, '(a)' ) ' The hypergeometric series is divergent.' - return - end if - - if ( 0.95D+00 < x ) then - eps = 1.0D-08 - else - eps = 1.0D-15 - end if - - if ( x == 0.0D+00 .or. a == 0.0D+00 .or. b == 0.0D+00 ) then - - hf = 1.0D+00 - return - - else if ( 1.0D+00 - x == eps .and. 0.0D+00 < c - a - b ) then - - call gamma ( c, gc ) - call gamma ( c - a - b, gcab ) - call gamma ( c - a, gca ) - call gamma ( c - b, gcb ) - hf = gc * gcab /( gca *gcb ) - return - - else if ( 1.0D+00 + x <= eps .and. abs ( c - a + b - 1.0D+00 ) <= eps ) then - - g0 = sqrt ( pi ) * 2.0D+00**( - a ) - call gamma ( c, g1 ) - call gamma ( 1.0D+00 + a / 2.0D+00 - b, g2 ) - call gamma ( 0.5D+00 + 0.5D+00 * a, g3 ) - hf = g0 * g1 / ( g2 * g3 ) - return - - else if ( l2 .or. l3 ) then - - if ( l2 ) then - nm = int ( abs ( a ) ) - end if - - if ( l3 ) then - nm = int ( abs ( b ) ) - end if - - hf = 1.0D+00 - r = 1.0D+00 - - do k = 1, nm - r = r * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & - / ( k * ( c + k - 1.0D+00 ) ) * x - hf = hf + r - end do - - return - - else if ( l4 .or. l5 ) then - - if ( l4 ) then - nm = int ( abs ( c - a ) ) - end if - - if ( l5 ) then - nm = int ( abs ( c - b ) ) - end if - - hf = 1.0D+00 - r = 1.0D+00 - do k = 1, nm - r = r * ( c - a + k - 1.0D+00 ) * ( c - b + k - 1.0D+00 ) & - / ( k * ( c + k - 1.0D+00 ) ) * x - hf = hf + r - end do - hf = ( 1.0D+00 - x )**( c - a - b ) * hf - return - - end if - - aa = a - bb = b - x1 = x -! -! WARNING: ALTERATION OF INPUT ARGUMENTS A AND B, WHICH MIGHT BE CONSTANTS. -! - if ( x < 0.0D+00 ) then - x = x / ( x - 1.0D+00 ) - if ( a < c .and. b < a .and. 0.0D+00 < b ) then - a = bb - b = aa - end if - b = c - b - end if - - if ( 0.75D+00 <= x ) then - - gm = 0.0D+00 - - if ( abs ( c - a - b - aint ( c - a - b ) ) < 1.0D-15 ) then - - m = int ( c - a - b ) - call gamma ( a, ga ) - call gamma ( b, gb ) - call gamma ( c, gc ) - call gamma ( a + m, gam ) - call gamma ( b + m, gbm ) - call psi ( a, pa ) - call psi ( b, pb ) - - if ( m /= 0 ) then - gm = 1.0D+00 - end if - - do j = 1, abs ( m ) - 1 - gm = gm * j - end do - - rm = 1.0D+00 - do j = 1, abs ( m ) - rm = rm * j - end do - - f0 = 1.0D+00 - r0 = 1.0D+00 - r1 = 1.0D+00 - sp0 = 0.0D+00 - sp = 0.0D+00 - - if ( 0 <= m ) then - - c0 = gm * gc / ( gam * gbm ) - c1 = - gc * ( x - 1.0D+00 )**m / ( ga * gb * rm ) - - do k = 1, m - 1 - r0 = r0 * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & - / ( k * ( k - m ) ) * ( 1.0D+00 - x ) - f0 = f0 + r0 - end do - - do k = 1, m - sp0 = sp0 + 1.0D+00 / ( a + k - 1.0D+00 ) & - + 1.0D+00 / ( b + k - 1.0D+00 ) - 1.0D+00 / real ( k, kind = 8 ) - end do - - f1 = pa + pb + sp0 + 2.0D+00 * el + log ( 1.0D+00 - x ) - hw = f1 - - do k = 1, 250 - - sp = sp + ( 1.0D+00 - a ) / ( k * ( a + k - 1.0D+00 ) ) & - + ( 1.0D+00 - b ) / ( k * ( b + k - 1.0D+00 ) ) - - sm = 0.0D+00 - do j = 1, m - sm = sm + ( 1.0D+00 - a ) & - / ( ( j + k ) * ( a + j + k - 1.0D+00 ) ) & - + 1.0D+00 / ( b + j + k - 1.0D+00 ) - end do - - rp = pa + pb + 2.0D+00 * el + sp + sm + log ( 1.0D+00 - x ) - - r1 = r1 * ( a + m + k - 1.0D+00 ) * ( b + m + k - 1.0D+00 ) & - / ( k * ( m + k ) ) * ( 1.0D+00 - x ) - - f1 = f1 + r1 * rp - - if ( abs ( f1 - hw ) < abs ( f1 ) * eps ) then - exit - end if - - hw = f1 - - end do - - hf = f0 * c0 + f1 * c1 - - else if ( m < 0 ) then - - m = - m - c0 = gm * gc / ( ga * gb * ( 1.0D+00 - x )**m ) - c1 = - ( - 1 )**m * gc / ( gam * gbm * rm ) - - do k = 1, m - 1 - r0 = r0 * ( a - m + k - 1.0D+00 ) * ( b - m + k - 1.0D+00 ) & - / ( k * ( k - m ) ) * ( 1.0D+00 - x ) - f0 = f0 + r0 - end do - - do k = 1, m - sp0 = sp0 + 1.0D+00 / real ( k, kind = 8 ) - end do - - f1 = pa + pb - sp0 + 2.0D+00 * el + log ( 1.0D+00 - x ) - - do k = 1, 250 - - sp = sp + ( 1.0D+00 - a ) & - / ( k * ( a + k - 1.0D+00 ) ) & - + ( 1.0D+00 - b ) / ( k * ( b + k - 1.0D+00 ) ) - - sm = 0.0D+00 - do j = 1, m - sm = sm + 1.0D+00 / real ( j + k, kind = 8 ) - end do - - rp = pa + pb + 2.0D+00 * el + sp - sm + log ( 1.0D+00 - x ) - - r1 = r1 * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & - / ( k * ( m + k ) ) * ( 1.0D+00 - x ) - - f1 = f1 + r1 * rp - - if ( abs ( f1 - hw ) < abs ( f1 ) * eps ) then - exit - end if - - hw = f1 - - end do - - hf = f0 * c0 + f1 * c1 - - end if - - else - - call gamma ( a, ga ) - call gamma ( b, gb ) - call gamma ( c, gc ) - call gamma ( c - a, gca ) - call gamma ( c - b, gcb ) - call gamma ( c - a - b, gcab ) - call gamma ( a + b - c, gabc ) - c0 = gc * gcab / ( gca * gcb ) - c1 = gc * gabc / ( ga * gb ) * ( 1.0D+00 - x )**( c - a - b ) - hf = 0.0D+00 - r0 = c0 - r1 = c1 - - do k = 1, 250 - - r0 = r0 * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & - / ( k * ( a + b - c + k ) ) * ( 1.0D+00 - x ) - - r1 = r1 * ( c - a + k - 1.0D+00 ) * ( c - b + k - 1.0D+00 ) & - / ( k * ( c - a - b + k ) ) * ( 1.0D+00 - x ) - - hf = hf + r0 + r1 - - if ( abs ( hf - hw ) < abs ( hf ) * eps ) then - exit - end if - - hw = hf - - end do - - hf = hf + c0 + c1 - - end if - - else - - a0 = 1.0D+00 - - if ( a < c .and. c < 2.0D+00 * a .and. b < c .and. c < 2.0D+00 * b ) then - - a0 = ( 1.0D+00 - x )**( c - a - b ) - a = c - a - b = c - b - - end if - - hf = 1.0D+00 - r = 1.0D+00 - - do k = 1, 250 - - r = r * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & - / ( k * ( c + k - 1.0D+00 ) ) * x - - hf = hf + r - - if ( abs ( hf - hw ) <= abs ( hf ) * eps ) then - exit - end if - - hw = hf - - end do - - hf = a0 * hf - - end if - - if ( x1 < 0.0D+00 ) then - x = x1 - c0 = 1.0D+00 / ( 1.0D+00 - x )**aa - hf = c0 * hf - end if - - a = aa - b = bb - - if ( 120 < k ) then - write ( *, '(a)' ) ' ' - write ( *, '(a)' ) 'HYGFX - Warning!' - write ( *, '(a)' ) ' A large number of iterations were needed.' - write ( *, '(a)' ) ' The accuracy of the results should be checked.' - end if - - return -end -subroutine hygfz ( a, b, c, z, zhf ) - -!*****************************************************************************80 -! -!! HYGFZ computes the hypergeometric function F(a,b,c,x) for complex argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 03 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) A, B, C, parameters. -! -! Input, complex ( kind = 8 ) Z, the argument. -! -! Output, complex ( kind = 8 ) ZHF, the value of F(a,b,c,z). -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) a0 - real ( kind = 8 ) aa - real ( kind = 8 ) b - real ( kind = 8 ) bb - real ( kind = 8 ) c - real ( kind = 8 ) ca - real ( kind = 8 ) cb - real ( kind = 8 ) el - real ( kind = 8 ) eps - real ( kind = 8 ) g0 - real ( kind = 8 ) g1 - real ( kind = 8 ) g2 - real ( kind = 8 ) g3 - real ( kind = 8 ) ga - real ( kind = 8 ) gab - real ( kind = 8 ) gabc - real ( kind = 8 ) gam - real ( kind = 8 ) gb - real ( kind = 8 ) gba - real ( kind = 8 ) gbm - real ( kind = 8 ) gc - real ( kind = 8 ) gca - real ( kind = 8 ) gcab - real ( kind = 8 ) gcb - real ( kind = 8 ) gcbk - real ( kind = 8 ) gm - integer ( kind = 4 ) j - integer ( kind = 4 ) k - logical l0 - logical l1 - logical l2 - logical l3 - logical l4 - logical l5 - logical l6 - integer ( kind = 4 ) m - integer ( kind = 4 ) mab - integer ( kind = 4 ) mcab - integer ( kind = 4 ) nca - integer ( kind = 4 ) ncb - integer ( kind = 4 ) nm - real ( kind = 8 ) pa - real ( kind = 8 ) pac - real ( kind = 8 ) pb - real ( kind = 8 ) pca - real ( kind = 8 ) pi - real ( kind = 8 ) rk1 - real ( kind = 8 ) rk2 - real ( kind = 8 ) rm - real ( kind = 8 ) sj1 - real ( kind = 8 ) sj2 - real ( kind = 8 ) sm - real ( kind = 8 ) sp - real ( kind = 8 ) sp0 - real ( kind = 8 ) sq - real ( kind = 8 ) t0 - real ( kind = 8 ) w0 - real ( kind = 8 ) ws - real ( kind = 8 ) x - real ( kind = 8 ) y - complex ( kind = 8 ) z - complex ( kind = 8 ) z00 - complex ( kind = 8 ) z1 - complex ( kind = 8 ) zc0 - complex ( kind = 8 ) zc1 - complex ( kind = 8 ) zf0 - complex ( kind = 8 ) zf1 - complex ( kind = 8 ) zhf - complex ( kind = 8 ) zp - complex ( kind = 8 ) zp0 - complex ( kind = 8 ) zr - complex ( kind = 8 ) zr0 - complex ( kind = 8 ) zr1 - complex ( kind = 8 ) zw - - x = real ( z, kind = 8 ) - y = imag ( z ) - eps = 1.0D-15 - l0 = c == int ( c ) .and. c < 0.0D+00 - l1 = abs ( 1.0D+00 - x ) < eps .and. y == 0.0D+00 .and. & - c - a - b <= 0.0D+00 - l2 = abs ( z + 1.0D+00 ) < eps .and. & - abs ( c - a + b - 1.0D+00 ) < eps - l3 = a == int ( a ) .and. a < 0.0D+00 - l4 = b == int ( b ) .and. b < 0.0D+00 - l5 = c - a == int ( c - a ) .and. c - a <= 0.0D+00 - l6 = c - b == int ( c - b ) .and. c - b <= 0.0D+00 - aa = a - bb = b - a0 = abs ( z ) - if ( 0.95D+00 < a0 ) then - eps = 1.0D-08 - end if - pi = 3.141592653589793D+00 - el = 0.5772156649015329D+00 - - if ( l0 .or. l1 ) then - write ( *, '(a)' ) ' ' - write ( *, '(a)' ) 'HYGFZ - Fatal error!' - write ( *, '(a)' ) ' The hypergeometric series is divergent.' - stop - end if - - if ( a0 == 0.0D+00 .or. a == 0.0D+00 .or. b == 0.0D+00 ) then - - zhf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - - else if ( z == 1.0D+00.and. 0.0D+00 < c - a - b ) then - - call gamma ( c, gc ) - call gamma ( c - a - b, gcab ) - call gamma ( c - a, gca ) - call gamma ( c - b, gcb ) - zhf = gc * gcab / ( gca * gcb ) - - else if ( l2 ) then - - g0 = sqrt ( pi ) * 2.0D+00 ** ( - a ) - call gamma ( c, g1 ) - call gamma ( 1.0D+00 + a / 2.0D+00 - b, g2 ) - call gamma ( 0.5D+00 + 0.5D+00 * a, g3 ) - zhf = g0 * g1 / ( g2 * g3 ) - - else if ( l3 .or. l4 ) then - - if ( l3 ) then - nm = int ( abs ( a ) ) - end if - - if ( l4 ) then - nm = int ( abs ( b ) ) - end if - - zhf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - zr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, nm - zr = zr * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & - / ( k * ( c + k - 1.0D+00 ) ) * z - zhf = zhf + zr - end do - - else if ( l5 .or. l6 ) then - - if ( l5 ) then - nm = int ( abs ( c - a ) ) - end if - - if ( l6 ) then - nm = int ( abs ( c - b ) ) - end if - - zhf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - zr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, nm - zr = zr * ( c - a + k - 1.0D+00 ) * ( c - b + k - 1.0D+00 ) & - / ( k * ( c + k - 1.0D+00 ) ) * z - zhf = zhf + zr - end do - zhf = ( 1.0D+00 - z ) ** ( c - a - b ) * zhf - - else if ( a0 <= 1.0D+00 ) then - - if ( x < 0.0D+00 ) then - - z1 = z / ( z - 1.0D+00 ) - if ( a < c .and. b < a .and. 0.0D+00 < b ) then - a = bb - b = aa - end if - zc0 = 1.0D+00 / ( ( 1.0D+00 - z ) ** a ) - zhf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - zr0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - do k = 1, 500 - zr0 = zr0 * ( a + k - 1.0D+00 ) * ( c - b + k - 1.0D+00 ) & - / ( k * ( c + k - 1.0D+00 ) ) * z1 - zhf = zhf + zr0 - if ( abs ( zhf - zw ) < abs ( zhf ) * eps ) then - exit - end if - zw = zhf - end do - - zhf = zc0 * zhf - - else if ( 0.90D+00 <= a0 ) then - - gm = 0.0D+00 - mcab = int ( c - a - b + eps * sign ( 1.0D+00, c - a - b ) ) - - if ( abs ( c - a - b - mcab ) < eps ) then - - m = int ( c - a - b ) - call gamma ( a, ga ) - call gamma ( b, gb ) - call gamma ( c, gc ) - call gamma ( a + m, gam ) - call gamma ( b + m, gbm ) - call psi ( a, pa ) - call psi ( b, pb ) - if ( m /= 0 ) then - gm = 1.0D+00 - end if - do j = 1, abs ( m ) - 1 - gm = gm * j - end do - rm = 1.0D+00 - do j = 1, abs ( m ) - rm = rm * j - end do - zf0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - zr0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - zr1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - sp0 = 0.0D+00 - sp = 0.0D+00 - - if ( 0 <= m ) then - - zc0 = gm * gc / ( gam * gbm ) - zc1 = - gc * ( z - 1.0D+00 ) ** m / ( ga * gb * rm ) - do k = 1, m - 1 - zr0 = zr0 * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & - / ( k * ( k - m ) ) * ( 1.0D+00 - z ) - zf0 = zf0 + zr0 - end do - do k = 1, m - sp0 = sp0 + 1.0D+00 / ( a + k - 1.0D+00 ) & - + 1.0D+00 / ( b + k - 1.0D+00 ) - 1.0D+00 / k - end do - zf1 = pa + pb + sp0 + 2.0D+00 * el + log ( 1.0D+00 - z ) - do k = 1, 500 - sp = sp + ( 1.0D+00 - a ) & - / ( k * ( a + k - 1.0D+00 ) ) + ( 1.0D+00 - b ) & - / ( k * ( b + k - 1.0D+00 ) ) - sm = 0.0D+00 - do j = 1, m - sm = sm + ( 1.0D+00 - a ) / ( ( j + k ) & - * ( a + j + k - 1.0D+00 ) ) & - + 1.0D+00 / ( b + j + k - 1.0D+00 ) - end do - zp = pa + pb + 2.0D+00 * el + sp + sm + log ( 1.0D+00 - z ) - zr1 = zr1 * ( a + m + k - 1.0D+00 ) & - * ( b + m + k - 1.0D+00 ) / ( k * ( m + k ) ) & - * ( 1.0D+00 - z ) - zf1 = zf1 + zr1 * zp - if ( abs ( zf1 - zw ) < abs ( zf1 ) * eps ) then - exit - end if - zw = zf1 - end do - - zhf = zf0 * zc0 + zf1 * zc1 - - else if ( m < 0 ) then - - m = - m - zc0 = gm * gc / ( ga * gb * ( 1.0D+00 - z ) ** m ) - zc1 = - ( - 1.0D+00 ) ** m * gc / ( gam * gbm * rm ) - do k = 1, m - 1 - zr0 = zr0 * ( a - m + k - 1.0D+00 ) & - * ( b - m + k - 1.0D+00 ) / ( k * ( k - m ) ) & - * ( 1.0D+00 - z ) - zf0 = zf0 + zr0 - end do - - do k = 1, m - sp0 = sp0 + 1.0D+00 / k - end do - - zf1 = pa + pb - sp0 + 2.0D+00 * el + log ( 1.0D+00 - z ) - - do k = 1, 500 - sp = sp + ( 1.0D+00 - a ) / ( k * ( a + k - 1.0D+00 ) ) & - + ( 1.0D+00 - b ) / ( k * ( b + k - 1.0D+00 ) ) - sm = 0.0D+00 - do j = 1, m - sm = sm + 1.0D+00 / ( j + k ) - end do - zp = pa + pb + 2.0D+00 * el + sp - sm + log ( 1.0D+00 - z ) - zr1 = zr1 * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & - / ( k * ( m + k ) ) * ( 1.0D+00 - z ) - zf1 = zf1 + zr1 * zp - if ( abs ( zf1 - zw ) < abs ( zf1 ) * eps ) then - exit - end if - zw = zf1 - - end do - - zhf = zf0 * zc0 + zf1 * zc1 - - end if - - else - - call gamma ( a, ga ) - call gamma ( b, gb ) - call gamma ( c, gc ) - call gamma ( c - a, gca ) - call gamma ( c - b, gcb ) - call gamma ( c - a - b, gcab ) - call gamma ( a + b - c, gabc ) - zc0 = gc * gcab / ( gca * gcb ) - zc1 = gc * gabc / ( ga * gb ) * ( 1.0D+00 - z ) ** ( c - a - b ) - zhf = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - zr0 = zc0 - zr1 = zc1 - do k = 1, 500 - zr0 = zr0 * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & - / ( k * ( a + b - c + k ) ) * ( 1.0D+00 - z ) - zr1 = zr1 * ( c - a + k - 1.0D+00 ) & - * ( c - b + k - 1.0D+00 ) / ( k * ( c - a - b + k ) ) & - * ( 1.0D+00 - z ) - zhf = zhf + zr0 + zr1 - if ( abs ( zhf - zw ) < abs ( zhf ) * eps ) then - exit - end if - zw = zhf - end do - - zhf = zhf + zc0 + zc1 - - end if - - else - - z00 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - - if ( c - a < a .and. c - b < b ) then - z00 = ( 1.0D+00 - z ) ** ( c - a - b ) - a = c - a - b = c - b - end if - - zhf = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - zr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) - - do k = 1, 1500 - zr = zr * ( a + k - 1.0D+00 ) * ( b + k - 1.0D+00 ) & - / ( k * ( c + k - 1.0D+00 ) ) * z - zhf = zhf + zr - if ( abs ( zhf - zw ) <= abs ( zhf ) * eps ) then - exit - end if - zw = zhf - end do - - zhf = z00 * zhf - - end if - - else if ( 1.0D+00 < a0 ) then - - mab = int ( a - b + eps * sign ( 1.0D+00, a - b ) ) - - if ( abs ( a - b - mab ) < eps .and. a0 <= 1.1D+00 ) then - b = b + eps - end if - - if ( eps < abs ( a - b - mab ) ) then - - call gamma ( a, ga ) - call gamma ( b, gb ) - call gamma ( c, gc ) - call gamma ( a - b, gab ) - call gamma ( b - a, gba ) - call gamma ( c - a, gca ) - call gamma ( c - b, gcb ) - zc0 = gc * gba / ( gca * gb * ( - z ) ** a ) - zc1 = gc * gab / ( gcb * ga * ( - z ) ** b ) - zr0 = zc0 - zr1 = zc1 - zhf = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - - do k = 1, 500 - zr0 = zr0 * ( a + k - 1.0D+00 ) * ( a - c + k ) & - / ( ( a - b + k ) * k * z ) - zr1 = zr1 * ( b + k - 1.0D+00 ) * ( b - c + k ) & - / ( ( b - a + k ) * k * z ) - zhf = zhf + zr0 + zr1 - if ( abs ( ( zhf - zw ) / zhf ) <= eps ) then - exit - end if - zw = zhf - end do - - zhf = zhf + zc0 + zc1 - - else - - if ( a - b < 0.0D+00 ) then - a = bb - b = aa - end if - - ca = c - a - cb = c - b - nca = int ( ca + eps * sign ( 1.0D+00, ca ) ) - ncb = int ( cb + eps * sign ( 1.0D+00, cb ) ) - - if ( abs ( ca - nca ) < eps .or. abs ( cb - ncb ) < eps ) then - c = c + eps - end if - - call gamma ( a, ga ) - call gamma ( c, gc ) - call gamma ( c - b, gcb ) - call psi ( a, pa ) - call psi ( c - a, pca ) - call psi ( a - c, pac ) - mab = int ( a - b + eps ) - zc0 = gc / ( ga * ( - z ) ** b ) - call gamma ( a - b, gm ) - zf0 = gm / gcb * zc0 - zr = zc0 - do k = 1, mab - 1 - zr = zr * ( b + k - 1.0D+00 ) / ( k * z ) - t0 = a - b - k - call gamma ( t0, g0 ) - call gamma ( c - b - k, gcbk ) - zf0 = zf0 + zr * g0 / gcbk - end do - - if ( mab == 0 ) then - zf0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) - end if - - zc1 = gc / ( ga * gcb * ( - z ) ** a ) - sp = -2.0D+00 * el - pa - pca - do j = 1, mab - sp = sp + 1.0D+00 / j - end do - zp0 = sp + log ( - z ) - sq = 1.0D+00 - do j = 1, mab - sq = sq * ( b + j - 1.0D+00 ) * ( b - c + j ) / j - end do - zf1 = ( sq * zp0 ) * zc1 - zr = zc1 - rk1 = 1.0D+00 - sj1 = 0.0D+00 - - do k = 1, 10000 - zr = zr / z - rk1 = rk1 * ( b + k - 1.0D+00 ) * ( b - c + k ) / ( k * k ) - rk2 = rk1 - do j = k + 1, k + mab - rk2 = rk2 * ( b + j - 1.0D+00 ) * ( b - c + j ) / j - end do - sj1 = sj1 + ( a - 1.0D+00 ) / ( k * ( a + k - 1.0D+00 ) ) & - + ( a - c - 1.0D+00 ) / ( k * ( a - c + k - 1.0D+00 ) ) - sj2 = sj1 - do j = k + 1, k + mab - sj2 = sj2 + 1.0D+00 / j - end do - zp = -2.0D+00 * el - pa - pac + sj2 - 1.0D+00 / ( k + a - c ) & - - pi / tan ( pi * ( k + a - c ) ) + log ( - z ) - zf1 = zf1 + rk2 * zr * zp - ws = abs ( zf1 ) - if ( abs ( ( ws - w0 ) / ws ) < eps ) then - exit - end if - w0 = ws - end do - - zhf = zf0 + zf1 - - end if - - end if - - a = aa - b = bb - if ( 150 < k ) then - write ( *, '(a)' ) ' ' - write ( *, '(a)' ) 'HYGFZ - Warning!' - write ( *, '(a)' ) ' The solution returned may have low accuracy.' - end if - - return -end -subroutine ik01a ( x, bi0, di0, bi1, di1, bk0, dk0, bk1, dk1 ) - -!*****************************************************************************80 -! -!! IK01A compute Bessel function I0(x), I1(x), K0(x), and K1(x). -! -! Discussion: -! -! This procedure computes modified Bessel functions I0(x), I1(x), -! K0(x) and K1(x), and their derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 16 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) BI0, DI0, BI1, DI1, BK0, DK0, BK1, DK1, the -! values of I0(x), I0'(x), I1(x), I1'(x), K0(x), K0'(x), K1(x), K1'(x). -! - implicit none - - real ( kind = 8 ), save, dimension ( 12 ) :: a = (/ & - 0.125D+00, 7.03125D-02, & - 7.32421875D-02, 1.1215209960938D-01, & - 2.2710800170898D-01, 5.7250142097473D-01, & - 1.7277275025845D+00, 6.0740420012735D+00, & - 2.4380529699556D+01, 1.1001714026925D+02, & - 5.5133589612202D+02, 3.0380905109224D+03 /) - real ( kind = 8 ), save, dimension ( 8 ) :: a1 = (/ & - 0.125D+00, 0.2109375D+00, & - 1.0986328125D+00, 1.1775970458984D+01, & - 2.1461706161499D+02, 5.9511522710323D+03, & - 2.3347645606175D+05, 1.2312234987631D+07 /) - real ( kind = 8 ), save, dimension ( 12 ) :: b = (/ & - -0.375D+00, -1.171875D-01, & - -1.025390625D-01, -1.4419555664063D-01, & - -2.7757644653320D-01, -6.7659258842468D-01, & - -1.9935317337513D+00, -6.8839142681099D+00, & - -2.7248827311269D+01, -1.2159789187654D+02, & - -6.0384407670507D+02, -3.3022722944809D+03 /) - real ( kind = 8 ) bi0 - real ( kind = 8 ) bi1 - real ( kind = 8 ) bk0 - real ( kind = 8 ) bk1 - real ( kind = 8 ) ca - real ( kind = 8 ) cb - real ( kind = 8 ) ct - real ( kind = 8 ) di0 - real ( kind = 8 ) di1 - real ( kind = 8 ) dk0 - real ( kind = 8 ) dk1 - real ( kind = 8 ) el - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) w0 - real ( kind = 8 ) ww - real ( kind = 8 ) x - real ( kind = 8 ) x2 - real ( kind = 8 ) xr - real ( kind = 8 ) xr2 - - pi = 3.141592653589793D+00 - el = 0.5772156649015329D+00 - x2 = x * x - - if ( x == 0.0D+00 ) then - - bi0 = 1.0D+00 - bi1 = 0.0D+00 - bk0 = 1.0D+300 - bk1 = 1.0D+300 - di0 = 0.0D+00 - di1 = 0.5D+00 - dk0 = -1.0D+300 - dk1 = -1.0D+300 - return - - else if ( x <= 18.0D+00 ) then - - bi0 = 1.0D+00 - r = 1.0D+00 - do k = 1, 50 - r = 0.25D+00 * r * x2 / ( k * k ) - bi0 = bi0 + r - if ( abs ( r / bi0 ) < 1.0D-15 ) then - exit - end if - end do - - bi1 = 1.0D+00 - r = 1.0D+00 - do k = 1, 50 - r = 0.25D+00 * r * x2 / ( k * ( k + 1 ) ) - bi1 = bi1 + r - if ( abs ( r / bi1 ) < 1.0D-15 ) then - exit - end if - end do - - bi1 = 0.5D+00 * x * bi1 - - else - - if ( x < 35.0D+00 ) then - k0 = 12 - else if ( x < 50.0D+00 ) then - k0 = 9 - else - k0 = 7 - end if - - ca = exp ( x ) / sqrt ( 2.0D+00 * pi * x ) - bi0 = 1.0D+00 - xr = 1.0D+00 / x - do k = 1, k0 - bi0 = bi0 + a(k) * xr ** k - end do - bi0 = ca * bi0 - bi1 = 1.0D+00 - do k = 1, k0 - bi1 = bi1 + b(k) * xr ** k - end do - bi1 = ca * bi1 - - end if - - if ( x <= 9.0D+00 ) then - - ct = - ( log ( x / 2.0D+00 ) + el ) - bk0 = 0.0D+00 - w0 = 0.0D+00 - r = 1.0D+00 - do k = 1, 50 - w0 = w0 + 1.0D+00 / k - r = 0.25D+00 * r / ( k * k ) * x2 - bk0 = bk0 + r * ( w0 + ct ) - if ( abs ( ( bk0 - ww ) / bk0 ) < 1.0D-15 ) then - exit - end if - ww = bk0 - end do - - bk0 = bk0 + ct - - else - - cb = 0.5D+00 / x - xr2 = 1.0D+00 / x2 - bk0 = 1.0D+00 - do k = 1, 8 - bk0 = bk0 + a1(k) * xr2 ** k - end do - bk0 = cb * bk0 / bi0 - - end if - - bk1 = ( 1.0D+00 / x - bi1 * bk0 ) / bi0 - di0 = bi1 - di1 = bi0 - bi1 / x - dk0 = - bk1 - dk1 = - bk0 - bk1 / x - - return -end -subroutine ik01b ( x, bi0, di0, bi1, di1, bk0, dk0, bk1, dk1 ) - -!*****************************************************************************80 -! -!! IK01B: Bessel functions I0(x), I1(x), K0(x), and K1(x) and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 17 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) BI0, DI0, BI1, DI1, BK0, DK0, BK1, DK1, the -! values of I0(x), I0'(x), I1(x), I1'(x), K0(x), K0'(x), K1(x), K1'(x). -! - implicit none - - real ( kind = 8 ) bi0 - real ( kind = 8 ) bi1 - real ( kind = 8 ) bk0 - real ( kind = 8 ) bk1 - real ( kind = 8 ) di0 - real ( kind = 8 ) di1 - real ( kind = 8 ) dk0 - real ( kind = 8 ) dk1 - real ( kind = 8 ) t - real ( kind = 8 ) t2 - real ( kind = 8 ) x - - if ( x == 0.0D+00 ) then - - bi0 = 1.0D+00 - bi1 = 0.0D+00 - bk0 = 1.0D+300 - bk1 = 1.0D+300 - di0 = 0.0D+00 - di1 = 0.5D+00 - dk0 = -1.0D+300 - dk1 = -1.0D+300 - return - - else if ( x <= 3.75D+00 ) then - - t = x / 3.75D+00 - t2 = t * t - - bi0 = ((((( & - 0.0045813D+00 * t2 & - + 0.0360768D+00 ) * t2 & - + 0.2659732D+00 ) * t2 & - + 1.2067492D+00 ) * t2 & - + 3.0899424D+00 ) * t2 & - + 3.5156229D+00 ) * t2 & - + 1.0D+00 - - bi1 = x * (((((( & - 0.00032411D+00 * t2 & - + 0.00301532D+00 ) * t2 & - + 0.02658733D+00 ) * t2 & - + 0.15084934D+00 ) * t2 & - + 0.51498869D+00 ) * t2 & - + 0.87890594D+00 ) * t2 & - + 0.5D+00 ) - - else - - t = 3.75D+00 / x - - bi0 = (((((((( & - 0.00392377D+00 * t & - - 0.01647633D+00 ) * t & - + 0.02635537D+00 ) * t & - - 0.02057706D+00 ) * t & - + 0.916281D-02 ) * t & - - 0.157565D-02 ) * t & - + 0.225319D-02 ) * t & - + 0.01328592D+00 ) * t & - + 0.39894228D+00 ) * exp ( x ) / sqrt ( x ) - - bi1 = (((((((( & - - 0.420059D-02 * t & - + 0.01787654D+00 ) * t & - - 0.02895312D+00 ) * t & - + 0.02282967D+00 ) * t & - - 0.01031555D+00 ) * t & - + 0.163801D-02 ) * t & - - 0.00362018D+00 ) * t & - - 0.03988024D+00 ) * t & - + 0.39894228D+00 ) * exp ( x ) / sqrt ( x ) - - end if - - if ( x <= 2.0D+00 ) then - - t = x / 2.0D+00 - t2 = t * t - - bk0 = ((((( & - 0.0000074D+00 * t2 & - + 0.0001075D+00 ) * t2 & - + 0.00262698D+00 ) * t2 & - + 0.0348859D+00 ) * t2 & - + 0.23069756D+00 ) * t2 & - + 0.4227842D+00 ) * t2 & - - 0.57721566D+00 - bi0 * log ( t ) - - bk1 = (((((( & - - 0.00004686D+00 * t2 & - - 0.00110404D+00 ) * t2 & - - 0.01919402D+00 ) * t2 & - - 0.18156897D+00 ) * t2 & - - 0.67278579D+00 ) * t2 & - + 0.15443144D+00 ) * t2 & - + 1.0D+00 ) / x + bi1 * log ( t ) - - else - - t = 2.0D+00 / x - t2 = t * t - - bk0 = (((((( & - 0.00053208D+00 * t & - - 0.0025154D+00 ) * t & - + 0.00587872D+00 ) * t & - - 0.01062446D+00 ) * t & - + 0.02189568D+00 ) * t & - - 0.07832358D+00 ) * t & - + 1.25331414D+00 ) * exp ( - x ) / sqrt ( x ) - - bk1 = (((((( & - - 0.00068245D+00 * t & - + 0.00325614D+00 ) * t & - - 0.00780353D+00 ) * t & - + 0.01504268D+00 ) * t & - - 0.0365562D+00 ) * t & - + 0.23498619D+00 ) * t & - + 1.25331414D+00 ) * exp ( - x ) / sqrt ( x ) - - end if - - di0 = bi1 - di1 = bi0 - bi1 / x - dk0 = -bk1 - dk1 = -bk0 - bk1 / x - - return -end -subroutine ikna ( n, x, nm, bi, di, bk, dk ) - -!*****************************************************************************80 -! -!! IKNA compute Bessel function In(x) and Kn(x), and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 16 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of In(x) and Kn(x). -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, real ( kind = 8 ) BI(0:N), DI(0:N), BK(0:N), DK(0:N), -! the values of In(x), In'(x), Kn(x), Kn'(x). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) bi(0:n) - real ( kind = 8 ) bi0 - real ( kind = 8 ) bi1 - real ( kind = 8 ) bk(0:n) - real ( kind = 8 ) bk0 - real ( kind = 8 ) bk1 - real ( kind = 8 ) di(0:n) - real ( kind = 8 ) di0 - real ( kind = 8 ) di1 - real ( kind = 8 ) dk(0:n) - real ( kind = 8 ) dk0 - real ( kind = 8 ) dk1 - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) g - real ( kind = 8 ) g0 - real ( kind = 8 ) g1 - real ( kind = 8 ) h - real ( kind = 8 ) h0 - real ( kind = 8 ) h1 - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - real ( kind = 8 ) s0 - real ( kind = 8 ) x - - nm = n - - if ( x <= 1.0D-100 ) then - do k = 0, n - bi(k) = 0.0D+00 - di(k) = 0.0D+00 - bk(k) = 1.0D+300 - dk(k) = -1.0D+300 - end do - bi(0) = 1.0D+00 - di(1) = 0.5D+00 - return - end if - - call ik01a ( x, bi0, di0, bi1, di1, bk0, dk0, bk1, dk1 ) - bi(0) = bi0 - bi(1) = bi1 - bk(0) = bk0 - bk(1) = bk1 - di(0) = di0 - di(1) = di1 - dk(0) = dk0 - dk(1) = dk1 - - if ( n <= 1 ) then - return - end if - - if ( 40.0D+00 < x .and. n < int ( 0.25D+00 * x ) ) then - - h0 = bi0 - h1 = bi1 - do k = 2, n - h = -2.0D+00 * ( k - 1.0D+00 ) / x * h1 + h0 - bi(k) = h - h0 = h1 - h1 = h - end do - - else - - m = msta1 ( x, 200 ) - - if ( m < n ) then - nm = m - else - m = msta2 ( x, n, 15 ) - end if - - f0 = 0.0D+00 - f1 = 1.0D-100 - do k = m, 0, -1 - f = 2.0D+00 * ( k + 1.0D+00 ) * f1 / x + f0 - if ( k <= nm ) then - bi(k) = f - end if - f0 = f1 - f1 = f - end do - s0 = bi0 / f - do k = 0, nm - bi(k) = s0 * bi(k) - end do - end if - - g0 = bk0 - g1 = bk1 - do k = 2, nm - g = 2.0D+00 * ( k - 1.0D+00 ) / x * g1 + g0 - bk(k) = g - g0 = g1 - g1 = g - end do - - do k = 2, nm - di(k) = bi(k-1) - k / x * bi(k) - dk(k) = - bk(k-1) - k / x * bk(k) - end do - - return -end -subroutine iknb ( n, x, nm, bi, di, bk, dk ) - -!*****************************************************************************80 -! -!! IKNB compute Bessel function In(x) and Kn(x). -! -! Discussion: -! -! Compute modified Bessel functions In(x) and Kn(x), -! and their derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 17 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of In(x) and Kn(x). -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, real ( kind = 8 ) BI(0:N), DI(0:N), BK(0:N), DK(0:N), -! the values of In(x), In'(x), Kn(x), Kn'(x). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) a0 - real ( kind = 8 ) bi(0:n) - real ( kind = 8 ) bk(0:n) - real ( kind = 8 ) bkl - real ( kind = 8 ) bs - real ( kind = 8 ) di(0:n) - real ( kind = 8 ) dk(0:n) - real ( kind = 8 ) el - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) g - real ( kind = 8 ) g0 - real ( kind = 8 ) g1 - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - integer ( kind = 4 ) l - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) s0 - real ( kind = 8 ) sk0 - real ( kind = 8 ) vt - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - el = 0.5772156649015329d0 - nm = n - - if ( x <= 1.0D-100 ) then - do k = 0, n - bi(k) = 0.0D+00 - di(k) = 0.0D+00 - bk(k) = 1.0D+300 - dk(k) = -1.0D+300 - end do - bi(0) = 1.0D+00 - di(1) = 0.5D+00 - return - end if - - if ( n == 0 ) then - nm = 1 - end if - - m = msta1 ( x, 200 ) - if ( m < nm ) then - nm = m - else - m = msta2 ( x, nm, 15 ) - end if - - bs = 0.0D+00 - sk0 = 0.0D+00 - f0 = 0.0D+00 - f1 = 1.0D-100 - do k = m, 0, -1 - f = 2.0D+00 * ( k + 1.0D+00 ) / x * f1 + f0 - if ( k <= nm ) then - bi(k) = f - end if - if ( k /= 0 .and. k == 2 * int ( k / 2 ) ) then - sk0 = sk0 + 4.0D+00 * f / k - end if - bs = bs + 2.0D+00 * f - f0 = f1 - f1 = f - end do - - s0 = exp ( x ) / ( bs - f ) - do k = 0, nm - bi(k) = s0 * bi(k) - end do - - if ( x <= 8.0D+00 ) then - bk(0) = - ( log ( 0.5D+00 * x ) + el ) * bi(0) + s0 * sk0 - bk(1) = ( 1.0D+00 / x - bi(1) * bk(0) ) / bi(0) - else - a0 = sqrt ( pi / ( 2.0D+00 * x ) ) * exp ( - x ) - - if ( x < 25.0D+00 ) then - k0 = 16 - else if ( x < 80.0D+00 ) then - k0 = 10 - else if ( x < 200.0D+00 ) then - k0 = 8 - else - k0 = 6 - end if - - do l = 0, 1 - bkl = 1.0D+00 - vt = 4.0D+00 * l - r = 1.0D+00 - do k = 1, k0 - r = 0.125D+00 * r * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * x ) - bkl = bkl + r - end do - bk(l) = a0 * bkl - end do - end if - - g0 = bk(0) - g1 = bk(1) - do k = 2, nm - g = 2.0D+00 * ( k - 1.0D+00 ) / x * g1 + g0 - bk(k) = g - g0 = g1 - g1 = g - end do - - di(0) = bi(1) - dk(0) = -bk(1) - do k = 1, nm - di(k) = bi(k-1) - k / x * bi(k) - dk(k) = -bk(k-1) - k / x * bk(k) - end do - - return -end -subroutine ikv ( v, x, vm, bi, di, bk, dk ) - -!*****************************************************************************80 -! -!! IKV compute modified Bessel function Iv(x) and Kv(x) and their derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 17 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order of Iv(x) and Kv(x). -! V = N + V0. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) VM, the highest order computed. -! -! Output, real ( kind = 8 ) BI(0:N), DI(0:N), BK(0:N), DK(0:N), the -! values of In+v0(x), In+v0'(x), Kn+v0(x), Kn+v0'(x). -! - implicit none - - real ( kind = 8 ) a1 - real ( kind = 8 ) a2 - real ( kind = 8 ) bi(0:*) - real ( kind = 8 ) bi0 - real ( kind = 8 ) bk(0:*) - real ( kind = 8 ) bk0 - real ( kind = 8 ) bk1 - real ( kind = 8 ) bk2 - real ( kind = 8 ) ca - real ( kind = 8 ) cb - real ( kind = 8 ) cs - real ( kind = 8 ) ct - real ( kind = 8 ) di(0:*) - real ( kind = 8 ) dk(0:*) - real ( kind = 8 ) f - real ( kind = 8 ) f1 - real ( kind = 8 ) f2 - real ( kind = 8 ) gan - real ( kind = 8 ) gap - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) n - real ( kind = 8 ) pi - real ( kind = 8 ) piv - real ( kind = 8 ) r - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) sum - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) v0n - real ( kind = 8 ) v0p - real ( kind = 8 ) vm - real ( kind = 8 ) vt - real ( kind = 8 ) w0 - real ( kind = 8 ) wa - real ( kind = 8 ) ww - real ( kind = 8 ) x - real ( kind = 8 ) x2 - - pi = 3.141592653589793D+00 - x2 = x * x - n = int ( v ) - v0 = v - n - if ( n == 0 ) then - n = 1 - end if - - if ( x < 1.0D-100 ) then - - do k = 0, n - bi(k) = 0.0D+00 - di(k) = 0.0D+00 - bk(k) = -1.0D+300 - dk(k) = 1.0D+300 - end do - - if ( v == 0.0D+00 ) then - bi(0) = 1.0D+00 - di(1) = 0.5D+00 - end if - - vm = v - return - - end if - - piv = pi * v0 - vt = 4.0D+00 * v0 * v0 - - if ( v0 == 0.0D+00 ) then - a1 = 1.0D+00 - else - v0p = 1.0D+00 + v0 - call gamma ( v0p, gap ) - a1 = ( 0.5D+00 * x ) ** v0 / gap - end if - - if ( x < 35.0D+00 ) then - k0 = 14 - else if ( x < 50.0D+00 ) then - k0 = 10 - else - k0 = 8 - end if - - if ( x <= 18.0D+00 ) then - - bi0 = 1.0D+00 - r = 1.0D+00 - do k = 1, 30 - r = 0.25D+00 * r * x2 / ( k * ( k + v0 ) ) - bi0 = bi0 + r - if ( abs ( r / bi0 ) < 1.0D-15 ) then - exit - end if - end do - - bi0 = bi0 * a1 - - else - - ca = exp ( x ) / sqrt ( 2.0D+00 * pi * x ) - sum = 1.0D+00 - r = 1.0D+00 - do k = 1, k0 - r = -0.125D+00 * r * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * x ) - sum = sum + r - end do - bi0 = ca * sum - - end if - - m = msta1 ( x, 200 ) - - if ( m < n ) then - n = m - else - m = msta2 ( x, n, 15 ) - end if - - f2 = 0.0D+00 - f1 = 1.0D-100 - do k = m, 0, -1 - f = 2.0D+00 * ( v0 + k + 1.0D+00 ) / x * f1 + f2 - if ( k <= n ) then - bi(k) = f - end if - f2 = f1 - f1 = f - end do - - cs = bi0 / f - do k = 0, n - bi(k) = cs * bi(k) - end do - - di(0) = v0 / x * bi(0) + bi(1) - do k = 1, n - di(k) = - ( k + v0 ) / x * bi(k) + bi(k-1) - end do - - if ( x <= 9.0D+00 ) then - - if ( v0 == 0.0D+00 ) then - - ct = - log ( 0.5D+00 * x ) - 0.5772156649015329D+00 - cs = 0.0D+00 - w0 = 0.0D+00 - r = 1.0D+00 - do k = 1, 50 - w0 = w0 + 1.0D+00 / k - r = 0.25D+00 * r / ( k * k ) * x2 - cs = cs + r * ( w0 + ct ) - wa = abs ( cs ) - if ( abs ( ( wa - ww ) / wa ) < 1.0D-15 ) then - exit - end if - ww = wa - end do - - bk0 = ct + cs - - else - - v0n = 1.0D+00 - v0 - call gamma ( v0n, gan ) - a2 = 1.0D+00 / ( gan * ( 0.5D+00 * x ) ** v0 ) - a1 = ( 0.5D+00 * x ) ** v0 / gap - sum = a2 - a1 - r1 = 1.0D+00 - r2 = 1.0D+00 - do k = 1, 120 - r1 = 0.25D+00 * r1 * x2 / ( k * ( k - v0 ) ) - r2 = 0.25D+00 * r2 * x2 / ( k * ( k + v0 ) ) - sum = sum + a2 * r1 - a1 * r2 - wa = abs ( sum ) - if ( abs ( ( wa - ww ) / wa ) < 1.0D-15 ) then - exit - end if - ww = wa - end do - - bk0 = 0.5D+00 * pi * sum / sin ( piv ) - - end if - - else - - cb = exp ( - x ) * sqrt ( 0.5D+00 * pi / x ) - sum = 1.0D+00 - r = 1.0D+00 - do k = 1, k0 - r = 0.125D+00 * r * ( vt - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * x ) - sum = sum + r - end do - bk0 = cb * sum - - end if - - bk1 = ( 1.0D+00 / x - bi(1) * bk0 ) / bi(0) - bk(0) = bk0 - bk(1) = bk1 - do k = 2, n - bk2 = 2.0D+00 * ( v0 + k - 1.0D+00 ) / x * bk1 + bk0 - bk(k) = bk2 - bk0 = bk1 - bk1 = bk2 - end do - - dk(0) = v0 / x * bk(0) - bk(1) - do k = 1, n - dk(k) = - ( k + v0 ) / x * bk(k) - bk(k-1) - end do - - vm = n + v0 - - return -end -subroutine incob ( a, b, x, bix ) - -!*****************************************************************************80 -! -!! INCOB computes the incomplete beta function Ix(a,b). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 22 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) A, B, parameters. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) BIX, the function value. -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) b - real ( kind = 8 ) bix - real ( kind = 8 ) bt - real ( kind = 8 ) dk(51) - real ( kind = 8 ) fk(51) - integer ( kind = 4 ) k - real ( kind = 8 ) s0 - real ( kind = 8 ) t1 - real ( kind = 8 ) t2 - real ( kind = 8 ) ta - real ( kind = 8 ) tb - real ( kind = 8 ) x - - s0 = ( a + 1.0D+00 ) / ( a + b + 2.0D+00 ) - call beta ( a, b, bt ) - - if ( x <= s0 ) then - - do k = 1, 20 - dk(2*k) = k * ( b - k ) * x / & - ( a + 2.0D+00 * k - 1.0D+00 ) / ( a + 2.0D+00 * k ) - end do - - do k = 0, 20 - dk(2*k+1) = - ( a + k ) * ( a + b + k ) * x & - / ( a + 2.0D+00 * k ) / ( a + 2.0D+00 * k + 1.0D+00 ) - end do - - t1 = 0.0D+00 - do k = 20, 1, -1 - t1 = dk(k) / ( 1.0D+00 + t1 ) - end do - ta = 1.0D+00 / ( 1.0D+00 + t1 ) - bix = x ** a * ( 1.0D+00 - x ) ** b / ( a * bt ) * ta - - else - - do k = 1, 20 - fk(2*k) = k * ( a - k ) * ( 1.0D+00 - x ) & - / ( b + 2.0D+00 * k - 1.0D+00 ) / ( b + 2.0D+00 * k ) - end do - - do k = 0,20 - fk(2*k+1) = - ( b + k ) * ( a + b + k ) * ( 1.0D+00 - x ) & - / ( b + 2.0D+00 * k ) / ( b + 2.0D+00 * k + 1.0D+00 ) - end do - - t2 = 0.0D+00 - do k = 20, 1, -1 - t2 = fk(k) / ( 1.0D+00 + t2 ) - end do - tb = 1.0D+00 / ( 1.0D+00 + t2 ) - bix = 1.0D+00 - x ** a * ( 1.0D+00 - x ) ** b / ( b * bt ) * tb - - end if - - return -end -subroutine incog ( a, x, gin, gim, gip ) - -!*****************************************************************************80 -! -!! INCOG computes the incomplete gamma function r(a,x), ,(a,x), P(a,x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 22 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) A, the parameter. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) GIN, GIM, GIP, the values of -! r(a,x), â(a,x), P(a,x). -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) ga - real ( kind = 8 ) gim - real ( kind = 8 ) gin - real ( kind = 8 ) gip - integer ( kind = 4 ) k - real ( kind = 8 ) r - real ( kind = 8 ) s - real ( kind = 8 ) t0 - real ( kind = 8 ) x - real ( kind = 8 ) xam - - xam = - x + a * log ( x ) - - if ( 700.0D+00 < xam .or. 170.0D+00 < a ) then - write ( *, '(a)' ) ' ' - write ( *, '(a)' ) 'INCOG - Fatal error!' - write ( *, '(a)' ) ' A and/or X is too large!' - stop - end if - - if ( x == 0.0D+00 ) then - - gin = 0.0D+00 - call gamma ( a, ga ) - gim = ga - gip = 0.0D+00 - - else if ( x <= 1.0D+00 + a ) then - - s = 1.0D+00 / a - r = s - do k = 1, 60 - r = r * x / ( a + k ) - s = s + r - if ( abs ( r / s ) < 1.0D-15 ) then - exit - end if - end do - - gin = exp ( xam ) * s - call gamma ( a, ga ) - gip = gin / ga - gim = ga - gin - - else if ( 1.0D+00 + a < x ) then - - t0 = 0.0D+00 - do k = 60, 1, -1 - t0 = ( k - a ) / ( 1.0D+00 + k / ( x + t0 ) ) - end do - gim = exp ( xam ) / ( x + t0 ) - call gamma ( a, ga ) - gin = ga - gim - gip = 1.0D+00 - gim / ga - - end if - - return -end -subroutine itairy ( x, apt, bpt, ant, bnt ) - -!****************************************************************************80 -! -!! ITAIRY computes the integrals of Airy functions. -! -! Discussion: -! -! Compute the integrals of Airy functions with respect to t, -! from 0 and x. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 19 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the upper limit of the integral. -! -! Output, real ( kind = 8 ) APT, BPT, ANT, BNT, the integrals, from 0 to x, -! of Ai(t), Bi(t), Ai(-t), and Bi(-t). -! - implicit none - - real ( kind = 8 ), save, dimension ( 16 ) :: a = (/ & - 0.569444444444444D+00, 0.891300154320988D+00, & - 0.226624344493027D+01, 0.798950124766861D+01, & - 0.360688546785343D+02, 0.198670292131169D+03, & - 0.129223456582211D+04, 0.969483869669600D+04, & - 0.824184704952483D+05, 0.783031092490225D+06, & - 0.822210493622814D+07, 0.945557399360556D+08, & - 0.118195595640730D+10, 0.159564653040121D+11, & - 0.231369166433050D+12, 0.358622522796969D+13 /) - real ( kind = 8 ) ant - real ( kind = 8 ) apt - real ( kind = 8 ) bnt - real ( kind = 8 ) bpt - real ( kind = 8 ) c1 - real ( kind = 8 ) c2 - real ( kind = 8 ) eps - real ( kind = 8 ) fx - real ( kind = 8 ) gx - integer ( kind = 4 ) k - integer ( kind = 4 ) l - real ( kind = 8 ) pi - real ( kind = 8 ) q0 - real ( kind = 8 ) q1 - real ( kind = 8 ) q2 - real ( kind = 8 ) r - real ( kind = 8 ) sr3 - real ( kind = 8 ) su1 - real ( kind = 8 ) su2 - real ( kind = 8 ) su3 - real ( kind = 8 ) su4 - real ( kind = 8 ) su5 - real ( kind = 8 ) su6 - real ( kind = 8 ) x - real ( kind = 8 ) xe - real ( kind = 8 ) xp6 - real ( kind = 8 ) xr1 - real ( kind = 8 ) xr2 - - eps = 1.0D-15 - pi = 3.141592653589793D+00 - c1 = 0.355028053887817D+00 - c2 = 0.258819403792807D+00 - sr3 = 1.732050807568877D+00 - - if ( x == 0.0D+00 ) then - - apt = 0.0D+00 - bpt = 0.0D+00 - ant = 0.0D+00 - bnt = 0.0D+00 - - else - - if ( abs ( x ) <= 9.25D+00 ) then - - do l = 0, 1 - - x = ( -1.0D+00 ) ** l * x - fx = x - r = x - - do k = 1, 40 - r = r * ( 3.0D+00 * k - 2.0D+00 ) & - / ( 3.0D+00 * k + 1.0D+00 ) * x / ( 3.0D+00 * k ) & - * x / ( 3.0D+00 * k - 1.0D+00 ) * x - fx = fx + r - if ( abs ( r ) < abs ( fx ) * eps ) then - exit - end if - end do - - gx = 0.5D+00 * x * x - r = gx - - do k = 1, 40 - r = r * ( 3.0D+00 * k - 1.0D+00 ) & - / ( 3.0D+00 * k + 2.0D+00 ) * x / ( 3.0D+00 * k ) * x & - / ( 3.0D+00 * k + 1.0D+00 ) * x - gx = gx + r - if ( abs ( r ) < abs ( gx ) * eps ) then - exit - end if - end do - - ant = c1 * fx - c2 * gx - bnt = sr3 * ( c1 * fx + c2 * gx ) - - if ( l == 0 ) then - apt = ant - bpt = bnt - else - ant = -ant - bnt = -bnt - x = -x - end if - - end do - - else - - q2 = 1.414213562373095D+00 - q0 = 0.3333333333333333D+00 - q1 = 0.6666666666666667D+00 - xe = x * sqrt ( x ) / 1.5D+00 - xp6 = 1.0D+00 / sqrt ( 6.0D+00 * pi * xe ) - su1 = 1.0D+00 - r = 1.0D+00 - xr1 = 1.0D+00 / xe - do k = 1, 16 - r = - r * xr1 - su1 = su1 + a(k) * r - end do - su2 = 1.0D+00 - r = 1.0D+00 - do k = 1, 16 - r = r * xr1 - su2 = su2 + a(k) * r - end do - - apt = q0 - exp ( - xe ) * xp6 * su1 - bpt = 2.0D+00 * exp ( xe ) * xp6 * su2 - su3 = 1.0D+00 - r = 1.0D+00 - xr2 = 1.0D+00 / ( xe * xe ) - do k = 1, 8 - r = - r * xr2 - su3 = su3 + a(2*k) * r - end do - su4 = a(1) * xr1 - r = xr1 - do k = 1, 7 - r = -r * xr2 - su4 = su4 + a(2*k+1) * r - end do - su5 = su3 + su4 - su6 = su3 - su4 - ant = q1 - q2 * xp6 * ( su5 * cos ( xe ) - su6 * sin ( xe ) ) - bnt = q2 * xp6 * ( su5 * sin ( xe ) + su6 * cos ( xe ) ) - - end if - - end if - - return -end -subroutine itika ( x, ti, tk ) - -!*****************************************************************************80 -! -!! ITIKA computes the integral of the modified Bessel functions I0(t) and K0(t). -! -! Discussion: -! -! This procedure integrates modified Bessel functions I0(t) and -! K0(t) with respect to t from 0 to x. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 18 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the upper limit of the integral. -! -! Output, real ( kind = 8 ) TI, TK, the integrals of I0(t) and K0(t) -! from 0 to X. -! - implicit none - - real ( kind = 8 ), save, dimension ( 10 ) :: a = (/ & - 0.625D+00, 1.0078125D+00, & - 2.5927734375D+00, 9.1868591308594D+00, & - 4.1567974090576D+01, 2.2919635891914D+02, & - 1.491504060477D+03, 1.1192354495579D+04, & - 9.515939374212D+04, 9.0412425769041D+05 /) - real ( kind = 8 ) b1 - real ( kind = 8 ) b2 - real ( kind = 8 ) e0 - real ( kind = 8 ) el - integer ( kind = 4 ) k - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) rc1 - real ( kind = 8 ) rc2 - real ( kind = 8 ) rs - real ( kind = 8 ) ti - real ( kind = 8 ) tk - real ( kind = 8 ) tw - real ( kind = 8 ) x - real ( kind = 8 ) x2 - - pi = 3.141592653589793D+00 - el = 0.5772156649015329D+00 - - if ( x == 0.0D+00 ) then - - ti = 0.0D+00 - tk = 0.0D+00 - return - - else if ( x < 20.0D+00 ) then - - x2 = x * x - ti = 1.0D+00 - r = 1.0D+00 - do k = 1, 50 - r = 0.25D+00 * r * ( 2 * k - 1.0D+00 ) / ( 2 * k + 1.0D+00 ) & - / ( k * k ) * x2 - ti = ti + r - if ( abs ( r / ti ) < 1.0D-12 ) then - exit - end if - end do - - ti = ti * x - - else - - ti = 1.0D+00 - r = 1.0D+00 - do k = 1, 10 - r = r / x - ti = ti + a(k) * r - end do - rc1 = 1.0D+00 / sqrt ( 2.0D+00 * pi * x ) - ti = rc1 * exp ( x ) * ti - - end if - - if ( x < 12.0D+00 ) then - - e0 = el + log ( x / 2.0D+00 ) - b1 = 1.0D+00 - e0 - b2 = 0.0D+00 - rs = 0.0D+00 - r = 1.0D+00 - do k = 1, 50 - r = 0.25D+00 * r * ( 2 * k - 1.0D+00 ) & - / ( 2 * k + 1.0D+00 ) / ( k * k ) * x2 - b1 = b1 + r * ( 1.0D+00 / ( 2 * k + 1 ) - e0 ) - rs = rs + 1.0D+00 / k - b2 = b2 + r * rs - tk = b1 + b2 - if ( abs ( ( tk - tw ) / tk ) < 1.0D-12 ) then - exit - end if - tw = tk - end do - - tk = tk * x - - else - - tk = 1.0D+00 - r = 1.0D+00 - do k = 1, 10 - r = -r / x - tk = tk + a(k) * r - end do - rc2 = sqrt ( pi / ( 2.0D+00 * x ) ) - tk = pi / 2.0D+00 - rc2 * tk * exp ( - x ) - - end if - - return -end -subroutine itikb ( x, ti, tk ) - -!*****************************************************************************80 -! -!! ITIKB computes the integral of the Bessel functions I0(t) and K0(t). -! -! Discussion: -! -! This procedure integrates Bessel functions I0(t) and K0(t) -! with respect to t from 0 to x. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 24 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the upper limit of the integral. -! -! Output, real ( kind = 8 ) TI, TK, the integral of I0(t) and K0(t) -! from 0 to X. -! - implicit none - - real ( kind = 8 ) pi - real ( kind = 8 ) t - real ( kind = 8 ) t1 - real ( kind = 8 ) ti - real ( kind = 8 ) tk - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - - if ( x == 0.0D+00 ) then - - ti = 0.0D+00 - - else if ( x < 5.0D+00 ) then - - t1 = x / 5.0D+00 - t = t1 * t1 - ti = (((((((( & - 0.59434D-03 * t & - + 0.4500642D-02 ) * t & - + 0.044686921D+00 ) * t & - + 0.300704878D+00 ) * t & - + 1.471860153D+00 ) * t & - + 4.844024624D+00 ) * t & - + 9.765629849D+00 ) * t & - +10.416666367D+00 ) * t & - + 5.0D+00 ) * t1 - - else if ( 5.0D+00 <= x .and. x <= 8.0D+00 ) then - - t = 5.0D+00 / x - ti = ((( & - - 0.015166D+00 * t & - - 0.0202292D+00 ) * t & - + 0.1294122D+00 ) * t & - - 0.0302912D+00 ) * t & - + 0.4161224D+00 - ti = ti * exp ( x ) / sqrt ( x ) - - else - - t = 8.0D+00 / x - ti = ((((( & - - 0.0073995D+00 * t & - + 0.017744D+00 ) * t & - - 0.0114858D+00 ) * t & - + 0.55956D-02 ) * t & - + 0.59191D-02 ) * t & - + 0.0311734D+00 ) * t & - + 0.3989423D+00 - ti = ti * exp ( x ) / sqrt ( x ) - - end if - - if ( x == 0.0D+00 ) then - - tk = 0.0D+00 - - else if ( x <= 2.0D+00 ) then - - t1 = x / 2.0D+00 - t = t1 * t1 - tk = (((((( & - 0.116D-05 * t & - + 0.2069D-04 ) * t & - + 0.62664D-03 ) * t & - + 0.01110118D+00 ) * t & - + 0.11227902D+00 ) * t & - + 0.50407836D+00 ) * t & - + 0.84556868D+00 ) * t1 - tk = tk - log ( x / 2.0D+00 ) * ti - - else if ( 2.0D+00 < x .and. x <= 4.0D+00 ) then - - t = 2.0D+00 / x - tk = ((( & - 0.0160395D+00 * t & - - 0.0781715D+00 ) * t & - + 0.185984D+00 ) * t & - - 0.3584641D+00 ) * t & - + 1.2494934D+00 - tk = pi / 2.0D+00 - tk * exp ( - x ) / sqrt ( x ) - - else if ( 4.0D+00 < x .and. x <= 7.0D+00 ) then - - t = 4.0D+00 / x - tk = ((((( & - 0.37128D-02 * t & - - 0.0158449D+00 ) * t & - + 0.0320504D+00 ) * t & - - 0.0481455D+00 ) * t & - + 0.0787284D+00 ) * t & - - 0.1958273D+00 ) * t & - + 1.2533141D+00 - tk = pi / 2.0D+00 - tk * exp ( - x ) / sqrt ( x ) - - else - - t = 7.0D+00 / x - tk = ((((( & - 0.33934D-03 * t & - - 0.163271D-02 ) * t & - + 0.417454D-02 ) * t & - - 0.933944D-02 ) * t & - + 0.02576646D+00 ) * t & - - 0.11190289D+00 ) * t & - + 1.25331414D+00 - tk = pi / 2.0D+00 - tk * exp ( - x ) / sqrt ( x ) - - end if - - return -end -subroutine itjya ( x, tj, ty ) - -!*****************************************************************************80 -! -!! ITJYA computes integrals of Bessel functions J0(t) and Y0(t). -! -! Discussion: -! -! This procedure integrates Bessel functions J0(t) and Y0(t) with -! respect to t from 0 to x. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 25 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the upper limit of the integral. -! -! Output, real ( kind = 8 ) TJ, TY, the integrals of J0(t) and Y0(t) -! from 0 to x. -! - implicit none - - real ( kind = 8 ) a(18) - real ( kind = 8 ) a0 - real ( kind = 8 ) a1 - real ( kind = 8 ) af - real ( kind = 8 ) bf - real ( kind = 8 ) bg - real ( kind = 8 ) el - real ( kind = 8 ) eps - integer ( kind = 4 ) k - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) r2 - real ( kind = 8 ) rc - real ( kind = 8 ) rs - real ( kind = 8 ) tj - real ( kind = 8 ) ty - real ( kind = 8 ) ty1 - real ( kind = 8 ) ty2 - real ( kind = 8 ) x - real ( kind = 8 ) x2 - real ( kind = 8 ) xp - - pi = 3.141592653589793D+00 - el = 0.5772156649015329D+00 - eps = 1.0D-12 - - if ( x == 0.0D+00 ) then - - tj = 0.0D+00 - ty = 0.0D+00 - - else if ( x <= 20.0D+00 ) then - - x2 = x * x - tj = x - r = x - do k = 1, 60 - r = -0.25D+00 * r * ( 2 * k - 1.0D+00 ) / ( 2 * k + 1.0D+00 ) & - / ( k * k ) * x2 - tj = tj + r - if ( abs ( r ) < abs ( tj ) * eps ) then - exit - end if - end do - - ty1 = ( el + log ( x / 2.0D+00 ) ) * tj - rs = 0.0D+00 - ty2 = 1.0D+00 - r = 1.0D+00 - - do k = 1, 60 - r = -0.25D+00 * r * ( 2 * k - 1.0D+00 ) / ( 2 * k + 1.0D+00 ) & - / ( k * k ) * x2 - rs = rs + 1.0D+00 / k - r2 = r * ( rs + 1.0D+00 / ( 2.0D+00 * k + 1.0D+00 ) ) - ty2 = ty2 + r2 - if ( abs ( r2 ) < abs ( ty2 ) * eps ) then - exit - end if - end do - - ty = ( ty1 - x * ty2 ) * 2.0D+00 / pi - - else - - a0 = 1.0D+00 - a1 = 5.0D+00 / 8.0D+00 - a(1) = a1 - - do k = 1, 16 - af = ( ( 1.5D+00 * ( k + 0.5D+00 ) * ( k + 5.0D+00 / 6.0D+00 ) & - * a1 - 0.5D+00 * ( k + 0.5D+00 ) * ( k + 0.5D+00 ) & - * ( k - 0.5D+00 ) * a0 ) ) / ( k + 1.0D+00 ) - a(k+1) = af - a0 = a1 - a1 = af - end do - - bf = 1.0D+00 - r = 1.0D+00 - do k = 1, 8 - r = -r / ( x * x ) - bf = bf + a(2*k) * r - end do - bg = a(1) / x - r = 1.0D+00 / x - do k = 1, 8 - r = -r / ( x * x ) - bg = bg + a(2*k+1) * r - end do - xp = x + 0.25D+00 * pi - rc = sqrt ( 2.0D+00 / ( pi * x ) ) - tj = 1.0D+00 - rc * ( bf * cos ( xp ) + bg * sin ( xp ) ) - ty = rc * ( bg * cos ( xp ) - bf * sin ( xp ) ) - - end if - - return -end -subroutine itjyb ( x, tj, ty ) - -!*****************************************************************************80 -! -!! ITJYB computes integrals of Bessel functions J0(t) and Y0(t). -! -! Discussion: -! -! This procedure integrates Bessel functions J0(t) and Y0(t) -! with respect to t from 0 to x. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 25 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the upper limit of the integral. -! -! Output, real ( kind = 8 ) TJ, TY, the integrals of J0(t) and Y0(t) -! from 0 to x. -! - implicit none - - real ( kind = 8 ) f0 - real ( kind = 8 ) g0 - real ( kind = 8 ) pi - real ( kind = 8 ) t - real ( kind = 8 ) tj - real ( kind = 8 ) ty - real ( kind = 8 ) x - real ( kind = 8 ) x1 - real ( kind = 8 ) xt - - pi = 3.141592653589793D+00 - - if ( x == 0.0D+00 ) then - - tj = 0.0D+00 - ty = 0.0D+00 - - else if ( x <= 4.0D+00 ) then - - x1 = x / 4.0D+00 - t = x1 * x1 - - tj = ((((((( & - - 0.133718D-03 * t & - + 0.2362211D-02 ) * t & - - 0.025791036D+00 ) * t & - + 0.197492634D+00 ) * t & - - 1.015860606D+00 ) * t & - + 3.199997842D+00 ) * t & - - 5.333333161D+00 ) * t & - + 4.0D+00 ) * x1 - - ty = (((((((( & - 0.13351D-04 * t & - - 0.235002D-03 ) * t & - + 0.3034322d-02 ) * t & - - 0.029600855D+00 ) * t & - + 0.203380298D+00 ) * t & - - 0.904755062D+00 ) * t & - + 2.287317974D+00 ) * t & - - 2.567250468D+00 ) * t & - + 1.076611469D+00 ) * x1 - - ty = 2.0D+00 / pi * log ( x / 2.0D+00 ) * tj - ty - - else if ( x <= 8.0D+00 ) then - - xt = x - 0.25D+00 * pi - t = 16.0D+00 / ( x * x ) - - f0 = (((((( & - 0.1496119D-02 * t & - - 0.739083D-02 ) * t & - + 0.016236617D+00 ) * t & - - 0.022007499D+00 ) * t & - + 0.023644978D+00 ) * t & - - 0.031280848D+00 ) * t & - + 0.124611058D+00 ) * 4.0D+00 / x - - g0 = ((((( & - 0.1076103D-02 * t & - - 0.5434851D-02 ) * t & - + 0.01242264D+00 ) * t & - - 0.018255209D+00 ) * t & - + 0.023664841D+00 ) * t & - - 0.049635633D+00 ) * t & - + 0.79784879D+00 - - tj = 1.0D+00 - ( f0 * cos ( xt ) - g0 * sin ( xt ) ) / sqrt ( x ) - - ty = - ( f0 * sin ( xt ) + g0 * cos ( xt ) ) / sqrt ( x ) - - else - - t = 64.0D+00 / ( x * x ) - xt = x-0.25D+00 * pi - - f0 = ((((((( & - - 0.268482D-04 * t & - + 0.1270039D-03 ) * t & - - 0.2755037D-03 ) * t & - + 0.3992825D-03 ) * t & - - 0.5366169D-03 ) * t & - + 0.10089872D-02 ) * t & - - 0.40403539D-02 ) * t & - + 0.0623347304D+00 ) * 8.0D+00 / x - - g0 = (((((( & - - 0.226238D-04 * t & - + 0.1107299D-03 ) * t & - - 0.2543955D-03 ) * t & - + 0.4100676D-03 ) * t & - - 0.6740148D-03 ) * t & - + 0.17870944D-02 ) * t & - - 0.01256424405D+00 ) * t & - + 0.79788456D+00 - - tj = 1.0D+00 - ( f0 * cos ( xt ) - g0 * sin ( xt ) ) / sqrt ( x ) - - ty = - ( f0 * sin ( xt ) + g0 * cos ( xt ) ) / sqrt ( x ) - - end if - - return -end -subroutine itsh0 ( x, th0 ) - -!*****************************************************************************80 -! -!! ITSH0 integrates the Struve function H0(t) from 0 to x. -! -! Discussion: -! -! This procedure evaluates the integral of Struve function -! H0(t) with respect to t from 0 and x. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 25 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the upper limit of the integral. -! -! Output, real ( kind = 8 ) TH0, the integral of H0(t) from 0 to x. -! - implicit none - - real ( kind = 8 ) a(25) - real ( kind = 8 ) a0 - real ( kind = 8 ) a1 - real ( kind = 8 ) af - real ( kind = 8 ) bf - real ( kind = 8 ) bg - real ( kind = 8 ) el - integer ( kind = 4 ) k - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) rd - real ( kind = 8 ) s - real ( kind = 8 ) s0 - real ( kind = 8 ) th0 - real ( kind = 8 ) ty - real ( kind = 8 ) x - real ( kind = 8 ) xp - - pi = 3.141592653589793D+00 - r = 1.0D+00 - - if ( x <= 30.0D+00 ) then - - s = 0.5D+00 - - do k = 1, 100 - - if ( k == 1 ) then - rd = 0.5D+00 - else - rd = 1.0D+00 - end if - - r = - r * rd * k / ( k + 1.0D+00 ) & - * ( x / ( 2.0D+00 * k + 1.0D+00 ) ) ** 2 - s = s + r - - if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then - exit - end if - - end do - - th0 = 2.0D+00 / pi * x * x * s - - else - - s = 1.0D+00 - do k = 1, 12 - r = - r * k / ( k + 1.0D+00 ) & - * ( ( 2.0D+00 * k + 1.0D+00 ) / x ) ** 2 - s = s + r - if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then - exit - end if - end do - - el = 0.57721566490153D+00 - s0 = s / ( pi * x * x ) + 2.0D+00 / pi & - * ( log ( 2.0D+00 * x ) + el ) - a0 = 1.0D+00 - a1 = 5.0D+00 / 8.0D+00 - a(1) = a1 - do k = 1, 20 - af = ( ( 1.5D+00 * ( k + 0.5D+00 ) & - * ( k + 5.0D+00 / 6.0D+00 ) * a1 - 0.5D+00 & - * ( k + 0.5D+00 ) * ( k + 0.5D+00 ) & - * ( k - 0.5D+00 ) * a0 ) ) / ( k + 1.0D+00 ) - a(k+1) = af - a0 = a1 - a1 = af - end do - - bf = 1.0D+00 - r = 1.0D+00 - do k = 1, 10 - r = - r / ( x * x ) - bf = bf + a(2*k) * r - end do - bg = a(1) / x - r = 1.0D+00 / x - do k = 1, 10 - r = - r / ( x * x ) - bg = bg + a(2*k+1) * r - end do - xp = x + 0.25D+00 * pi - ty = sqrt ( 2.0D+00 / ( pi * x ) ) & - * ( bg * cos ( xp ) - bf * sin ( xp ) ) - th0 = ty + s0 - - end if - - return -end -subroutine itsl0 ( x, tl0 ) - -!*****************************************************************************80 -! -!! ITSL0 integrates the Struve function L0(t) from 0 to x. -! -! Discussion: -! -! This procedure evaluates the integral of modified Struve function -! L0(t) with respect to t from 0 to x. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 31 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the upper limit of the integral. -! -! Output, real ( kind = 8 ) TL0, the integral of L0(t) from 0 to x. -! - implicit none - - real ( kind = 8 ) a(18) - real ( kind = 8 ) a0 - real ( kind = 8 ) a1 - real ( kind = 8 ) af - real ( kind = 8 ) el - integer ( kind = 4 ) k - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) rd - real ( kind = 8 ) s - real ( kind = 8 ) s0 - real ( kind = 8 ) ti - real ( kind = 8 ) tl0 - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - r = 1.0D+00 - - if ( x <= 20.0D+00 ) then - - s = 0.5D+00 - do k = 1, 100 - - if ( k == 1 ) then - rd = 0.5D+00 - else - rd = 1.0D+00 - end if - r = r * rd * k / ( k + 1.0D+00 ) & - * ( x / ( 2.0D+00 * k + 1.0D+00 ) ) ** 2 - s = s + r - if ( abs ( r / s ) < 1.0D-12 ) then - exit - end if - end do - - tl0 = 2.0D+00 / pi * x * x * s - - else - - s = 1.0D+00 - do k = 1, 10 - r = r * k / ( k + 1.0D+00 ) & - * ( ( 2.0D+00 * k + 1.0D+00 ) / x ) ** 2 - s = s + r - if ( abs ( r / s ) < 1.0D-12 ) then - exit - end if - end do - - el = 0.57721566490153D+00 - s0 = - s / ( pi * x * x ) + 2.0D+00 / pi & - * ( log ( 2.0D+00 * x ) + el ) - a0 = 1.0D+00 - a1 = 5.0D+00 / 8.0D+00 - a(1) = a1 - do k = 1, 10 - af = ( ( 1.5D+00 * ( k + 0.50D+00 ) & - * ( k + 5.0D+00 / 6.0D+00 ) * a1 - 0.5D+00 & - * ( k + 0.5D+00 ) ** 2 * ( k -0.5D+00 ) * a0 ) ) & - / ( k + 1.0D+00 ) - a(k+1) = af - a0 = a1 - a1 = af - end do - - ti = 1.0D+00 - r = 1.0D+00 - do k = 1, 11 - r = r / x - ti = ti + a(k) * r - end do - tl0 = ti / sqrt ( 2.0D+00 * pi * x ) * exp ( x ) + s0 - - end if - - return -end -subroutine itth0 ( x, tth ) - -!*****************************************************************************80 -! -!! ITTH0 integrates H0(t)/t from x to oo. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 23 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the lower limit of the integral. -! -! Output, real ( kind = 8 ) TTH, the integral of H0(t)/t from x to oo. -! - implicit none - - real ( kind = 8 ) f0 - real ( kind = 8 ) g0 - integer ( kind = 4 ) k - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) s - real ( kind = 8 ) t - real ( kind = 8 ) tth - real ( kind = 8 ) tty - real ( kind = 8 ) x - real ( kind = 8 ) xt - - pi = 3.141592653589793D+00 - s = 1.0D+00 - r = 1.0D+00 - - if ( x < 24.5D+00 ) then - - do k = 1, 60 - r = - r * x * x * ( 2.0D+00 * k - 1.0D+00 ) & - / ( 2.0D+00 * k + 1.0D+00 ) ** 3 - s = s + r - if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then - exit - end if - end do - - tth = pi / 2.0D+00 - 2.0D+00 / pi * x * s - - else - - do k = 1, 10 - r = - r * ( 2.0D+00 * k - 1.0D+00 ) ** 3 & - / ( ( 2.0D+00 * k + 1.0D+00 ) * x * x ) - s = s + r - if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then - exit - end if - end do - - tth = 2.0D+00 / ( pi * x ) * s - t = 8.0D+00 / x - xt = x + 0.25D+00 * pi - f0 = ((((( & - 0.18118D-02 * t & - - 0.91909D-02 ) * t & - + 0.017033D+00 ) * t & - - 0.9394D-03 ) * t & - - 0.051445D+00 ) * t & - - 0.11D-05 ) * t & - + 0.7978846D+00 - g0 = ((((( & - - 0.23731D-02 * t & - + 0.59842D-02 ) * t & - + 0.24437D-02 ) * t & - - 0.0233178D+00 ) * t & - + 0.595D-04 ) * t & - + 0.1620695D+00 ) * t - tty = ( f0 * sin ( xt ) - g0 * cos ( xt ) ) / ( sqrt ( x ) * x ) - tth = tth + tty - - end if - - return -end -subroutine ittika ( x, tti, ttk ) - -!*****************************************************************************80 -! -!! ITTIKA integrates (I0(t)-1)/t from 0 to x, K0(t)/t from x to infinity. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 23 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the integral limit. -! -! Output, real ( kind = 8 ) TTI, TTK, the integrals of [I0(t)-1]/t -! from 0 to x, and of K0(t)/t from x to oo. -! - implicit none - - real ( kind = 8 ) b1 - real ( kind = 8 ), save, dimension ( 8 ) :: c = (/ & - 1.625D+00, 4.1328125D+00, & - 1.45380859375D+01, 6.553353881835D+01, & - 3.6066157150269D+02, 2.3448727161884D+03, & - 1.7588273098916D+04, 1.4950639538279D+05 /) - real ( kind = 8 ) e0 - real ( kind = 8 ) el - integer ( kind = 4 ) k - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) r2 - real ( kind = 8 ) rc - real ( kind = 8 ) rs - real ( kind = 8 ) tti - real ( kind = 8 ) ttk - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - el = 0.5772156649015329D+00 - - if ( x == 0.0D+00 ) then - tti = 0.0D+00 - ttk = 1.0D+300 - return - end if - - if ( x < 40.0D+00 ) then - tti = 1.0D+00 - r = 1.0D+00 - do k = 2, 50 - r = 0.25D+00 * r * ( k - 1.0D+00 ) / ( k * k * k ) * x * x - tti = tti + r - if ( abs ( r / tti ) < 1.0D-12 ) then - exit - end if - end do - - tti = tti * 0.125D+00 * x * x - - else - - tti = 1.0D+00 - r = 1.0D+00 - do k = 1, 8 - r = r / x - tti = tti + c(k) * r - end do - rc = x * sqrt ( 2.0D+00 * pi * x ) - tti = tti * exp ( x ) / rc - - end if - - if ( x <= 12.0D+00 ) then - - e0 = ( 0.5D+00 * log ( x / 2.0D+00 ) + el ) & - * log ( x / 2.0D+00 ) + pi * pi / 24.0D+00 + 0.5D+00 * el * el - b1 = 1.5D+00 - ( el + log ( x / 2.0D+00 ) ) - rs = 1.0D+00 - r = 1.0D+00 - do k = 2, 50 - r = 0.25D+00 * r * ( k - 1.0D+00 ) / ( k * k * k ) * x * x - rs = rs + 1.0D+00 / k - r2 = r * ( rs + 1.0D+00 / ( 2.0D+00 * k ) & - - ( el + log ( x / 2.0D+00 ) ) ) - b1 = b1 + r2 - if ( abs ( r2 / b1 ) < 1.0D-12 ) then - exit - end if - end do - - ttk = e0 - 0.125D+00 * x * x * b1 - - else - - ttk = 1.0D+00 - r = 1.0D+00 - do k = 1, 8 - r = - r / x - ttk = ttk + c(k) * r - end do - rc = x * sqrt ( 2.0D+00 / pi * x ) - ttk = ttk * exp ( - x ) / rc - - end if - - return -end -subroutine ittikb ( x, tti, ttk ) - -!*****************************************************************************80 -! -!! ITTIKB integrates (I0(t)-1)/t from 0 to x, K0(t)/t from x to infinity. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 28 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the integral limit. -! -! Output, real ( kind = 8 ) TTI, TTK, the integrals of -! [I0(t)-1]/t from 0 to x, and K0(t)/t from x to oo. -! - implicit none - - real ( kind = 8 ) e0 - real ( kind = 8 ) el - real ( kind = 8 ) pi - real ( kind = 8 ) t - real ( kind = 8 ) t1 - real ( kind = 8 ) tti - real ( kind = 8 ) ttk - real ( kind = 8 ) x - real ( kind = 8 ) x1 - - pi = 3.141592653589793D+00 - el = 0.5772156649015329D+00 - - if ( x == 0.0D+00 ) then - - tti = 0.0D+00 - - else if ( x <= 5.0D+00 ) then - - x1 = x / 5.0D+00 - t = x1 * x1 - tti = ((((((( & - 0.1263D-03 * t & - + 0.96442D-03 ) * t & - + 0.968217D-02 ) * t & - + 0.06615507D+00 ) * t & - + 0.33116853D+00 ) * t & - + 1.13027241D+00 ) * t & - + 2.44140746D+00 ) * t & - + 3.12499991D+00 ) * t - - else - - t = 5.0D+00 / x - tti = ((((((((( & - 2.1945464D+00 * t & - - 3.5195009D+00 ) * t & - - 11.9094395D+00 ) * t & - + 40.394734D+00 ) * t & - - 48.0524115D+00 ) * t & - + 28.1221478D+00 ) * t & - - 8.6556013D+00 ) * t & - + 1.4780044D+00 ) * t & - - 0.0493843D+00 ) * t & - + 0.1332055D+00 ) * t & - + 0.3989314D+00 - tti = tti * exp ( x ) / ( sqrt ( x ) * x ) - - end if - - if ( x == 0.0D+00 ) then - - ttk = 1.0D+300 - - else if ( x <= 2.0D+00 ) then - - t1 = x / 2.0D+00 - t = t1 * t1 - ttk = ((((( & - 0.77D-06 * t & - + 0.1544D-04 ) * t & - + 0.48077D-03 ) * t & - + 0.925821D-02 ) * t & - + 0.10937537D+00 ) * t & - + 0.74999993D+00 ) * t - e0 = el + log ( x / 2.0D+00 ) - ttk = pi * pi / 24.0D+00 + e0 * ( 0.5D+00 * e0 + tti ) - ttk - - else if ( x <= 4.0D+00 ) then - - t = 2.0D+00 / x - ttk = ((( & - 0.06084D+00 * t & - - 0.280367D+00 ) * t & - + 0.590944D+00 ) * t & - - 0.850013D+00 ) * t & - + 1.234684D+00 - ttk = ttk * exp ( - x ) / ( sqrt ( x ) * x ) - - else - - t = 4.0D+00 / x - ttk = ((((( & - 0.02724D+00 * t & - - 0.1110396D+00 ) * t & - + 0.2060126D+00 ) * t & - - 0.2621446D+00 ) * t & - + 0.3219184D+00 ) * t & - - 0.5091339D+00 ) * t & - + 1.2533141D+00 - ttk = ttk * exp ( - x ) / ( sqrt ( x ) * x ) - - end if - - return -end -subroutine ittjya ( x, ttj, tty ) - -!*****************************************************************************80 -! -!! ITTJYA integrates (1-J0(t))/t from 0 to x, and Y0(t)/t from x to infinity. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 28 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the integral limit. -! -! Output, real ( kind = 8 ) TTJ, TTY, the integrals of [1-J0(t)]/t -! from 0 to x and of Y0(t)/t from x to oo. -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) b1 - real ( kind = 8 ) bj0 - real ( kind = 8 ) bj1 - real ( kind = 8 ) by0 - real ( kind = 8 ) by1 - real ( kind = 8 ) e0 - real ( kind = 8 ) el - real ( kind = 8 ) g0 - real ( kind = 8 ) g1 - integer ( kind = 4 ) k - integer ( kind = 4 ) l - real ( kind = 8 ) pi - real ( kind = 8 ) px - real ( kind = 8 ) qx - real ( kind = 8 ) r - real ( kind = 8 ) r0 - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) rs - real ( kind = 8 ) t - real ( kind = 8 ) ttj - real ( kind = 8 ) tty - real ( kind = 8 ) vt - real ( kind = 8 ) x - real ( kind = 8 ) xk - - pi = 3.141592653589793D+00 - el = 0.5772156649015329D+00 - - if ( x == 0.0D+00 ) then - - ttj = 0.0D+00 - tty = -1.0D+300 - - else if ( x <= 20.0D+00 ) then - - ttj = 1.0D+00 - r = 1.0D+00 - do k = 2, 100 - r = - 0.25D+00 * r * ( k - 1.0D+00 ) / ( k * k * k ) * x * x - ttj = ttj + r - if ( abs ( r ) < abs ( ttj ) * 1.0D-12 ) then - exit - end if - end do - - ttj = ttj * 0.125D+00 * x * x - e0 = 0.5D+00 * ( pi * pi / 6.0D+00 - el * el ) & - - ( 0.5D+00 * log ( x / 2.0D+00 ) + el ) & - * log ( x / 2.0D+00 ) - b1 = el + log ( x / 2.0D+00 ) - 1.5D+00 - rs = 1.0D+00 - r = -1.0D+00 - do k = 2, 100 - r = - 0.25D+00 * r * ( k - 1.0D+00 ) / ( k * k * k ) * x * x - rs = rs + 1.0D+00 / k - r2 = r * ( rs + 1.0D+00 / ( 2.0D+00 * k ) & - - ( el + log ( x / 2.0D+00 ) ) ) - b1 = b1 + r2 - if ( abs ( r2 ) < abs ( b1 ) * 1.0D-12 ) then - exit - end if - end do - - tty = 2.0D+00 / pi * ( e0 + 0.125D+00 * x * x * b1 ) - - else - - a0 = sqrt ( 2.0D+00 / ( pi * x ) ) - - do l = 0, 1 - - vt = 4.0D+00 * l * l - px = 1.0D+00 - r = 1.0D+00 - do k = 1, 14 - r = - 0.0078125D+00 * r & - * ( vt - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & - / ( x * k ) * ( vt - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - / ( ( 2.0D+00 * k - 1.0D+00 ) * x ) - px = px + r - if ( abs ( r ) < abs ( px ) * 1.0D-12 ) then - exit - end if - end do - - qx = 1.0D+00 - r = 1.0D+00 - do k = 1, 14 - r = -0.0078125D+00 * r & - * ( vt - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - / ( x * k ) * ( vt - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & - / ( 2.0D+00 * k + 1.0D+00 ) / x - qx = qx + r - if ( abs ( r ) < abs ( qx ) * 1.0D-12 ) then - exit - end if - end do - - qx = 0.125D+00 * ( vt - 1.0D+00 ) / x * qx - xk = x - ( 0.25D+00 + 0.5D+00 * l ) * pi - bj1 = a0 * ( px * cos ( xk ) - qx * sin ( xk ) ) - by1 = a0 * ( px * sin ( xk ) + qx * cos ( xk ) ) - if ( l == 0 ) then - bj0 = bj1 - by0 = by1 - end if - - end do - - t = 2.0D+00 / x - g0 = 1.0D+00 - r0 = 1.0D+00 - do k = 1, 10 - r0 = - k * k * t * t *r0 - g0 = g0 + r0 - end do - - g1 = 1.0D+00 - r1 = 1.0D+00 - do k = 1, 10 - r1 = - k * ( k + 1.0D+00 ) * t * t * r1 - g1 = g1 + r1 - end do - - ttj = 2.0D+00 * g1 * bj0 / ( x * x ) - g0 * bj1 / x & - + el + log ( x / 2.0D+00 ) - tty = 2.0D+00 * g1 * by0 / ( x * x ) - g0 * by1 / x - - end if - - return -end -subroutine ittjyb ( x, ttj, tty ) - -!*****************************************************************************80 -! -!! ITTJYB integrates (1-J0(t))/t from 0 to x, and Y0(t)/t from x to infinity. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 01 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the integral limit. -! -! Output, real ( kind = 8 ) TTJ, TTY, the integrals of [1-J0(t)]/t -! from 0 to x and of Y0(t)/t from x to oo. -! - implicit none - - real ( kind = 8 ) e0 - real ( kind = 8 ) el - real ( kind = 8 ) f0 - real ( kind = 8 ) g0 - real ( kind = 8 ) pi - real ( kind = 8 ) t - real ( kind = 8 ) t1 - real ( kind = 8 ) ttj - real ( kind = 8 ) tty - real ( kind = 8 ) x - real ( kind = 8 ) x1 - real ( kind = 8 ) xt - - pi = 3.141592653589793D+00 - el = 0.5772156649015329D+00 - - if ( x == 0.0D+00 ) then - - ttj = 0.0D+00 - tty = -1.0D+300 - - else if ( x <= 4.0D+00 ) then - - x1 = x / 4.0D+00 - t = x1 * x1 - - ttj = (((((( & - 0.35817D-04 * t & - - 0.639765D-03 ) * t & - + 0.7092535D-02 ) * t & - - 0.055544803D+00 ) * t & - + 0.296292677D+00 ) * t & - - 0.999999326D+00 ) * t & - + 1.999999936D+00 ) * t - - tty = ((((((( & - - 0.3546D-05 * t & - + 0.76217D-04 ) * t & - - 0.1059499D-02 ) * t & - + 0.010787555D+00 ) * t & - - 0.07810271D+00 ) * t & - + 0.377255736D+00 ) * t & - - 1.114084491D+00 ) * t & - + 1.909859297D+00 ) * t - - e0 = el + log ( x / 2.0D+00 ) - tty = pi / 6.0D+00 + e0 / pi * ( 2.0D+00 * ttj - e0 ) - tty - - else if ( x <= 8.0D+00 ) then - - xt = x + 0.25D+00 * pi - t1 = 4.0D+00 / x - t = t1 * t1 - - f0 = ((((( & - 0.0145369D+00 * t & - - 0.0666297D+00 ) * t & - + 0.1341551D+00 ) * t & - - 0.1647797D+00 ) * t & - + 0.1608874D+00 ) * t & - - 0.2021547D+00 ) * t & - + 0.7977506D+00 - - g0 = (((((( & - 0.0160672D+00 * t & - - 0.0759339D+00 ) * t & - + 0.1576116D+00 ) * t & - - 0.1960154D+00 ) * t & - + 0.1797457D+00 ) * t & - - 0.1702778D+00 ) * t & - + 0.3235819D+00 ) * t1 - - ttj = ( f0 * cos ( xt ) + g0 * sin ( xt ) ) / ( sqrt ( x ) * x ) - ttj = ttj + el + log ( x / 2.0D+00 ) - tty = ( f0 * sin ( xt ) - g0 * cos ( xt ) ) / ( sqrt ( x ) * x ) - - else - - t = 8.0D+00 / x - xt = x + 0.25D+00 * pi - - f0 = ((((( & - 0.18118D-02 * t & - - 0.91909D-02 ) * t & - + 0.017033D+00 ) * t & - - 0.9394D-03 ) * t & - - 0.051445D+00 ) * t & - - 0.11D-05 ) * t & - + 0.7978846D+00 - - g0 = ((((( & - - 0.23731D-02 * t & - + 0.59842D-02 ) * t & - + 0.24437D-02 ) * t & - - 0.0233178D+00 ) * t & - + 0.595D-04 ) * t & - + 0.1620695D+00 ) * t - - ttj = ( f0 * cos ( xt ) + g0 * sin ( xt ) ) & - / ( sqrt ( x ) * x ) + el + log ( x / 2.0D+00 ) - tty = ( f0 * sin ( xt ) - g0 * cos ( xt ) ) & - / ( sqrt ( x ) * x ) - - end if - - return -end -subroutine jdzo ( nt, n, m, p, zo ) - -!*****************************************************************************80 -! -!! JDZO computes the zeros of Bessel functions Jn(x) and Jn'(x). -! -! Discussion: -! -! This procedure computes the zeros of Bessel functions Jn(x) and -! Jn'(x), and arrange them in the order of their magnitudes. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 01 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) NT, the number of zeros. -! -! Output, integer ( kind = 4 ) N(*), the order of Jn(x) or Jn'(x) associated -! with the L-th zero. -! -! Output, integer ( kind = 4 ) M(*), the serial number of the zeros of Jn(x) -! or Jn'(x) associated with the L-th zero ( L is the serial number of all the -! zeros of Jn(x) and Jn'(x) ). -! -! Output, character ( len = 4 ) P(L), 'TM' or 'TE', a code for designating -! the zeros of Jn(x) or Jn'(x). In the waveguide applications, the zeros -! of Jn(x) correspond to TM modes and those of Jn'(x) correspond to TE modes. -! -! Output, real ( kind = 8 ) ZO(*), the zeros of Jn(x) and Jn'(x). -! - implicit none - - real ( kind = 8 ) bj(101) - real ( kind = 8 ) dj(101) - real ( kind = 8 ) fj(101) - integer ( kind = 4 ) i - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) l - integer ( kind = 4 ) l0 - integer ( kind = 4 ) l1 - integer ( kind = 4 ) l2 - integer ( kind = 4 ) m(1400) - integer ( kind = 4 ) m1(70) - integer ( kind = 4 ) mm - integer ( kind = 4 ) n(1400) - integer ( kind = 4 ) n1(70) - integer ( kind = 4 ) nm - integer ( kind = 4 ) nt - character ( len = 4 ) p(1400) - character ( len = 4 ) p1(70) - real ( kind = 8 ) x - real ( kind = 8 ) x0 - real ( kind = 8 ) x1 - real ( kind = 8 ) x2 - real ( kind = 8 ) xm - real ( kind = 8 ) zo(1400) - real ( kind = 8 ) zoc(70) - - if ( nt < 600 ) then - xm = -1.0D+00 + 2.248485D+00 * real ( nt, kind = 8 ) ** 0.5D+00 & - - 0.0159382D+00 * nt + 3.208775D-04 * real ( nt, kind = 8 ) ** 1.5D+00 - nm = int ( 14.5D+00 + 0.05875D+00 * nt ) - mm = int ( 0.02D+00 * nt ) + 6 - else - xm = 5.0D+00 + 1.445389D+00 * ( real ( nt, kind = 8 ) ) ** 0.5D+00 & - + 0.01889876D+00 * nt & - - 2.147763D-04 * ( real ( nt, kind = 8 ) ) ** 1.5D+00 - nm = int ( 27.8D+00 + 0.0327D+00 * nt ) - mm = int ( 0.01088D+00 * nt ) + 10 - end if - - l0 = 0 - - do i = 1,nm - - x1 = 0.407658D+00 + 0.4795504D+00 & - * ( real ( i - 1, kind = 8 ) ) ** 0.5D+00 + 0.983618D+00 * ( i - 1 ) - x2 = 1.99535D+00 + 0.8333883 * ( real ( i - 1, kind = 8 ) ) ** 0.5D+00 & - + 0.984584D+00 * ( i - 1 ) - l1 = 0 - - do j = 1, mm - - if ( i == 1 .and. j == 1 ) then - - l1 = l1 + 1 - n1(l1) = i - 1 - m1(l1) = j - if ( i == 1 ) then - m1(l1) = j - 1 - end if - p1(l1) = 'TE' - zoc(l1) = x - - if ( i <= 15 ) then - x1 = x + 3.057D+00 + 0.0122D+00 * ( i - 1 ) & - + ( 1.555D+00 + 0.41575D+00 * ( i - 1 ) ) / ( j + 1 ) ** 2 - else - x1 = x + 2.918D+00 + 0.01924D+00 * ( i - 1 ) & - + ( 6.26D+00 + 0.13205D+00 * ( i - 1 ) ) / ( j + 1 ) ** 2 - end if - - else - - x = x1 - - do - - call bjndd ( i, x, bj, dj, fj ) - x0 = x - x = x - dj(i) / fj(i) - - if ( xm < x1 ) then - exit - end if - - if ( abs ( x - x0 ) <= 1.0D-10 ) then - l1 = l1 + 1 - n1(l1) = i - 1 - m1(l1) = j - if ( i == 1 ) then - m1(l1) = j - 1 - end if - p1(l1) = 'TE' - zoc(l1) = x - - if ( i <= 15 ) then - x1 = x + 3.057D+00 + 0.0122D+00 * ( i - 1 ) & - + ( 1.555D+00 + 0.41575D+00 * ( i - 1 ) ) / ( j + 1 ) ** 2 - else - x1 = x + 2.918D+00 + 0.01924D+00 * ( i - 1 ) & - + ( 6.26D+00 + 0.13205D+00 * ( i - 1 ) ) / ( j + 1 ) ** 2 - end if - exit - end if - - end do - - end if - - x = x2 - - do - - call bjndd ( i, x, bj, dj, fj ) - x0 = x - x = x - bj(i) / dj(i) - - if ( xm < x ) then - exit - end if - - if ( abs ( x - x0 ) <= 1.0D-10 ) then - exit - end if - - end do - - if ( x <= xm ) then - - l1 = l1 + 1 - n1(l1) = i - 1 - m1(l1) = j - p1(l1) = 'TM' - zoc(l1) = x - if ( i <= 15 ) then - x2 = x + 3.11D+00 + 0.0138D+00 * ( i - 1 ) & - + ( 0.04832D+00 + 0.2804D+00 * ( i - 1 ) ) / ( j + 1 ) ** 2 - else - x2 = x + 3.001D+00 + 0.0105D+00 * ( i - 1 ) & - + ( 11.52D+00 + 0.48525D+00 * ( i - 1 ) ) / ( j + 3 ) ** 2 - end if - - end if - - end do - - l = l0 + l1 - l2 = l - - do - - if ( l0 == 0 ) then - do k = 1, l - zo(k) = zoc(k) - n(k) = n1(k) - m(k) = m1(k) - p(k) = p1(k) - end do - l1 = 0 - else if ( l0 /= 0 ) then - if ( zoc(l1) .le. zo(l0) ) then - zo(l0+l1) = zo(l0) - n(l0+l1) = n(l0) - m(l0+l1) = m(l0) - p(l0+l1) = p(l0) - l0 = l0 - 1 - else - zo(l0+l1) = zoc(l1) - n(l0+l1) = n1(l1) - m(l0+l1) = m1(l1) - p(l0+l1) = p1(l1) - l1 = l1 - 1 - end if - end if - - if ( l1 == 0 ) then - exit - end if - - end do - - l0 = l2 - - end do - - return -end -subroutine jelp ( u, hk, esn, ecn, edn, eph ) - -!*****************************************************************************80 -! -!! JELP computes Jacobian elliptic functions SN(u), CN(u), DN(u). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 08 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) U, the argument. -! -! Input, real ( kind = 8 ) HK, the modulus, between 0 and 1. -! -! Output, real ( kind = 8 ) ESN, ECN, EDN, EPH, the values of -! sn(u), cn(u), dn(u), and phi (in degrees). -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) a0 - real ( kind = 8 ) b - real ( kind = 8 ) b0 - real ( kind = 8 ) c - real ( kind = 8 ) d - real ( kind = 8 ) dn - real ( kind = 8 ) ecn - real ( kind = 8 ) edn - real ( kind = 8 ) eph - real ( kind = 8 ) esn - real ( kind = 8 ) hk - integer ( kind = 4 ) j - integer ( kind = 4 ) n - real ( kind = 8 ) pi - real ( kind = 8 ) r(40) - real ( kind = 8 ) sa - real ( kind = 8 ) t - real ( kind = 8 ) u - - pi = 3.14159265358979D+00 - a0 = 1.0D+00 - b0 = sqrt ( 1.0D+00 - hk * hk ) - - do n = 1, 40 - - a = ( a0 + b0 ) / 2.0D+00 - b = sqrt ( a0 * b0 ) - c = ( a0 - b0 ) / 2.0D+00 - r(n) = c / a - - if ( c < 1.0D-07 ) then - exit - end if - - a0 = a - b0 = b - - end do - - dn = 2.0D+00 ** n * a * u - - do j = n, 1, -1 - t = r(j) * sin ( dn ) - sa = atan ( t / sqrt ( abs ( 1.0D+00 - t * t ))) - d = 0.5D+00 * ( dn + sa ) - dn = d - end do - - eph = d * 180.0D+00 / pi - esn = sin ( d ) - ecn = cos ( d ) - edn = sqrt ( 1.0D+00 - hk * hk * esn * esn ) - - return -end -subroutine jy01a ( x, bj0, dj0, bj1, dj1, by0, dy0, by1, dy1 ) - -!*****************************************************************************80 -! -!! JY01A computes Bessel functions J0(x), J1(x), Y0(x), Y1(x) and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 01 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) BJ0, DJ0, BJ1, DJ1, BY0, DY0, BY1, DY1, -! the values of J0(x), J0'(x), J1(x), J1'(x), Y0(x), Y0'(x), Y1(x), Y1'(x). -! - implicit none - - real ( kind = 8 ), save, dimension(12) :: a = (/ & - -0.7031250000000000D-01, 0.1121520996093750D+00, & - -0.5725014209747314D+00, 0.6074042001273483D+01, & - -0.1100171402692467D+03, 0.3038090510922384D+04, & - -0.1188384262567832D+06, 0.6252951493434797D+07, & - -0.4259392165047669D+09, 0.3646840080706556D+11, & - -0.3833534661393944D+13, 0.4854014686852901D+15 /) - real ( kind = 8 ), save, dimension(12) :: a1 = (/ & - 0.1171875000000000D+00, -0.1441955566406250D+00, & - 0.6765925884246826D+00, -0.6883914268109947D+01, & - 0.1215978918765359D+03, -0.3302272294480852D+04, & - 0.1276412726461746D+06, -0.6656367718817688D+07, & - 0.4502786003050393D+09, -0.3833857520742790D+11, & - 0.4011838599133198D+13, -0.5060568503314727D+15 /) - real ( kind = 8 ), save, dimension(12) :: b = (/ & - 0.7324218750000000D-01, -0.2271080017089844D+00, & - 0.1727727502584457D+01, -0.2438052969955606D+02, & - 0.5513358961220206D+03, -0.1825775547429318D+05, & - 0.8328593040162893D+06, -0.5006958953198893D+08, & - 0.3836255180230433D+10, -0.3649010818849833D+12, & - 0.4218971570284096D+14, -0.5827244631566907D+16 /) - real ( kind = 8 ), save, dimension(12) :: b1 = (/ & - -0.1025390625000000D+00, 0.2775764465332031D+00, & - -0.1993531733751297D+01, 0.2724882731126854D+02, & - -0.6038440767050702D+03, 0.1971837591223663D+05, & - -0.8902978767070678D+06, 0.5310411010968522D+08, & - -0.4043620325107754D+10, 0.3827011346598605D+12, & - -0.4406481417852278D+14, 0.6065091351222699D+16 /) - real ( kind = 8 ) bj0 - real ( kind = 8 ) bj1 - real ( kind = 8 ) by0 - real ( kind = 8 ) by1 - real ( kind = 8 ) cs0 - real ( kind = 8 ) cs1 - real ( kind = 8 ) cu - real ( kind = 8 ) dj0 - real ( kind = 8 ) dj1 - real ( kind = 8 ) dy0 - real ( kind = 8 ) dy1 - real ( kind = 8 ) ec - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - real ( kind = 8 ) p0 - real ( kind = 8 ) p1 - real ( kind = 8 ) pi - real ( kind = 8 ) q0 - real ( kind = 8 ) q1 - real ( kind = 8 ) r - real ( kind = 8 ) r0 - real ( kind = 8 ) r1 - real ( kind = 8 ) rp2 - real ( kind = 8 ) t1 - real ( kind = 8 ) t2 - real ( kind = 8 ) w0 - real ( kind = 8 ) w1 - real ( kind = 8 ) x - real ( kind = 8 ) x2 - - pi = 3.141592653589793D+00 - rp2 = 0.63661977236758D+00 - x2 = x * x - - if ( x == 0.0D+00 ) then - bj0 = 1.0D+00 - bj1 = 0.0D+00 - dj0 = 0.0D+00 - dj1 = 0.5D+00 - by0 = -1.0D+300 - by1 = -1.0D+300 - dy0 = 1.0D+300 - dy1 = 1.0D+300 - return - end if - - if ( x <= 12.0D+00 ) then - - bj0 = 1.0D+00 - r = 1.0D+00 - do k = 1,30 - r = -0.25D+00 * r * x2 / ( k * k ) - bj0 = bj0 + r - if ( abs ( r ) < abs ( bj0 ) * 1.0D-15 ) then - exit - end if - end do - - bj1 = 1.0D+00 - r = 1.0D+00 - do k = 1, 30 - r = -0.25D+00 * r * x2 / ( k * ( k + 1.0D+00 ) ) - bj1 = bj1 + r - if ( abs ( r ) < abs ( bj1 ) * 1.0D-15 ) then - exit - end if - end do - - bj1 = 0.5D+00 * x * bj1 - ec = log ( x / 2.0D+00 ) + 0.5772156649015329D+00 - cs0 = 0.0D+00 - w0 = 0.0D+00 - r0 = 1.0D+00 - do k = 1, 30 - w0 = w0 + 1.0D+00 / k - r0 = -0.25D+00 * r0 / ( k * k ) * x2 - r = r0 * w0 - cs0 = cs0 + r - if ( abs ( r ) < abs ( cs0 ) * 1.0D-15 ) then - exit - end if - end do - - by0 = rp2 * ( ec * bj0 - cs0 ) - cs1 = 1.0D+00 - w1 = 0.0D+00 - r1 = 1.0D+00 - do k = 1, 30 - w1 = w1 + 1.0D+00 / k - r1 = -0.25D+00 * r1 / ( k * ( k + 1 ) ) * x2 - r = r1 * ( 2.0D+00 * w1 + 1.0D+00 / ( k + 1.0D+00 ) ) - cs1 = cs1 + r - if ( abs ( r ) < abs ( cs1 ) * 1.0D-15 ) then - exit - end if - end do - - by1 = rp2 * ( ec * bj1 - 1.0D+00 / x - 0.25D+00 * x * cs1 ) - - else - - if ( x < 35.0D+00 ) then - k0 = 12 - else if ( x < 50.0D+00 ) then - k0 = 10 - else - k0 = 8 - end if - - t1 = x - 0.25D+00 * pi - p0 = 1.0D+00 - q0 = -0.125D+00 / x - do k = 1, k0 - p0 = p0 + a(k) * x ** ( - 2 * k ) - q0 = q0 + b(k) * x ** ( - 2 * k - 1 ) - end do - cu = sqrt ( rp2 / x ) - bj0 = cu * ( p0 * cos ( t1 ) - q0 * sin ( t1 ) ) - by0 = cu * ( p0 * sin ( t1 ) + q0 * cos ( t1 ) ) - t2 = x - 0.75D+00 * pi - p1 = 1.0D+00 - q1 = 0.375D+00 / x - do k = 1, k0 - p1 = p1 + a1(k) * x ** ( - 2 * k ) - q1 = q1 + b1(k) * x ** ( - 2 * k - 1 ) - end do - cu = sqrt ( rp2 / x ) - bj1 = cu * ( p1 * cos ( t2 ) - q1 * sin ( t2 ) ) - by1 = cu * ( p1 * sin ( t2 ) + q1 * cos ( t2 ) ) - - end if - - dj0 = - bj1 - dj1 = bj0 - bj1 / x - dy0 = - by1 - dy1 = by0 - by1 / x - - return -end -subroutine jy01b ( x, bj0, dj0, bj1, dj1, by0, dy0, by1, dy1 ) - -!*****************************************************************************80 -! -!! JY01B computes Bessel functions J0(x), J1(x), Y0(x), Y1(x) and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 02 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) BJ0, DJ0, BJ1, DJ1, BY0, DY0, BY1, DY1, -! the values of J0(x), J0'(x), J1(x), J1'(x), Y0(x), Y0'(x), Y1(x), Y1'(x). -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) bj0 - real ( kind = 8 ) bj1 - real ( kind = 8 ) by0 - real ( kind = 8 ) by1 - real ( kind = 8 ) dj0 - real ( kind = 8 ) dj1 - real ( kind = 8 ) dy0 - real ( kind = 8 ) dy1 - real ( kind = 8 ) p0 - real ( kind = 8 ) p1 - real ( kind = 8 ) pi - real ( kind = 8 ) q0 - real ( kind = 8 ) q1 - real ( kind = 8 ) t - real ( kind = 8 ) t2 - real ( kind = 8 ) ta0 - real ( kind = 8 ) ta1 - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - - if ( x == 0.0D+00 ) then - - bj0 = 1.0D+00 - bj1 = 0.0D+00 - dj0 = 0.0D+00 - dj1 = 0.5D+00 - by0 = -1.0D+300 - by1 = -1.0D+300 - dy0 = 1.0D+300 - dy1 = 1.0D+300 - return - - else if ( x <= 4.0D+00 ) then - - t = x / 4.0D+00 - t2 = t * t - - bj0 = (((((( & - - 0.5014415D-03 * t2 & - + 0.76771853D-02 ) * t2 & - - 0.0709253492D+00 ) * t2 & - + 0.4443584263D+00 ) * t2 & - - 1.7777560599D+00 ) * t2 & - + 3.9999973021D+00 ) * t2 & - - 3.9999998721D+00 ) * t2 & - + 1.0D+00 - - bj1 = t * ((((((( & - - 0.1289769D-03 * t2 & - + 0.22069155D-02 ) * t2 & - - 0.0236616773D+00 ) * t2 & - + 0.1777582922D+00 ) * t2 & - - 0.8888839649D+00 ) * t2 & - + 2.6666660544D+00 ) * t2 & - - 3.9999999710D+00 ) * t2 & - + 1.9999999998D+00 ) - - by0 = ((((((( & - - 0.567433D-04 * t2 & - + 0.859977D-03 ) * t2 & - - 0.94855882D-02 ) * t2 & - + 0.0772975809D+00 ) * t2 & - - 0.4261737419D+00 ) * t2 & - + 1.4216421221D+00 ) * t2 & - - 2.3498519931D+00 ) * t2 & - + 1.0766115157D+00 ) * t2 & - + 0.3674669052D+00 - - by0 = 2.0D+00 / pi * log ( x / 2.0D+00 ) * bj0 + by0 - - by1 = (((((((( & - 0.6535773D-03 * t2 & - - 0.0108175626D+00 ) * t2 & - + 0.107657606D+00 ) * t2 & - - 0.7268945577D+00 ) * t2 & - + 3.1261399273D+00 ) * t2 & - - 7.3980241381D+00 ) * t2 & - + 6.8529236342D+00 ) * t2 & - + 0.3932562018D+00 ) * t2 & - - 0.6366197726D+00 ) / x - - by1 = 2.0D+00 / pi * log ( x / 2.0D+00 ) * bj1 + by1 - - else - - t = 4.0D+00 / x - t2 = t * t - a0 = sqrt ( 2.0D+00 / ( pi * x ) ) - - p0 = (((( & - - 0.9285D-05 * t2 & - + 0.43506D-04 ) * t2 & - - 0.122226D-03 ) * t2 & - + 0.434725D-03 ) * t2 & - - 0.4394275D-02 ) * t2 & - + 0.999999997D+00 - - q0 = t * ((((( & - 0.8099D-05 * t2 & - - 0.35614D-04 ) * t2 & - + 0.85844D-04 ) * t2 & - - 0.218024D-03 ) * t2 & - + 0.1144106D-02 ) * t2 & - - 0.031249995D+00 ) - - ta0 = x - 0.25D+00 * pi - bj0 = a0 * ( p0 * cos ( ta0 ) - q0 * sin ( ta0 ) ) - by0 = a0 * ( p0 * sin ( ta0 ) + q0 * cos ( ta0 ) ) - - p1 = (((( & - 0.10632D-04 * t2 & - - 0.50363D-04 ) * t2 & - + 0.145575D-03 ) * t2 & - - 0.559487D-03 ) * t2 & - + 0.7323931D-02 ) * t2 & - + 1.000000004D+00 - - q1 = t * ((((( & - - 0.9173D-05 * t2 & - + 0.40658D-04 ) * t2 & - - 0.99941D-04 ) * t2 & - + 0.266891D-03 ) * t2 & - - 0.1601836D-02 ) * t2 & - + 0.093749994D+00 ) - - ta1 = x - 0.75D+00 * pi - bj1 = a0 * ( p1 * cos ( ta1 ) - q1 * sin ( ta1 ) ) - by1 = a0 * ( p1 * sin ( ta1 ) + q1 * cos ( ta1 ) ) - - end if - - dj0 = - bj1 - dj1 = bj0 - bj1 / x - dy0 = - by1 - dy1 = by0 - by1 / x - - return -end -subroutine jyna ( n, x, nm, bj, dj, by, dy ) - -!*****************************************************************************80 -! -!! JYNA computes Bessel functions Jn(x) and Yn(x) and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 29 April 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, real ( kind = 8 ) BJ(0:N), DJ(0:N), BY(0:N), DY(0:N), the values -! of Jn(x), Jn'(x), Yn(x), Yn'(x). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) bj(0:n) - real ( kind = 8 ) bj0 - real ( kind = 8 ) bj1 - real ( kind = 8 ) bjk - real ( kind = 8 ) by(0:n) - real ( kind = 8 ) by0 - real ( kind = 8 ) by1 - real ( kind = 8 ) cs - real ( kind = 8 ) dj(0:n) - real ( kind = 8 ) dj0 - real ( kind = 8 ) dj1 - real ( kind = 8 ) dy(0:n) - real ( kind = 8 ) dy0 - real ( kind = 8 ) dy1 - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) f2 - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - real ( kind = 8 ) x - - nm = n - - if ( x < 1.0D-100 ) then - - do k = 0, n - bj(k) = 0.0D+00 - dj(k) = 0.0D+00 - by(k) = -1.0D+300 - dy(k) = 1.0D+300 - end do - bj(0) = 1.0D+00 - dj(1) = 0.5D+00 - return - - end if - - call jy01b ( x, bj0, dj0, bj1, dj1, by0, dy0, by1, dy1 ) - bj(0) = bj0 - bj(1) = bj1 - by(0) = by0 - by(1) = by1 - dj(0) = dj0 - dj(1) = dj1 - dy(0) = dy0 - dy(1) = dy1 - - if ( n <= 1 ) then - return - end if - - if ( n < int ( 0.9D+00 * x) ) then - - do k = 2, n - bjk = 2.0D+00 * ( k - 1.0D+00 ) / x * bj1 - bj0 - bj(k) = bjk - bj0 = bj1 - bj1 = bjk - end do - - else - - m = msta1 ( x, 200 ) - - if ( m < n ) then - nm = m - else - m = msta2 ( x, n, 15 ) - end if - - f2 = 0.0D+00 - f1 = 1.0D-100 - do k = m, 0, -1 - f = 2.0D+00 * ( k + 1.0D+00 ) / x * f1 - f2 - if ( k <= nm ) then - bj(k) = f - end if - f2 = f1 - f1 = f - end do - - if ( abs ( bj1 ) < abs ( bj0 ) ) then - cs = bj0 / f - else - cs = bj1 / f2 - end if - - do k = 0, nm - bj(k) = cs * bj(k) - end do - - end if - - do k = 2, nm - dj(k) = bj(k-1) - k / x * bj(k) - end do - - f0 = by(0) - f1 = by(1) - do k = 2, nm - f = 2.0D+00 * ( k - 1.0D+00 ) / x * f1 - f0 - by(k) = f - f0 = f1 - f1 = f - end do - - do k = 2, nm - dy(k) = by(k-1) - k * by(k) / x - end do - - return -end -subroutine jynb ( n, x, nm, bj, dj, by, dy ) - -!*****************************************************************************80 -! -!! JYNB computes Bessel functions Jn(x) and Yn(x) and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 02 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, real ( kind = 8 ) BJ(0:N), DJ(0:N), BY(0:N), DY(0:N), the values -! of Jn(x), Jn'(x), Yn(x), Yn'(x). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ), save, dimension ( 4 ) :: a = (/ & - -0.7031250000000000D-01, 0.1121520996093750D+00, & - -0.5725014209747314D+00, 0.6074042001273483D+01 /) - real ( kind = 8 ), save, dimension ( 4 ) :: a1 = (/ & - 0.1171875000000000D+00, -0.1441955566406250D+00, & - 0.6765925884246826D+00, -0.6883914268109947D+01 /) - real ( kind = 8 ), save, dimension ( 4 ) :: b = (/ & - 0.7324218750000000D-01, -0.2271080017089844D+00, & - 0.1727727502584457D+01, -0.2438052969955606D+02 /) - real ( kind = 8 ), save, dimension ( 4 ) :: b1 = (/ & - -0.1025390625000000D+00, 0.2775764465332031D+00, & - -0.1993531733751297D+01, 0.2724882731126854D+02 /) - real ( kind = 8 ) bj(0:n) - real ( kind = 8 ) bj0 - real ( kind = 8 ) bj1 - real ( kind = 8 ) bjk - real ( kind = 8 ) bs - real ( kind = 8 ) by(0:n) - real ( kind = 8 ) by0 - real ( kind = 8 ) by1 - real ( kind = 8 ) byk - real ( kind = 8 ) cu - real ( kind = 8 ) dj(0:n) - real ( kind = 8 ) dy(0:n) - real ( kind = 8 ) ec - real ( kind = 8 ) f - real ( kind = 8 ) f1 - real ( kind = 8 ) f2 - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - real ( kind = 8 ) p0 - real ( kind = 8 ) p1 - real ( kind = 8 ) pi - real ( kind = 8 ) q0 - real ( kind = 8 ) q1 - real ( kind = 8 ) r2p - real ( kind = 8 ) s0 - real ( kind = 8 ) su - real ( kind = 8 ) sv - real ( kind = 8 ) t1 - real ( kind = 8 ) t2 - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - r2p = 0.63661977236758D+00 - nm = n - - if ( x < 1.0D-100 ) then - do k = 0, n - bj(k) = 0.0D+00 - dj(k) = 0.0D+00 - by(k) = -1.0D+300 - dy(k) = 1.0D+300 - end do - bj(0) = 1.0D+00 - dj(1) = 0.5D+00 - return - end if - - if ( x <= 300.0D+00 .or. int ( 0.9D+00 * x ) < n ) then - - if ( n == 0 ) then - nm = 1 - end if - - m = msta1 ( x, 200 ) - - if ( m < nm ) then - nm = m - else - m = msta2 ( x, nm, 15 ) - end if - - bs = 0.0D+00 - su = 0.0D+00 - sv = 0.0D+00 - f2 = 0.0D+00 - f1 = 1.0D-100 - - do k = m, 0, -1 - f = 2.0D+00 * ( k + 1.0D+00 ) / x * f1 - f2 - if ( k <= nm ) then - bj(k) = f - end if - if ( k == 2 * int ( k / 2 ) .and. k /= 0 ) then - bs = bs + 2.0D+00 * f - su = su + ( -1.0D+00 ) ** ( k / 2 ) * f / k - else if ( 1 < k ) then - sv = sv + ( -1.0D+00 ) ** ( k / 2 ) * k / ( k * k - 1.0D+00 ) * f - end if - f2 = f1 - f1 = f - end do - - s0 = bs + f - do k = 0, nm - bj(k) = bj(k) / s0 - end do - - ec = log ( x / 2.0D+00 ) + 0.5772156649015329D+00 - by0 = r2p * ( ec * bj(0) - 4.0D+00 * su / s0 ) - by(0) = by0 - by1 = r2p * ( ( ec - 1.0D+00 ) * bj(1) - bj(0) / x - 4.0D+00 * sv / s0 ) - by(1) = by1 - - else - - t1 = x - 0.25D+00 * pi - p0 = 1.0D+00 - q0 = -0.125D+00 / x - do k = 1, 4 - p0 = p0 + a(k) * x ** ( - 2 * k ) - q0 = q0 + b(k) * x ** ( - 2 * k - 1 ) - end do - cu = sqrt ( r2p / x ) - bj0 = cu * ( p0 * cos ( t1 ) - q0 * sin ( t1 ) ) - by0 = cu * ( p0 * sin ( t1 ) + q0 * cos ( t1 ) ) - bj(0) = bj0 - by(0) = by0 - t2 = x - 0.75D+00 * pi - p1 = 1.0D+00 - q1 = 0.375D+00 / x - do k = 1, 4 - p1 = p1 + a1(k) * x ** ( - 2 * k ) - q1 = q1 + b1(k) * x ** ( - 2 * k - 1 ) - end do - bj1 = cu * ( p1 * cos ( t2 ) - q1 * sin ( t2 ) ) - by1 = cu * ( p1 * sin ( t2 ) + q1 * cos ( t2 ) ) - bj(1) = bj1 - by(1) = by1 - do k = 2, nm - bjk = 2.0D+00 * ( k - 1.0D+00 ) / x * bj1 - bj0 - bj(k) = bjk - bj0 = bj1 - bj1 = bjk - end do - end if - - dj(0) = -bj(1) - do k = 1, nm - dj(k) = bj(k-1) - k / x * bj(k) - end do - - do k = 2, nm - byk = 2.0D+00 * ( k - 1.0D+00 ) * by1 / x - by0 - by(k) = byk - by0 = by1 - by1 = byk - end do - - dy(0) = -by(1) - do k = 1, nm - dy(k) = by(k-1) - k * by(k) / x - end do - - return -end -subroutine jyndd ( n, x, bjn, djn, fjn, byn, dyn, fyn ) - -!*****************************************************************************80 -! -!! JYNDD: Bessel functions Jn(x) and Yn(x), first and second derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 02 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) BJN, DJN, FJN, BYN, DYN, FYN, the values of -! Jn(x), Jn'(x), Jn"(x), Yn(x), Yn'(x), Yn"(x). -! - implicit none - - real ( kind = 8 ) bj(102) - real ( kind = 8 ) bjn - real ( kind = 8 ) byn - real ( kind = 8 ) bs - real ( kind = 8 ) by(102) - real ( kind = 8 ) djn - real ( kind = 8 ) dyn - real ( kind = 8 ) e0 - real ( kind = 8 ) ec - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) fjn - real ( kind = 8 ) fyn - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) mt - integer ( kind = 4 ) n - integer ( kind = 4 ) nt - real ( kind = 8 ) s1 - real ( kind = 8 ) su - real ( kind = 8 ) x - - do nt = 1, 900 - mt = int ( 0.5D+00 * log10 ( 6.28D+00 * nt ) & - - nt * log10 ( 1.36D+00 * abs ( x ) / nt ) ) - if ( 20 < mt ) then - exit - end if - end do - - m = nt - bs = 0.0D+00 - f0 = 0.0D+00 - f1 = 1.0D-35 - su = 0.0D+00 - do k = m, 0, -1 - f = 2.0D+00 * ( k + 1.0D+00 ) * f1 / x - f0 - if ( k <= n + 1 ) then - bj(k+1) = f - end if - if ( k == 2 * int ( k / 2 ) ) then - bs = bs + 2.0D+00 * f - if ( k /= 0 ) then - su = su + ( -1.0D+00 ) ** ( k / 2 ) * f / k - end if - end if - f0 = f1 - f1 = f - end do - - do k = 0, n + 1 - bj(k+1) = bj(k+1) / ( bs - f ) - end do - - bjn = bj(n+1) - ec = 0.5772156649015329D+00 - e0 = 0.3183098861837907D+00 - s1 = 2.0D+00 * e0 * ( log ( x / 2.0D+00 ) + ec ) * bj(1) - f0 = s1 - 8.0D+00 * e0 * su / ( bs - f ) - f1 = ( bj(2) * f0 - 2.0D+00 * e0 / x ) / bj(1) - - by(1) = f0 - by(2) = f1 - do k = 2, n + 1 - f = 2.0D+00 * ( k - 1.0D+00 ) * f1 / x - f0 - by(k+1) = f - f0 = f1 - f1 = f - end do - - byn = by(n+1) - djn = - bj(n+2) + n * bj(n+1) / x - dyn = - by(n+2) + n * by(n+1) / x - fjn = ( n * n / ( x * x ) - 1.0D+00 ) * bjn - djn / x - fyn = ( n * n / ( x * x ) - 1.0D+00 ) * byn - dyn / x - - return -end -subroutine jyv ( v, x, vm, bj, dj, by, dy ) - -!*****************************************************************************80 -! -!! JYV computes Bessel functions Jv(x) and Yv(x) and their derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 02 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order of Jv(x) and Yv(x). -! -! Input, real ( kind = 8 ) X, the argument of Jv(x) and Yv(x). -! -! Output, real ( kind = 8 ) VM, the highest order computed. -! -! Output, real ( kind = 8 ) BJ(0:N), DJ(0:N), BY(0:N), DY(0:N), -! the values of Jn+v0(x), Jn+v0'(x), Yn+v0(x), Yn+v0'(x). -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) a0 - real ( kind = 8 ) b - real ( kind = 8 ) bj(0:*) - real ( kind = 8 ) bju0 - real ( kind = 8 ) bju1 - real ( kind = 8 ) bjv0 - real ( kind = 8 ) bjv1 - real ( kind = 8 ) bjvl - real ( kind = 8 ) by(0:*) - real ( kind = 8 ) byv0 - real ( kind = 8 ) byv1 - real ( kind = 8 ) byvk - real ( kind = 8 ) ck - real ( kind = 8 ) cs - real ( kind = 8 ) cs0 - real ( kind = 8 ) cs1 - real ( kind = 8 ) dj(0:*) - real ( kind = 8 ) dy(0:*) - real ( kind = 8 ) ec - real ( kind = 8 ) el - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) f2 - real ( kind = 8 ) ga - real ( kind = 8 ) gb - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - integer ( kind = 4 ) l - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) n - real ( kind = 8 ) pi - real ( kind = 8 ) pv0 - real ( kind = 8 ) pv1 - real ( kind = 8 ) px - real ( kind = 8 ) qx - real ( kind = 8 ) r - real ( kind = 8 ) r0 - real ( kind = 8 ) r1 - real ( kind = 8 ) rp - real ( kind = 8 ) rp2 - real ( kind = 8 ) rq - real ( kind = 8 ) sk - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) vg - real ( kind = 8 ) vl - real ( kind = 8 ) vm - real ( kind = 8 ) vv - real ( kind = 8 ) w0 - real ( kind = 8 ) w1 - real ( kind = 8 ) x - real ( kind = 8 ) x2 - real ( kind = 8 ) xk - - el = 0.5772156649015329D+00 - pi = 3.141592653589793D+00 - rp2 = 0.63661977236758D+00 - x2 = x * x - n = int ( v ) - v0 = v - n - - if ( x < 1.0D-100 ) then - - do k = 0, n - bj(k) = 0.0D+00 - dj(k) = 0.0D+00 - by(k) = -1.0D+300 - dy(k) = 1.0D+300 - end do - - if ( v0 == 0.0D+00 ) then - bj(0) = 1.0D+00 - dj(1) = 0.5D+00 - else - dj(0) = 1.0D+300 - end if - vm = v - return - - end if - - if ( x <= 12.0D+00 ) then - - do l = 0, 1 - vl = v0 + l - bjvl = 1.0D+00 - r = 1.0D+00 - do k = 1, 40 - r = -0.25D+00 * r * x2 / ( k * ( k + vl ) ) - bjvl = bjvl + r - if ( abs ( r ) < abs ( bjvl ) * 1.0D-15 ) then - exit - end if - end do - - vg = 1.0D+00 + vl - call gamma ( vg, ga ) - a = ( 0.5D+00 * x ) ** vl / ga - - if ( l == 0 ) then - bjv0 = bjvl * a - else - bjv1 = bjvl * a - end if - - end do - - else - - if ( x < 35.0D+00 ) then - k0 = 11 - else if ( x < 50.0D+00 ) then - k0 = 10 - else - k0 = 8 - end if - - do j = 0, 1 - - vv = 4.0D+00 * ( j + v0 ) * ( j + v0 ) - px = 1.0D+00 - rp = 1.0D+00 - do k = 1, k0 - rp = -0.78125D-02 * rp & - * ( vv - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & - * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - / ( k * ( 2.0D+00 * k - 1.0D+00 ) * x2 ) - px = px + rp - end do - qx = 1.0D+00 - rq = 1.0D+00 - do k = 1, k0 - rq = -0.78125D-02 * rq & - * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - * ( vv - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & - / ( k * ( 2.0D+00 * k + 1.0D+00 ) * x2 ) - qx = qx + rq - end do - qx = 0.125D+00 * ( vv - 1.0D+00 ) * qx / x - xk = x - ( 0.5D+00 * ( j + v0 ) + 0.25D+00 ) * pi - a0 = sqrt ( rp2 / x ) - ck = cos ( xk ) - sk = sin ( xk ) - if ( j == 0 ) then - bjv0 = a0 * ( px * ck - qx * sk ) - byv0 = a0 * ( px * sk + qx * ck ) - else if ( j == 1 ) then - bjv1 = a0 * ( px * ck - qx * sk ) - byv1 = a0 * ( px * sk + qx * ck ) - end if - - end do - - end if - - bj(0) = bjv0 - bj(1) = bjv1 - dj(0) = v0 / x * bj(0) - bj(1) - dj(1) = - ( 1.0D+00 + v0 ) / x * bj(1) + bj(0) - - if ( 2 <= n .and. n <= int ( 0.9D+00 * x ) ) then - f0 = bjv0 - f1 = bjv1 - do k = 2, n - f = 2.0D+00 * ( k + v0 - 1.0D+00 ) / x * f1 - f0 - bj(k) = f - f0 = f1 - f1 = f - end do - else if ( 2 <= n ) then - m = msta1 ( x, 200 ) - if ( m < n ) then - n = m - else - m = msta2 ( x, n, 15 ) - end if - f2 = 0.0D+00 - f1 = 1.0D-100 - do k = m, 0, -1 - f = 2.0D+00 * ( v0 + k + 1.0D+00 ) / x * f1 - f2 - if ( k <= n ) then - bj(k) = f - end if - f2 = f1 - f1 = f - end do - - if ( abs ( bjv1 ) < abs ( bjv0 ) ) then - cs = bjv0 / f - else - cs = bjv1 / f2 - end if - do k = 0, n - bj(k) = cs * bj(k) - end do - end if - - do k = 2, n - dj(k) = - ( k + v0 ) / x * bj(k) + bj(k-1) - end do - - if ( x <= 12.0D+00 ) then - - if ( v0 /= 0.0D+00 ) then - - do l = 0, 1 - - vl = v0 + l - bjvl = 1.0D+00 - r = 1.0D+00 - do k = 1, 40 - r = -0.25D+00 * r * x2 / ( k * ( k - vl ) ) - bjvl = bjvl + r - if ( abs ( r ) < abs ( bjvl ) * 1.0D-15 ) then - exit - end if - end do - - vg = 1.0D+00 - vl - call gamma ( vg, gb ) - b = ( 2.0D+00 / x ) ** vl / gb - - if ( l == 0 ) then - bju0 = bjvl * b - else - bju1 = bjvl * b - end if - - end do - - pv0 = pi * v0 - pv1 = pi * ( 1.0D+00 + v0 ) - byv0 = ( bjv0 * cos ( pv0 ) - bju0 ) / sin ( pv0 ) - byv1 = ( bjv1 * cos ( pv1 ) - bju1 ) / sin ( pv1 ) - - else - - ec = log ( x / 2.0D+00 ) + el - cs0 = 0.0D+00 - w0 = 0.0D+00 - r0 = 1.0D+00 - do k = 1, 30 - w0 = w0 + 1.0D+00 / k - r0 = -0.25D+00 * r0 / ( k * k ) * x2 - cs0 = cs0 + r0 * w0 - end do - byv0 = rp2 * ( ec * bjv0 - cs0 ) - cs1 = 1.0D+00 - w1 = 0.0D+00 - r1 = 1.0D+00 - do k = 1, 30 - w1 = w1 + 1.0D+00 / k - r1 = -0.25D+00 * r1 / ( k * ( k + 1 ) ) * x2 - cs1 = cs1 + r1 * ( 2.0D+00 * w1 + 1.0D+00 / ( k + 1.0D+00 ) ) - end do - byv1 = rp2 * ( ec * bjv1 - 1.0D+00 / x - 0.25D+00 * x * cs1 ) - - end if - - end if - - by(0) = byv0 - by(1) = byv1 - do k = 2, n - byvk = 2.0D+00 * ( v0 + k - 1.0D+00 ) / x * byv1 - byv0 - by(k) = byvk - byv0 = byv1 - byv1 = byvk - end do - - dy(0) = v0 / x * by(0) - by(1) - do k = 1, n - dy(k) = - ( k + v0 ) / x * by(k) + by(k-1) - end do - - vm = n + v0 - - return -end -subroutine jyzo ( n, nt, rj0, rj1, ry0, ry1 ) - -!*****************************************************************************80 -! -!! JYZO computes the zeros of Bessel functions Jn(x), Yn(x) and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 28 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of the Bessel functions. -! -! Input, integer ( kind = 4 ) NT, the number of zeros. -! -! Output, real ( kind = 8 ) RJ0(NT), RJ1(NT), RY0(NT), RY1(NT), the zeros -! of Jn(x), Jn'(x), Yn(x), Yn'(x). -! - implicit none - - integer ( kind = 4 ) nt - - real ( kind = 8 ) bjn - real ( kind = 8 ) byn - real ( kind = 8 ) djn - real ( kind = 8 ) dyn - real ( kind = 8 ) fjn - real ( kind = 8 ) fyn - integer ( kind = 4 ) l - integer ( kind = 4 ) n - real ( kind = 8 ) n_r8 - real ( kind = 8 ) rj0(nt) - real ( kind = 8 ) rj1(nt) - real ( kind = 8 ) ry0(nt) - real ( kind = 8 ) ry1(nt) - real ( kind = 8 ) x - real ( kind = 8 ) x0 - - n_r8 = real ( n, kind = 8 ) - - if ( n <= 20 ) then - x = 2.82141D+00 + 1.15859D+00 * n_r8 - else - x = n + 1.85576D+00 * n_r8 ** 0.33333D+00 & - + 1.03315D+00 / n_r8 ** 0.33333D+00 - end if - - l = 0 - - do - - x0 = x - call jyndd ( n, x, bjn, djn, fjn, byn, dyn, fyn ) - x = x - bjn / djn - - if ( 1.0D-09 < abs ( x - x0 ) ) then - cycle - end if - - l = l + 1 - rj0(l) = x - x = x + 3.1416D+00 + ( 0.0972D+00 + 0.0679D+00 * n_r8 & - - 0.000354D+00 * n_r8 ** 2 ) / l - - if ( nt <= l ) then - exit - end if - - end do - - if ( n <= 20 ) then - x = 0.961587D+00 + 1.07703D+00 * n_r8 - else - x = n_r8 + 0.80861D+00 * n_r8 ** 0.33333D+00 & - + 0.07249D+00 / n_r8 ** 0.33333D+00 - end if - - if ( n == 0 ) then - x = 3.8317D+00 - end if - - l = 0 - - do - - x0 = x - call jyndd ( n, x, bjn, djn, fjn, byn, dyn, fyn ) - x = x - djn / fjn - if ( 1.0D-09 < abs ( x - x0 ) ) then - cycle - end if - l = l + 1 - rj1(l) = x - x = x + 3.1416D+00 + ( 0.4955D+00 + 0.0915D+00 * n_r8 & - - 0.000435D+00 * n_r8 ** 2 ) / l - - if ( nt <= l ) then - exit - end if - - end do - - if ( n <= 20 ) then - x = 1.19477D+00 + 1.08933D+00 * n_r8 - else - x = n_r8 + 0.93158D+00 * n_r8 ** 0.33333D+00 & - + 0.26035D+00 / n_r8 ** 0.33333D+00 - end if - - l = 0 - - do - - x0 = x - call jyndd ( n, x, bjn, djn, fjn, byn, dyn, fyn ) - x = x - byn / dyn - - if ( 1.0D-09 < abs ( x - x0 ) ) then - cycle - end if - - l = l + 1 - ry0(l) = x - x = x + 3.1416D+00 + ( 0.312D+00 + 0.0852D+00 * n_r8 & - - 0.000403D+00 * n_r8 ** 2 ) / l - - if ( nt <= l ) then - exit - end if - - end do - - if ( n <= 20 ) then - x = 2.67257D+00 + 1.16099D+00 * n_r8 - else - x = n_r8 + 1.8211D+00 * n_r8 ** 0.33333D+00 & - + 0.94001D+00 / n_r8 ** 0.33333D+00 - end if - - l = 0 - - do - - x0 = x - call jyndd ( n, x, bjn, djn, fjn, byn, dyn, fyn ) - x = x - dyn / fyn - - if ( 1.0D-09 < abs ( x - x0 ) ) then - cycle - end if - - l = l + 1 - ry1(l) = x - x = x + 3.1416D+00 + ( 0.197D+00 + 0.0643D+00 * n_r8 & - -0.000286D+00 * n_r8 ** 2 ) / l - - if ( nt <= l ) then - exit - end if - - end do - - return -end -subroutine klvna ( x, ber, bei, ger, gei, der, dei, her, hei ) - -!*****************************************************************************80 -! -!! KLVNA: Kelvin functions ber(x), bei(x), ker(x), and kei(x), and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 03 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) BER, BEI, GER, GEI, DER, DEI, HER, HEI, -! the values of ber x, bei x, ker x, kei x, ber'x, bei'x, ker'x, kei'x. -! - implicit none - - real ( kind = 8 ) bei - real ( kind = 8 ) ber - real ( kind = 8 ) cn0 - real ( kind = 8 ) cp0 - real ( kind = 8 ) cs - real ( kind = 8 ) dei - real ( kind = 8 ) der - real ( kind = 8 ) el - real ( kind = 8 ) eps - real ( kind = 8 ) fac - real ( kind = 8 ) gei - real ( kind = 8 ) ger - real ( kind = 8 ) gs - real ( kind = 8 ) hei - real ( kind = 8 ) her - integer ( kind = 4 ) k - integer ( kind = 4 ) km - integer ( kind = 4 ) m - real ( kind = 8 ) pi - real ( kind = 8 ) pn0 - real ( kind = 8 ) pn1 - real ( kind = 8 ) pp0 - real ( kind = 8 ) pp1 - real ( kind = 8 ) qn0 - real ( kind = 8 ) qn1 - real ( kind = 8 ) qp0 - real ( kind = 8 ) qp1 - real ( kind = 8 ) r - real ( kind = 8 ) r0 - real ( kind = 8 ) r1 - real ( kind = 8 ) rc - real ( kind = 8 ) rs - real ( kind = 8 ) sn0 - real ( kind = 8 ) sp0 - real ( kind = 8 ) ss - real ( kind = 8 ) x - real ( kind = 8 ) x2 - real ( kind = 8 ) x4 - real ( kind = 8 ) xc1 - real ( kind = 8 ) xc2 - real ( kind = 8 ) xd - real ( kind = 8 ) xe1 - real ( kind = 8 ) xe2 - real ( kind = 8 ) xt - - pi = 3.141592653589793D+00 - el = 0.5772156649015329D+00 - eps = 1.0D-15 - - if ( x == 0.0D+00 ) then - ber = 1.0D+00 - bei = 0.0D+00 - ger = 1.0D+300 - gei = -0.25D+00 * pi - der = 0.0D+00 - dei = 0.0D+00 - her = -1.0D+300 - hei = 0.0D+00 - return - end if - - x2 = 0.25D+00 * x * x - x4 = x2 * x2 - - if ( abs ( x ) < 10.0D+00 ) then - - ber = 1.0D+00 - r = 1.0D+00 - do m = 1, 60 - r = -0.25D+00 * r / ( m * m ) / ( 2.0D+00 * m - 1.0D+00 ) ** 2 * x4 - ber = ber + r - if ( abs ( r ) < abs ( ber ) * eps ) then - exit - end if - end do - - bei = x2 - r = x2 - do m = 1, 60 - r = -0.25D+00 * r / ( m * m ) / ( 2.0D+00 * m + 1.0D+00 ) ** 2 * x4 - bei = bei + r - if ( abs ( r ) < abs ( bei ) * eps ) then - exit - end if - end do - - ger = - ( log ( x / 2.0D+00 ) + el ) * ber + 0.25D+00 * pi * bei - r = 1.0D+00 - gs = 0.0D+00 - do m = 1, 60 - r = -0.25D+00 * r / ( m * m ) / ( 2.0D+00 * m - 1.0D+00 ) ** 2 * x4 - gs = gs + 1.0D+00 / ( 2.0D+00 * m - 1.0D+00 ) + 1.0D+00 / ( 2.0D+00 * m ) - ger = ger + r * gs - if ( abs ( r * gs ) < abs ( ger ) * eps ) then - exit - end if - end do - - gei = x2 - ( log ( x / 2.0D+00 ) + el ) * bei - 0.25D+00 * pi * ber - r = x2 - gs = 1.0D+00 - do m = 1, 60 - r = -0.25D+00 * r / ( m * m ) / ( 2.0D+00 * m + 1.0D+00 ) ** 2 * x4 - gs = gs + 1.0D+00 / ( 2.0D+00 * m ) + 1.0D+00 / ( 2.0D+00 * m + 1.0D+00 ) - gei = gei + r * gs - if ( abs ( r * gs ) < abs ( gei ) * eps ) then - exit - end if - end do - - der = -0.25D+00 * x * x2 - r = der - do m = 1, 60 - r = -0.25D+00 * r / m / ( m + 1.0D+00 ) & - / ( 2.0D+00 * m + 1.0D+00 ) ** 2 * x4 - der = der + r - if ( abs ( r ) < abs ( der ) * eps ) then - exit - end if - end do - - dei = 0.5D+00 * x - r = dei - do m = 1, 60 - r = -0.25D+00 * r / ( m * m ) / ( 2.0D+00 * m - 1.0D+00 ) & - / ( 2.0D+00 * m + 1.0D+00 ) * x4 - dei = dei + r - if ( abs ( r ) < abs ( dei ) * eps ) then - exit - end if - end do - - r = -0.25D+00 * x * x2 - gs = 1.5D+00 - her = 1.5D+00 * r - ber / x & - - ( log ( x / 2.0D+00 ) + el ) * der + 0.25D+00 * pi * dei - do m = 1, 60 - r = -0.25D+00 * r / m / ( m + 1.0D+00 ) & - / ( 2.0D+00 * m + 1.0D+00 ) ** 2 * x4 - gs = gs + 1.0D+00 / ( 2 * m + 1.0D+00 ) + 1.0D+00 & - / ( 2 * m + 2.0D+00 ) - her = her + r * gs - if ( abs ( r * gs ) < abs ( her ) * eps ) then - exit - end if - end do - - r = 0.5D+00 * x - gs = 1.0D+00 - hei = 0.5D+00 * x - bei / x & - - ( log ( x / 2.0D+00 ) + el ) * dei - 0.25D+00 * pi * der - do m = 1, 60 - r = -0.25D+00 * r / ( m * m ) / ( 2 * m - 1.0D+00 ) & - / ( 2 * m + 1.0D+00 ) * x4 - gs = gs + 1.0D+00 / ( 2.0D+00 * m ) + 1.0D+00 & - / ( 2 * m + 1.0D+00 ) - hei = hei + r * gs - if ( abs ( r * gs ) < abs ( hei ) * eps ) then - return - end if - end do - - else - - pp0 = 1.0D+00 - pn0 = 1.0D+00 - qp0 = 0.0D+00 - qn0 = 0.0D+00 - r0 = 1.0D+00 - - if ( abs ( x ) < 40.0D+00 ) then - km = 18 - else - km = 10 - end if - - fac = 1.0D+00 - do k = 1, km - fac = -fac - xt = 0.25D+00 * k * pi - int ( 0.125D+00 * k ) * 2.0D+00 * pi - cs = cos ( xt ) - ss = sin ( xt ) - r0 = 0.125D+00 * r0 * ( 2.0D+00 * k - 1.0D+00 ) ** 2 / k / x - rc = r0 * cs - rs = r0 * ss - pp0 = pp0 + rc - pn0 = pn0 + fac * rc - qp0 = qp0 + rs - qn0 = qn0 + fac * rs - end do - - xd = x / sqrt (2.0D+00 ) - xe1 = exp ( xd ) - xe2 = exp ( - xd ) - xc1 = 1.0D+00 / sqrt ( 2.0D+00 * pi * x ) - xc2 = sqrt ( 0.5D+00 * pi / x ) - cp0 = cos ( xd + 0.125D+00 * pi ) - cn0 = cos ( xd - 0.125D+00 * pi ) - sp0 = sin ( xd + 0.125D+00 * pi ) - sn0 = sin ( xd - 0.125D+00 * pi ) - ger = xc2 * xe2 * ( pn0 * cp0 - qn0 * sp0 ) - gei = xc2 * xe2 * ( -pn0 * sp0 - qn0 * cp0 ) - ber = xc1 * xe1 * ( pp0 * cn0 + qp0 * sn0 ) - gei / pi - bei = xc1 * xe1 * ( pp0 * sn0 - qp0 * cn0 ) + ger / pi - pp1 = 1.0D+00 - pn1 = 1.0D+00 - qp1 = 0.0D+00 - qn1 = 0.0D+00 - r1 = 1.0D+00 - fac = 1.0D+00 - - do k = 1, km - fac = -fac - xt = 0.25D+00 * k * pi - int ( 0.125D+00 * k ) * 2.0D+00 * pi - cs = cos ( xt ) - ss = sin ( xt ) - r1 = 0.125D+00 * r1 & - * ( 4.0D+00 - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / k / x - rc = r1 * cs - rs = r1 * ss - pp1 = pp1 + fac * rc - pn1 = pn1 + rc - qp1 = qp1 + fac * rs - qn1 = qn1 + rs - end do - - her = xc2 * xe2 * ( - pn1 * cn0 + qn1 * sn0 ) - hei = xc2 * xe2 * ( pn1 * sn0 + qn1 * cn0 ) - der = xc1 * xe1 * ( pp1 * cp0 + qp1 * sp0 ) - hei / pi - dei = xc1 * xe1 * ( pp1 * sp0 - qp1 * cp0 ) + her / pi - - end if - - return -end -subroutine klvnb ( x, ber, bei, ger, gei, der, dei, her, hei ) - -!*****************************************************************************80 -! -!! KLVNB: Kelvin functions ber(x), bei(x), ker(x), and kei(x), and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 03 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) BER, BEI, GER, GEI, DER, DEI, HER, HEI, -! the values of ber x, bei x, ker x, kei x, ber'x, bei'x, ker'x, kei'x. -! - implicit none - - real ( kind = 8 ) bei - real ( kind = 8 ) ber - real ( kind = 8 ) csn - real ( kind = 8 ) csp - real ( kind = 8 ) dei - real ( kind = 8 ) der - real ( kind = 8 ) fxi - real ( kind = 8 ) fxr - real ( kind = 8 ) gei - real ( kind = 8 ) ger - real ( kind = 8 ) hei - real ( kind = 8 ) her - integer ( kind = 4 ) l - real ( kind = 8 ) pi - real ( kind = 8 ) pni - real ( kind = 8 ) pnr - real ( kind = 8 ) ppi - real ( kind = 8 ) ppr - real ( kind = 8 ) ssn - real ( kind = 8 ) ssp - real ( kind = 8 ) t - real ( kind = 8 ) t2 - real ( kind = 8 ) tni - real ( kind = 8 ) tnr - real ( kind = 8 ) tpi - real ( kind = 8 ) tpr - real ( kind = 8 ) u - real ( kind = 8 ) v - real ( kind = 8 ) x - real ( kind = 8 ) yc1 - real ( kind = 8 ) yc2 - real ( kind = 8 ) ye1 - real ( kind = 8 ) ye2 - real ( kind = 8 ) yd - - pi = 3.141592653589793D+00 - - if ( x == 0.0D+00 ) then - - ber = 1.0D+00 - bei = 0.0D+00 - ger = 1.0D+300 - gei = -0.25D+00 * pi - der = 0.0D+00 - dei = 0.0D+00 - her = -1.0D+300 - hei = 0.0D+00 - - else if ( x < 8.0D+00 ) then - - t = x / 8.0D+00 - t2 = t * t - u = t2 * t2 - - ber = (((((( & - - 0.901D-05 * u & - + 0.122552D-02 ) * u & - - 0.08349609D+00 ) * u & - + 2.64191397D+00 ) * u & - - 32.36345652D+00 ) * u & - + 113.77777774D+00 ) * u & - - 64.0D+00 ) * u & - + 1.0D+00 - - bei = t * t * (((((( & - 0.11346D-03 * u & - - 0.01103667D+00 ) * u & - + 0.52185615D+00 ) * u & - - 10.56765779D+00 ) * u & - + 72.81777742D+00 ) * u & - - 113.77777774D+00 ) * u & - + 16.0D+00 ) - - ger = (((((( & - - 0.2458D-04 * u & - + 0.309699D-02 ) * u & - - 0.19636347D+00 ) * u & - + 5.65539121D+00 ) * u & - - 60.60977451D+00 ) * u & - + 171.36272133D+00 ) * u & - - 59.05819744D+00 ) * u & - - 0.57721566D+00 - - ger = ger - log ( 0.5D+00 * x ) * ber + 0.25D+00 * pi * bei - - gei = t2 * (((((( & - 0.29532D-03 * u & - - 0.02695875D+00 ) * u & - + 1.17509064D+00 ) * u & - - 21.30060904D+00 ) * u & - + 124.2356965D+00 ) * u & - - 142.91827687D+00 ) * u & - + 6.76454936D+00 ) - - gei = gei - log ( 0.5D+00 * x ) * bei - 0.25D+00 * pi * ber - - der = x * t2 * (((((( & - - 0.394D-05 * u & - + 0.45957D-03 ) * u & - - 0.02609253D+00 ) * u & - + 0.66047849D+00 ) * u & - - 6.0681481D+00 ) * u & - + 14.22222222D+00 ) * u & - - 4.0D+00 ) - - dei = x * (((((( & - 0.4609D-04 * u & - - 0.379386D-02 ) * u & - + 0.14677204D+00 ) * u & - - 2.31167514D+00 ) * u & - + 11.37777772D+00 ) * u & - - 10.66666666D+00 ) * u & - + 0.5D+00 ) - - her = x * t2 * (((((( & - - 0.1075D-04 * u & - + 0.116137D-02 ) * u & - - 0.06136358D+00 ) * u & - + 1.4138478D+00 ) * u & - - 11.36433272D+00 ) * u & - + 21.42034017D+00 ) * u & - - 3.69113734D+00 ) - - her = her - log ( 0.5D+00 * x ) * der - ber / x & - + 0.25D+00 * pi * dei - - hei = x * (((((( & - 0.11997D-03 * u & - - 0.926707D-02 ) * u & - + 0.33049424D+00 ) * u & - - 4.65950823D+00 ) * u & - + 19.41182758D+00 ) * u & - - 13.39858846D+00 ) * u & - + 0.21139217D+00 ) - - hei = hei - log ( 0.5D+00 * x ) * dei - bei / x & - - 0.25D+00 * pi * der - - else - - t = 8.0D+00 / x - - do l = 1, 2 - - v = ( -1.0D+00 ) ** l * t - - tpr = (((( & - 0.6D-06 * v & - - 0.34D-05 ) * v & - - 0.252D-04 ) * v & - - 0.906D-04 ) * v * v & - + 0.0110486D+00 ) * v - - tpi = (((( & - 0.19D-05 * v & - + 0.51D-05 ) * v * v & - - 0.901D-04 ) * v & - - 0.9765D-03 ) * v & - - 0.0110485D+00 ) * v & - - 0.3926991D+00 - - if ( l == 1 ) then - tnr = tpr - tni = tpi - end if - - end do - - yd = x / sqrt ( 2.0D+00 ) - ye1 = exp ( yd + tpr ) - ye2 = exp ( - yd + tnr ) - yc1 = 1.0D+00 / sqrt ( 2.0D+00 * pi * x ) - yc2 = sqrt ( pi / ( 2.0D+00 * x ) ) - csp = cos ( yd + tpi ) - ssp = sin ( yd + tpi ) - csn = cos ( - yd + tni ) - ssn = sin ( - yd + tni ) - ger = yc2 * ye2 * csn - gei = yc2 * ye2 * ssn - fxr = yc1 * ye1 * csp - fxi = yc1 * ye1 * ssp - ber = fxr - gei / pi - bei = fxi + ger / pi - - do l = 1, 2 - - v = ( -1.0D+00 ) ** l * t - - ppr = ((((( & - 0.16D-05 * v & - + 0.117D-04 ) * v & - + 0.346D-04 ) * v & - + 0.5D-06 ) * v & - - 0.13813D-02 ) * v & - - 0.0625001D+00 ) * v & - + 0.7071068D+00 - - ppi = ((((( & - - 0.32D-05 * v & - - 0.24D-05 ) * v & - + 0.338D-04 ) * v & - + 0.2452D-03 ) * v & - + 0.13811D-02 ) * v & - - 0.1D-06 ) * v & - + 0.7071068D+00 - - if ( l == 1 ) then - pnr = ppr - pni = ppi - end if - - end do - - her = gei * pni - ger * pnr - hei = - ( gei * pnr + ger * pni ) - der = fxr * ppr - fxi * ppi - hei / pi - dei = fxi * ppr + fxr * ppi + her / pi - - end if - - return -end -subroutine klvnzo ( nt, kd, zo ) - -!*****************************************************************************80 -! -!! KLVNZO computes zeros of the Kelvin functions. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 15 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) NT, the number of zeros. -! -! Input, integer ( kind = 4 ) KD, the function code. -! 1 for ber x, -! 2 for bei x, -! 3 for ker x, -! 4 for kei x, -! 5 for ber' x, -! 6 for bei' x, -! 7 for ker' x, -! 8 for kei' x. -! -! Output, real ( kind = 8 ) ZO(NT), the zeros of the given Kelvin function. -! - implicit none - - integer ( kind = 4 ) nt - - real ( kind = 8 ) bei - real ( kind = 8 ) ber - real ( kind = 8 ) ddi - real ( kind = 8 ) ddr - real ( kind = 8 ) dei - real ( kind = 8 ) der - real ( kind = 8 ) gdi - real ( kind = 8 ) gdr - real ( kind = 8 ) gei - real ( kind = 8 ) ger - real ( kind = 8 ) hei - real ( kind = 8 ) her - integer ( kind = 4 ) kd - integer ( kind = 4 ) m - real ( kind = 8 ) rt - real ( kind = 8 ) rt0(8) - real ( kind = 8 ) zo(nt) - - rt0(1) = 2.84891D+00 - rt0(2) = 5.02622D+00 - rt0(3) = 1.71854D+00 - rt0(4) = 3.91467D+00 - rt0(5) = 6.03871D+00 - rt0(6) = 3.77268D+00 - rt0(7) = 2.66584D+00 - rt0(8) = 4.93181D+00 - - rt = rt0(kd) - - do m = 1, nt - - do - - call klvna ( rt, ber, bei, ger, gei, der, dei, her, hei ) - - if ( kd == 1 ) then - rt = rt - ber / der - else if ( kd == 2 ) then - rt = rt - bei / dei - else if ( kd == 3 ) then - rt = rt - ger / her - else if ( kd == 4 ) then - rt = rt - gei / hei - else if ( kd == 5 ) then - ddr = - bei - der / rt - rt = rt - der / ddr - else if ( kd == 6 ) then - ddi = ber - dei / rt - rt = rt - dei / ddi - else if ( kd == 7 ) then - gdr = - gei - her / rt - rt = rt - her / gdr - else - gdi = ger - hei / rt - rt = rt - hei / gdi - end if - - if ( abs ( rt - rt0(kd) ) <= 5.0D-10 ) then - exit - end if - - rt0(kd) = rt - - end do - - zo(m) = rt - rt = rt + 4.44D+00 - - end do - - return -end -subroutine kmn ( m, n, c, cv, kd, df, dn, ck1, ck2 ) - -!*****************************************************************************80 -! -!! KMN: expansion coefficients of prolate or oblate spheroidal functions. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 02 August 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... -! -! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... -! -! Input, real ( kind = 8 ) C, spheroidal parameter. -! -! Input, real ( kind = 8 ) CV, the characteristic value. -! -! Input, integer ( kind = 4 ) KD, the function code. -! 1, the prolate function. -! -1, the oblate function. -! -! Input, real ( kind = 8 ) DF(*), the expansion coefficients. -! - implicit none - - real ( kind = 8 ) c - real ( kind = 8 ) ck1 - real ( kind = 8 ) ck2 - real ( kind = 8 ) cs - real ( kind = 8 ) cv - real ( kind = 8 ) df(200) - real ( kind = 8 ) dn(200) - real ( kind = 8 ) dnp - real ( kind = 8 ) g0 - real ( kind = 8 ) gk0 - real ( kind = 8 ) gk1 - real ( kind = 8 ) gk2 - real ( kind = 8 ) gk3 - integer ( kind = 4 ) i - integer ( kind = 4 ) ip - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) kd - integer ( kind = 4 ) l - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nm - integer ( kind = 4 ) nm1 - integer ( kind = 4 ) nn - real ( kind = 8 ) r - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) r3 - real ( kind = 8 ) r4 - real ( kind = 8 ) r5 - real ( kind = 8 ) rk(200) - real ( kind = 8 ) sa0 - real ( kind = 8 ) sb0 - real ( kind = 8 ) su0 - real ( kind = 8 ) sw - real ( kind = 8 ) t - real ( kind = 8 ) tp(200) - real ( kind = 8 ) u(200) - real ( kind = 8 ) v(200) - real ( kind = 8 ) w(200) - - nm = 25 + int ( 0.5D+00 * ( n - m ) + c ) - nn = nm + m - cs = c * c * kd - - if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then - ip = 0 - else - ip = 1 - end if - - do i = 1, nn + 3 - - if ( ip == 0 ) then - k = - 2 * ( i - 1 ) - else - k = - ( 2 * i - 3 ) - end if - - gk0 = 2.0D+00 * m + k - gk1 = ( m + k ) * ( m + k + 1.0D+00 ) - gk2 = 2.0D+00 * ( m + k ) - 1.0D+00 - gk3 = 2.0D+00 * ( m + k ) + 3.0D+00 - u(i) = gk0 * ( gk0 - 1.0D+00 ) * cs / ( gk2 * ( gk2 + 2.0D+00 ) ) - v(i) = gk1 - cv + ( 2.0D+00 * ( gk1 - m * m ) - 1.0D+00 ) * cs & - / ( gk2 * gk3 ) - w(i) = ( k + 1.0D+00 ) * ( k + 2.0D+00 ) * cs / ( ( gk2 + 2.0D+00 ) * gk3 ) - - end do - - do k = 1, m - t = v(m+1) - do l = 0, m - k - 1 - t = v(m-l) - w(m-l+1) * u(m-l) / t - end do - rk(k) = -u(k) / t - end do - - r = 1.0D+00 - do k = 1, m - r = r * rk(k) - dn(k) = df(1) * r - end do - - tp(nn) = v(nn+1) - do k = nn - 1, m + 1,-1 - tp(k) = v(k+1) - w(k+2) * u(k+1) / tp(k+1) - if ( m + 1 < k ) then - rk(k) = -u(k) / tp(k) - end if - end do - - if ( m == 0 ) then - dnp = df(1) - else - dnp = dn(m) - end if - - dn(m+1) = ( - 1.0D+00 ) ** ip * dnp * cs & - / ( ( 2.0D+00 * m - 1.0D+00 ) & - * ( 2.0D+00 * m + 1.0D+00 - 4.0D+00 * ip ) * tp(m+1) ) - do k = m + 2, nn - dn(k) = rk(k) * dn(k-1) - end do - - r1 = 1.0D+00 - do j = 1, ( n + m + ip ) / 2 - r1 = r1 * ( j + 0.5D+00 * ( n + m + ip ) ) - end do - nm1 = ( n - m ) / 2 - r = 1.0D+00 - do j = 1, 2 * m + ip - r = r * j - end do - su0 = r * df(1) - - do k = 2, nm - r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & - / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) - su0 = su0 + r * df(k) - if ( nm1 < k .and. & - abs ( ( su0 - sw ) / su0 ) < 1.0D-14 ) then - exit - end if - sw = su0 - end do - - if ( kd /= 1 ) then - - r2 = 1.0D+00 - do j = 1,m - r2 = 2.0D+00 * c * r2 * j - end do - r3 = 1.0D+00 - do j = 1, ( n - m - ip ) / 2 - r3 = r3 * j - end do - sa0 = ( 2.0D+00 * ( m + ip ) + 1.0D+00 ) * r1 & - / ( 2.0D+00 ** n * c ** ip * r2 * r3 * df(1) ) - ck1 = sa0 * su0 - - if ( kd == -1 ) then - return - end if - - end if - - r4 = 1.0D+00 - do j = 1, ( n - m - ip ) / 2 - r4 = 4.0D+00 * r4 * j - end do - r5 = 1.0D+00 - do j = 1, m - r5 = r5 * ( j + m ) / c - end do - - if ( m == 0 ) then - g0 = df(1) - else - g0 = dn(m) - end if - - sb0 = ( ip + 1.0D+00 ) * c ** ( ip + 1 ) & - / ( 2.0D+00 * ip * ( m - 2.0D+00 ) + 1.0D+00 ) & - / ( 2.0D+00 * m - 1.0D+00 ) - - ck2 = ( -1 ) ** ip * sb0 * r4 * r5 * g0 / r1 * su0 - - return -end -subroutine lagzo ( n, x, w ) - -!*****************************************************************************80 -! -!! LAGZO computes zeros of the Laguerre polynomial, and integration weights. -! -! Discussion: -! -! This procedure computes the zeros of Laguerre polynomial Ln(x) in the -! interval [0,ì], and the corresponding weighting coefficients for -! Gauss-Laguerre integration. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 07 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of the Laguerre polynomial. -! -! Output, real ( kind = 8 ) X(N), the zeros of the Laguerre polynomial. -! -! Output, real ( kind = 8 ) W(N), the weighting coefficients. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) fd - real ( kind = 8 ) gd - real ( kind = 8 ) hn - integer ( kind = 4 ) i - integer ( kind = 4 ) it - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) nr - real ( kind = 8 ) p - real ( kind = 8 ) pd - real ( kind = 8 ) pf - real ( kind = 8 ) q - real ( kind = 8 ) w(n) - real ( kind = 8 ) wp - real ( kind = 8 ) x(n) - real ( kind = 8 ) z - real ( kind = 8 ) z0 - - hn = 1.0D+00 / real ( n, kind = 8 ) - - do nr = 1, n - - if ( nr == 1 ) then - z = hn - else - z = x(nr-1) + hn * nr ** 1.27D+00 - end if - - it = 0 - - do - - it = it + 1 - z0 = z - p = 1.0D+00 - do i = 1, nr - 1 - p = p * ( z - x(i) ) - end do - - f0 = 1.0D+00 - f1 = 1.0D+00 - z - do k = 2, n - pf = (( 2.0D+00 * k - 1.0D+00 - z ) * f1 & - - ( k - 1.0D+00 ) * f0 ) / k - pd = k / z * ( pf - f1 ) - f0 = f1 - f1 = pf - end do - - fd = pf / p - - q = 0.0D+00 - do i = 1, nr - 1 - wp = 1.0D+00 - do j = 1, nr - 1 - if ( j /= i ) then - wp = wp * ( z - x(j) ) - end if - end do - q = q + wp - end do - - gd = ( pd - q * fd ) / p - z = z - fd / gd - - if ( 40 < it .or. abs ( ( z - z0 ) / z ) <= 1.0D-15 ) then - exit - end if - - end do - - x(nr) = z - w(nr) = 1.0D+00 / ( z * pd * pd ) - - end do - - return -end -subroutine lamn ( n, x, nm, bl, dl ) - -!*****************************************************************************80 -! -!! LAMN computes lambda functions and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 14 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, real ( kind = 8 ) BL(0:N), DL(0:N), the -! value of the lambda function and its derivative of orders 0 through N. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) bg - real ( kind = 8 ) bk - real ( kind = 8 ) bl(0:n) - real ( kind = 8 ) bs - real ( kind = 8 ) dl(0:n) - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - integer ( kind = 4 ) i - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - real ( kind = 8 ) r - real ( kind = 8 ) r0 - real ( kind = 8 ) uk - real ( kind = 8 ) x - real ( kind = 8 ) x2 - - nm = n - - if ( abs ( x ) < 1.0D-100 ) then - do k = 0, n - bl(k) = 0.0D+00 - dl(k) = 0.0D+00 - end do - bl(0) = 1.0D+00 - dl(1) = 0.5D+00 - return - end if - - if ( x <= 12.0D+00 ) then - - x2 = x * x - - do k = 0, n - bk = 1.0D+00 - r = 1.0D+00 - do i = 1, 50 - r = -0.25D+00 * r * x2 / ( i * ( i + k ) ) - bk = bk + r - if ( abs ( r ) < abs ( bk ) * 1.0D-15 ) then - exit - end if - end do - - bl(k) = bk - if ( 1 <= k ) then - dl(k-1) = - 0.5D+00 * x / k * bk - end if - - end do - - uk = 1.0D+00 - r = 1.0D+00 - do i = 1, 50 - r = -0.25D+00 * r * x2 / ( i * ( i + n + 1.0D+00 ) ) - uk = uk + r - if ( abs ( r ) < abs ( uk ) * 1.0D-15 ) then - exit - end if - end do - - dl(n) = -0.5D+00 * x / ( n + 1.0D+00 ) * uk - return - - end if - - if ( n == 0 ) then - nm = 1 - end if - - m = msta1 ( x, 200 ) - - if ( m < nm ) then - nm = m - else - m = msta2 ( x, nm, 15 ) - end if - - bs = 0.0D+00 - f0 = 0.0D+00 - f1 = 1.0D-100 - do k = m, 0, -1 - f = 2.0D+00 * ( k + 1.0D+00 ) * f1 / x - f0 - if ( k <= nm ) then - bl(k) = f - end if - if ( k == 2 * int ( k / 2 ) ) then - bs = bs + 2.0D+00 * f - end if - f0 = f1 - f1 = f - end do - - bg = bs - f - do k = 0, nm - bl(k) = bl(k) / bg - end do - - r0 = 1.0D+00 - do k = 1, nm - r0 = 2.0D+00 * r0 * k / x - bl(k) = r0 * bl(k) - end do - - dl(0) = -0.5D+00 * x * bl(1) - do k = 1, nm - dl(k) = 2.0D+00 * k / x * ( bl(k-1) - bl(k) ) - end do - - return -end -subroutine lamv ( v, x, vm, vl, dl ) - -!*****************************************************************************80 -! -!! LAMV computes lambda functions and derivatives of arbitrary order. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 31 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) VM, the highest order computed. -! -! Output, real ( kind = 8 ) VL(0:*), DL(0:*), the Lambda function and -! derivative, of orders N+V0. -! - implicit none - - real ( kind = 8 ) v - - real ( kind = 8 ) a0 - real ( kind = 8 ) bjv0 - real ( kind = 8 ) bjv1 - real ( kind = 8 ) bk - real ( kind = 8 ) ck - real ( kind = 8 ) cs - real ( kind = 8 ) dl(0:int(v)) - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) f2 - real ( kind = 8 ) fac - real ( kind = 8 ) ga - integer ( kind = 4 ) i - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) k0 - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) n - real ( kind = 8 ) pi - real ( kind = 8 ) px - real ( kind = 8 ) qx - real ( kind = 8 ) r - real ( kind = 8 ) r0 - real ( kind = 8 ) rc - real ( kind = 8 ) rp - real ( kind = 8 ) rp2 - real ( kind = 8 ) rq - real ( kind = 8 ) sk - real ( kind = 8 ) uk - real ( kind = 8 ) v0 - real ( kind = 8 ) vk - real ( kind = 8 ) vl(0:int(v)) - real ( kind = 8 ) vm - real ( kind = 8 ) vv - real ( kind = 8 ) x - real ( kind = 8 ) x2 - real ( kind = 8 ) xk - - pi = 3.141592653589793D+00 - rp2 = 0.63661977236758D+00 - x = abs ( x ) - x2 = x * x - n = int ( v ) - v0 = v - n - vm = v - - if ( x <= 12.0D+00 ) then - - do k = 0, n - - vk = v0 + k - bk = 1.0D+00 - r = 1.0D+00 - - do i = 1, 50 - r = -0.25D+00 * r * x2 / ( i * ( i + vk ) ) - bk = bk + r - if ( abs ( r ) < abs ( bk ) * 1.0D-15 ) then - exit - end if - end do - - vl(k) = bk - uk = 1.0D+00 - r = 1.0D+00 - do i = 1, 50 - r = -0.25D+00 * r * x2 / ( i * ( i + vk + 1.0D+00 )) - uk = uk + r - if ( abs ( r ) < abs ( uk ) * 1.0D-15 ) then - exit - end if - end do - - dl(k) = - 0.5D+00 * x / ( vk + 1.0D+00 ) * uk - - end do - - return - - end if - - if ( x < 35.0D+00 ) then - k0 = 11 - else if ( x < 50.0D+00 ) then - k0 = 10 - else - k0 = 8 - end if - - do j = 0, 1 - vv = 4.0D+00 * ( j + v0 ) * ( j + v0 ) - px = 1.0D+00 - rp = 1.0D+00 - do k = 1, k0 - rp = - 0.78125D-02 * rp * ( vv - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & - * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - / ( k * ( 2.0 * k - 1.0D+00 ) * x2 ) - px = px + rp - end do - qx = 1.0D+00 - rq = 1.0D+00 - do k = 1, k0 - rq = - 0.78125D-02 * rq * ( vv - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - * ( vv - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & - / ( k * ( 2.0D+00 * k + 1.0D+00 ) * x2 ) - qx = qx + rq - end do - qx = 0.125D+00 * ( vv - 1.0D+00 ) * qx / x - xk = x - ( 0.5D+00 * ( j + v0 ) + 0.25D+00 ) * pi - a0 = sqrt ( rp2 / x ) - ck = cos ( xk ) - sk = sin ( xk ) - if ( j == 0 ) then - bjv0 = a0 * ( px * ck - qx * sk ) - else - bjv1 = a0 * ( px * ck - qx * sk ) - end if - end do - - if ( v0 == 0.0D+00 ) then - ga = 1.0D+00 - else - call gam0 ( v0, ga ) - ga = v0 * ga - end if - - fac = ( 2.0D+00 / x ) ** v0 * ga - vl(0) = bjv0 - dl(0) = - bjv1 + v0 / x * bjv0 - vl(1) = bjv1 - dl(1) = bjv0 - ( 1.0D+00 + v0 ) / x * bjv1 - r0 = 2.0D+00 * ( 1.0D+00 + v0 ) / x - - if ( n <= 1 ) then - vl(0) = fac * vl(0) - dl(0) = fac * dl(0) - v0 / x * vl(0) - vl(1) = fac * r0 * vl(1) - dl(1) = fac * r0 * dl(1) - ( 1.0D+00 + v0 ) / x * vl(1) - return - end if - - if ( 2 <= n .and. n <= int ( 0.9D+00 * x ) ) then - - f0 = bjv0 - f1 = bjv1 - do k = 2, n - f = 2.0D+00 * ( k + v0 - 1.0D+00 ) / x * f1 - f0 - f0 = f1 - f1 = f - vl(k) = f - end do - - else if ( 2 <= n ) then - - m = msta1 ( x, 200 ) - if ( m < n ) then - n = m - else - m = msta2 ( x, n, 15 ) - end if - f2 = 0.0D+00 - f1 = 1.0D-100 - do k = m, 0, -1 - f = 2.0D+00 * ( v0 + k + 1.0D+00 ) / x * f1 - f2 - if ( k <= n ) then - vl(k) = f - end if - f2 = f1 - f1 = f - end do - - if ( abs ( bjv0 ) <= abs ( bjv1 ) ) then - cs = bjv1 / f2 - else - cs = bjv0 / f - end if - - do k = 0, n - vl(k) = cs * vl(k) - end do - - end if - - vl(0) = fac * vl(0) - do j = 1, n - rc = fac * r0 - vl(j) = rc * vl(j) - dl(j-1) = - 0.5D+00 * x / ( j + v0 ) * vl(j) - r0 = 2.0D+00 * ( j + v0 + 1 ) / x * r0 - end do - dl(n) = 2.0D+00 * ( v0 + n ) * ( vl(n-1) - vl(n) ) / x - vm = n + v0 - - return -end -subroutine legzo ( n, x, w ) - -!*****************************************************************************80 -! -!! LEGZO computes the zeros of Legendre polynomials, and integration weights. -! -! Discussion: -! -! This procedure computes the zeros of Legendre polynomial Pn(x) in the -! interval [-1,1], and the corresponding weighting coefficients for -! Gauss-Legendre integration. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 13 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of the polynomial. -! -! Output, real ( kind = 8 ) X(N), W(N), the zeros of the polynomial, -! and the corresponding weights. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) fd - real ( kind = 8 ) gd - integer ( kind = 4 ) i - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) n0 - integer ( kind = 4 ) nr - real ( kind = 8 ) p - real ( kind = 8 ) pd - real ( kind = 8 ) pf - real ( kind = 8 ) q - real ( kind = 8 ) w(n) - real ( kind = 8 ) wp - real ( kind = 8 ) x(n) - real ( kind = 8 ) z - real ( kind = 8 ) z0 - - n0 = ( n + 1 ) / 2 - - do nr = 1, n0 - - z = cos ( 3.1415926D+00 * ( nr - 0.25D+00 ) / n ) - - do - - z0 = z - p = 1.0D+00 - do i = 1, nr - 1 - p = p * ( z - x(i)) - end do - f0 = 1.0D+00 - if ( nr == n0 .and. n /= 2 * int ( n / 2 ) ) then - z = 0.0D+00 - end if - f1 = z - do k = 2, n - pf = ( 2.0D+00 - 1.0D+00 / k ) * z * f1 & - - ( 1.0D+00 - 1.0D+00 / k ) * f0 - pd = k * ( f1 - z * pf ) / ( 1.0D+00 - z * z ) - f0 = f1 - f1 = pf - end do - - if ( z == 0.0D+00 ) then - exit - end if - - fd = pf / p - q = 0.0D+00 - do i = 1, nr - 1 - wp = 1.0D+00 - do j = 1, nr - 1 - if ( j /= i ) then - wp = wp * ( z - x(j) ) - end if - end do - q = q + wp - end do - gd = ( pd - q * fd ) / p - z = z - fd / gd - - if ( abs ( z - z0 ) < abs ( z ) * 1.0D-15 ) then - exit - end if - - end do - - x(nr) = z - x(n+1-nr) = - z - w(nr) = 2.0D+00 / ( ( 1.0D+00 - z * z ) * pd * pd ) - w(n+1-nr) = w(nr) - - end do - - return -end -subroutine lgama ( kf, x, gl ) - -!*****************************************************************************80 -! -!! LGAMA computes the gamma function or its logarithm. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 15 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KF, the argument code. -! 1, for gamma(x); -! 2, for ln(gamma(x)). -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) GL, the function value. -! - implicit none - - real ( kind = 8 ), save, dimension ( 10 ) :: a = (/ & - 8.333333333333333D-02, & - -2.777777777777778D-03, & - 7.936507936507937D-04, & - -5.952380952380952D-04, & - 8.417508417508418D-04, & - -1.917526917526918D-03, & - 6.410256410256410D-03, & - -2.955065359477124D-02, & - 1.796443723688307D-01, & - -1.39243221690590D+00 /) - real ( kind = 8 ) gl - real ( kind = 8 ) gl0 - integer ( kind = 4 ) k - integer ( kind = 4 ) kf - integer ( kind = 4 ) n - real ( kind = 8 ) x - real ( kind = 8 ) x0 - real ( kind = 8 ) x2 - real ( kind = 8 ) xp - - x0 = x - - if ( x == 1.0D+00 .or. x == 2.0D+00 ) then - gl = 0.0D+00 - if ( kf == 1 ) then - gl = 1.0D+00 - end if - return - else if ( x <= 7.0D+00 ) then - n = int ( 7.0D+00 - x ) - x0 = x + n - end if - - x2 = 1.0D+00 / ( x0 * x0 ) - xp = 6.283185307179586477D+00 - gl0 = a(10) - - do k = 9, 1, -1 - gl0 = gl0 * x2 + a(k) - end do - - gl = gl0 / x0 + 0.5D+00 * log ( xp ) + ( x0 - 0.5D+00 ) * log ( x0 ) - x0 - - if ( x <= 7.0D+00 ) then - do k = 1, n - gl = gl - log ( x0 - 1.0D+00 ) - x0 = x0 - 1.0D+00 - end do - end if - - if ( kf == 1 ) then - gl = exp ( gl ) - end if - - return -end -subroutine lpmn ( mm, m, n, x, pm, pd ) - -!*****************************************************************************80 -! -!! LPMN computes associated Legendre functions Pmn(X) and derivatives P'mn(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 19 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) MM, the leading dimension of PM and PD. -! -! Input, integer ( kind = 4 ) M, the order of Pmn(x). -! -! Input, integer ( kind = 4 ) N, the degree of Pmn(x). -! -! Input, real ( kind = 8 ) X, the argument of Pmn(x). -! -! Output, real ( kind = 8 ) PM(0:MM,0:N), PD(0:MM,0:N), the -! values of Pmn(x) and Pmn'(x). -! - implicit none - - integer ( kind = 4 ) mm - integer ( kind = 4 ) n - - integer ( kind = 4 ) i - integer ( kind = 4 ) j - integer ( kind = 4 ) ls - integer ( kind = 4 ) m - real ( kind = 8 ) pd(0:mm,0:n) - real ( kind = 8 ) pm(0:mm,0:n) - real ( kind = 8 ) x - real ( kind = 8 ) xq - real ( kind = 8 ) xs - - do i = 0, n - do j = 0, m - pm(j,i) = 0.0D+00 - pd(j,i) = 0.0D+00 - end do - end do - - pm(0,0) = 1.0D+00 - - if ( abs ( x ) == 1.0D+00 ) then - - do i = 1, n - pm(0,i) = x ** i - pd(0,i) = 0.5D+00 * i * ( i + 1.0D+00 ) * x ** ( i + 1 ) - end do - - do j = 1, n - do i = 1, m - if ( i == 1 ) then - pd(i,j) = 1.0D+300 - else if ( i == 2 ) then - pd(i,j) = -0.25D+00 * ( j + 2 ) * ( j + 1 ) * j & - * ( j - 1 ) * x ** ( j + 1 ) - end if - end do - end do - - return - - end if - - if ( 1.0D+00 < abs ( x ) ) then - ls = -1 - else - ls = +1 - end if - - xq = sqrt ( ls * ( 1.0D+00 - x * x ) ) - xs = ls * ( 1.0D+00 - x * x ) - do i = 1, m - pm(i,i) = - ls * ( 2.0D+00 * i - 1.0D+00 ) * xq * pm(i-1,i-1) - end do - - do i = 0, m - pm(i,i+1) = ( 2.0D+00 * i + 1.0D+00 ) * x * pm(i,i) - end do - - do i = 0, m - do j = i + 2, n - pm(i,j) = ( ( 2.0D+00 * j - 1.0D+00 ) * x * pm(i,j-1) - & - ( i + j - 1.0D+00 ) * pm(i,j-2) ) / ( j - i ) - end do - end do - - pd(0,0) = 0.0D+00 - do j = 1, n - pd(0,j) = ls * j * ( pm(0,j-1) - x * pm(0,j) ) / xs - end do - - do i = 1, m - do j = i, n - pd(i,j) = ls * i * x * pm(i,j) / xs + ( j + i ) & - * ( j - i + 1.0D+00 ) / xq * pm(i-1,j) - end do - end do - - return -end -subroutine lpmns ( m, n, x, pm, pd ) - -!*****************************************************************************80 -! -!! LPMNS computes associated Legendre functions Pmn(X) and derivatives P'mn(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 18 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the order of Pmn(x). -! -! Input, integer ( kind = 4 ) N, the degree of Pmn(x). -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) PM(0:N), PD(0:N), the values and derivatives -! of the function from degree 0 to N. -! - implicit none - - integer ( kind = 4 ) n - - integer ( kind = 4 ) k - integer ( kind = 4 ) m - real ( kind = 8 ) pm(0:n) - real ( kind = 8 ) pm0 - real ( kind = 8 ) pm1 - real ( kind = 8 ) pm2 - real ( kind = 8 ) pmk - real ( kind = 8 ) pd(0:n) - real ( kind = 8 ) x - real ( kind = 8 ) x0 - - do k = 0, n - pm(k) = 0.0D+00 - pd(k) = 0.0D+00 - end do - - if ( abs ( x ) == 1.0D+00 ) then - - do k = 0, n - if ( m == 0 ) then - pm(k) = 1.0D+00 - pd(k) = 0.5D+00 * k * ( k + 1.0D+00 ) - if ( x < 0.0D+00 ) then - pm(k) = ( -1.0D+00 ) ** k * pm(k) - pd(k) = ( -1.0D+00 ) ** ( k + 1 ) * pd(k) - end if - else if ( m == 1 ) then - pd(k) = 1.0D+300 - else if ( m == 2 ) then - pd(k) = -0.25D+00 * ( k + 2.0D+00 ) * ( k + 1.0D+00 ) & - * k * ( k - 1.0D+00 ) - if ( x < 0.0D+00 ) then - pd(k) = ( -1.0D+00 ) ** ( k + 1 ) * pd(k) - end if - end if - end do - return - end if - - x0 = abs ( 1.0D+00 - x * x ) - pm0 = 1.0D+00 - pmk = pm0 - do k = 1, m - pmk = ( 2.0D+00 * k - 1.0D+00 ) * sqrt ( x0 ) * pm0 - pm0 = pmk - end do - pm1 = ( 2.0D+00 * m + 1.0D+00 ) * x * pm0 - pm(m) = pmk - pm(m+1) = pm1 - do k = m + 2, n - pm2 = ( ( 2.0D+00 * k - 1.0D+00 ) * x * pm1 & - - ( k + m - 1.0D+00 ) * pmk ) / ( k - m ) - pm(k) = pm2 - pmk = pm1 - pm1 = pm2 - end do - - pd(0) = ( ( 1.0D+00 - m ) * pm(1) - x * pm(0) ) & - / ( x * x - 1.0D+00 ) - do k = 1, n - pd(k) = ( k * x * pm(k) - ( k + m ) * pm(k-1) ) & - / ( x * x - 1.0D+00 ) - end do - - return -end -subroutine lpmv ( v, m, x, pmv ) - -!*****************************************************************************80 -! -!! LPMV computes associated Legendre functions Pmv(X) with arbitrary degree. -! -! Discussion: -! -! Compute the associated Legendre function Pmv(x) with an integer order -! and an arbitrary nonnegative degree v. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 19 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the degree of Pmv(x). -! -! Input, integer ( kind = 4 ) M, the order of Pmv(x). -! -! Input, real ( kind = 8 ) X, the argument of Pm(x). -! -! Output, real ( kind = 8 ) PMV, the value of Pm(x). -! - implicit none - - real ( kind = 8 ) c0 - real ( kind = 8 ) el - real ( kind = 8 ) eps - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) nv - real ( kind = 8 ) pa - real ( kind = 8 ) pi - real ( kind = 8 ) pmv - real ( kind = 8 ) pss - real ( kind = 8 ) psv - real ( kind = 8 ) pv0 - real ( kind = 8 ) qr - real ( kind = 8 ) r - real ( kind = 8 ) r0 - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) rg - real ( kind = 8 ) s - real ( kind = 8 ) s0 - real ( kind = 8 ) s1 - real ( kind = 8 ) s2 - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) vs - real ( kind = 8 ) x - real ( kind = 8 ) xq - - pi = 3.141592653589793D+00 - el = 0.5772156649015329D+00 - eps = 1.0D-14 - nv = int ( v ) - v0 = v - nv - - if ( x == -1.0D+00 .and. v /= nv ) then - if ( m == 0 ) then - pmv = -1.0D+300 - else - pmv = 1.0D+300 - end if - return - end if - - c0 = 1.0D+00 - - if ( m /= 0 ) then - - rg = v * ( v + m ) - do j = 1, m - 1 - rg = rg * ( v * v - j * j ) - end do - xq = sqrt ( 1.0D+00 - x * x ) - r0 = 1.0D+00 - do j = 1, m - r0 = 0.5D+00 * r0 * xq / j - end do - c0 = r0 * rg - - end if - - if ( v0 == 0.0D+00 ) then - - pmv = 1.0D+00 - r = 1.0D+00 - do k = 1, nv - m - r = 0.5D+00 * r * ( - nv + m + k - 1.0D+00 ) & - * ( nv + m + k ) / ( k * ( k + m ) ) * ( 1.0D+00 + x ) - pmv = pmv + r - end do - pmv = ( -1.0D+00 ) ** nv * c0 * pmv - - else - - if ( -0.35D+00 <= x ) then - - pmv = 1.0D+00 - r = 1.0D+00 - do k = 1, 100 - r = 0.5D+00 * r * ( - v + m + k - 1.0D+00 ) & - * ( v + m + k ) / ( k * ( m + k ) ) * ( 1.0D+00 - x ) - pmv = pmv + r - if ( 12 < k .and. abs ( r / pmv ) < eps ) then - exit - end if - end do - - pmv = ( -1.0D+00 ) ** m * c0 * pmv - - else - - vs = sin ( v * pi ) / pi - pv0 = 0.0D+00 - - if ( m /= 0 ) then - - qr = sqrt ( ( 1.0D+00 - x ) / ( 1.0D+00 + x ) ) - r2 = 1.0D+00 - do j = 1, m - r2 = r2 * qr * j - end do - s0 = 1.0D+00 - r1 = 1.0D+00 - do k = 1, m - 1 - r1 = 0.5D+00 * r1 * ( - v + k - 1 ) * ( v + k ) & - / ( k * ( k - m ) ) * ( 1.0D+00 + x ) - s0 = s0 + r1 - end do - pv0 = - vs * r2 / m * s0 - - end if - - call psi ( v, psv ) - pa = 2.0D+00 * ( psv + el ) + pi / tan ( pi * v ) & - + 1.0D+00 / v - - s1 = 0.0D+00 - do j = 1, m - s1 = s1 + ( j * j + v * v ) / ( j * ( j * j - v * v ) ) - end do - - pmv = pa + s1 - 1.0D+00 / ( m - v ) & - + log ( 0.5D+00 * ( 1.0D+00 + x ) ) - r = 1.0D+00 - do k = 1, 100 - r = 0.5D+00 * r * ( - v + m + k - 1.0D+00 ) * ( v + m + k ) & - / ( k * ( k + m ) ) * ( 1.0D+00 + x ) - s = 0.0D+00 - do j = 1, m - s = s + ( ( k + j ) ** 2 + v * v ) & - / ( ( k + j ) * ( ( k + j ) ** 2 - v * v ) ) - end do - s2 = 0.0D+00 - do j = 1, k - s2 = s2 + 1.0D+00 / ( j * ( j * j - v * v ) ) - end do - pss = pa + s + 2.0D+00 * v * v * s2 & - - 1.0D+00 / ( m + k - v ) & - + log ( 0.5D+00 * ( 1.0D+00 + x ) ) - r2 = pss * r - pmv = pmv + r2 - if ( abs ( r2 / pmv ) < eps ) then - exit - end if - end do - - pmv = pv0 + pmv * vs * c0 - - end if - - end if - - return -end -subroutine lpn ( n, x, pn, pd ) - -!*****************************************************************************80 -! -!! LPN computes Legendre polynomials Pn(x) and derivatives Pn'(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 07 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the maximum degree. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) PN(0:N), PD(0:N), the values and derivatives -! of the polyomials of degrees 0 to N at X. -! - implicit none - - integer ( kind = 4 ) n - - integer ( kind = 4 ) k - real ( kind = 8 ) p0 - real ( kind = 8 ) p1 - real ( kind = 8 ) pd(0:n) - real ( kind = 8 ) pf - real ( kind = 8 ) pn(0:n) - real ( kind = 8 ) x - - pn(0) = 1.0D+00 - pn(1) = x - pd(0) = 0.0D+00 - pd(1) = 1.0D+00 - p0 = 1.0D+00 - p1 = x - - do k = 2, n - - pf = ( 2.0D+00 * k - 1.0D+00 ) / k * x * p1 & - - ( k - 1.0D+00 ) / k * p0 - pn(k) = pf - - if ( abs ( x ) == 1.0D+00 ) then - pd(k) = 0.5D+00 * x ** ( k + 1 ) * k * ( k + 1.0D+00 ) - else - pd(k) = k * ( p1 - x * pf ) / ( 1.0D+00 - x * x ) - end if - - p0 = p1 - p1 = pf - - end do - - return -end -subroutine lpni ( n, x, pn, pd, pl ) - -!*****************************************************************************80 -! -!! LPNI computes Legendre polynomials Pn(x), derivatives, and integrals. -! -! Discussion: -! -! This routine computes Legendre polynomials Pn(x), Pn'(x) -! and the integral of Pn(t) from 0 to x. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 13 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the maximum degree. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) PN(0:N), PD(0:N), PL(0:N), the values, -! derivatives and integrals of the polyomials of degrees 0 to N at X. -! - implicit none - - integer ( kind = 4 ) n - - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) n1 - real ( kind = 8 ) p0 - real ( kind = 8 ) p1 - real ( kind = 8 ) pd(0:n) - real ( kind = 8 ) pf - real ( kind = 8 ) pl(0:n) - real ( kind = 8 ) pn(0:n) - real ( kind = 8 ) r - real ( kind = 8 ) x - - pn(0) = 1.0D+00 - pn(1) = x - pd(0) = 0.0D+00 - pd(1) = 1.0D+00 - pl(0) = x - pl(1) = 0.5D+00 * x * x - p0 = 1.0D+00 - p1 = x - - do k = 2, n - - pf = ( 2.0D+00 * k - 1.0D+00 ) / k * x * p1 - ( k - 1.0D+00 ) / k * p0 - pn(k) = pf - - if ( abs ( x ) == 1.0D+00 ) then - pd(k) = 0.5D+00 * x ** ( k + 1 ) * k * ( k + 1.0D+00 ) - else - pd(k) = k * ( p1 - x * pf ) / ( 1.0D+00 - x * x ) - end if - - pl(k) = ( x * pn(k) - pn(k-1) ) / ( k + 1.0D+00 ) - p0 = p1 - p1 = pf - - if ( k /= 2 * int ( k / 2 ) ) then - - r = 1.0D+00 / ( k + 1.0D+00 ) - n1 = ( k - 1 ) / 2 - do j = 1, n1 - r = ( 0.5D+00 / j - 1.0D+00 ) * r - end do - pl(k) = pl(k) + r - - end if - - end do - - return -end -subroutine lqmn ( mm, m, n, x, qm, qd ) - -!*****************************************************************************80 -! -!! LQMN computes associated Legendre functions Qmn(x) and derivatives. -! -! Discussion: -! -! This routine computes the associated Legendre functions of the -! second kind, Qmn(x) and Qmn'(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 13 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) MM, determines the leading dimension -! of QM and QD. -! -! Input, integer ( kind = 4 ) M, the order of Qmn(x). -! -! Input, integer ( kind = 4 ) N, the degree of Qmn(x). -! -! Output, real ( kind = 8 ) QM(0:MM,0:N), QD(0:MM,0:N), contains the values -! of Qmn(x) and Qmn'(x). -! - implicit none - - integer ( kind = 4 ) mm - integer ( kind = 4 ) n - - integer ( kind = 4 ) i - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) km - integer ( kind = 4 ) ls - integer ( kind = 4 ) m - real ( kind = 8 ) q0 - real ( kind = 8 ) q1 - real ( kind = 8 ) q10 - real ( kind = 8 ) qd(0:mm,0:n) - real ( kind = 8 ) qf - real ( kind = 8 ) qf0 - real ( kind = 8 ) qf1 - real ( kind = 8 ) qf2 - real ( kind = 8 ) qm(0:mm,0:n) - real ( kind = 8 ) x - real ( kind = 8 ) xq - real ( kind = 8 ) xs - - if ( abs ( x ) == 1.0D+00 ) then - do i = 0, m - do j = 0, n - qm(i,j) = 1.0D+300 - qd(i,j) = 1.0D+300 - end do - end do - return - end if - - if ( 1.0D+00 < abs ( x ) ) then - ls = -1 - else - ls = 1 - end if - - xs = ls * ( 1.0D+00 - x * x ) - xq = sqrt ( xs ) - q0 = 0.5D+00 * log ( abs ( ( x + 1.0D+00 ) / ( x - 1.0D+00 ) ) ) - - if ( abs ( x ) < 1.0001D+00 ) then - qm(0,0) = q0 - qm(0,1) = x * q0 - 1.0D+00 - qm(1,0) = -1.0D+00 / xq - qm(1,1) = -xq * ( q0 + x / ( 1.0D+00 - x * x ) ) - do i = 0, 1 - do j = 2, n - qm(i,j) = ( ( 2.0D+00 * j - 1.0D+00 ) * x * qm(i,j-1) & - - ( j + i - 1.0D+00 ) * qm(i,j-2))/ ( j - i ) - end do - end do - - do j = 0, n - do i = 2, m - qm(i,j) = -2.0D+00 * ( i - 1.0D+00 ) * x / xq * qm(i-1,j) & - - ls * ( j + i - 1.0D+00 ) * ( j - i + 2.0D+00 ) * qm(i-2,j) - end do - end do - - else - - if ( 1.1D+00 < abs ( x ) ) then - km = 40 + m + n - else - km = ( 40 + m + n ) & - * int ( -1.0D+00 - 1.8D+00 * log ( x - 1.0D+00 ) ) - end if - - qf2 = 0.0D+00 - qf1 = 1.0D+00 - do k = km, 0, -1 - qf0 = ( ( 2 * k + 3.0D+00 ) * x * qf1 & - - ( k + 2.0D+00 ) * qf2 ) / ( k + 1.0D+00 ) - if ( k <= n ) then - qm(0,k) = qf0 - end if - qf2 = qf1 - qf1 = qf0 - end do - - do k = 0, n - qm(0,k) = q0 * qm(0,k) / qf0 - end do - - qf2 = 0.0D+00 - qf1 = 1.0D+00 - do k = km, 0, -1 - qf0 = ( ( 2 * k + 3.0D+00 ) * x * qf1 & - - ( k + 1.0D+00 ) * qf2 ) / ( k + 2.0D+00 ) - if ( k <= n ) then - qm(1,k) = qf0 - end if - qf2 = qf1 - qf1 = qf0 - end do - - q10 = -1.0D+00 / xq - do k = 0, n - qm(1,k) = q10 * qm(1,k) / qf0 - end do - - do j = 0, n - q0 = qm(0,j) - q1 = qm(1,j) - do i = 0, m - 2 - qf = -2.0D+00 * ( i + 1 ) * x / xq * q1 & - + ( j - i ) * ( j + i + 1.0D+00 ) * q0 - qm(i+2,j) = qf - q0 = q1 - q1 = qf - end do - end do - - end if - - qd(0,0) = ls / xs - do j = 1, n - qd(0,j) = ls * j * ( qm(0,j-1) - x * qm(0,j) ) / xs - end do - - do j = 0, n - do i = 1, m - qd(i,j) = ls * i * x / xs * qm(i,j) & - + ( i + j ) * ( j - i + 1.0D+00 ) / xq * qm(i-1,j) - end do - end do - - return -end -subroutine lqmns ( m, n, x, qm, qd ) - -!*****************************************************************************80 -! -!! LQMNS computes associated Legendre functions Qmn(x) and derivatives Qmn'(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 28 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the order. -! -! Input, integer ( kind = 4 ) N, the degree. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) QM(0:N), QD(0:N), the values of Qmn(x) -! and Qmn'(x). -! - implicit none - - integer ( kind = 4 ) n - - integer ( kind = 4 ) k - integer ( kind = 4 ) km - integer ( kind = 4 ) l - integer ( kind = 4 ) ls - integer ( kind = 4 ) m - real ( kind = 8 ) q0 - real ( kind = 8 ) q00 - real ( kind = 8 ) q01 - real ( kind = 8 ) q0l - real ( kind = 8 ) q10 - real ( kind = 8 ) q11 - real ( kind = 8 ) q1l - real ( kind = 8 ) qd(0:n) - real ( kind = 8 ) qf0 - real ( kind = 8 ) qf1 - real ( kind = 8 ) qf2 - real ( kind = 8 ) qg0 - real ( kind = 8 ) qg1 - real ( kind = 8 ) qh0 - real ( kind = 8 ) qh1 - real ( kind = 8 ) qh2 - real ( kind = 8 ) qm(0:n) - real ( kind = 8 ) qm0 - real ( kind = 8 ) qm1 - real ( kind = 8 ) qmk - real ( kind = 8 ) x - real ( kind = 8 ) xq - - do k = 0, n - qm(k) = 0.0D+00 - qd(k) = 0.0D+00 - end do - - if ( abs ( x ) == 1.0D+00 ) then - do k = 0, n - qm(k) = 1.0D+300 - qd(k) = 1.0D+300 - end do - return - end if - - if ( 1.0D+00 < abs ( x ) ) then - ls = -1 - else - ls = +1 - end if - - xq = sqrt ( ls * ( 1.0D+00 - x * x ) ) - q0 = 0.5D+00 * log ( abs ( ( x + 1.0D+00 ) / ( x - 1.0D+00 ) ) ) - q00 = q0 - q10 = -1.0D+00 / xq - q01 = x * q0 - 1.0D+00 - q11 = - ls * xq * ( q0 + x / ( 1.0D+00 - x * x ) ) - qf0 = q00 - qf1 = q10 - do k = 2, m - qm0 = -2.0D+00 * ( k - 1.0D+00 ) / xq * x * qf1 & - - ls * ( k - 1.0D+00 ) * ( 2.0D+00 - k ) * qf0 - qf0 = qf1 - qf1 = qm0 - end do - - if ( m == 0 ) then - qm0 = q00 - else if ( m == 1 ) then - qm0 = q10 - end if - - qm(0) = qm0 - - if ( abs ( x ) < 1.0001D+00 ) then - - if ( m == 0 .and. 0 < n ) then - - qf0 = q00 - qf1 = q01 - do k = 2, n - qf2 = ( ( 2.0D+00 * k - 1.0D+00 ) * x * qf1 & - - ( k - 1.0D+00 ) * qf0 ) / k - qm(k) = qf2 - qf0 = qf1 - qf1 = qf2 - end do - - end if - qg0 = q01 - qg1 = q11 - do k = 2, m - qm1 = - 2.0D+00 * ( k - 1.0D+00 ) / xq * x * qg1 & - - ls * k * ( 3.0D+00 - k ) * qg0 - qg0 = qg1 - qg1 = qm1 - end do - - if ( m == 0 ) then - qm1 = q01 - else if ( m == 1 ) then - qm1 = q11 - end if - qm(1) = qm1 - - if ( m == 1 .and. 1 < n ) then - - qh0 = q10 - qh1 = q11 - do k = 2, n - qh2 = ( ( 2.0D+00 * k - 1.0D+00 ) * x * qh1 - k * qh0 ) & - / ( k - 1.0D+00 ) - qm(k) = qh2 - qh0 = qh1 - qh1 = qh2 - end do - - else if ( 2 <= m ) then - - qg0 = q00 - qg1 = q01 - qh0 = q10 - qh1 = q11 - - do l = 2, n - q0l = ( ( 2.0D+00 * l - 1.0D+00 ) * x * qg1 & - - ( l - 1.0D+00 ) * qg0 ) / l - q1l = ( ( 2.0D+00 * l - 1.0D+00 ) * x * qh1 - l * qh0 ) & - / ( l - 1.0D+00 ) - qf0 = q0l - qf1 = q1l - do k = 2, m - qmk = - 2.0D+00 * ( k - 1.0D+00 ) / xq * x * qf1 & - - ls * ( k + l - 1.0D+00 ) * ( l + 2.0D+00 - k ) * qf0 - qf0 = qf1 - qf1 = qmk - end do - qm(l) = qmk - qg0 = qg1 - qg1 = q0l - qh0 = qh1 - qh1 = q1l - end do - - end if - - else - - if ( 1.1D+00 < abs ( x ) ) then - km = 40 + m + n - else - km = ( 40 + m + n ) * int ( - 1.0D+00 - 1.8D+00 * log ( x - 1.0D+00 ) ) - end if - - qf2 = 0.0D+00 - qf1 = 1.0D+00 - do k = km, 0, -1 - qf0 = ( ( 2.0D+00 * k + 3.0D+00 ) * x * qf1 & - - ( k + 2.0D+00 - m ) * qf2 ) / ( k + m + 1.0D+00 ) - if ( k <= n ) then - qm(k) = qf0 - end if - qf2 = qf1 - qf1 = qf0 - end do - - do k = 0, n - qm(k) = qm(k) * qm0 / qf0 - end do - - end if - - if ( abs ( x ) < 1.0D+00 ) then - do k = 0, n - qm(k) = ( -1 ) ** m * qm(k) - end do - end if - - qd(0) = ( ( 1.0D+00 - m ) * qm(1) - x * qm(0) ) / ( x * x - 1.0D+00 ) - do k = 1, n - qd(k) = ( k * x * qm(k) - ( k + m ) * qm(k-1) ) / ( x * x - 1.0D+00 ) - end do - - return -end -subroutine lqna ( n, x, qn, qd ) - -!*****************************************************************************80 -! -!! LQNA computes Legendre function Qn(x) and derivatives Qn'(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 19 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the degree of Qn(x). -! -! Input, real ( kind = 8 ) X, the argument of Qn(x). -! -! Output, real ( kind = 8 ) QN(0:N), QD(0:N), the values of -! Qn(x) and Qn'(x). -! - implicit none - - integer ( kind = 4 ) n - - integer ( kind = 4 ) k - real ( kind = 8 ) q0 - real ( kind = 8 ) q1 - real ( kind = 8 ) qd(0:n) - real ( kind = 8 ) qf - real ( kind = 8 ) qn(0:n) - real ( kind = 8 ) x - - if ( abs ( x ) == 1.0D+00 ) then - - do k = 0, n - qn(k) = 1.0D+300 - qd(k) = -1.0D+300 - end do - - else if ( abs ( x ) < 1.0D+00 ) then - - q0 = 0.5D+00 * log ( ( 1.0D+00 + x ) / ( 1.0D+00 - x ) ) - q1 = x * q0 - 1.0D+00 - qn(0) = q0 - qn(1) = q1 - qd(0) = 1.0D+00 / ( 1.0D+00 - x * x ) - qd(1) = qn(0) + x * qd(0) - do k = 2, n - qf = ( ( 2 * k - 1 ) * x * q1 - ( k - 1 ) * q0 ) / k - qn(k) = qf - qd(k) = ( qn(k-1) - x * qf ) * k / ( 1.0D+00 - x * x ) - q0 = q1 - q1 = qf - end do - - end if - - return -end -subroutine lqnb ( n, x, qn, qd ) - -!*****************************************************************************80 -! -!! LQNB computes Legendre function Qn(x) and derivatives Qn'(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 19 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the degree of Qn(x). -! -! Input, real ( kind = 8 ) X, the argument of Qn(x). -! -! Output, real ( kind = 8 ) QN(0:N), QD(0:N), the values of -! Qn(x) and Qn'(x). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) eps - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) l - integer ( kind = 4 ) nl - real ( kind = 8 ) q0 - real ( kind = 8 ) q1 - real ( kind = 8 ) qc1 - real ( kind = 8 ) qc2 - real ( kind = 8 ) qd(0:n) - real ( kind = 8 ) qf - real ( kind = 8 ) qf0 - real ( kind = 8 ) qf1 - real ( kind = 8 ) qf2 - real ( kind = 8 ) qn(0:n) - real ( kind = 8 ) qr - real ( kind = 8 ) x - real ( kind = 8 ) x2 - - eps = 1.0D-14 - - if ( abs ( x ) == 1.0D+00 ) then - do k = 0, n - qn(k) = 1.0D+300 - qd(k) = 1.0D+300 - end do - return - end if - - if ( x <= 1.021D+00 ) then - - x2 = abs ( ( 1.0D+00 + x ) / ( 1.0D+00 - x ) ) - q0 = 0.5D+00 * log ( x2 ) - q1 = x * q0 - 1.0D+00 - qn(0) = q0 - qn(1) = q1 - qd(0) = 1.0D+00 / ( 1.0D+00 - x * x ) - qd(1) = qn(0) + x * qd(0) - do k = 2, n - qf = ( ( 2.0D+00 * k - 1.0D+00 ) * x * q1 & - - ( k - 1.0D+00 ) * q0 ) / k - qn(k) = qf - qd(k) = ( qn(k-1) - x * qf ) * k / ( 1.0D+00 - x * x ) - q0 = q1 - q1 = qf - end do - - else - - qc2 = 1.0D+00 / x - do j = 1, n - qc2 = qc2 * j / ( ( 2.0D+00 * j + 1.0D+00 ) * x ) - if ( j == n - 1 ) then - qc1 = qc2 - end if - end do - - do l = 0, 1 - - nl = n + l - qf = 1.0D+00 - qr = 1.0D+00 - do k = 1, 500 - qr = qr * ( 0.5D+00 * nl + k - 1.0D+00 ) & - * ( 0.5D+00 * ( nl - 1 ) + k ) & - / ( ( nl + k - 0.5D+00 ) * k * x * x ) - qf = qf + qr - if ( abs ( qr / qf ) < eps ) then - exit - end if - end do - - if ( l == 0 ) then - qn(n-1) = qf * qc1 - else - qn(n) = qf * qc2 - end if - - end do - - qf2 = qn(n) - qf1 = qn(n-1) - do k = n, 2, -1 - qf0 = ( ( 2.0D+00 * k - 1.0D+00 ) * x * qf1 - k * qf2 ) / ( k - 1.0D+00 ) - qn(k-2) = qf0 - qf2 = qf1 - qf1 = qf0 - end do - - qd(0) = 1.0D+00 / ( 1.0D+00 - x * x ) - do k = 1, n - qd(k) = k * ( qn(k-1) - x * qn(k) ) / ( 1.0D+00 - x * x ) - end do - - end if - - return -end -function msta1 ( x, mp ) - -!*****************************************************************************80 -! -!! MSTA1 determines a backward recurrence starting point for Jn(x). -! -! Discussion: -! -! This procedure determines the starting point for backward -! recurrence such that the magnitude of -! Jn(x) at that point is about 10^(-MP). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 08 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Input, integer ( kind = 4 ) MP, the negative logarithm of the -! desired magnitude. -! -! Output, integer ( kind = 4 ) MSTA1, the starting point. -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) envj - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - integer ( kind = 4 ) it - integer ( kind = 4 ) mp - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) n0 - integer ( kind = 4 ) n1 - integer ( kind = 4 ) nn - real ( kind = 8 ) x - - a0 = abs ( x ) - n0 = int ( 1.1D+00 * a0 ) + 1 - f0 = envj ( n0, a0 ) - mp - n1 = n0 + 5 - f1 = envj ( n1, a0 ) - mp - do it = 1, 20 - nn = n1 - int ( real ( n1 - n0, kind = 8 ) / ( 1.0D+00 - f0 / f1 ) ) - f = envj ( nn, a0 ) - mp - if ( abs ( nn - n1 ) < 1 ) then - exit - end if - n0 = n1 - f0 = f1 - n1 = nn - f1 = f - end do - - msta1 = nn - - return -end -function msta2 ( x, n, mp ) - -!*****************************************************************************80 -! -!! MSTA2 determines a backward recurrence starting point for Jn(x). -! -! Discussion: -! -! This procedure determines the starting point for a backward -! recurrence such that all Jn(x) has MP significant digits. -! -! Jianming Jin supplied a modification to this code on 12 January 2016. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 14 January 2016 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument of Jn(x). -! -! Input, integer ( kind = 4 ) N, the order of Jn(x). -! -! Input, integer ( kind = 4 ) MP, the number of significant digits. -! -! Output, integer ( kind = 4 ) MSTA2, the starting point. -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) ejn - real ( kind = 8 ) envj - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) hmp - integer ( kind = 4 ) it - integer ( kind = 4 ) mp - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) n - integer ( kind = 4 ) n0 - integer ( kind = 4 ) n1 - integer ( kind = 4 ) nn - real ( kind = 8 ) obj - real ( kind = 8 ) x - - a0 = abs ( x ) - hmp = 0.5D+00 * mp - ejn = envj ( n, a0 ) - - if ( ejn <= hmp ) then - obj = mp -! -! Original code: -! -! n0 = int ( 1.1D+00 * a0 ) -! -! Updated code: -! - n0 = int ( 1.1D+00 * a0 ) + 1 - else - obj = hmp + ejn - n0 = n - end if - - f0 = envj ( n0, a0 ) - obj - n1 = n0 + 5 - f1 = envj ( n1, a0 ) - obj - - do it = 1, 20 - nn = n1 - int ( real ( n1 - n0, kind = 8 ) / ( 1.0D+00 - f0 / f1 ) ) - f = envj ( nn, a0 ) - obj - if ( abs ( nn - n1 ) < 1 ) then - exit - end if - n0 = n1 - f0 = f1 - n1 = nn - f1 = f - end do - - msta2 = nn + 10 - - return -end -subroutine mtu0 ( kf, m, q, x, csf, csd ) - -!*****************************************************************************80 -! -!! MTU0 computes Mathieu functions CEM(x,q) and SEM(x,q) and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 20 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KF, the function code. -! 1 for computing cem(x,q) and cem'(x,q) -! 2 for computing sem(x,q) and sem'(x,q). -! -! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. -! -! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. -! -! Input, real ( kind = 8 ) X, the argument of the Mathieu functions, -! in degrees. -! -! Output, real ( kind = 8 ) CSF, CSD, the values of cem(x,q) and cem'(x,q), -! or of sem(x,q) and sem'(x,q). -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) csd - real ( kind = 8 ) csf - real ( kind = 8 ) eps - real ( kind = 8 ) fg(251) - integer ( kind = 4 ) ic - integer ( kind = 4 ) k - integer ( kind = 4 ) kd - integer ( kind = 4 ) kf - integer ( kind = 4 ) km - integer ( kind = 4 ) m - real ( kind = 8 ) q - real ( kind = 8 ) qm - real ( kind = 8 ) rd - real ( kind = 8 ) x - real ( kind = 8 ) xr - - eps = 1.0D-14 - - if ( kf == 1 ) then - - if ( m == 2 * int ( m / 2 ) ) then - kd = 1 - else - kd = 2 - end if - - else - - if ( m /= 2 * int ( m / 2 ) ) then - kd = 3 - else - kd = 4 - end if - - end if - - call cva2 ( kd, m, q, a ) - - if ( q <= 1.0D+00 ) then - qm = 7.5D+00 + 56.1D+00 * sqrt ( q ) - 134.7D+00 * q & - + 90.7D+00 * sqrt ( q ) * q - else - qm = 17.0D+00 + 3.1D+00 * sqrt ( q ) - 0.126D+00 * q & - + 0.0037D+00 * sqrt ( q ) * q - end if - - km = int ( qm + 0.5D+00 * m ) - call fcoef ( kd, m, q, a, fg ) - ic = int ( m / 2 ) + 1 - rd = 1.74532925199433D-02 - xr = x * rd - - csf = 0.0D+00 - - do k = 1, km - - if ( kd == 1 ) then - csf = csf + fg(k) * cos ( ( 2.0D+00 * k - 2.0D+00 ) * xr ) - else if ( kd == 2 ) then - csf = csf + fg(k) * cos ( ( 2.0D+00 * k - 1.0D+00 ) * xr ) - else if ( kd == 3 ) then - csf = csf + fg(k) * sin ( ( 2.0D+00 * k - 1.0D+00 ) * xr ) - else if ( kd == 4 ) then - csf = csf + fg(k) * sin ( 2.0D+00 * k * xr ) - end if - - if ( ic <= k .and. abs ( fg(k) ) < abs ( csf ) * eps ) then - exit - end if - - end do - - csd = 0.0D+00 - - do k = 1, km - - if ( kd == 1 ) then - csd = csd - ( 2 * k - 2 ) * fg(k) * sin ( ( 2 * k - 2 ) * xr ) - else if ( kd == 2 ) then - csd = csd - ( 2 * k - 1 ) * fg(k) * sin ( ( 2 * k - 1 ) * xr ) - else if ( kd == 3 ) then - csd = csd + ( 2 * k - 1 ) * fg(k) * cos ( ( 2 * k - 1 ) * xr ) - else if ( kd == 4 ) then - csd = csd + 2.0D+00 * k * fg(k) * cos ( 2 * k * xr ) - end if - - if ( ic <= k .and. abs ( fg(k) ) < abs ( csd ) * eps ) then - exit - end if - - end do - - return -end -subroutine mtu12 ( kf, kc, m, q, x, f1r, d1r, f2r, d2r ) - -!*****************************************************************************80 -! -!! MTU12 computes modified Mathieu functions of the first and second kind. -! -! Discussion: -! -! This procedure computes modified Mathieu functions of the first and -! second kinds, Mcm(1)(2)(x,q) and Msm(1)(2)(x,q), -! and their derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 31 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KF, the function code. -! 1 for computing Mcm(x,q); -! 2 for computing Msm(x,q). -! -! Input, integer ( kind = 4 ) KC, the function code. -! 1, for computing the first kind -! 2, for computing the second kind or Msm(2)(x,q) and Msm(2)'(x,q) -! 3, for computing both the first and second kinds. -! -! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. -! -! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. -! -! Input, real ( kind = 8 ) X, the argument of the Mathieu functions. -! -! Output, real ( kind = 8 ) F1R, D1R, F2R, D2R, the values of -! Mcm(1)(x,q) or Msm(1)(x,q), Derivative of Mcm(1)(x,q) or Msm(1)(x,q), -! Mcm(2)(x,q) or Msm(2)(x,q), Derivative of Mcm(2)(x,q) or Msm(2)(x,q). -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) bj1(0:251) - real ( kind = 8 ) bj2(0:251) - real ( kind = 8 ) by1(0:251) - real ( kind = 8 ) by2(0:251) - real ( kind = 8 ) c1 - real ( kind = 8 ) c2 - real ( kind = 8 ) d1r - real ( kind = 8 ) d2r - real ( kind = 8 ) dj1(0:251) - real ( kind = 8 ) dj2(0:251) - real ( kind = 8 ) dy1(0:251) - real ( kind = 8 ) dy2(0:251) - real ( kind = 8 ) eps - real ( kind = 8 ) f1r - real ( kind = 8 ) f2r - real ( kind = 8 ) fg(251) - integer ( kind = 4 ) ic - integer ( kind = 4 ) k - integer ( kind = 4 ) kc - integer ( kind = 4 ) kd - integer ( kind = 4 ) kf - integer ( kind = 4 ) km - integer ( kind = 4 ) m - integer ( kind = 4 ) nm - real ( kind = 8 ) q - real ( kind = 8 ) qm - real ( kind = 8 ) u1 - real ( kind = 8 ) u2 - real ( kind = 8 ) w1 - real ( kind = 8 ) w2 - real ( kind = 8 ) x - - eps = 1.0D-14 - - if ( kf == 1 ) then - if ( m == 2 * int ( m / 2 ) ) then - kd = 1 - else - kd = 2 - end if - else - if ( m /= 2 * int ( m / 2 ) ) then - kd = 3 - else - kd = 4 - end if - end if - - call cva2 ( kd, m, q, a ) - - if ( q <= 1.0D+00 ) then - qm = 7.5D+00 + 56.1D+00 * sqrt ( q ) - 134.7D+00 * q & - + 90.7D+00 * sqrt ( q ) * q - else - qm = 17.0D+00 + 3.1D+00 * sqrt ( q ) - 0.126D+00 * q & - + 0.0037D+00 * sqrt ( q ) * q - end if - - km = int ( qm + 0.5D+00 * m ) - call fcoef ( kd, m, q, a, fg ) - - if ( kd == 4 ) then - ic = m / 2 - else - ic = int ( m / 2 ) + 1 - end if - - c1 = exp ( - x ) - c2 = exp ( x ) - u1 = sqrt ( q ) * c1 - u2 = sqrt ( q ) * c2 - - call jynb ( km, u1, nm, bj1, dj1, by1, dy1 ) - call jynb ( km, u2, nm, bj2, dj2, by2, dy2 ) - - if ( kc == 1 ) then - - f1r = 0.0D+00 - - do k = 1, km - - if ( kd == 1 ) then - f1r = f1r + ( - 1.0D+00 ) ** ( ic + k ) * fg(k) * bj1(k-1) * bj2(k-1) - else if ( kd == 2 .or. kd == 3 ) then - f1r = f1r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) * ( bj1(k-1) * bj2(k) & - + ( - 1.0D+00 ) ** kd * bj1(k) * bj2(k-1) ) - else - f1r = f1r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & - * ( bj1(k-1) * bj2(k+1) - bj1(k+1) * bj2(k-1) ) - end if - - if ( 5 <= k .and. abs ( f1r - w1 ) < abs ( f1r ) * eps ) then - exit - end if - - w1 = f1r - - end do - - f1r = f1r / fg(1) - d1r = 0.0D+00 - do k = 1, km - if ( kd == 1 ) then - d1r = d1r + ( - 1.0D+00 ) ** ( ic + k ) * fg(k) & - * ( c2 * bj1(k-1) * dj2(k-1) - c1 * dj1(k-1) * bj2(k-1) ) - else if ( kd == 2 .or. kd == 3 ) then - d1r = d1r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & - * ( c2 * ( bj1(k-1) * dj2(k) & - + ( -1.0D+00 ) ** kd * bj1(k) * dj2(k-1) ) & - - c1 * ( dj1(k-1) * bj2(k) & - + ( -1.0D+00 ) ** kd * dj1(k) * bj2(k-1) ) ) - else - d1r = d1r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & - * ( c2 * ( bj1(k-1) * dj2(k+1) - bj1(k+1) * dj2(k-1) ) & - - c1 * ( dj1(k-1) * bj2(k+1) - dj1(k+1) * bj2(k-1) ) ) - end if - if ( 5 <= k .and. abs ( d1r - w2 ) < abs ( d1r ) * eps ) then - exit - end if - w2 = d1r - end do - - d1r = d1r * sqrt ( q ) / fg(1) - - else - - f2r = 0.0D+00 - - do k = 1, km - if ( kd == 1 ) then - f2r = f2r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & - * bj1(k-1) * by2(k-1) - else if ( kd == 2 .or. kd == 3 ) then - f2r = f2r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) * ( bj1(k-1) * by2(k) & - + ( -1.0D+00 ) ** kd * bj1(k) * by2(k-1) ) - else - f2r = f2r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & - * ( bj1(k-1) * by2(k+1) - bj1(k+1) * by2(k-1) ) - end if - if ( 5 <= k .and. abs ( f2r - w1 ) < abs ( f2r ) * eps ) then - exit - end if - w1 = f2r - end do - - f2r = f2r / fg(1) - d2r = 0.0D+00 - - do k = 1, km - if ( kd == 1 ) then - d2r = d2r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & - * ( c2 * bj1(k-1) * dy2(k-1) - c1 * dj1(k-1) * by2(k-1) ) - else if ( kd == 2 .or. kd == 3 ) then - d2r = d2r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & - * ( c2 * ( bj1(k-1) * dy2(k) & - + ( -1.0D+00 ) ** kd * bj1(k) * dy2(k-1) ) & - - c1 * ( dj1(k-1) * by2(k) + ( -1.0D+00 ) ** kd & - * dj1(k) * by2(k-1) ) ) - else - d2r = d2r + ( -1.0D+00 ) ** ( ic + k ) * fg(k) & - * ( c2 * ( bj1(k-1) * dy2(k+1) - bj1(k+1) * dy2(k-1) ) & - - c1 * ( dj1(k-1) * by2(k+1) - dj1(k+1) * by2(k-1) ) ) - end if - - if ( 5 <= k .and. abs ( d2r - w2 ) < abs ( d2r ) * eps ) then - exit - end if - - w2 = d2r - - end do - - d2r = d2r * sqrt ( q ) / fg(1) - - end if - - return -end -subroutine othpl ( kf, n, x, pl, dpl ) - -!*****************************************************************************80 -! -!! OTHPL computes orthogonal polynomials Tn(x), Un(x), Ln(x) or Hn(x). -! -! Discussion: -! -! This procedure computes orthogonal polynomials: Tn(x) or Un(x), -! or Ln(x) or Hn(x), and their derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 08 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KT, the function code: -! 1 for Chebyshev polynomial Tn(x) -! 2 for Chebyshev polynomial Un(x) -! 3 for Laguerre polynomial Ln(x) -! 4 for Hermite polynomial Hn(x) -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) PL(0:N), DPL(0:N), the value and derivative of -! the polynomials of order 0 through N at X. -! - implicit none - - integer n - - real ( kind = 8 ) a - real ( kind = 8 ) b - real ( kind = 8 ) c - real ( kind = 8 ) dpl(0:n) - real ( kind = 8 ) dy0 - real ( kind = 8 ) dy1 - real ( kind = 8 ) dyn - integer ( kind = 4 ) k - integer ( kind = 4 ) kf - real ( kind = 8 ) pl(0:n) - real ( kind = 8 ) x - real ( kind = 8 ) y0 - real ( kind = 8 ) y1 - real ( kind = 8 ) yn - - a = 2.0D+00 - b = 0.0D+00 - c = 1.0D+00 - y0 = 1.0D+00 - y1 = 2.0D+00 * x - dy0 = 0.0D+00 - dy1 = 2.0D+00 - pl(0) = 1.0D+00 - pl(1) = 2.0D+00 * x - dpl(0) = 0.0D+00 - dpl(1) = 2.0D+00 - - if ( kf == 1 ) then - y1 = x - dy1 = 1.0D+00 - pl(1) = x - dpl(1) = 1.0D+00 - else if ( kf == 3 ) then - y1 = 1.0D+00 - x - dy1 = -1.0D+00 - pl(1) = 1.0D+00 - x - dpl(1) = -1.0D+00 - end if - - do k = 2, n - - if ( kf == 3 ) then - a = -1.0D+00 / k - b = 2.0D+00 + a - c = 1.0D+00 + a - else if ( kf == 4 ) then - c = 2.0D+00 * ( k - 1.0D+00 ) - end if - - yn = ( a * x + b ) * y1 - c * y0 - dyn = a * y1 + ( a * x + b ) * dy1 - c * dy0 - pl(k) = yn - dpl(k) = dyn - y0 = y1 - y1 = yn - dy0 = dy1 - dy1 = dyn - - end do - - return -end -subroutine pbdv ( v, x, dv, dp, pdf, pdd ) - -!*****************************************************************************80 -! -!! PBDV computes parabolic cylinder functions Dv(x) and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 29 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) DV(0:*), DP(0:*), the values of -! Dn+v0(x), Dn+v0'(x). -! -! Output, real ( kind = 8 ) PDF, PDD, the values of Dv(x) and Dv'(x). -! - implicit none - - real ( kind = 8 ) dp(0:*) - real ( kind = 8 ) dv(0:*) - real ( kind = 8 ) ep - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - integer ( kind = 4 ) ja - integer ( kind = 4 ) k - integer ( kind = 4 ) l - integer ( kind = 4 ) m - integer ( kind = 4 ) na - integer ( kind = 4 ) nk - integer ( kind = 4 ) nv - real ( kind = 8 ) pd - real ( kind = 8 ) pd0 - real ( kind = 8 ) pd1 - real ( kind = 8 ) pdd - real ( kind = 8 ) pdf - real ( kind = 8 ) s0 - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) v1 - real ( kind = 8 ) v2 - real ( kind = 8 ) vh - real ( kind = 8 ) x - real ( kind = 8 ) xa - - xa = abs ( x ) - vh = v - v = v + sign ( 1.0D+00, v ) - nv = int ( v ) - v0 = v - nv - na = abs ( nv ) - ep = exp ( -0.25D+00 * x * x ) - - if ( 1 <= na ) then - ja = 1 - end if - - if ( 0.0D+00 <= v ) then - if ( v0 == 0.0D+00 ) then - pd0 = ep - pd1 = x * ep - else - do l = 0, ja - v1 = v0 + l - if ( xa <= 5.8D+00 ) then - call dvsa ( v1, x, pd1 ) - else - call dvla ( v1, x, pd1 ) - end if - if ( l == 0 ) then - pd0 = pd1 - end if - end do - end if - - dv(0) = pd0 - dv(1) = pd1 - do k = 2, na - pdf = x * pd1 - ( k + v0 - 1.0D+00 ) * pd0 - dv(k) = pdf - pd0 = pd1 - pd1 = pdf - end do - - else - - if ( x <= 0.0D+00 ) then - - if ( xa <= 5.8D+00 ) then - call dvsa ( v0, x, pd0 ) - v1 = v0 - 1.0D+00 - call dvsa ( v1, x, pd1 ) - else - call dvla ( v0, x, pd0 ) - v1 = v0 - 1.0D+00 - call dvla ( v1, x, pd1 ) - end if - - dv(0) = pd0 - dv(1) = pd1 - do k = 2, na - pd = ( - x * pd1 + pd0 ) / ( k - 1.0D+00 - v0 ) - dv(k) = pd - pd0 = pd1 - pd1 = pd - end do - - else if ( x <= 2.0D+00 ) then - - v2 = nv + v0 - if ( nv == 0 ) then - v2 = v2 - 1.0D+00 - end if - - nk = int ( - v2 ) - call dvsa ( v2, x, f1 ) - v1 = v2 + 1.0D+00 - call dvsa ( v1, x, f0 ) - dv(nk) = f1 - dv(nk-1) = f0 - do k = nk - 2, 0, -1 - f = x * f0 + ( k - v0 + 1.0D+00 ) * f1 - dv(k) = f - f1 = f0 - f0 = f - end do - - else - - if ( xa <= 5.8D+00 ) then - call dvsa ( v0, x, pd0 ) - else - call dvla ( v0, x, pd0 ) - end if - - dv(0) = pd0 - m = 100 + na - f1 = 0.0D+00 - f0 = 1.0D-30 - do k = m, 0, -1 - f = x * f0 + ( k - v0 + 1.0D+00 ) * f1 - if ( k <= na ) then - dv(k) = f - end if - f1 = f0 - f0 = f - end do - s0 = pd0 / f - do k = 0, na - dv(k) = s0 * dv(k) - end do - - end if - - end if - - do k = 0, na - 1 - v1 = abs ( v0 ) + k - if ( 0.0D+00 <= v ) then - dp(k) = 0.5D+00 * x * dv(k) - dv(k+1) - else - dp(k) = -0.5D+00 * x * dv(k) - v1 * dv(k+1) - end if - end do - - pdf = dv(na-1) - pdd = dp(na-1) - v = vh - - return -end -subroutine pbvv ( v, x, vv, vp, pvf, pvd ) - -!*****************************************************************************80 -! -!! PBVV computes parabolic cylinder functions Vv(x) and their derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 29 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) VV(0:*), VP(0:*), the values of Vv(x), Vv'(x). -! -! Output, real ( kind = 8 ) PVF, PVD, the values of Vv(x) and Vv'(x). -! - implicit none - - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - integer ( kind = 4 ) ja - integer ( kind = 4 ) k - integer ( kind = 4 ) kv - integer ( kind = 4 ) l - integer ( kind = 4 ) m - integer ( kind = 4 ) na - integer ( kind = 4 ) nv - real ( kind = 8 ) pi - real ( kind = 8 ) pv0 - real ( kind = 8 ) pvd - real ( kind = 8 ) pvf - real ( kind = 8 ) q2p - real ( kind = 8 ) qe - real ( kind = 8 ) s0 - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) v1 - real ( kind = 8 ) v2 - real ( kind = 8 ) vh - real ( kind = 8 ) vp(0:*) - real ( kind = 8 ) vv(0:*) - real ( kind = 8 ) x - real ( kind = 8 ) xa - - pi = 3.141592653589793D+00 - xa = abs ( x ) - vh = v - v = v + sign ( 1.0D+00, v ) - nv = int ( v ) - v0 = v - nv - na = abs ( nv ) - qe = exp ( 0.25D+00 * x * x ) - q2p = sqrt ( 2.0D+00 / pi ) - - if ( 1 <= na ) then - ja = 1 - end if - - if ( v <= 0.0D+00 ) then - - if ( v0 == 0.0D+00 ) then - - if ( xa <= 7.5D+00 ) then - call vvsa ( v0, x, pv0 ) - else - call vvla ( v0, x, pv0 ) - end if - - f0 = q2p * qe - f1 = x * f0 - vv(0) = pv0 - vv(1) = f0 - vv(2) = f1 - - else - - do l = 0, ja - v1 = v0 - l - if ( xa <= 7.5D+00 ) then - call vvsa ( v1, x, f1 ) - else - call vvla ( v1, x, f1 ) - end if - if ( l == 0 ) then - f0 = f1 - end if - end do - - vv(0) = f0 - vv(1) = f1 - - end if - - if ( v0 == 0.0D+00 ) then - kv = 3 - else - kv = 2 - end if - - do k = kv, na - f = x * f1 + ( k - v0 - 2.0D+00 ) * f0 - vv(k) = f - f0 = f1 - f1 = f - end do - - else - - if ( 0.0D+00 <= x .and. x <= 7.5D+00 ) then - - v2 = v - if ( v2 < 1.0D+00 ) then - v2 = v2 + 1.0D+00 - end if - - call vvsa ( v2, x, f1 ) - v1 = v2 - 1.0D+00 - kv = int ( v2 ) - call vvsa ( v1, x, f0 ) - vv(kv) = f1 - vv(kv-1) = f0 - do k = kv - 2, 0, - 1 - f = x * f0 - ( k + v0 + 2.0D+00 ) * f1 - if ( k <= na ) then - vv(k) = f - end if - f1 = f0 - f0 = f - end do - - else if ( 7.5D+00 < x ) then - - call vvla ( v0, x, pv0 ) - m = 100 + abs ( na ) - vv(1) = pv0 - f1 = 0.0D+00 - f0 = 1.0D-40 - do k = m, 0, -1 - f = x * f0 - ( k + v0 + 2.0D+00 ) * f1 - if ( k <= na ) then - vv(k) = f - end if - f1 = f0 - f0 = f - end do - s0 = pv0 / f - do k = 0, na - vv(k) = s0 * vv(k) - end do - - else - - if ( xa <= 7.5D+00 ) then - call vvsa ( v0, x, f0 ) - v1 = v0 + 1.0D+00 - call vvsa ( v1, x, f1 ) - else - call vvla ( v0, x, f0 ) - v1 = v0 + 1.0D+00 - call vvla ( v1, x, f1 ) - end if - - vv(0) = f0 - vv(1) = f1 - do k = 2, na - f = ( x * f1 - f0 ) / ( k + v0 ) - vv(k) = f - f0 = f1 - f1 = f - end do - - end if - - end if - - do k = 0, na - 1 - v1 = v0 + k - if ( 0.0D+00 <= v ) then - vp(k) = 0.5D+00 * x * vv(k) - ( v1 + 1.0D+00 ) * vv(k+1) - else - vp(k) = - 0.5D+00 * x * vv(k) + vv(k+1) - end if - end do - - pvf = vv(na-1) - pvd = vp(na-1) - v = vh - - return -end -subroutine pbwa ( a, x, w1f, w1d, w2f, w2d ) - -!*****************************************************************************80 -! -!! PBWA computes parabolic cylinder functions W(a,x) and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 29 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) A, the parameter. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) W1F, W1D, W2F, W2D, the values of -! W(a,x), W'(a,x), W(a,-x), W'(a,-x). -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) d(100) - real ( kind = 8 ) d1 - real ( kind = 8 ) d2 - real ( kind = 8 ) dl - real ( kind = 8 ) eps - real ( kind = 8 ) f1 - real ( kind = 8 ) f2 - real ( kind = 8 ) g1 - real ( kind = 8 ) g2 - real ( kind = 8 ) h(100) - real ( kind = 8 ) h0 - real ( kind = 8 ) h1 - real ( kind = 8 ) hl - integer ( kind = 4 ) k - integer ( kind = 4 ) l1 - integer ( kind = 4 ) l2 - integer ( kind = 4 ) m - real ( kind = 8 ) p0 - real ( kind = 8 ) r - real ( kind = 8 ) r1 - real ( kind = 8 ) ugi - real ( kind = 8 ) ugr - real ( kind = 8 ) vgi - real ( kind = 8 ) vgr - real ( kind = 8 ) w1d - real ( kind = 8 ) w1f - real ( kind = 8 ) w2d - real ( kind = 8 ) w2f - real ( kind = 8 ) x - real ( kind = 8 ) x1 - real ( kind = 8 ) x2 - real ( kind = 8 ) y1 - real ( kind = 8 ) y1d - real ( kind = 8 ) y1f - real ( kind = 8 ) y2d - real ( kind = 8 ) y2f - - eps = 1.0D-15 - p0 = 0.59460355750136D+00 - - if ( a == 0.0D+00 ) then - g1 = 3.625609908222D+00 - g2 = 1.225416702465D+00 - else - x1 = 0.25D+00 - y1 = 0.5D+00 * a - call cgama ( x1, y1, 1, ugr, ugi ) - g1 = sqrt ( ugr * ugr + ugi * ugi ) - x2 = 0.75D+00 - call cgama ( x2, y1, 1, vgr, vgi ) - g2 = sqrt ( vgr * vgr + vgi * vgi ) - end if - - f1 = sqrt ( g1 / g2 ) - f2 = sqrt ( 2.0D+00 * g2 / g1 ) - h0 = 1.0D+00 - h1 = a - h(1) = a - do l1 = 4, 200, 2 - m = l1 / 2 - hl = a * h1 - 0.25D+00 * ( l1 - 2.0D+00 ) * ( l1 - 3.0D+00 ) * h0 - h(m) = hl - h0 = h1 - h1 = hl - end do - y1f = 1.0D+00 - r = 1.0D+00 - do k = 1, 100 - r = 0.5D+00 * r * x * x / ( k * ( 2.0D+00 * k - 1.0D+00 ) ) - r1 = h(k) * r - y1f = y1f + r1 - if ( abs ( r1 / y1f ) <= eps .and. 30 < k ) then - exit - end if - end do - - y1d = a - r = 1.0D+00 - do k = 1, 100 - r = 0.5D+00 * r * x * x / ( k * ( 2.0D+00 * k + 1.0D+00 ) ) - r1 = h(k+1) * r - y1d = y1d + r1 - if ( abs ( r1 / y1d ) <= eps .and. 30 < k ) then - exit - end if - end do - - y1d = x * y1d - d1 = 1.0D+00 - d2 = a - d(1) = 1.0D+00 - d(2) = a - do l2 = 5, 160, 2 - m = ( l2 + 1 ) / 2 - dl = a * d2 - 0.25D+00 * ( l2 - 2.0D+00 ) * ( l2 - 3.0D+00 ) * d1 - d(m) = dl - d1 = d2 - d2 = dl - end do - - y2f = 1.0D+00 - r = 1.0D+00 - do k = 1, 100 - r = 0.5D+00 * r * x * x / ( k * ( 2.0D+00 * k + 1.0D+00 ) ) - r1 = d(k+1) * r - y2f = y2f + r1 - if ( abs ( r1 / y2f ) <= eps .and. 30 < k ) then - exit - end if - end do - - y2f = x * y2f - y2d = 1.0D+00 - r = 1.0D+00 - do k = 1, 100 - r = 0.5D+00 * r * x * x / ( k * ( 2.0D+00 * k - 1.0D+00 ) ) - r1 = d(k+1) * r - y2d = y2d + r1 - if ( abs ( r1 / y2d ) <= eps .and. 30 < k ) then - exit - end if - end do - - w1f = p0 * ( f1 * y1f - f2 * y2f ) - w2f = p0 * ( f1 * y1f + f2 * y2f ) - w1d = p0 * ( f1 * y1d - f2 * y2d ) - w2d = p0 * ( f1 * y1d + f2 * y2d ) - - return -end -subroutine psi ( x, ps ) - -!*****************************************************************************80 -! -!! PSI computes the PSI function. -! -! Licensing: -! -! The original FORTRAN77 version of this routine is copyrighted by -! Shanjie Zhang and Jianming Jin. However, they give permission to -! incorporate this routine into a user program that the copyright -! is acknowledged. -! -! Modified: -! -! 08 September 2007 -! -! Author: -! -! Original FORTRAN77 by Shanjie Zhang, Jianming Jin. -! FORTRAN90 version by John Burkardt. -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45 -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) PS, the value of the PSI function. -! - implicit none - - real ( kind = 8 ), parameter :: a1 = -0.83333333333333333D-01 - real ( kind = 8 ), parameter :: a2 = 0.83333333333333333D-02 - real ( kind = 8 ), parameter :: a3 = -0.39682539682539683D-02 - real ( kind = 8 ), parameter :: a4 = 0.41666666666666667D-02 - real ( kind = 8 ), parameter :: a5 = -0.75757575757575758D-02 - real ( kind = 8 ), parameter :: a6 = 0.21092796092796093D-01 - real ( kind = 8 ), parameter :: a7 = -0.83333333333333333D-01 - real ( kind = 8 ), parameter :: a8 = 0.4432598039215686D+00 - real ( kind = 8 ), parameter :: el = 0.5772156649015329D+00 - integer ( kind = 4 ) k - integer ( kind = 4 ) n - real ( kind = 8 ), parameter :: pi = 3.141592653589793D+00 - real ( kind = 8 ) ps - real ( kind = 8 ) s - real ( kind = 8 ) x - real ( kind = 8 ) x2 - real ( kind = 8 ) xa - - xa = abs ( x ) - s = 0.0D+00 - - if ( x == aint ( x ) .and. x <= 0.0D+00 ) then - - ps = 1.0D+300 - return - - else if ( xa == aint ( xa ) ) then - - n = int ( xa ) - do k = 1, n - 1 - s = s + 1.0D+00 / real ( k, kind = 8 ) - end do - - ps = - el + s - - else if ( xa + 0.5D+00 == aint ( xa + 0.5D+00 ) ) then - - n = int ( xa - 0.5D+00 ) - - do k = 1, n - s = s + 1.0D+00 / real ( 2 * k - 1, kind = 8 ) - end do - - ps = - el + 2.0D+00 * s - 1.386294361119891D+00 - - else - - if ( xa < 10.0D+00 ) then - - n = 10 - int ( xa ) - do k = 0, n - 1 - s = s + 1.0D+00 / ( xa + real ( k, kind = 8 ) ) - end do - - xa = xa + real ( n, kind = 8 ) - - end if - - x2 = 1.0D+00 / ( xa * xa ) - - ps = log ( xa ) - 0.5D+00 / xa + x2 * ((((((( & - a8 & - * x2 + a7 ) & - * x2 + a6 ) & - * x2 + a5 ) & - * x2 + a4 ) & - * x2 + a3 ) & - * x2 + a2 ) & - * x2 + a1 ) - - ps = ps - s - - end if - - if ( x < 0.0D+00 ) then - ps = ps - pi * cos ( pi * x ) / sin ( pi * x ) - 1.0D+00 / x - end if - - return -end -subroutine qstar ( m, n, c, ck, ck1, qs, qt ) - -!*****************************************************************************80 -! -!! QSTAR computes Q*mn(-ic) for oblate radial functions with a small argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 18 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... -! -! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... -! -! Input, real ( kind = 8 ) C, spheroidal parameter. -! -! Input, real ( kind = 8 ) CK(*), ? -! -! Input, real ( kind = 8 ) CK1, ? -! -! Output, real ( kind = 8 ) QS, ? -! -! Output, real ( kind = 8 ) QT, ? -! - implicit none - - real ( kind = 8 ) ap(200) - real ( kind = 8 ) c - real ( kind = 8 ) ck(200) - real ( kind = 8 ) ck1 - integer ( kind = 4 ) i - integer ( kind = 4 ) ip - integer ( kind = 4 ) k - integer ( kind = 4 ) l - integer ( kind = 4 ) m - integer ( kind = 4 ) n - real ( kind = 8 ) qs - real ( kind = 8 ) qs0 - real ( kind = 8 ) qt - real ( kind = 8 ) r - real ( kind = 8 ) s - real ( kind = 8 ) sk - - if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then - ip = 0 - else - ip = 1 - end if - - r = 1.0D+00 / ck(1) ** 2 - ap(1) = r - do i = 1, m - s = 0.0D+00 - do l = 1, i - sk = 0.0D+00 - do k = 0, l - sk = sk + ck(k+1) * ck(l-k+1) - end do - s = s + sk * ap(i-l+1) - end do - ap(i+1) = -r * s - end do - - qs0 = ap(m+1) - do l = 1, m - r = 1.0D+00 - do k = 1, l - r = r * ( 2.0D+00 * k + ip ) & - * ( 2.0D+00 * k - 1.0D+00 + ip ) / ( 2.0D+00 * k ) ** 2 - end do - qs0 = qs0 + ap(m-l+1) * r - end do - - qs = ( -1.0D+00 ) ** ip * ck1 * ( ck1 * qs0 ) / c - qt = - 2.0D+00 / ck1 * qs - - return -end -function r8_gamma_log ( x ) - -!*****************************************************************************80 -! -!! R8_GAMMA_LOG evaluates the logarithm of the gamma function. -! -! Discussion: -! -! This routine calculates the LOG(GAMMA) function for a positive real -! argument X. Computation is based on an algorithm outlined in -! references 1 and 2. The program uses rational functions that -! theoretically approximate LOG(GAMMA) to at least 18 significant -! decimal digits. The approximation for X > 12 is from reference -! 3, while approximations for X < 12.0 are similar to those in -! reference 1, but are unpublished. -! -! Licensing: -! -! This code is distributed under the GNU LGPL license. -! -! Modified: -! -! 15 April 2013 -! -! Author: -! -! Original FORTRAN77 version by William Cody, Laura Stoltz. -! FORTRAN90 version by John Burkardt. -! -! Reference: -! -! William Cody, Kenneth Hillstrom, -! Chebyshev Approximations for the Natural Logarithm of the -! Gamma Function, -! Mathematics of Computation, -! Volume 21, Number 98, April 1967, pages 198-203. -! -! Kenneth Hillstrom, -! ANL/AMD Program ANLC366S, DGAMMA/DLGAMA, -! May 1969. -! -! John Hart, Ward Cheney, Charles Lawson, Hans Maehly, -! Charles Mesztenyi, John Rice, Henry Thatcher, -! Christoph Witzgall, -! Computer Approximations, -! Wiley, 1968, -! LC: QA297.C64. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument of the function. -! -! Output, real ( kind = 8 ) R8_GAMMA_LOG, the value of the function. -! - implicit none - - real ( kind = 8 ), dimension ( 7 ) :: c = (/ & - -1.910444077728D-03, & - 8.4171387781295D-04, & - -5.952379913043012D-04, & - 7.93650793500350248D-04, & - -2.777777777777681622553D-03, & - 8.333333333333333331554247D-02, & - 5.7083835261D-03 /) - real ( kind = 8 ) corr - real ( kind = 8 ) :: d1 = -5.772156649015328605195174D-01 - real ( kind = 8 ) :: d2 = 4.227843350984671393993777D-01 - real ( kind = 8 ) :: d4 = 1.791759469228055000094023D+00 - real ( kind = 8 ), parameter :: frtbig = 2.25D+76 - integer ( kind = 4 ) i - real ( kind = 8 ), dimension ( 8 ) :: p1 = (/ & - 4.945235359296727046734888D+00, & - 2.018112620856775083915565D+02, & - 2.290838373831346393026739D+03, & - 1.131967205903380828685045D+04, & - 2.855724635671635335736389D+04, & - 3.848496228443793359990269D+04, & - 2.637748787624195437963534D+04, & - 7.225813979700288197698961D+03 /) - real ( kind = 8 ), dimension ( 8 ) :: p2 = (/ & - 4.974607845568932035012064D+00, & - 5.424138599891070494101986D+02, & - 1.550693864978364947665077D+04, & - 1.847932904445632425417223D+05, & - 1.088204769468828767498470D+06, & - 3.338152967987029735917223D+06, & - 5.106661678927352456275255D+06, & - 3.074109054850539556250927D+06 /) - real ( kind = 8 ), dimension ( 8 ) :: p4 = (/ & - 1.474502166059939948905062D+04, & - 2.426813369486704502836312D+06, & - 1.214755574045093227939592D+08, & - 2.663432449630976949898078D+09, & - 2.940378956634553899906876D+10, & - 1.702665737765398868392998D+11, & - 4.926125793377430887588120D+11, & - 5.606251856223951465078242D+11 /) - real ( kind = 8 ), dimension ( 8 ) :: q1 = (/ & - 6.748212550303777196073036D+01, & - 1.113332393857199323513008D+03, & - 7.738757056935398733233834D+03, & - 2.763987074403340708898585D+04, & - 5.499310206226157329794414D+04, & - 6.161122180066002127833352D+04, & - 3.635127591501940507276287D+04, & - 8.785536302431013170870835D+03 /) - real ( kind = 8 ), dimension ( 8 ) :: q2 = (/ & - 1.830328399370592604055942D+02, & - 7.765049321445005871323047D+03, & - 1.331903827966074194402448D+05, & - 1.136705821321969608938755D+06, & - 5.267964117437946917577538D+06, & - 1.346701454311101692290052D+07, & - 1.782736530353274213975932D+07, & - 9.533095591844353613395747D+06 /) - real ( kind = 8 ), dimension ( 8 ) :: q4 = (/ & - 2.690530175870899333379843D+03, & - 6.393885654300092398984238D+05, & - 4.135599930241388052042842D+07, & - 1.120872109616147941376570D+09, & - 1.488613728678813811542398D+10, & - 1.016803586272438228077304D+11, & - 3.417476345507377132798597D+11, & - 4.463158187419713286462081D+11 /) - real ( kind = 8 ) r8_gamma_log - real ( kind = 8 ) res - real ( kind = 8 ), parameter :: sqrtpi = 0.9189385332046727417803297D+00 - real ( kind = 8 ) x - real ( kind = 8 ), parameter :: xbig = 2.55D+305 - real ( kind = 8 ) xden - real ( kind = 8 ), parameter :: xinf = 1.79D+308 - real ( kind = 8 ) xm1 - real ( kind = 8 ) xm2 - real ( kind = 8 ) xm4 - real ( kind = 8 ) xnum - real ( kind = 8 ) y - real ( kind = 8 ) ysq - - y = x - - if ( 0.0D+00 < y .and. y <= xbig ) then - - if ( y <= epsilon ( y ) ) then - - res = - log ( y ) -! -! EPS < X <= 1.5. -! - else if ( y <= 1.5D+00 ) then - - if ( y < 0.6796875D+00 ) then - corr = -log ( y ) - xm1 = y - else - corr = 0.0D+00 - xm1 = ( y - 0.5D+00 ) - 0.5D+00 - end if - - if ( y <= 0.5D+00 .or. 0.6796875D+00 <= y ) then - - xden = 1.0D+00 - xnum = 0.0D+00 - do i = 1, 8 - xnum = xnum * xm1 + p1(i) - xden = xden * xm1 + q1(i) - end do - - res = corr + ( xm1 * ( d1 + xm1 * ( xnum / xden ) ) ) - - else - - xm2 = ( y - 0.5D+00 ) - 0.5D+00 - xden = 1.0D+00 - xnum = 0.0D+00 - do i = 1, 8 - xnum = xnum * xm2 + p2(i) - xden = xden * xm2 + q2(i) - end do - - res = corr + xm2 * ( d2 + xm2 * ( xnum / xden ) ) - - end if -! -! 1.5 < X <= 4.0. -! - else if ( y <= 4.0D+00 ) then - - xm2 = y - 2.0D+00 - xden = 1.0D+00 - xnum = 0.0D+00 - do i = 1, 8 - xnum = xnum * xm2 + p2(i) - xden = xden * xm2 + q2(i) - end do - - res = xm2 * ( d2 + xm2 * ( xnum / xden ) ) -! -! 4.0 < X <= 12.0. -! - else if ( y <= 12.0D+00 ) then - - xm4 = y - 4.0D+00 - xden = -1.0D+00 - xnum = 0.0D+00 - do i = 1, 8 - xnum = xnum * xm4 + p4(i) - xden = xden * xm4 + q4(i) - end do - - res = d4 + xm4 * ( xnum / xden ) -! -! Evaluate for 12 <= argument. -! - else - - res = 0.0D+00 - - if ( y <= frtbig ) then - - res = c(7) - ysq = y * y - - do i = 1, 6 - res = res / ysq + c(i) - end do - - end if - - res = res / y - corr = log ( y ) - res = res + sqrtpi - 0.5D+00 * corr - res = res + y * ( corr - 1.0D+00 ) - - end if -! -! Return for bad arguments. -! - else - - res = xinf - - end if -! -! Final adjustments and return. -! - r8_gamma_log = res - - return -end -subroutine rctj ( n, x, nm, rj, dj ) - -!*****************************************************************************80 -! -!! RCTJ computes Riccati-Bessel function of the first kind, and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 18 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of jn(x). -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, real ( kind = 8 ) RJ(0:N), the values of x jn(x). -! -! Output, real ( kind = 8 ) DJ(0:N), the values of [x jn(x)]'. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) cs - real ( kind = 8 ) dj(0:n) - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - real ( kind = 8 ) rj(0:n) - real ( kind = 8 ) rj0 - real ( kind = 8 ) rj1 - real ( kind = 8 ) x - - nm = n - - if ( abs ( x ) < 1.0D-100 ) then - do k = 0, n - rj(k) = 0.0D+00 - dj(k) = 0.0D+00 - end do - dj(0) = 1.0D+00 - return - end if - - rj(0) = sin ( x ) - rj(1) = rj(0) / x - cos ( x ) - rj0 = rj(0) - rj1 = rj(1) - - if ( 2 <= n ) then - - m = msta1 ( x, 200 ) - - if ( m < n ) then - nm = m - else - m = msta2 ( x, n, 15 ) - end if - - f0 = 0.0D+00 - f1 = 1.0D-100 - do k = m, 0, -1 - f = ( 2.0D+00 * k + 3.0D+00 ) * f1 / x - f0 - if ( k <= nm ) then - rj(k) = f - end if - f0 = f1 - f1 = f - end do - - if ( abs ( rj1 ) < abs ( rj0 ) ) then - cs = rj0 / f - else - cs = rj1 / f0 - end if - - do k = 0, nm - rj(k) = cs * rj(k) - end do - - end if - - dj(0) = cos ( x ) - do k = 1, nm - dj(k) = - k * rj(k) / x + rj(k-1) - end do - - return -end -subroutine rcty ( n, x, nm, ry, dy ) - -!*****************************************************************************80 -! -!! RCTY computes Riccati-Bessel function of the second kind, and derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 18 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of yn(x). -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, real ( kind = 8 ) RY(0:N), the values of x yn(x). -! -! Output, real ( kind = 8 ) DY(0:N), the values of [x yn(x)]'. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) dy(0:n) - integer ( kind = 4 ) k - integer ( kind = 4 ) nm - real ( kind = 8 ) rf0 - real ( kind = 8 ) rf1 - real ( kind = 8 ) rf2 - real ( kind = 8 ) ry(0:n) - real ( kind = 8 ) x - - nm = n - - if ( x < 1.0D-60 ) then - do k = 0, n - ry(k) = -1.0D+300 - dy(k) = 1.0D+300 - end do - ry(0) = -1.0D+00 - dy(0) = 0.0D+00 - return - end if - - ry(0) = - cos ( x ) - ry(1) = ry(0) / x - sin ( x ) - rf0 = ry(0) - rf1 = ry(1) - do k = 2, n - rf2 = ( 2.0D+00 * k - 1.0D+00 ) * rf1 / x - rf0 - if ( 1.0D+300 < abs ( rf2 ) ) then - exit - end if - ry(k) = rf2 - rf0 = rf1 - rf1 = rf2 - end do - - nm = k - 1 - dy(0) = sin ( x ) - do k = 1, nm - dy(k) = - k * ry(k) / x + ry(k-1) - end do - - return -end -subroutine refine ( kd, m, q, a, iflag ) - -!*****************************************************************************80 -! -!! REFINE refines an estimate of the characteristic value of Mathieu functions. -! -! Discussion: -! -! This procedure calculates the accurate characteristic value -! by the secant method. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 20 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) KD, the case code: -! 1, for cem(x,q) ( m = 0,2,4,...) -! 2, for cem(x,q) ( m = 1,3,5,...) -! 3, for sem(x,q) ( m = 1,3,5,...) -! 4, for sem(x,q) ( m = 2,4,6,...) -! -! Input, integer ( kind = 4 ) M, the order of the Mathieu functions. -! -! Input, real ( kind = 8 ) Q, the parameter of the Mathieu functions. -! -! Input/output, real ( kind = 8 ) A, the characteristic value, which -! should have been refined on output. -! - implicit none - - real ( kind = 8 ) a - real ( kind = 8 ) ca - real ( kind = 8 ) delta - real ( kind = 8 ) eps - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - integer ( kind = 4 ) it - integer ( kind = 4 ) iflag - integer ( kind = 4 ) kd - integer ( kind = 4 ) m - integer ( kind = 4 ) mj - real ( kind = 8 ) q - real ( kind = 8 ) x - real ( kind = 8 ) x0 - real ( kind = 8 ) x1 - - eps = 1.0D-14 - mj = 10 + m - ca = a - delta = 0.0D+00 - x0 = a - call cvf ( kd, m, q, x0, mj, f0 ) - x1 = 1.002D+00 * a - call cvf ( kd, m, q, x1, mj, f1 ) - - do - - do it = 1, 100 - mj = mj + 1 - x = x1 - ( x1 - x0 ) / ( 1.0D+00 - f0 / f1 ) - call cvf ( kd, m, q, x, mj, f ) - if ( abs ( 1.0D+00 - x1 / x ) < eps .or. f == 0.0D+00 ) then - exit - end if - x0 = x1 - f0 = f1 - x1 = x - f1 = f - end do - - a = x - - if ( 0.05D+00 < delta ) then - a = ca - if ( iflag < 0 ) then - iflag = -10 - end if - return - end if - - if ( abs ( ( a - ca ) / ca ) <= 0.05D+00 ) then - exit - end if - - x0 = ca - delta = delta + 0.005D+00 - call cvf ( kd, m, q, x0, mj, f0 ) - x1 = ( 1.0D+00 + delta ) * ca - call cvf ( kd, m, q, x1, mj, f1 ) - - end do - - return -end -subroutine rmn1 ( m, n, c, x, df, kd, r1f, r1d ) - -!*****************************************************************************80 -! -!! RMN1 computes prolate and oblate spheroidal functions of the first kind. -! -! Discussion: -! -! This procedure computes prolate and oblate spheroidal radial -! functions of the first kind for given m, n, c and x. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 29 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... -! -! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... -! -! Input, real ( kind = 8 ) C, spheroidal parameter. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Input, real ( kind = 8 ) DF(*), the expansion coefficients. -! -! Input, integer ( kind = 4 ) KD, the function code. -! 1, the prolate function. -! -1, the oblate function. -! -! Output, real ( kind = 8 ) R1F, R1D, the function and derivative. -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) b0 - real ( kind = 8 ) c - real ( kind = 8 ) ck(200) - real ( kind = 8 ) cx - real ( kind = 8 ) df(200) - real ( kind = 8 ) dj(0:251) - real ( kind = 8 ) eps - integer ( kind = 4 ) ip - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) kd - integer ( kind = 4 ) l - integer ( kind = 4 ) lg - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nm - integer ( kind = 4 ) nm1 - integer ( kind = 4 ) nm2 - integer ( kind = 4 ) np - real ( kind = 8 ) r - real ( kind = 8 ) r0 - real ( kind = 8 ) r1 - real ( kind = 8 ) r1d - real ( kind = 8 ) r1f - real ( kind = 8 ) r2 - real ( kind = 8 ) r3 - real ( kind = 8 ) reg - real ( kind = 8 ) sa0 - real ( kind = 8 ) sj(0:251) - real ( kind = 8 ) suc - real ( kind = 8 ) sud - real ( kind = 8 ) sum - real ( kind = 8 ) sw - real ( kind = 8 ) sw1 - real ( kind = 8 ) x - - eps = 1.0D-14 - nm1 = int ( ( n - m ) / 2 ) - if ( n - m == 2 * nm1 ) then - ip = 0 - else - ip = 1 - end if - nm = 25 + nm1 + int ( c ) - reg = 1.0D+00 - if ( 80 < m + nm ) then - reg = 1.0D-200 - end if - r0 = reg - do j = 1, 2 * m + ip - r0 = r0 * j - end do - r = r0 - suc = r * df(1) - do k = 2, nm - r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & - / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) - suc = suc + r * df(k) - - if ( nm1 < k .and. abs ( suc - sw ) < abs ( suc ) * eps ) then - exit - end if - - sw = suc - - end do - - if ( x == 0.0D+00 ) then - - call sckb ( m, n, c, df, ck ) - sum = 0.0D+00 - do j = 1, nm - sum = sum + ck(j) - if ( abs ( sum - sw1 ) < abs ( sum ) * eps ) then - exit - end if - sw1 = sum - end do - - r1 = 1.0D+00 - do j = 1, ( n + m + ip ) / 2 - r1 = r1 * ( j + 0.5D+00 * ( n + m + ip ) ) - end do - - r2 = 1.0D+00 - do j = 1, m - r2 = 2.0D+00 * c * r2 * j - end do - - r3 = 1.0D+00 - do j = 1, ( n - m - ip ) / 2 - r3 = r3 * j - end do - - sa0 = ( 2.0D+00 * ( m + ip ) + 1.0D+00 ) * r1 & - / ( 2.0D+00 ** n * c ** ip * r2 * r3 ) - - if ( ip == 0 ) then - r1f = sum / ( sa0 * suc ) * df(1) * reg - r1d = 0.0D+00 - else if ( ip == 1 ) then - r1f = 0.0D+00 - r1d = sum / ( sa0 * suc ) * df(1) * reg - end if - - return - - end if - - cx = c * x - nm2 = 2 * nm + m - call sphj ( nm2, cx, nm2, sj, dj ) - a0 = ( 1.0D+00 - kd / ( x * x ) ) ** ( 0.5D+00 * m ) / suc - r1f = 0.0D+00 - do k = 1, nm - l = 2 * k + m - n - 2 + ip - if ( l == 4 * int ( l / 4 ) ) then - lg = 1 - else - lg = -1 - end if - if ( k == 1 ) then - r = r0 - else - r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & - / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) - end if - np = m + 2 * k - 2 + ip - r1f = r1f + lg * r * df(k) * sj(np) - if ( nm1 < k .and. abs ( r1f - sw ) < abs ( r1f ) * eps ) then - exit - end if - sw = r1f - end do - - r1f = r1f * a0 - b0 = kd * m / x ** 3.0D+00 / ( 1.0D+00 - kd / ( x * x ) ) * r1f - sud = 0.0D+00 - - do k = 1, nm - - l = 2 * k + m - n - 2 + ip - - if ( l == 4 * int ( l / 4 ) ) then - lg = 1 - else - lg = -1 - end if - - if ( k == 1 ) then - r = r0 - else - r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & - / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) - end if - - np = m + 2 * k - 2 + ip - sud = sud + lg * r * df(k) * dj(np) - if ( nm1 < k .and. abs ( sud - sw ) < abs ( sud ) * eps ) then - exit - end if - sw = sud - end do - - r1d = b0 + a0 * c * sud - - return -end -subroutine rmn2l ( m, n, c, x, df, kd, r2f, r2d, id ) - -!*****************************************************************************80 -! -!! RMN2L: prolate and oblate spheroidal functions, second kind, large CX. -! -! Discussion: -! -! This procedure computes prolate and oblate spheroidal radial functions -! of the second kind for given m, n, c and a large cx. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 30 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... -! -! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... -! -! Input, real ( kind = 8 ) C, spheroidal parameter. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Input, real ( kind = 8 ) DF(*), the expansion coefficients. -! -! Input, integer ( kind = 4 ) KD, the function code. -! 1, the prolate function. -! -1, the oblate function. -! -! Output, real ( kind = 8 ) R2F, R2D, the function and derivative values. -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) b0 - real ( kind = 8 ) c - real ( kind = 8 ) cx - real ( kind = 8 ) df(200) - real ( kind = 8 ) dy(0:251) - real ( kind = 8 ) eps - real ( kind = 8 ) eps1 - real ( kind = 8 ) eps2 - integer ( kind = 4 ) id - integer ( kind = 4 ) id1 - integer ( kind = 4 ) id2 - integer ( kind = 4 ) ip - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) kd - integer ( kind = 4 ) l - integer ( kind = 4 ) lg - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nm - integer ( kind = 4 ) nm1 - integer ( kind = 4 ) nm2 - integer ( kind = 4 ) np - real ( kind = 8 ) r - real ( kind = 8 ) r0 - real ( kind = 8 ) r2d - real ( kind = 8 ) r2f - real ( kind = 8 ) reg - real ( kind = 8 ) sw - real ( kind = 8 ) suc - real ( kind = 8 ) sud - real ( kind = 8 ) sy(0:251) - real ( kind = 8 ) x - - eps = 1.0D-14 - - nm1 = int ( ( n - m ) / 2 ) - - if ( n - m == 2 * nm1 ) then - ip = 0 - else - ip = 1 - end if - nm = 25 + nm1 + int ( c ) - - if ( 80 < m + nm ) then - reg = 1.0D-200 - else - reg = 1.0D+00 - end if - nm2 = 2 * nm + m - cx = c * x - call sphy ( nm2, cx, nm2, sy, dy ) - r0 = reg - do j = 1, 2 * m + ip - r0 = r0 * j - end do - r = r0 - suc = r * df(1) - do k = 2, nm - r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & - / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) - suc = suc + r * df(k) - if ( nm1 < k .and. abs ( suc - sw ) < abs ( suc ) * eps ) then - exit - end if - sw = suc - end do - - a0 = ( 1.0D+00 - kd / ( x * x ) ) ** ( 0.5D+00 * m ) / suc - r2f = 0.0D+00 - do k = 1, nm - l = 2 * k + m - n - 2 + ip - if ( l == 4 * int ( l / 4 ) ) then - lg = 1 - else - lg = -1 - end if - - if ( k == 1 ) then - r = r0 - else - r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & - / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) - end if - - np = m + 2 * k - 2 + ip - r2f = r2f + lg * r * ( df(k) * sy(np) ) - eps1 = abs ( r2f - sw ) - if ( nm1 < k .and. eps1 < abs ( r2f ) * eps ) then - exit - end if - sw = r2f - end do - - id1 = int ( log10 ( eps1 / abs ( r2f ) + eps ) ) - r2f = r2f * a0 - - if ( nm2 <= np ) then - id = 10 - return - end if - - b0 = kd * m / x ** 3.0D+00 / ( 1.0D+00 - kd / ( x * x ) ) * r2f - sud = 0.0D+00 - do k = 1, nm - l = 2 * k + m - n - 2 + ip - if ( l == 4 * int ( l / 4 ) ) then - lg = 1 - else - lg = -1 - end if - if (k == 1) then - r = r0 - else - r = r * ( m + k - 1.0D+00 ) * ( m + k + ip - 1.5D+00 ) & - / ( k - 1.0D+00 ) / ( k + ip - 1.5D+00 ) - end if - np = m + 2 * k - 2 + ip - sud = sud + lg * r * ( df(k) * dy(np) ) - eps2 = abs ( sud - sw ) - if ( nm1 < k .and. eps2 < abs ( sud ) * eps ) then - exit - end if - sw = sud - end do - - r2d = b0 + a0 * c * sud - id2 = int ( log10 ( eps2 / abs ( sud ) + eps ) ) - id = max ( id1, id2 ) - - return -end -subroutine rmn2so ( m, n, c, x, cv, df, kd, r2f, r2d ) - -!*****************************************************************************80 -! -!! RMN2SO: oblate radial functions of the second kind with small argument. -! -! Discussion: -! -! This procedure computes oblate radial functions of the second kind -! with a small argument, Rmn(-ic,ix) and Rmn'(-ic,ix). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 27 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... -! -! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... -! -! Input, real ( kind = 8 ) C, spheroidal parameter. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Input, real ( kind = 8 ) CV, the characteristic value. -! -! Input, real ( kind = 8 ) DF(*), the expansion coefficients. -! -! Input, integer ( kind = 4 ) KD, the function code. -! 1, the prolate function. -! -1, the oblate function. -! -! Output, real ( kind = 8 ) R2F, R2D, the values of Rmn(-ic,ix) -! and Rmn'(-ic,ix). -! - implicit none - - real ( kind = 8 ) bk(200) - real ( kind = 8 ) c - real ( kind = 8 ) ck(200) - real ( kind = 8 ) ck1 - real ( kind = 8 ) ck2 - real ( kind = 8 ) cv - real ( kind = 8 ) df(200) - real ( kind = 8 ) dn(200) - real ( kind = 8 ) eps - real ( kind = 8 ) gd - real ( kind = 8 ) gf - real ( kind = 8 ) h0 - integer ( kind = 4 ) ip - integer ( kind = 4 ) j - integer ( kind = 4 ) kd - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nm - real ( kind = 8 ) pi - real ( kind = 8 ) qs - real ( kind = 8 ) qt - real ( kind = 8 ) r1d - real ( kind = 8 ) r1f - real ( kind = 8 ) r2d - real ( kind = 8 ) r2f - real ( kind = 8 ) sum - real ( kind = 8 ) sw - real ( kind = 8 ) x - - if ( abs ( df(1) ) <= 1.0D-280 ) then - r2f = 1.0D+300 - r2d = 1.0D+300 - return - end if - - eps = 1.0D-14 - pi = 3.141592653589793D+00 - nm = 25 + int ( ( n - m ) / 2 + c ) - if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then - ip = 0 - else - ip = 1 - end if - - call sckb ( m, n, c, df, ck ) - call kmn ( m, n, c, cv, kd, df, dn, ck1, ck2 ) - call qstar ( m, n, c, ck, ck1, qs, qt ) - call cbk ( m, n, c, cv, qt, ck, bk ) - - if ( x == 0.0D+00 ) then - - sum = 0.0D+00 - do j = 1, nm - sum = sum + ck(j) - if ( abs ( sum - sw ) < abs ( sum ) * eps ) then - exit - end if - sw = sum - end do - - if ( ip == 0 ) then - r1f = sum / ck1 - r2f = - 0.5D+00 * pi * qs * r1f - r2d = qs * r1f + bk(1) - else if ( ip == 1 ) then - r1d = sum / ck1 - r2f = bk(1) - r2d = -0.5D+00 * pi * qs * r1d - end if - - return - - else - - call gmn ( m, n, c, x, bk, gf, gd ) - call rmn1 ( m, n, c, x, df, kd, r1f, r1d ) - h0 = atan ( x ) - 0.5D+00 * pi - r2f = qs * r1f * h0 + gf - r2d = qs * ( r1d * h0 + r1f / ( 1.0D+00 + x * x ) ) + gd - - end if - - return -end -subroutine rmn2sp ( m, n, c, x, cv, df, kd, r2f, r2d ) - -!*****************************************************************************80 -! -!! RMN2SP: prolate, oblate spheroidal radial functions, kind 2, small argument. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 28 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... -! -! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... -! -! Input, real ( kind = 8 ) C, spheroidal parameter. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Input, real ( kind = 8 ) CV, the characteristic value. -! -! Input, real ( kind = 8 ) DF(*), the expansion coefficients. -! -! Input, integer ( kind = 4 ) KD, the function code. -! 1, the prolate function. -! -1, the oblate function. -! -! Output, real ( kind = 8 ) R2F, R2D, the values of the function and -! its derivative. -! - implicit none - - real ( kind = 8 ) c - real ( kind = 8 ) ck1 - real ( kind = 8 ) ck2 - real ( kind = 8 ) cv - real ( kind = 8 ) df(200) - real ( kind = 8 ) dn(200) - real ( kind = 8 ) eps - real ( kind = 8 ) ga - real ( kind = 8 ) gb - real ( kind = 8 ) gc - integer ( kind = 4 ) ip - integer ( kind = 4 ) j - integer ( kind = 4 ) j1 - integer ( kind = 4 ) j2 - integer ( kind = 4 ) k - integer ( kind = 4 ) kd - integer ( kind = 4 ) ki - integer ( kind = 4 ) l1 - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nm - integer ( kind = 4 ) nm1 - integer ( kind = 4 ) nm2 - integer ( kind = 4 ) nm3 - real ( kind = 8 ) pd(0:251) - real ( kind = 8 ) pm(0:251) - real ( kind = 8 ) qd(0:251) - real ( kind = 8 ) qm(0:251) - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) r2d - real ( kind = 8 ) r2f - real ( kind = 8 ) r3 - real ( kind = 8 ) r4 - real ( kind = 8 ) sd - real ( kind = 8 ) sd0 - real ( kind = 8 ) sd1 - real ( kind = 8 ) sd2 - real ( kind = 8 ) sdm - real ( kind = 8 ) sf - real ( kind = 8 ) spd1 - real ( kind = 8 ) spd2 - real ( kind = 8 ) spl - real ( kind = 8 ) su0 - real ( kind = 8 ) su1 - real ( kind = 8 ) su2 - real ( kind = 8 ) sum - real ( kind = 8 ) sw - real ( kind = 8 ) x - - if ( abs ( df(1) ) < 1.0D-280 ) then - r2f = 1.0D+300 - r2d = 1.0D+300 - return - end if - - eps = 1.0D-14 - - nm1 = int ( ( n - m ) / 2 ) - - if ( n - m == 2 * nm1 ) then - ip = 0 - else - ip = 1 - end if - - nm = 25 + nm1 + int ( c ) - nm2 = 2 * nm + m - call kmn ( m, n, c, cv, kd, df, dn, ck1, ck2 ) - call lpmns ( m, nm2, x, pm, pd ) - call lqmns ( m, nm2, x, qm, qd ) - - su0 = 0.0D+00 - do k = 1, nm - j = 2 * k - 2 + m + ip - su0 = su0 + df(k) * qm(j) - if ( nm1 < k .and. abs ( su0 - sw ) < abs ( su0 ) * eps ) then - exit - end if - sw = su0 - end do - - sd0 = 0.0D+00 - - do k = 1, nm - j = 2 * k - 2 + m + ip - sd0 = sd0 + df(k) * qd(j) - if ( nm1 < k .and. abs ( sd0 - sw ) < abs ( sd0 ) * eps ) then - exit - end if - sw = sd0 - end do - - su1 = 0.0D+00 - sd1 = 0.0D+00 - do k = 1, m - j = m - 2 * k + ip - if ( j < 0 ) then - j = - j - 1 - end if - su1 = su1 + dn(k) * qm(j) - sd1 = sd1 + dn(k) * qd(j) - end do - - ga = ( ( x - 1.0D+00 ) / ( x + 1.0D+00 ) ) ** ( 0.5D+00 * m ) - - do k = 1, m - - j = m - 2 * k + ip - - if ( 0 <= j ) then - cycle - end if - - if ( j < 0 ) then - j = - j - 1 - end if - r1 = 1.0D+00 - do j1 = 1, j - r1 = ( m + j1 ) * r1 - end do - r2 = 1.0D+00 - do j2 = 1, m - j - 2 - r2 = j2 * r2 - end do - r3 = 1.0D+00 - sf = 1.0D+00 - do l1 = 1, j - r3 = 0.5D+00 * r3 * ( - j + l1 - 1.0D+00 ) * ( j + l1 ) & - / ( ( m + l1 ) * l1 ) * ( 1.0D+00 - x ) - sf = sf + r3 - end do - - if ( m - j <= 1 ) then - gb = 1.0D+00 - else - gb = ( m - j - 1.0D+00 ) * r2 - end if - - spl = r1 * ga * gb * sf - su1 = su1 + ( -1 ) ** ( j + m ) * dn(k) * spl - spd1 = m / ( x * x - 1.0D+00 ) * spl - gc = 0.5D+00 * j * ( j + 1.0 ) / ( m + 1.0D+00 ) - sd = 1.0D+00 - r4 = 1.0D+00 - do l1 = 1, j - 1 - r4 = 0.5D+00 * r4 * ( - j + l1 ) * ( j + l1 + 1.0D+00 ) & - / ( ( m + l1 + 1.0D+00 ) * l1 ) * ( 1.0D+00 - x ) - sd = sd + r4 - end do - - spd2 = r1 * ga * gb * gc * sd - sd1 = sd1 + ( - 1 ) ** ( j + m ) * dn(k) * ( spd1 + spd2 ) - - end do - - su2 = 0.0D+00 - ki = ( 2 * m + 1 + ip ) / 2 - nm3 = nm + ki - do k = ki, nm3 - j = 2 * k - 1 - m - ip - su2 = su2 + dn(k) * pm(j) - if ( m < j .and. & - abs ( su2 - sw ) < abs ( su2 ) * eps ) then - exit - end if - sw = su2 - end do - - sd2 = 0.0D+00 - - do k = ki, nm3 - j = 2 * k - 1 - m - ip - sd2 = sd2 + dn(k) * pd(j) - if ( m < j .and. & - abs ( sd2 - sw ) < abs ( sd2 ) * eps ) then - exit - end if - sw = sd2 - end do - - sum = su0 + su1 + su2 - sdm = sd0 + sd1 + sd2 - r2f = sum / ck2 - r2d = sdm / ck2 - - return -end -subroutine rswfo ( m, n, c, x, cv, kf, r1f, r1d, r2f, r2d ) - -!*****************************************************************************80 -! -!! RSWFO computes prolate spheroidal radial function of first and second kinds. -! -! Discussion: -! -! This procedure computes oblate radial functions of the first -! and second kinds, and their derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 07 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... -! -! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... -! -! Input, real ( kind = 8 ) C, spheroidal parameter. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Input, real ( kind = 8 ) CV, the characteristic value. -! -! Input, integer ( kind = 4 ) KF, the function code. -! 1, for the first kind -! 2, for the second kind -! 3, for both the first and second kinds. -! -! Output, real ( kind = 8 ) R1F, the radial function of the first kind; -! -! Output, real ( kind = 8 ) R1D, the derivative of the radial function of -! the first kind; -! -! Output, real ( kind = 8 ) R2F, the radial function of the second kind; -! -! Output, real ( kind = 8 ) R2D, the derivative of the radial function of -! the second kind; -! - implicit none - - real ( kind = 8 ) c - real ( kind = 8 ) cv - real ( kind = 8 ) df(200) - integer ( kind = 4 ) id - integer ( kind = 4 ) kd - integer ( kind = 4 ) kf - integer ( kind = 4 ) m - integer ( kind = 4 ) n - real ( kind = 8 ) r1d - real ( kind = 8 ) r1f - real ( kind = 8 ) r2d - real ( kind = 8 ) r2f - real ( kind = 8 ) x - - kd = -1 - call sdmn ( m, n, c, cv, kd, df ) - - if ( kf /= 2 ) then - call rmn1 ( m, n, c, x, df, kd, r1f, r1d ) - end if - - if ( 1 < kf ) then - id = 10 - if ( 1.0D-08 < x ) then - call rmn2l ( m, n, c, x, df, kd, r2f, r2d, id ) - end if - if ( -1 < id ) then - call rmn2so ( m, n, c, x, cv, df, kd, r2f, r2d ) - end if - end if - - return -end -subroutine rswfp ( m, n, c, x, cv, kf, r1f, r1d, r2f, r2d ) - -!*****************************************************************************80 -! -!! RSWFP computes prolate spheroidal radial function of first and second kinds. -! -! Discussion: -! -! This procedure computes prolate spheriodal radial functions of the -! first and second kinds, and their derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 07 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter; M = 0, 1, 2, ... -! -! Input, integer ( kind = 4 ) N, mode parameter, N = M, M + 1, M + 2, ... -! -! Input, real ( kind = 8 ) C, spheroidal parameter. -! -! Input, real ( kind = 8 ) X, the argument of the radial function, 1 < X. -! -! Input, real ( kind = 8 ) CV, the characteristic value. -! -! Input, integer ( kind = 4 ) KF, the function code. -! 1, for the first kind -! 2, for the second kind -! 3, for both the first and second kinds. -! -! Output, real ( kind = 8 ) R1F, the radial function of the first kind; -! -! Output, real ( kind = 8 ) R1D, the derivative of the radial function of -! the first kind; -! -! Output, real ( kind = 8 ) R2F, the radial function of the second kind; -! -! Output, real ( kind = 8 ) R2D, the derivative of the radial function of -! the second kind; -! - implicit none - - real ( kind = 8 ) c - real ( kind = 8 ) cv - real ( kind = 8 ) df(200) - integer ( kind = 4 ) id - integer ( kind = 4 ) kd - integer ( kind = 4 ) kf - integer ( kind = 4 ) m - integer ( kind = 4 ) n - real ( kind = 8 ) r1d - real ( kind = 8 ) r1f - real ( kind = 8 ) r2d - real ( kind = 8 ) r2f - real ( kind = 8 ) x - - kd = 1 - call sdmn ( m, n, c, cv, kd, df ) - - if ( kf /= 2 ) then - call rmn1 ( m, n, c, x, df, kd, r1f, r1d ) - end if - - if ( 1 < kf ) then - call rmn2l ( m, n, c, x, df, kd, r2f, r2d, id ) - if ( -8 < id ) then - call rmn2sp ( m, n, c, x, cv, df, kd, r2f, r2d ) - end if - end if - - return -end -subroutine scka ( m, n, c, cv, kd, ck ) - -!*****************************************************************************80 -! -!! SCKA: expansion coefficients for prolate and oblate spheroidal functions. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 22 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter. -! -! Input, integer ( kind = 4 ) N, the mode parameter. -! -! Input, real ( kind = 8 ) C, the spheroidal parameter. -! -! Input, real ( kind = 8 ) CV, the characteristic value. -! -! Input, integer ( kind = 4 ) KD, the function code. -! 1, the prolate function. -! -1, the oblate function. -! -! Output, real ( kind = 8 ) CK(*), the expansion coefficients. -! CK(1), CK(2),... correspond to c0, c2,..., and so on. -! - implicit none - - real ( kind = 8 ) c - real ( kind = 8 ) ck(200) - real ( kind = 8 ) cs - real ( kind = 8 ) cv - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) f2 - real ( kind = 8 ) fl - real ( kind = 8 ) fs - integer ( kind = 4 ) ip - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) k1 - integer ( kind = 4 ) kb - integer ( kind = 4 ) kd - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nm - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) s0 - real ( kind = 8 ) su1 - real ( kind = 8 ) su2 - - if ( c <= 1.0D-10 ) then - c = 1.0D-10 - end if - - nm = 25 + int ( ( n - m ) / 2 + c ) - cs = c * c * kd - - if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then - ip = 0 - else - ip = 1 - end if - - fs = 1.0D+00 - f1 = 0.0D+00 - f0 = 1.0D-100 - kb = 0 - ck(nm+1) = 0.0D+00 - - do k = nm, 1, -1 - - f = ((( 2.0D+00 * k + m + ip ) & - * ( 2.0D+00 * k + m + 1.0D+00 + ip ) - cv + cs ) * f0 & - - 4.0D+00 * ( k + 1.0D+00 ) * ( k + m + 1.0D+00 ) * f1 ) / cs - - if ( abs ( ck(k+1) ) < abs ( f ) ) then - - ck(k) = f - f1 = f0 - f0 = f - - if ( 1.0D+100 < abs ( f ) ) then - do k1 = nm, k, -1 - ck(k1) = ck(k1) * 1.0D-100 - end do - f1 = f1 * 1.0D-100 - f0 = f0 * 1.0D-100 - end if - - else - - kb = k - fl = ck(k+1) - f1 = 1.0D+00 - f2 = 0.25D+00 * ( ( m + ip ) * ( m + ip + 1.0D+00 ) & - - cv + cs ) / ( m + 1.0D+00 ) * f1 - ck(1) = f1 - - if ( kb == 1 ) then - fs = f2 - else if (kb == 2 ) then - ck(2) = f2 - fs = 0.125D+00 * ( ( ( m + ip + 2.0D+00 ) & - * ( m + ip + 3.0D+00 ) - cv + cs ) * f2 & - - cs * f1 ) / ( m + 2.0D+00 ) - else - ck(2) = f2 - do j = 3, kb + 1 - f = 0.25D+00 * ( ( ( 2.0D+00 * j + m + ip - 4.0D+00 ) & - * ( 2.0D+00 * j + m + ip - 3.0D+00 ) - cv + cs ) * f2 & - - cs * f1 ) / ( ( j - 1.0D+00 ) * ( j + m - 1.0D+00 ) ) - if ( j <= kb ) then - ck(j) = f - end if - f1 = f2 - f2 = f - end do - fs = f - end if - - exit - - end if - - end do - - su1 = 0.0D+00 - do k = 1, kb - su1 = su1 + ck(k) - end do - - su2 = 0.0D+00 - do k = kb + 1, nm - su2 = su2 + ck(k) - end do - - r1 = 1.0D+00 - do j = 1, ( n + m + ip ) / 2 - r1 = r1 * ( j + 0.5D+00 * ( n + m + ip ) ) - end do - - r2 = 1.0D+00 - do j = 1, ( n - m - ip ) / 2 - r2 = - r2 * j - end do - - if ( kb == 0 ) then - s0 = r1 / ( 2.0D+00 ** n * r2 * su2 ) - else - s0 = r1 / ( 2.0D+00 ** n * r2 * ( fl / fs * su1 + su2 ) ) - end if - - do k = 1, kb - ck(k) = fl / fs * s0 * ck(k) - end do - - do k = kb + 1, nm - ck(k) = s0 * ck(k) - end do - - return -end -subroutine sckb ( m, n, c, df, ck ) - -!*****************************************************************************80 -! -!! SCKB: expansion coefficients for prolate and oblate spheroidal functions. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 15 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter. -! -! Input, integer ( kind = 4 ) N, the mode parameter. -! -! Input, real ( kind = 8 ) C, the spheroidal parameter. -! -! Input, real ( kind = 8 ) DF(*), the expansion coefficients DK. -! -! Output, real ( kind = 8 ) CK(*), the expansion coefficients CK. -! - implicit none - - real ( kind = 8 ) c - real ( kind = 8 ) ck(200) - real ( kind = 8 ) d1 - real ( kind = 8 ) d2 - real ( kind = 8 ) d3 - real ( kind = 8 ) df(200) - real ( kind = 8 ) fac - integer ( kind = 4 ) i - integer ( kind = 4 ) i1 - integer ( kind = 4 ) i2 - integer ( kind = 4 ) ip - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nm - real ( kind = 8 ) r - real ( kind = 8 ) r1 - real ( kind = 8 ) reg - real ( kind = 8 ) sum - real ( kind = 8 ) sw - - c = max ( c, 1.0D-10 ) - - nm = 25 + int ( 0.5D+00 * ( n - m ) + c ) - - if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then - ip = 0 - else - ip = 1 - end if - - if ( 80 < m + nm ) then - reg = 1.0D-200 - else - reg = 1.0D+00 - end if - - fac = - 0.5D+00 ** m - - do k = 0, nm - 1 - - fac = - fac - i1 = 2 * k + ip + 1 - r = reg - do i = i1, i1 + 2 * m - 1 - r = r * i - end do - - i2 = k + m + ip - do i = i2, i2 + k - 1 - r = r * ( i + 0.5D+00 ) - end do - - sum = r * df(k+1) - do i = k + 1, nm - d1 = 2.0D+00 * i + ip - d2 = 2.0D+00 * m + d1 - d3 = i + m + ip - 0.5D+00 - r = r * d2 * ( d2 - 1.0D+00 ) * i * ( d3 + k ) & - / ( d1 * ( d1 - 1.0D+00 ) * ( i - k ) * d3 ) - sum = sum + r * df(i+1) - if ( abs ( sw - sum ) < abs ( sum ) * 1.0D-14 ) then - exit - end if - sw = sum - end do - - r1 = reg - do i = 2, m + k - r1 = r1 * i - end do - - ck(k+1) = fac * sum / r1 - - end do - - return -end -subroutine sdmn ( m, n, c, cv, kd, df ) - -!*****************************************************************************80 -! -!! SDMN: expansion coefficients for prolate and oblate spheroidal functions. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 29 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter. -! -! Input, integer ( kind = 4 ) N, the mode parameter. -! -! Input, real ( kind = 8 ) C, the spheroidal parameter. -! -! Input, real ( kind = 8 ) CV, the characteristic value. -! -! Input, integer ( kind = 4 ) KD, the function code. -! 1, the prolate function. -! -1, the oblate function. -! -! Output, real ( kind = 8 ) DF(*), expansion coefficients; -! DF(1), DF(2), ... correspond to d0, d2, ... for even n-m and d1, -! d3, ... for odd n-m -! - implicit none - - real ( kind = 8 ) a(200) - real ( kind = 8 ) c - real ( kind = 8 ) cs - real ( kind = 8 ) cv - real ( kind = 8 ) d(200) - real ( kind = 8 ) d2k - real ( kind = 8 ) df(200) - real ( kind = 8 ) dk0 - real ( kind = 8 ) dk1 - real ( kind = 8 ) dk2 - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - real ( kind = 8 ) f2 - real ( kind = 8 ) fl - real ( kind = 8 ) fs - real ( kind = 8 ) g(200) - integer ( kind = 4 ) i - integer ( kind = 4 ) ip - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) k1 - integer ( kind = 4 ) kb - integer ( kind = 4 ) kd - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nm - real ( kind = 8 ) r1 - real ( kind = 8 ) r3 - real ( kind = 8 ) r4 - real ( kind = 8 ) s0 - real ( kind = 8 ) su1 - real ( kind = 8 ) su2 - real ( kind = 8 ) sw - - nm = 25 + int ( 0.5D+00 * ( n - m ) + c ) - - if ( c < 1.0D-10 ) then - do i = 1, nm - df(i) = 0D+00 - end do - df((n-m)/2+1) = 1.0D+00 - return - end if - - cs = c * c * kd - - if ( n - m == 2 * int ( ( n - m ) / 2 ) ) then - ip = 0 - else - ip = 1 - end if - - do i = 1, nm + 2 - if ( ip == 0 ) then - k = 2 * ( i - 1 ) - else - k = 2 * i - 1 - end if - dk0 = m + k - dk1 = m + k + 1 - dk2 = 2 * ( m + k ) - d2k = 2 * m + k - a(i) = ( d2k + 2.0D+00 ) * ( d2k + 1.0D+00 ) & - / ( ( dk2 + 3.0D+00 ) * ( dk2 + 5.0D+00 ) ) * cs - d(i) = dk0 * dk1 & - + ( 2.0D+00 * dk0 * dk1 - 2.0D+00 * m * m - 1.0D+00 ) & - / ( ( dk2 - 1.0D+00 ) * ( dk2 + 3.0D+00 ) ) * cs - g(i) = k * ( k - 1.0D+00 ) / ( ( dk2 - 3.0D+00 ) & - * ( dk2 - 1.0D+00 ) ) * cs - end do - - fs = 1.0D+00 - f1 = 0.0D+00 - f0 = 1.0D-100 - kb = 0 - df(nm+1) = 0.0D+00 - - do k = nm, 1, -1 - - f = - ( ( d(k+1) - cv ) * f0 + a(k+1) * f1 ) / g(k+1) - - if ( abs ( df(k+1) ) < abs ( f ) ) then - - df(k) = f - f1 = f0 - f0 = f - if ( 1.0D+100 < abs ( f ) ) then - do k1 = k, nm - df(k1) = df(k1) * 1.0D-100 - end do - f1 = f1 * 1.0D-100 - f0 = f0 * 1.0D-100 - end if - - else - - kb = k - fl = df(k+1) - f1 = 1.0D-100 - f2 = - ( d(1) - cv ) / a(1) * f1 - df(1) = f1 - - if ( kb == 1 ) then - - fs = f2 - - else if ( kb == 2 ) then - - df(2) = f2 - fs = - ( ( d(2) - cv ) * f2 + g(2) * f1 ) / a(2) - - else - - df(2) = f2 - do j = 3, kb + 1 - f = - ( ( d(j-1) - cv ) * f2 + g(j-1) * f1 ) / a(j-1) - if ( j <= kb ) then - df(j) = f - end if - if ( 1.0D+100 < abs ( f ) ) then - do k1 = 1, j - df(k1) = df(k1) * 1.0D-100 - end do - f = f * 1.0D-100 - f2 = f2 * 1.0D-100 - end if - f1 = f2 - f2 = f - end do - fs = f - - end if - - exit - - end if - - end do - - su1 = 0.0D+00 - - r1 = 1.0D+00 - do j = m + ip + 1, 2 * ( m + ip ) - r1 = r1 * j - end do - - su1 = df(1) * r1 - do k = 2, kb - r1 = - r1 * ( k + m + ip - 1.5D+00 ) / ( k - 1.0D+00 ) - su1 = su1 + r1 * df(k) - end do - - su2 = 0.0D+00 - do k = kb + 1, nm - if ( k /= 1 ) then - r1 = - r1 * ( k + m + ip - 1.5D+00 ) / ( k - 1.0D+00 ) - end if - su2 = su2 + r1 * df(k) - if ( abs ( sw - su2 ) < abs ( su2 ) * 1.0D-14 ) then - exit - end if - sw = su2 - end do - - r3 = 1.0D+00 - do j = 1, ( m + n + ip ) / 2 - r3 = r3 * ( j + 0.5D+00 * ( n + m + ip ) ) - end do - - r4 = 1.0D+00 - do j = 1, ( n - m - ip ) / 2 - r4 = -4.0D+00 * r4 * j - end do - - s0 = r3 / ( fl * ( su1 / fs ) + su2 ) / r4 - do k = 1, kb - df(k) = fl / fs * s0 * df(k) - end do - - do k = kb + 1, nm - df(k) = s0 * df(k) - end do - - return -end -subroutine segv ( m, n, c, kd, cv, eg ) - -!*****************************************************************************80 -! -!! SEGV computes the characteristic values of spheroidal wave functions. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 28 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) M, the mode parameter. -! -! Input, integer ( kind = 4 ) N, the mode parameter. -! -! Input, real ( kind = 8 ) C, the spheroidal parameter. -! -! Input, integer ( kind = 4 ) KD, the function code. -! 1, the prolate function. -! -1, the oblate function. -! -! Output, real ( kind = 8 ) CV, the characteristic value. -! -! Output, real ( kind = 8 ) EG(*), the characteristic value for -! mode parameters m and n. ( L = n - m + 1 ) -! - implicit none - - real ( kind = 8 ) a(300) - real ( kind = 8 ) b(100) - real ( kind = 8 ) c - real ( kind = 8 ) cs - real ( kind = 8 ) cv - real ( kind = 8 ) cv0(100) - real ( kind = 8 ) d(300) - real ( kind = 8 ) d2k - real ( kind = 8 ) dk0 - real ( kind = 8 ) dk1 - real ( kind = 8 ) dk2 - real ( kind = 8 ) e(300) - real ( kind = 8 ) eg(200) - real ( kind = 8 ) f(300) - real ( kind = 8 ) g(300) - real ( kind = 8 ) h(100) - integer ( kind = 4 ) i - integer ( kind = 4 ) icm - integer ( kind = 4 ) j - integer ( kind = 4 ) k - integer ( kind = 4 ) k1 - integer ( kind = 4 ) kd - integer ( kind = 4 ) l - integer ( kind = 4 ) m - integer ( kind = 4 ) n - integer ( kind = 4 ) nm - integer ( kind = 4 ) nm1 - real ( kind = 8 ) s - real ( kind = 8 ) t - real ( kind = 8 ) t1 - real ( kind = 8 ) x1 - real ( kind = 8 ) xa - real ( kind = 8 ) xb - - if ( c < 1.0D-10 ) then - do i = 1, n - eg(i) = ( i + m ) * ( i + m - 1.0D+00 ) - end do - cv = eg(n-m+1) - return - end if - - icm = ( n - m + 2 ) / 2 - nm = 10 + int ( 0.5D+00 * ( n - m ) + c ) - cs = c * c * kd - - do l = 0, 1 - - do i = 1, nm - if ( l == 0 ) then - k = 2 * ( i - 1 ) - else - k = 2 * i - 1 - end if - dk0 = m + k - dk1 = m + k + 1 - dk2 = 2 * ( m + k ) - d2k = 2 * m + k - a(i) = ( d2k + 2.0D+00 ) * ( d2k + 1.0D+00 ) & - / ( ( dk2 + 3.0D+00 ) * ( dk2 + 5.0D+00 ) ) * cs - d(i) = dk0 * dk1 + ( 2.0D+00 * dk0 * dk1 & - - 2.0 * m * m - 1.0D+00 ) & - / ( ( dk2 - 1.0D+00 ) * ( dk2 + 3.0D+00 ) ) * cs - g(i) = k * ( k - 1.0D+00 ) / ( ( dk2 - 3.0D+00 ) & - * ( dk2 - 1.0D+00 ) ) * cs - end do - - do k = 2, nm - e(k) = sqrt ( a(k-1) * g(k) ) - f(k) = e(k) * e(k) - end do - - f(1) = 0.0D+00 - e(1) = 0.0D+00 - xa = d(nm) + abs ( e(nm) ) - xb = d(nm) - abs ( e(nm) ) - nm1 = nm - 1 - do i = 1, nm1 - t = abs ( e(i) ) + abs ( e(i+1) ) - t1 = d(i) + t - if ( xa < t1 ) then - xa = t1 - end if - t1 = d(i) - t - if ( t1 < xb ) then - xb = t1 - end if - end do - - do i = 1, icm - b(i) = xa - h(i) = xb - end do - - do k = 1, icm - - do k1 = k, icm - if ( b(k1) < b(k) ) then - b(k) = b(k1) - exit - end if - end do - - if ( k /= 1 .and. h(k) < h(k-1) ) then - h(k) = h(k-1) - end if - - do - - x1 = ( b(k) + h(k) ) /2.0D+00 - cv0(k) = x1 - - if ( abs ( ( b(k) - h(k) ) / x1 ) < 1.0D-14 ) then - exit - end if - - j = 0 - s = 1.0D+00 - - do i = 1, nm - - if ( s == 0.0D+00 ) then - s = s + 1.0D-30 - end if - t = f(i) / s - s = d(i) - t - x1 - if ( s < 0.0D+00 ) then - j = j + 1 - end if - end do - - if ( j < k ) then - - h(k) = x1 - - else - - b(k) = x1 - if ( icm <= j ) then - b(icm) = x1 - else - if ( h(j+1) < x1 ) then - h(j+1) = x1 - end if - if ( x1 < b(j) ) then - b(j) = x1 - end if - end if - - end if - - end do - - cv0(k) = x1 - - if ( l == 0 ) then - eg(2*k-1) = cv0(k) - else - eg(2*k) = cv0(k) - end if - - end do - - end do - - cv = eg(n-m+1) - - return -end -subroutine sphi ( n, x, nm, si, di ) - -!*****************************************************************************80 -! -!! SPHI computes spherical Bessel functions in(x) and their derivatives in'(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 18 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order of In(X). -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, real ( kind = 8 ) SI(0:N), DI(0:N), the values and derivatives -! of the function of orders 0 through N. -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) cs - real ( kind = 8 ) di(0:n) - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - real ( kind = 8 ) si(0:n) - real ( kind = 8 ) si0 - real ( kind = 8 ) x - - nm = n - - if ( abs ( x ) < 1.0D-100 ) then - do k = 0, n - si(k) = 0.0D+00 - di(k) = 0.0D+00 - end do - si(0) = 1.0D+00 - di(1) = 0.333333333333333D+00 - return - end if - - si(0) = sinh ( x ) / x - si(1) = -( sinh ( x ) / x - cosh ( x ) ) / x - si0 = si(0) - - if ( 2 <= n ) then - - m = msta1 ( x, 200 ) - if ( m < n ) then - nm = m - else - m = msta2 ( x, n, 15 ) - end if - f0 = 0.0D+00 - f1 = 1.0D+00-100 - do k = m, 0, -1 - f = ( 2.0D+00 * k + 3.0D+00 ) * f1 / x + f0 - if ( k <= nm ) then - si(k) = f - end if - f0 = f1 - f1 = f - end do - cs = si0 / f - do k = 0, nm - si(k) = cs * si(k) - end do - - end if - - di(0) = si(1) - do k = 1, nm - di(k) = si(k-1) - ( k + 1.0D+00 ) / x * si(k) - end do - - return -end -subroutine sphj ( n, x, nm, sj, dj ) - -!*****************************************************************************80 -! -!! SPHJ computes spherical Bessel functions jn(x) and their derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 12 January 2016 -! -! Author: -! -! Shanjie Zhang, Jianming Jin. -! Modifications suggested by Vincent Lagage, 12 January 2016. -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, real ( kind = 8 ) SJ(0:N), the values of jn(x). -! -! Output, real ( kind = 8 ) DJ(0:N), the values of jn'(x). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) cs - real ( kind = 8 ) dj(0:n) - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - integer ( kind = 4 ) k - integer ( kind = 4 ) m - integer ( kind = 4 ) msta1 - integer ( kind = 4 ) msta2 - integer ( kind = 4 ) nm - real ( kind = 8 ) sa - real ( kind = 8 ) sb - real ( kind = 8 ) sj(0:n) - real ( kind = 8 ) x - - nm = n -! -! Original code. -! - if ( .true. ) then - - if ( abs ( x ) <= 1.0D-100 ) then - do k = 0, n - sj(k) = 0.0D+00 - dj(k) = 0.0D+00 - end do - sj(0) = 1.0D+00 - dj(1) = 0.3333333333333333D+00 - return - end if -! -! Updated code. -! - else - - if ( abs ( x ) <= 1.0D-16 ) then - do k = 0, n - sj(k) = 0.0D+00 - dj(k) = 0.0D+00 - end do - sj(0) = 1.0D+00 - if ( 0 < n ) then - do k = 1, n - sj(k) = sj(k-1) * x / real ( 2 * k + 1, kind = 8 ) - end do - dj(1) = 1.0D+00 / 3.0D+00 - end if - return - end if - - end if - - sj(0) = sin ( x ) / x - sj(1) = ( sj(0) - cos ( x ) ) / x - - if ( 2 <= n ) then - - sa = sj(0) - sb = sj(1) - m = msta1 ( x, 200 ) - if ( m < n ) then - nm = m - else - m = msta2 ( x, n, 15 ) - end if - - f0 = 0.0D+00 - f1 = 1.0D+00-100 - do k = m, 0, -1 - f = ( 2.0D+00 * k + 3.0D+00 ) * f1 / x - f0 - if ( k <= nm ) then - sj(k) = f - end if - f0 = f1 - f1 = f - end do - - if ( abs ( sa ) <= abs ( sb ) ) then - cs = sb / f0 - else - cs = sa / f - end if - - do k = 0, nm - sj(k) = cs * sj(k) - end do - - end if - - dj(0) = ( cos(x) - sin(x) / x ) / x - do k = 1, nm - dj(k) = sj(k-1) - ( k + 1.0D+00 ) * sj(k) / x - end do - - return -end -subroutine sphk ( n, x, nm, sk, dk ) - -!*****************************************************************************80 -! -!! SPHK computes modified spherical Bessel functions kn(x) and derivatives. -! -! Discussion: -! -! This procedure computes modified spherical Bessel functions -! of the second kind, kn(x) and kn'(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 15 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, real ( kind = 8 ) SK(0:N), DK(0:N), the values of kn(x) and kn'(x). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) dk(0:n) - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - integer ( kind = 4 ) k - integer ( kind = 4 ) nm - real ( kind = 8 ) sk(0:n) - real ( kind = 8 ) pi - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - nm = n - if ( x < 1.0D-60 ) then - do k = 0,n - sk(k) = 1.0D+300 - dk(k) = -1.0D+300 - end do - return - end if - - sk(0) = 0.5D+00 * pi / x * exp ( - x ) - sk(1) = sk(0) * ( 1.0D+00 + 1.0D+00 / x ) - f0 = sk(0) - f1 = sk(1) - do k = 2, n - f = ( 2.0D+00 * k - 1.0D+00 ) * f1 / x + f0 - sk(k) = f - if ( 1.0D+300 < abs ( f ) ) then - exit - end if - f0 = f1 - f1 = f - end do - - nm = k - 1 - - dk(0) = -sk(1) - do k = 1, nm - dk(k) = -sk(k-1) - ( k + 1.0D+00 ) / x * sk(k) - end do - - return -end -subroutine sphy ( n, x, nm, sy, dy ) - -!*****************************************************************************80 -! -!! SPHY computes spherical Bessel functions yn(x) and their derivatives. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 15 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, integer ( kind = 4 ) N, the order. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, integer ( kind = 4 ) NM, the highest order computed. -! -! Output, real ( kind = 8 ) SY(0:N), DY(0:N), the values of yn(x) and yn'(x). -! - implicit none - - integer ( kind = 4 ) n - - real ( kind = 8 ) dy(0:n) - real ( kind = 8 ) f - real ( kind = 8 ) f0 - real ( kind = 8 ) f1 - integer ( kind = 4 ) k - integer ( kind = 4 ) nm - real ( kind = 8 ) sy(0:n) - real ( kind = 8 ) x - - nm = n - - if ( x < 1.0D-60 ) then - do k = 0, n - sy(k) = -1.0D+300 - dy(k) = 1.0D+300 - end do - return - end if - - sy(0) = - cos ( x ) / x - sy(1) = ( sy(0) - sin ( x ) ) / x - f0 = sy(0) - f1 = sy(1) - do k = 2, n - f = ( 2.0D+00 * k - 1.0D+00 ) * f1 / x - f0 - sy(k) = f - if ( 1.0D+300 <= abs ( f ) ) then - exit - end if - f0 = f1 - f1 = f - end do - - nm = k - 1 - dy(0) = ( sin ( x ) + cos ( x ) / x ) / x - do k = 1, nm - dy(k) = sy(k-1) - ( k + 1.0D+00 ) * sy(k) / x - end do - - return -end -subroutine stvh0 ( x, sh0 ) - -!*****************************************************************************80 -! -!! STVH0 computes the Struve function H0(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 22 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) SH0, the value of H0(x). -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) by0 - integer ( kind = 4 ) k - integer ( kind = 4 ) km - real ( kind = 8 ) p0 - real ( kind = 8 ) pi - real ( kind = 8 ) q0 - real ( kind = 8 ) r - real ( kind = 8 ) s - real ( kind = 8 ) sh0 - real ( kind = 8 ) t - real ( kind = 8 ) t2 - real ( kind = 8 ) ta0 - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - s = 1.0D+00 - r = 1.0D+00 - - if ( x <= 20.0D+00 ) then - a0 = 2.0D+00 * x / pi - do k = 1, 60 - r = - r * x / ( 2.0D+00 * k + 1.0D+00 ) * x & - / ( 2.0D+00 * k + 1.0D+00 ) - s = s + r - if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then - exit - end if - end do - - sh0 = a0 * s - - else - - if ( x < 50.0D+00 ) then - km = int ( 0.5D+00 * ( x + 1.0D+00 ) ) - else - km = 25 - end if - - do k = 1, km - r = - r * ( ( 2.0D+00 * k - 1.0D+00 ) / x ) ** 2 - s = s + r - if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then - exit - end if - end do - - t = 4.0D+00 / x - t2 = t * t - - p0 = (((( & - - 0.37043D-05 * t2 & - + 0.173565D-04 ) * t2 & - - 0.487613D-04 ) * t2 & - + 0.17343D-03 ) * t2 & - - 0.1753062D-02 ) * t2 & - + 0.3989422793D+00 - - q0 = t * ((((( & - 0.32312D-05 * t2 & - - 0.142078D-04 ) * t2 & - + 0.342468D-04 ) * t2 & - - 0.869791D-04 ) * t2 & - + 0.4564324D-03 ) * t2 & - - 0.0124669441D+00 ) - - ta0 = x - 0.25D+00 * pi - by0 = 2.0D+00 / sqrt ( x ) & - * ( p0 * sin ( ta0 ) + q0 * cos ( ta0 ) ) - sh0 = 2.0D+00 / ( pi * x ) * s + by0 - - end if - - return -end -subroutine stvh1 ( x, sh1 ) - -!*****************************************************************************80 -! -!! STVH1 computes the Struve function H1(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 22 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) SH1, the value of H1(x). -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) by1 - integer ( kind = 4 ) k - integer ( kind = 4 ) km - real ( kind = 8 ) p1 - real ( kind = 8 ) pi - real ( kind = 8 ) q1 - real ( kind = 8 ) r - real ( kind = 8 ) s - real ( kind = 8 ) sh1 - real ( kind = 8 ) t - real ( kind = 8 ) t2 - real ( kind = 8 ) ta1 - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - r = 1.0D+00 - - if ( x <= 20.0D+00 ) then - - s = 0.0D+00 - a0 = - 2.0D+00 / pi - do k = 1, 60 - r = - r * x * x / ( 4.0D+00 * k * k - 1.0D+00 ) - s = s + r - if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then - exit - end if - end do - - sh1 = a0 * s - - else - - s = 1.0D+00 - - if ( x <= 50.0D+00 ) then - km = int ( 0.5D+00 * x ) - else - km = 25 - end if - - do k = 1, km - r = - r * ( 4.0D+00 * k * k - 1.0D+00 ) / ( x * x ) - s = s + r - if ( abs ( r ) < abs ( s ) * 1.0D-12 ) then - exit - end if - end do - - t = 4.0D+00 / x - t2 = t * t - - p1 = (((( & - 0.42414D-05 * t2 & - - 0.20092d-04 ) * t2 & - + 0.580759D-04 ) * t2 & - - 0.223203D-03 ) * t2 & - + 0.29218256D-02 ) * t2 & - + 0.3989422819D+00 - - q1 = t * ((((( & - - 0.36594D-05 * t2 & - + 0.1622D-04 ) * t2 & - - 0.398708D-04 ) * t2 & - + 0.1064741D-03 ) * t2 & - - 0.63904D-03 ) * t2 & - + 0.0374008364D+00 ) - - ta1 = x - 0.75D+00 * pi - by1 = 2.0D+00 / sqrt ( x ) * ( p1 * sin ( ta1 ) + q1 * cos ( ta1 ) ) - sh1 = 2.0D+00 / pi * ( 1.0D+00 + s / ( x * x ) ) + by1 - - end if - - return -end - subroutine stvhv ( v, x, hv ) - -!*****************************************************************************80 -! -!! STVHV computes the Struve function Hv(x) with arbitrary order v. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 24 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order of the function. -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) HV, the value of Hv(x). -! - implicit none - - real ( kind = 8 ) bf - real ( kind = 8 ) bf0 - real ( kind = 8 ) bf1 - real ( kind = 8 ) by0 - real ( kind = 8 ) by1 - real ( kind = 8 ) byv - real ( kind = 8 ) ga - real ( kind = 8 ) gb - real ( kind = 8 ) hv - integer ( kind = 4 ) k - integer ( kind = 4 ) l - integer ( kind = 4 ) n - real ( kind = 8 ) pi - real ( kind = 8 ) pu0 - real ( kind = 8 ) pu1 - real ( kind = 8 ) qu0 - real ( kind = 8 ) qu1 - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) s - real ( kind = 8 ) s0 - real ( kind = 8 ) sa - real ( kind = 8 ) sr - real ( kind = 8 ) t0 - real ( kind = 8 ) t1 - real ( kind = 8 ) u - real ( kind = 8 ) u0 - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) va - real ( kind = 8 ) vb - real ( kind = 8 ) vt - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - - if ( x == 0.0D+00 ) then - if ( -1.0D+00 < v .or. int ( v ) - v == 0.5D+00 ) then - hv = 0.0D+00 - else if ( v < -1.0D+00 ) then - hv = ( -1.0D+00 ) ** ( int ( 0.5D+00 - v ) - 1 ) * 1.0D+300 - else if ( v == -1.0D+00 ) then - hv = 2.0D+00 / pi - end if - return - end if - - if ( x <= 20.0D+00 ) then - - v0 = v + 1.5D+00 - call gamma ( v0, ga ) - s = 2.0D+00 / ( sqrt ( pi ) * ga ) - r1 = 1.0D+00 - - do k = 1, 100 - va = k + 1.5D+00 - call gamma ( va, ga ) - vb = v + k + 1.5D+00 - call gamma ( vb, gb ) - r1 = -r1 * ( 0.5D+00 * x ) ** 2 - r2 = r1 / ( ga * gb ) - s = s + r2 - if ( abs ( r2 ) < abs ( s ) * 1.0D-12 ) then - exit - end if - end do - - hv = ( 0.5D+00 * x ) ** ( v + 1.0D+00 ) * s - - else - - sa = ( 0.5D+00 * x ) ** ( v - 1.0D+00 ) / pi - v0 = v + 0.5D+00 - call gamma ( v0, ga ) - s = sqrt ( pi ) / ga - r1 = 1.0D+00 - - do k = 1, 12 - va = k + 0.5D+00 - call gamma ( va, ga ) - vb = - k + v + 0.5D+00 - call gamma ( vb, gb ) - r1 = r1 / ( 0.5D+00 * x ) ** 2 - s = s + r1 * ga / gb - end do - - s0 = sa * s - u = abs ( v ) - n = int ( u ) - u0 = u - n - - do l = 0, 1 - - vt = 4.0D+00 * ( u0 + l ) ** 2 - r1 = 1.0D+00 - pu1 = 1.0D+00 - do k = 1, 12 - r1 = -0.0078125D+00 * r1 & - * ( vt - ( 4.0D+00 * k - 3.0D+00 ) ** 2 ) & - * ( vt - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - / ( ( 2.0D+00 * k - 1.0D+00 ) * k * x * x ) - pu1 = pu1 + r1 - end do - - qu1 = 1.0D+00 - r2 = 1.0D+00 - do k = 1, 12 - r2 = -0.0078125D+00 * r2 & - * ( vt - ( 4.0D+00 * k - 1.0D+00 ) ** 2 ) & - * ( vt - ( 4.0D+00 * k + 1.0D+00 ) ** 2 ) & - / ( ( 2.0D+00 * k + 1.0D+00 ) * k * x * x ) - qu1 = qu1 + r2 - end do - qu1 = 0.125D+00 * ( vt - 1.0D+00 ) / x * qu1 - - if ( l == 0 ) then - pu0 = pu1 - qu0 = qu1 - end if - - end do - - t0 = x - ( 0.5D+00 * u0 + 0.25D+00 ) * pi - t1 = x - ( 0.5D+00 * u0 + 0.75D+00 ) * pi - sr = sqrt ( 2.0D+00 / ( pi * x ) ) - by0 = sr * ( pu0 * sin ( t0 ) + qu0 * cos ( t0 ) ) - by1 = sr * ( pu1 * sin ( t1 ) + qu1 * cos ( t1 ) ) - bf0 = by0 - bf1 = by1 - do k = 2, n - bf = 2.0D+00 * ( k - 1.0D+00 + u0 ) / x * bf1 - bf0 - bf0 = bf1 - bf1 = bf - end do - - if ( n == 0 ) then - byv = by0 - else if ( n == 1 ) then - byv = by1 - else - byv = bf - end if - hv = byv + s0 - end if - - return -end -subroutine stvl0 ( x, sl0 ) - -!*****************************************************************************80 -! -!! STVL0 computes the modified Struve function L0(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 22 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) SL0, the function value. -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) a1 - real ( kind = 8 ) bi0 - integer ( kind = 4 ) k - integer ( kind = 4 ) km - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) s - real ( kind = 8 ) sl0 - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - s = 1.0D+00 - r = 1.0D+00 - - if ( x <= 20.0D+00 ) then - - a0 = 2.0D+00 * x / pi - - do k = 1, 60 - r = r * ( x / ( 2.0D+00 * k + 1.0D+00 ) ) ** 2 - s = s + r - if ( abs ( r / s ) < 1.0D-12 ) then - exit - end if - end do - - sl0 = a0 * s - - else - - if ( x < 50.0D+00 ) then - km = int ( 0.5D+00 * ( x + 1.0D+00 ) ) - else - km = 25 - end if - - do k = 1, km - r = r * ( ( 2.0D+00 * k - 1.0D+00 ) / x ) ** 2 - s = s + r - if ( abs ( r / s ) < 1.0D-12 ) then - exit - end if - end do - - a1 = exp ( x ) / sqrt ( 2.0D+00 * pi * x ) - r = 1.0D+00 - bi0 = 1.0D+00 - do k = 1, 16 - r = 0.125D+00 * r * ( 2.0D+00 * k - 1.0D+00 ) ** 2 / ( k * x ) - bi0 = bi0 + r - if ( abs ( r / bi0 ) < 1.0D-12 ) then - exit - end if - end do - - bi0 = a1 * bi0 - sl0 = - 2.0D+00 / ( pi * x ) * s + bi0 - - end if - - return -end -subroutine stvl1 ( x, sl1 ) - -!*****************************************************************************80 -! -!! STVL1 computes the modified Struve function L1(x). -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 05 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Output, real ( kind = 8 ) SL1, the function value. -! - implicit none - - real ( kind = 8 ) a1 - real ( kind = 8 ) bi1 - integer ( kind = 4 ) k - integer ( kind = 4 ) km - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) s - real ( kind = 8 ) sl1 - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - r = 1.0D+00 - if ( x <= 20.0D+00 ) then - s = 0.0D+00 - do k = 1, 60 - r = r * x * x / ( 4.0D+00 * k * k - 1.0D+00 ) - s = s + r - if ( abs ( r / s ) < 1.0D-12 ) then - exit - end if - end do - - sl1 = 2.0D+00 / pi * s - - else - - s = 1.0D+00 - km = int ( 0.50D+00 * x ) - km = min ( km, 25 ) - - do k = 1, km - r = r * ( 2.0D+00 * k + 3.0D+00 ) & - * ( 2.0D+00 * k + 1.0D+00 ) / ( x * x ) - s = s + r - if ( abs ( r / s ) < 1.0D-12 ) then - exit - end if - end do - - sl1 = 2.0D+00 / pi * ( -1.0D+00 + 1.0D+00 & - / ( x * x ) + 3.0D+00 * s / x**4 ) - a1 = exp ( x ) / sqrt ( 2.0D+00 * pi * x ) - r = 1.0D+00 - bi1 = 1.0D+00 - do k = 1, 16 - r = -0.125D+00 * r & - * ( 4.0D+00 - ( 2.0D+00 * k - 1.0D+00 ) ** 2 ) / ( k * x ) - bi1 = bi1 + r - if ( abs ( r / bi1 ) < 1.0D-12 ) then - exit - end if - end do - - sl1 = sl1 + a1 * bi1 - - end if - - return -end -subroutine stvlv ( v, x, slv ) - -!*****************************************************************************80 -! -!! STVLV computes the modified Struve function Lv(x) with arbitary order. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 04 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) V, the order of Lv(x). -! -! Input, real ( kind = 8 ) X, the argument of Lv(x). -! -! Output, real ( kind = 8 ) SLV, the value of Lv(x). -! - implicit none - - real ( kind = 8 ) bf - real ( kind = 8 ) bf0 - real ( kind = 8 ) bf1 - real ( kind = 8 ) biv - real ( kind = 8 ) biv0 - real ( kind = 8 ) ga - real ( kind = 8 ) gb - integer ( kind = 4 ) k - integer ( kind = 4 ) l - integer ( kind = 4 ) n - real ( kind = 8 ) pi - real ( kind = 8 ) r - real ( kind = 8 ) r1 - real ( kind = 8 ) r2 - real ( kind = 8 ) s - real ( kind = 8 ) s0 - real ( kind = 8 ) sa - real ( kind = 8 ) slv - real ( kind = 8 ) u - real ( kind = 8 ) u0 - real ( kind = 8 ) v - real ( kind = 8 ) v0 - real ( kind = 8 ) va - real ( kind = 8 ) vb - real ( kind = 8 ) vt - real ( kind = 8 ) x - - pi = 3.141592653589793D+00 - - if ( x == 0.0D+00 ) then - - if ( -1.0D+00 < v .or. int ( v ) - v == 0.5D+00 ) then - slv = 0.0D+00 - else if ( v < -1.0D+00 ) then - slv = ( -1 ) ** ( int ( 0.5D+00 - v ) - 1 ) * 1.0D+300 - else if ( v == -1.0D+00 ) then - slv = 2.0D+00 / pi - end if - - else if ( x <= 40.0D+00 ) then - - v0 = v + 1.5D+00 - call gamma ( v0, ga ) - s = 2.0D+00 / ( sqrt ( pi ) * ga ) - r1 = 1.0D+00 - do k = 1, 100 - va = k + 1.5D+00 - call gamma ( va, ga ) - vb = v + k + 1.5D+00 - call gamma ( vb, gb ) - r1 = r1 * ( 0.5D+00 * x ) ** 2 - r2 = r1 / ( ga * gb ) - s = s + r2 - if ( abs ( r2 / s ) < 1.0D-12 ) then - exit - end if - end do - - slv = ( 0.5D+00 * x ) ** ( v + 1.0D+00 ) * s - - else - - sa = -1.0D+00 / pi * ( 0.5D+00 * x ) ** ( v - 1.0D+00 ) - v0 = v + 0.5D+00 - call gamma ( v0, ga ) - s = - sqrt ( pi ) / ga - r1 = -1.0D+00 - do k = 1, 12 - va = k + 0.5D+00 - call gamma ( va, ga ) - vb = - k + v + 0.5D+00 - call gamma ( vb, gb ) - r1 = - r1 / ( 0.5D+00 * x ) ** 2 - s = s + r1 * ga / gb - end do - s0 = sa * s - u = abs ( v ) - n = int ( u ) - u0 = u - n - do l = 0, 1 - vt = u0 + l - r = 1.0D+00 - biv = 1.0D+00 - do k = 1, 16 - r = -0.125D+00 * r * ( 4.0D+00 * vt * vt - & - ( 2.0D+00 * k - 1.0D+00 )**2 ) / ( k * x ) - biv = biv + r - if ( abs ( r / biv ) < 1.0D-12 ) then - exit - end if - end do - - if ( l == 0 ) then - biv0 = biv - end if - - end do - - bf0 = biv0 - bf1 = biv - do k = 2, n - bf = - 2.0D+00 * ( k - 1.0D+00 + u0 ) / x * bf1 + bf0 - bf0 = bf1 - bf1 = bf - end do - - if ( n == 0 ) then - biv = biv0 - else if ( 1 < n ) then - biv = bf - end if - - slv = exp ( x ) / sqrt ( 2.0D+00 * pi * x ) * biv + s0 - - end if - - return -end -subroutine timestamp ( ) - -!*****************************************************************************80 -! -!! TIMESTAMP prints the current YMDHMS date as a time stamp. -! -! Example: -! -! May 31 2001 9:45:54.872 AM -! -! Modified: -! -! 31 May 2001 -! -! Author: -! -! John Burkardt -! -! Parameters: -! -! None -! - implicit none - - character ( len = 8 ) ampm - integer ( kind = 4 ) d - character ( len = 8 ) date - integer ( kind = 4 ) h - integer ( kind = 4 ) m - integer ( kind = 4 ) mm - character ( len = 9 ), parameter, dimension(12) :: month = (/ & - 'January ', 'February ', 'March ', 'April ', & - 'May ', 'June ', 'July ', 'August ', & - 'September', 'October ', 'November ', 'December ' /) - integer ( kind = 4 ) n - integer ( kind = 4 ) s - character ( len = 10 ) time - integer ( kind = 4 ) values(8) - integer ( kind = 4 ) y - character ( len = 5 ) zone - - call date_and_time ( date, time, zone, values ) - - y = values(1) - m = values(2) - d = values(3) - h = values(5) - n = values(6) - s = values(7) - mm = values(8) - - if ( h < 12 ) then - ampm = 'AM' - else if ( h == 12 ) then - if ( n == 0 .and. s == 0 ) then - ampm = 'Noon' - else - ampm = 'PM' - end if - else - h = h - 12 - if ( h < 12 ) then - ampm = 'PM' - else if ( h == 12 ) then - if ( n == 0 .and. s == 0 ) then - ampm = 'Midnight' - else - ampm = 'AM' - end if - end if - end if - - write ( *, '(a,1x,i2,1x,i4,2x,i2,a1,i2.2,a1,i2.2,a1,i3.3,1x,a)' ) & - trim ( month(m) ), d, y, h, ':', n, ':', s, '.', mm, trim ( ampm ) - - return -end -subroutine vvla ( va, x, pv ) - -!*****************************************************************************80 -! -!! VVLA computes parabolic cylinder function Vv(x) for large arguments. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 04 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Input, real ( kind = 8 ) VA, the order nu. -! -! Output, real ( kind = 8 ) PV, the value of V(nu,x). -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) dsl - real ( kind = 8 ) eps - real ( kind = 8 ) gl - integer ( kind = 4 ) k - real ( kind = 8 ) pdl - real ( kind = 8 ) pi - real ( kind = 8 ) pv - real ( kind = 8 ) qe - real ( kind = 8 ) r - real ( kind = 8 ) va - real ( kind = 8 ) x - real ( kind = 8 ) x1 - - pi = 3.141592653589793D+00 - eps = 1.0D-12 - qe = exp ( 0.25D+00 * x * x ) - a0 = abs ( x ) ** ( -va - 1.0D+00 ) * sqrt ( 2.0D+00 / pi ) * qe - - r = 1.0D+00 - pv = 1.0D+00 - do k = 1, 18 - r = 0.5D+00 * r * ( 2.0D+00 * k + va - 1.0D+00 ) & - * ( 2.0D+00 * k + va ) / ( k * x * x ) - pv = pv + r - if ( abs ( r / pv ) < eps ) then - exit - end if - end do - - pv = a0 * pv - - if ( x < 0.0D+00 ) then - x1 = -x - call dvla ( va, x1, pdl ) - call gamma ( -va, gl ) - dsl = sin ( pi * va ) * sin ( pi * va ) - pv = dsl * gl / pi * pdl - cos ( pi * va ) * pv - end if - - return -end -subroutine vvsa ( va, x, pv ) - -!*****************************************************************************80 -! -!! VVSA computes parabolic cylinder function V(nu,x) for small arguments. -! -! Licensing: -! -! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, -! they give permission to incorporate this routine into a user program -! provided that the copyright is acknowledged. -! -! Modified: -! -! 04 July 2012 -! -! Author: -! -! Shanjie Zhang, Jianming Jin -! -! Reference: -! -! Shanjie Zhang, Jianming Jin, -! Computation of Special Functions, -! Wiley, 1996, -! ISBN: 0-471-11963-6, -! LC: QA351.C45. -! -! Parameters: -! -! Input, real ( kind = 8 ) X, the argument. -! -! Input, real ( kind = 8 ) VA, the order nu. -! -! Output, real ( kind = 8 ) PV, the value of V(nu,x). -! - implicit none - - real ( kind = 8 ) a0 - real ( kind = 8 ) ep - real ( kind = 8 ) eps - real ( kind = 8 ) fac - real ( kind = 8 ) g1 - real ( kind = 8 ) ga0 - real ( kind = 8 ) gm - real ( kind = 8 ) gw - integer ( kind = 4 ) m - real ( kind = 8 ) pi - real ( kind = 8 ) pv - real ( kind = 8 ) r - real ( kind = 8 ) r1 - real ( kind = 8 ) sq2 - real ( kind = 8 ) sv - real ( kind = 8 ) sv0 - real ( kind = 8 ) v1 - real ( kind = 8 ) va - real ( kind = 8 ) va0 - real ( kind = 8 ) vb0 - real ( kind = 8 ) vm - real ( kind = 8 ) x - - eps = 1.0D-15 - pi = 3.141592653589793D+00 - ep = exp ( -0.25D+00 * x * x ) - va0 = 1.0D+00 + 0.5D+00 * va - - if ( x == 0.0D+00 ) then - - if ( ( va0 <= 0.0D+00 .and. va0 == int ( va0 ) ) .or. & - va == 0.0D+00 ) then - pv = 0.0D+00 - else - vb0 = -0.5D+00 * va - sv0 = sin ( va0 * pi ) - call gamma ( va0, ga0 ) - pv = 2.0D+00 ** vb0 * sv0 / ga0 - end if - - else - - sq2 = sqrt ( 2.0D+00 ) - a0 = 2.0D+00 ** ( -0.5D+00 * va ) * ep / ( 2.0D+00 * pi ) - sv = sin ( - ( va + 0.5D+00 ) * pi ) - v1 = -0.5D+00 * va - call gamma ( v1, g1 ) - pv = ( sv + 1.0D+00 ) * g1 - r = 1.0D+00 - fac = 1.0D+00 - - do m = 1, 250 - vm = 0.5D+00 * ( m - va ) - call gamma ( vm, gm ) - r = r * sq2 * x / m - fac = - fac - gw = fac * sv + 1.0D+00 - r1 = gw * r * gm - pv = pv + r1 - if ( abs ( r1 / pv ) < eps .and. gw /= 0.0D+00 ) then - exit - end if - end do - - pv = a0 * pv - - end if + cdi0 = cbi1 + cdi1 = cbi0 - 1.0D+00 / z * cbi1 + cdk0 = - cbk1 + cdk1 = - cbk0 - 1.0D+00 / z * cbk1 return end From 0ec7159aff9ad59b25da5162445e61aa6a13ca98 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 21 Jun 2020 17:38:43 +0700 Subject: [PATCH 30/80] minor fixes --- src/GenerateB.c | 6 ++---- src/const.h | 2 +- src/param.c | 10 +++++----- 3 files changed, 8 insertions(+), 10 deletions(-) diff --git a/src/GenerateB.c b/src/GenerateB.c index 189c2de8..af8e396d 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -490,8 +490,6 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light } return; case B_ELECTRON: - ex=incPolX; - vCopy(incPolY,ey); for (i=0;i ","Field of an electron with energy moving along z-axis through " - "point (,,0) (in laboratory reference frame) in the host medium with real refractive index " - ". Energy argument is in keV, all coordinate arguments are in um. Orientation of " - "the beam is determined by -prop command line option. Implies '-scat_matr none'. Currently does not " - "support '-surf'.",4,B_ELECTRON}, {"barton5"," [ ]","5th order approximation of the Gaussian beam (by Barton). The beam width is " "obligatory and x, y, z coordinates of the center of the beam (in laboratory reference frame) are optional " "(zero, by default). All arguments are in um. This is recommended option for simulation of the Gaussian beam.", @@ -234,6 +229,11 @@ static const struct subopt_struct beam_opt[]={ {"dipole"," ","Field of a unit point dipole placed at x, y, z coordinates (in laboratory reference " "frame). All arguments are in um. Orientation of the dipole is determined by -prop command line option." "Implies '-scat_matr none'. If '-surf' is used, dipole position should be above the surface.",3,B_DIPOLE}, + {"electron"," ","Field of an electron with energy moving along z-axis through " + "point (,,0) (in laboratory reference frame) in the host medium with real refractive index " + ". Energy argument is in keV, all coordinate arguments are in um. Orientation of " + "the beam is determined by -prop command line option. Implies '-scat_matr none'. Currently does not " + "support '-surf'.",4,B_ELECTRON}, {"lminus"," [ ]","Simplest approximation of the Gaussian beam. The beam width is obligatory and " "x, y, z coordinates of the center of the beam (in laboratory reference frame) are optional (zero, by" " default). All arguments are in um.",UNDEF,B_LMINUS}, From 80552ad020237269149e775c26b7c0e45b7c89a6 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 21 Jun 2020 17:41:16 +0700 Subject: [PATCH 31/80] Update crosssec.h --- src/crosssec.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/crosssec.h b/src/crosssec.h index 7a351efe..61c1e29e 100644 --- a/src/crosssec.h +++ b/src/crosssec.h @@ -24,8 +24,8 @@ void CalcField(doublecomplex ebuff[static restrict 3],const double n[static restrict 3]); void InitRotation(void); double ExtCross(const double * restrict incPol); -double EELSProb(); double AbsCross(void); +double EELSProb(); double DecayCross(void); double ScaCross(const char *f_suf); void ReadAlldirParms(const char * restrict fname); From a189d2277fd6643f919d45db6dd1328aed9d4210 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 21 Jun 2020 17:43:18 +0700 Subject: [PATCH 32/80] minor fixes --- src/CalculateE.c | 2 +- src/crosssec.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index e1b9eb9e..679d1914 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -734,7 +734,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) */ if (calc_Cabs) Cabs = AbsCross(); if (calc_Cext) Cext = ExtCross(incPol); - if (calc_Peels) Peels = EELSProb(incPol); + if (calc_Peels) Peels = EELSProb(); D("Cext and Cabs calculated"); if (orient_avg) { if (IFROOT) { diff --git a/src/crosssec.h b/src/crosssec.h index 61c1e29e..e5f75208 100644 --- a/src/crosssec.h +++ b/src/crosssec.h @@ -25,7 +25,7 @@ void CalcField(doublecomplex ebuff[static restrict 3],const double n[static rest void InitRotation(void); double ExtCross(const double * restrict incPol); double AbsCross(void); -double EELSProb(); +double EELSProb(void); double DecayCross(void); double ScaCross(const char *f_suf); void ReadAlldirParms(const char * restrict fname); From e5b949640a97d2fe2fa154125a767793f0c0b935 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Thu, 25 Jun 2020 21:50:55 +0700 Subject: [PATCH 33/80] re-written for the code to work with -prop and -orient, but not tested yet --- src/GenerateB.c | 80 ++++++++----------- src/Makefile | 2 +- .../{special_functions.f90 => bessel.f90} | 0 src/param.c | 9 +-- 4 files changed, 38 insertions(+), 53 deletions(-) rename src/fort/{special_functions.f90 => bessel.f90} (100%) diff --git a/src/GenerateB.c b/src/GenerateB.c index af8e396d..dfedf2ce 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -212,28 +212,24 @@ void InitBeam(void) TestPositive(e_energy,"kinetic energy of the electron"); beam_center_0[0] = beam_pars[1]; beam_center_0[1] = beam_pars[2]; - beam_center_0[2] = 0; + beam_center_0[2] = beam_pars[3]; beam_asym=(beam_center_0[0]!=0 || beam_center_0[1]!=0 || beam_center_0[2]!=0); if (!beam_asym) vInit(beam_center); - m_host = beam_pars[3] + 0*I; //complex number in the future + m_host = beam_pars[4] + 0*I; //complex number in the future + eps_omega = m_host*m_host; scale_z = 1e-7; //nm/Ñm - //scale_z = 1e-9; //nm/m TestPositive(creal(m_host),"refractive index of the host medium"); omega = WaveNum*c_light/(m_host*scale_z); printf("Omega = %e\n", omega); - eps_omega = m_host*m_host; v_electron = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); - //printf("v = %ec\n", v_electron/c_light); gamma_eps_inv = csqrt(1-pow((v_electron/c_light),2)*eps_omega); gamma_eps = 1/gamma_eps_inv; e_inc_pr = 2*q_electron*omega*gamma_eps_inv/(eps_omega*v_electron*v_electron); - //e_inc_pr = q_electron*omega*gamma_eps_inv/(2*PI*eps0*eps_omega*v_electron*v_electron); e_w_v = omega/v_electron; e_w_gv = omega*gamma_eps_inv/v_electron; - //printf("w/gv = %e + I*%e\n", creal(e_w_gv), cimag(e_w_gv)); symX = symY = symZ = symR = false; // symmetry is unlikely to happen - if (IFROOT) sprintf(beam_descr,"electron with energy %g keV in host medium with m_host=%g moving through (%g,%g,0)",e_energy,creal(m_host),COMP3V(beam_center_0)); + if (IFROOT) sprintf(beam_descr,"electron with energy %g keV in host medium with m_host=%g moving through (%g,%g,%g)",e_energy,creal(m_host),COMP3V(beam_center_0)); return; case B_READ: // the safest is to assume cancellation of all symmetries @@ -280,9 +276,10 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light size_t i,j; doublecomplex psi0,Q,Q2; doublecomplex v1[3],v2[3],v3[3],gt[6]; + double vr1[3],vr2[3],vr3[3]; double ro,ro2,ro4; - double x,y,z,x2_s,xy_s; - doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp, e_wb_gv; + double x,y,z,x2_s,xy_s,temp; + doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp,e_wb_gv; const double *ex; // coordinate axis of the beam reference frame double ey[3]; double r1[3]; @@ -490,50 +487,39 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light } return; case B_ELECTRON: + for (i=0;i ","Field of a unit point dipole placed at x, y, z coordinates (in laboratory reference " "frame). All arguments are in um. Orientation of the dipole is determined by -prop command line option." "Implies '-scat_matr none'. If '-surf' is used, dipole position should be above the surface.",3,B_DIPOLE}, - {"electron"," ","Field of an electron with energy moving along z-axis through " - "point (,,0) (in laboratory reference frame) in the host medium with real refractive index " - ". Energy argument is in keV, all coordinate arguments are in um. Orientation of " - "the beam is determined by -prop command line option. Implies '-scat_matr none'. Currently does not " - "support '-surf'.",4,B_ELECTRON}, + {"electron"," ","Field of an electron with energy moving along z-axis through " + "point (,,) (in laboratory reference frame) in the host medium with real refractive index " + ". Energy argument is in keV, all coordinate arguments are in nm. Propagation direction of " + "the beam is determined by -prop command line option.",5,B_ELECTRON}, {"lminus"," [ ]","Simplest approximation of the Gaussian beam. The beam width is obligatory and " "x, y, z coordinates of the center of the beam (in laboratory reference frame) are optional (zero, by" " default). All arguments are in um.",UNDEF,B_LMINUS}, From 9a3f6e83a5e201d533781e64af40e64422be2a19 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Fri, 26 Jun 2020 15:12:47 +0700 Subject: [PATCH 34/80] optimized GenerateB --- src/CalculateE.c | 2 +- src/GenerateB.c | 54 ++++++++++++++++++++---------------------------- src/cmplx.h | 10 +++++++++ 3 files changed, 33 insertions(+), 33 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index 679d1914..2ff26acf 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -874,7 +874,7 @@ int CalculateE(const enum incpol which,const enum Eftype type) // Calculate the scattered field on the given grid of angles if (scat_grid) CalcScatGrid(which); // Calculate integral scattering quantities (cross sections, asymmetry parameter, electric forces) - if (calc_Cext || calc_Cabs || calc_Csca || calc_asym || calc_mat_force) CalcIntegralScatQuantities(which); + if (calc_Cext || calc_Cabs || calc_Csca || calc_Peels || calc_asym || calc_mat_force) CalcIntegralScatQuantities(which); // saves internal fields and/or dipole polarizations to text file if (store_int_field) StoreIntFields(which); if (store_dip_pol) StoreFields(which,pvec,NULL,F_DIPPOL,F_DIPPOL_TMP,"P","Dipole polarizations"); diff --git a/src/GenerateB.c b/src/GenerateB.c index dfedf2ce..c32a2dd5 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -36,7 +36,6 @@ // system headers #include #include -#include // SEMI-GLOBAL VARIABLES @@ -75,19 +74,14 @@ static doublecomplex ktVec[3]; // k_tran/k0 static double p0; // amplitude of the incident dipole moment static double e_energy; // kinetic energy of the electron static doublecomplex m_host; // refractive index of the host medium -static doublecomplex eps_omega;// dielectric permittivity of the host medium -static doublecomplex gamma_eps;// gamma-epsilon is same as Lorentz factor, except the speed of light is the speed of light in the medium +static doublecomplex beta_eps;// v*m_host/c static doublecomplex gamma_eps_inv;// 1/gamma_eps -static double omega; // angular frequency -static double v_electron; // speed of the electron -static doublecomplex e_inc_pr; // prefactor in the incident field of the electron +static double e_v; // speed of the electron +static doublecomplex e_pref; // prefactor of the field of the electron static doublecomplex e_w_v; // prefactor in an argument of a phase exponent in the incident field of the electron static doublecomplex e_w_gv; // prefactor in an argument of the Bessel_K in the incident field of the electron const double q_electron = -4.803204673e-10; //electric charge of an electron, esu const double c_light = 29979245800; //speed of light in vacuum, cm/s -//const double q_electron = -1.60217662e-19; //electric charge of an electron, SI -//const double c_light = 299792458; //speed of light in vacuum, SI -//const double eps0 = 8.8541878128e-12; //vacuum permittivity const double e_energy_rest = 510.99895; //Electron rest mass, keV /* TO ADD NEW BEAM * Add here all internal variables (beam parameters), which you initialize in InitBeam() and use in GenerateB() @@ -208,6 +202,7 @@ void InitBeam(void) case B_ELECTRON: if (surface) PrintError("Currently, electron incident beam is not supported for '-surf'"); // initialize parameters + scale_z = 1e-7; //nm/Ñm e_energy=beam_pars[0]; TestPositive(e_energy,"kinetic energy of the electron"); beam_center_0[0] = beam_pars[1]; @@ -216,17 +211,15 @@ void InitBeam(void) beam_asym=(beam_center_0[0]!=0 || beam_center_0[1]!=0 || beam_center_0[2]!=0); if (!beam_asym) vInit(beam_center); m_host = beam_pars[4] + 0*I; //complex number in the future - eps_omega = m_host*m_host; - scale_z = 1e-7; //nm/Ñm TestPositive(creal(m_host),"refractive index of the host medium"); - omega = WaveNum*c_light/(m_host*scale_z); - printf("Omega = %e\n", omega); - v_electron = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); - gamma_eps_inv = csqrt(1-pow((v_electron/c_light),2)*eps_omega); - gamma_eps = 1/gamma_eps_inv; - e_inc_pr = 2*q_electron*omega*gamma_eps_inv/(eps_omega*v_electron*v_electron); - e_w_v = omega/v_electron; - e_w_gv = omega*gamma_eps_inv/v_electron; + + beta_eps = sqrt(1-pow(e_energy_rest/(e_energy+e_energy_rest),2))*m_host; + gamma_eps_inv = csqrt(1-beta_eps*beta_eps); + e_w_v = WaveNum/(beta_eps*scale_z); + e_w_gv = e_w_v*gamma_eps_inv; + + e_v = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); + e_pref = 2*q_electron*e_w_gv/(m_host*m_host*e_v); symX = symY = symZ = symR = false; // symmetry is unlikely to happen if (IFROOT) sprintf(beam_descr,"electron with energy %g keV in host medium with m_host=%g moving through (%g,%g,%g)",e_energy,creal(m_host),COMP3V(beam_center_0)); @@ -497,29 +490,26 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light vSubtr(r1,vr2,vr1); //vr1 is r1_perpendicular ro = vNorm(vr1)*scale_z; z = vNorm(vr2)*scale_z; - //printf("ro = %e\n", ro); - //printf("z = %e\n", z); - vNormalize(vr1); - vNormalize(vr2); + if(ro != 0) vNormalize(vr1); + if(z != 0) vNormalize(vr2); - if (ro < DBL_EPSILON) LogError(ONE_POS,"electron hit a dipole, this is currently not supported, ro = %e", ro); + if (ro == 0) LogError(ONE_POS,"electron hit a dipole, this is currently not supported, ro = "EFORM, ro); e_wb_gv = e_w_gv*ro; - printf("wb/gv = %e + I*%e\n", creal(e_wb_gv), cimag(e_wb_gv)); cik01_(&e_wb_gv, &t1, &t1, &t1, &t1, &t7, &t1, &t8, &t1); - printf("BesselK(0,wb/gv) = %e + I*%e\n", creal(t7), cimag(t7)); - printf("BesselK(1,wb/gv) = %e + I*%e\n", creal(t8), cimag(t8)); + //if (BesselK is NaN) ... - t4 = imExp(e_w_v*z); + t4 = e_pref*imExp(e_w_v*z); cvMultScal_RVec(t8,vr1,v1); + //printf("v1 = "CFORM3V"\n", REIM3V(v1)); cvMultScal_RVec((-I)*gamma_eps_inv*t7,vr2,v2); + //printf("v1 = "CFORM3V"\n", REIM3V(v2)); cvAdd(v1,v2,v3); - cvMultScal_cmplx(e_inc_pr*t4,v1,b+j); //E_inc + cvMultScal_cmplx(t4,v3,b+j); //E_inc t4 = conj(t4); - cvMultScal_RVec(-t8,vr1,v1); - cvMultScal_RVec((-I)*gamma_eps_inv*t7,vr2,v2); + cvInvSign(v1); cvAdd(v1,v2,v3); - cvMultScal_cmplx(e_inc_pr*t4,v1,E1+j); //E_1 + cvMultScal_cmplx(t4,v3,E1+j); //E_1 } return; case B_READ: diff --git a/src/cmplx.h b/src/cmplx.h index d7019b95..942adc54 100644 --- a/src/cmplx.h +++ b/src/cmplx.h @@ -255,6 +255,16 @@ static inline void cvSubtr(const doublecomplex a[static 3],const doublecomplex b //====================================================================================================================== +static inline void cvInvSign(doublecomplex a[static 3]) +// inverts the sign in the complex double vector[3] +{ + a[0]=-a[0]; + a[1]=-a[1]; + a[2]=-a[2]; +} + +//====================================================================================================================== + static inline void cvAdd2Self(doublecomplex a[static 3],const doublecomplex b[static 3],const doublecomplex c[static 3]) // increment one complex vector[3] by sum of other two; a+=b+c { From 531ba067c1dd322944206d1f8878aee16fdf2447 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Fri, 26 Jun 2020 16:53:12 +0700 Subject: [PATCH 35/80] simplified the code --- src/CalculateE.c | 2 +- src/GenerateB.c | 21 +++++++++------------ src/calculator.c | 4 ++-- src/vars.h | 1 + 4 files changed, 13 insertions(+), 15 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index 2ff26acf..dc936afd 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -50,7 +50,7 @@ extern const double ezLab[3],exSP[3]; extern const double C0dipole,C0dipole_refl; // defined and initialized in param.c extern const bool store_int_field,store_dip_pol,store_beam,store_scat_grid,calc_Cext,calc_Cabs, - calc_Csca,calc_Peels,calc_vec,calc_asym,calc_mat_force,store_force,store_ampl; + calc_Csca,calc_vec,calc_asym,calc_mat_force,store_force,store_ampl; extern const int phi_int_type; // defined and initialized in timing.c extern TIME_TYPE Timing_EPlane,Timing_EPlaneComm,Timing_IntField,Timing_IntFieldOne,Timing_ScatQuan,Timing_IncBeam; diff --git a/src/GenerateB.c b/src/GenerateB.c index c32a2dd5..243581d1 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -72,17 +72,10 @@ static double scale_x,scale_z; // multipliers for scaling coordinates static doublecomplex ki,kt; // abs of normal components of k_inc/k0, and ktran/k0 static doublecomplex ktVec[3]; // k_tran/k0 static double p0; // amplitude of the incident dipole moment -static double e_energy; // kinetic energy of the electron -static doublecomplex m_host; // refractive index of the host medium -static doublecomplex beta_eps;// v*m_host/c static doublecomplex gamma_eps_inv;// 1/gamma_eps -static double e_v; // speed of the electron static doublecomplex e_pref; // prefactor of the field of the electron static doublecomplex e_w_v; // prefactor in an argument of a phase exponent in the incident field of the electron static doublecomplex e_w_gv; // prefactor in an argument of the Bessel_K in the incident field of the electron -const double q_electron = -4.803204673e-10; //electric charge of an electron, esu -const double c_light = 29979245800; //speed of light in vacuum, cm/s -const double e_energy_rest = 510.99895; //Electron rest mass, keV /* TO ADD NEW BEAM * Add here all internal variables (beam parameters), which you initialize in InitBeam() and use in GenerateB() * afterwards. If you need local, intermediate variables, put them into the beginning of the corresponding function. @@ -95,6 +88,14 @@ void InitBeam(void) // initialize beam; produce description string { double w0; // beam width + //CASE: B_ELECTRON + static double e_energy; // kinetic energy of the electron + static doublecomplex m_host; // refractive index of the host medium + static doublecomplex beta_eps;// v*m_host/c + static double e_v; // speed of the electron + const double q_electron = -4.803204673e-10; //electric charge of an electron, esu + const double c_light = 29979245800; //speed of light in vacuum, cm/s + const double e_energy_rest = 510.99895; //Electron rest mass, keV /* TO ADD NEW BEAM * Add here all intermediate variables, which are used only inside this function. */ @@ -212,17 +213,13 @@ void InitBeam(void) if (!beam_asym) vInit(beam_center); m_host = beam_pars[4] + 0*I; //complex number in the future TestPositive(creal(m_host),"refractive index of the host medium"); - beta_eps = sqrt(1-pow(e_energy_rest/(e_energy+e_energy_rest),2))*m_host; gamma_eps_inv = csqrt(1-beta_eps*beta_eps); e_w_v = WaveNum/(beta_eps*scale_z); e_w_gv = e_w_v*gamma_eps_inv; - e_v = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); e_pref = 2*q_electron*e_w_gv/(m_host*m_host*e_v); - - symX = symY = symZ = symR = false; // symmetry is unlikely to happen - if (IFROOT) sprintf(beam_descr,"electron with energy %g keV in host medium with m_host=%g moving through (%g,%g,%g)",e_energy,creal(m_host),COMP3V(beam_center_0)); + if (IFROOT) sprintf(beam_descr,"electron with energy %g keV in host medium with m_host=%g moving through ("GFORM3V")",e_energy,creal(m_host),COMP3V(beam_center_0)); return; case B_READ: // the safest is to assume cancellation of all symmetries diff --git a/src/calculator.c b/src/calculator.c index f7aac894..0f992739 100644 --- a/src/calculator.c +++ b/src/calculator.c @@ -703,7 +703,7 @@ static void AllocateEverything(void) MALLOC_VECTOR(rvec,complex,local_nRows,ALL); MALLOC_VECTOR(pvec,complex,local_nRows,ALL); MALLOC_VECTOR(Einc,complex,local_nRows,ALL); - MALLOC_VECTOR(E1,complex,local_nRows,ALL); + if(calc_Peels) MALLOC_VECTOR(E1,complex,local_nRows,ALL); MALLOC_VECTOR(Avecbuffer,complex,local_nRows,ALL); } memory+=5*tmp; @@ -889,7 +889,7 @@ void FreeEverything(void) Free_cVector(rvec); Free_cVector(pvec); Free_cVector(Einc); - Free_cVector(E1); + if(calc_Peels) Free_cVector(E1); Free_cVector(Avecbuffer); /* The following can be automated to some extent, either using the information from structure array 'params' in diff --git a/src/vars.h b/src/vars.h index cbe5ea33..cb7a1142 100644 --- a/src/vars.h +++ b/src/vars.h @@ -48,6 +48,7 @@ extern bool symX,symY,symZ,symR; extern bool prognosis,yzplane,scat_plane,store_mueller,all_dir,scat_grid,phi_integr,sh_granul,reduced_FFT,orient_avg, load_chpoint,beam_asym,anisotropy,save_memory,ipr_required,rectDip; extern double propAlongZ; +extern bool calc_Peels; // 3D vectors extern double prop_0[3],prop[3],incPolX[3],incPolY[3],beam_center[3],box_origin_unif[3]; From d65de1fe694ec452923e501f14a676df20270a35 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Fri, 26 Jun 2020 16:59:05 +0700 Subject: [PATCH 36/80] Manually replaced files from alkichigin/master. Now EELS works in non-absorbing medium. --- src/CalculateE.c | 34 +---- src/GenerateB.c | 141 +++++++++++--------- src/Makefile | 4 +- src/calculator.c | 2 + src/cmplx.h | 91 ++----------- src/const.h | 92 +------------- src/crosssec.c | 29 ++--- src/fort/bessel.f90 | 304 ++++++++++++++++++++++++++++++++++++++++++++ src/param.c | 18 +-- src/vars.c | 1 + src/vars.h | 3 +- 11 files changed, 427 insertions(+), 292 deletions(-) create mode 100644 src/fort/bessel.f90 diff --git a/src/CalculateE.c b/src/CalculateE.c index 084cdf4b..dc936afd 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -50,7 +50,7 @@ extern const double ezLab[3],exSP[3]; extern const double C0dipole,C0dipole_refl; // defined and initialized in param.c extern const bool store_int_field,store_dip_pol,store_beam,store_scat_grid,calc_Cext,calc_Cabs, - calc_Csca,calc_EELS,calc_vec,calc_asym,calc_mat_force,store_force,store_ampl; + calc_Csca,calc_vec,calc_asym,calc_mat_force,store_force,store_ampl; extern const int phi_int_type; // defined and initialized in timing.c extern TIME_TYPE Timing_EPlane,Timing_EPlaneComm,Timing_IntField,Timing_IntFieldOne,Timing_ScatQuan,Timing_IncBeam; @@ -694,29 +694,7 @@ static void ParticleToBeamRF(double vec[static restrict 3]) } //====================================================================================================================== -static void CalcEELS() -// calculates EELS probability -{ - FILE * restrict CCfile; - TIME_TYPE tstart; - char fname_cs[MAX_FNAME]; - double EELS; - - CCfile=NULL; - D("Calculation of EELS probability started"); - tstart = GET_TIME(); - EELS = EELSProb(); - if (IFROOT){ - SnprintfErr(ONE_POS,fname_cs,MAX_FNAME,"%s/"F_EELS"%s",directory,""); - CCfile=FOpenErr(fname_cs,"w",ONE_POS); - if (calc_EELS) PrintBoth(CCfile,"gamma\t= "GFORM"\n",EELS); - FCloseErr(CCfile,fname_cs,ONE_POS); - } - D("Calculation of EELS probability finished"); - Timing_ScatQuan += GET_TIME() - tstart; -} - -//====================================================================================================================== + static void CalcIntegralScatQuantities(const enum incpol which) /* calculates all the scattering cross sections, normalized and unnormalized asymmetry parameter, and force on the' * particle and each dipole. Cext and Cabs are averaged over orientation, if needed. @@ -725,7 +703,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) // Scattering force, extinction force and radiation pressure per dipole double * restrict Frp; double Cext,Cabs,Csca,Cdec, // Cross sections - EELS, //EELS probability + Peels, // EELS probability dummy[3], // asymmetry parameter*Csca Finc_tot[3],Fsca_tot[3],Frp_tot[3], // total extinction and scattering forces, and their sum (radiation pressure) Cnorm, // normalizing factor from force to cross section @@ -756,6 +734,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) */ if (calc_Cabs) Cabs = AbsCross(); if (calc_Cext) Cext = ExtCross(incPol); + if (calc_Peels) Peels = EELSProb(); D("Cext and Cabs calculated"); if (orient_avg) { if (IFROOT) { @@ -780,7 +759,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) CCfile=FOpenErr(fname_cs,"w",ONE_POS); if (calc_Cext) PrintBoth(CCfile,"Cext\t= "GFORM"\nQext\t= "GFORM"\n",Cext,Cext*inv_G); if (calc_Cabs) PrintBoth(CCfile,"Cabs\t= "GFORM"\nQabs\t= "GFORM"\n",Cabs,Cabs*inv_G); - if (calc_EELS) PrintBoth(CCfile,"Peels\t= "GFORM"\nPppp\t= "GFORM"\n",EELSProb(),1.); + if (calc_Peels) PrintBoth(CCfile,"Peels\t= "GFORM"\nPeff\t= "GFORM"\n",Peels,Peels*inv_G); if (beamtype==B_DIPOLE) { double self=1; if (surface) self+=C0dipole_refl/C0dipole; @@ -895,8 +874,7 @@ int CalculateE(const enum incpol which,const enum Eftype type) // Calculate the scattered field on the given grid of angles if (scat_grid) CalcScatGrid(which); // Calculate integral scattering quantities (cross sections, asymmetry parameter, electric forces) - if (calc_Cext || calc_Cabs || calc_Csca || calc_asym || calc_mat_force) CalcIntegralScatQuantities(which); - if (calc_EELS) CalcEELS(); + if (calc_Cext || calc_Cabs || calc_Csca || calc_Peels || calc_asym || calc_mat_force) CalcIntegralScatQuantities(which); // saves internal fields and/or dipole polarizations to text file if (store_int_field) StoreIntFields(which); if (store_dip_pol) StoreFields(which,pvec,NULL,F_DIPPOL,F_DIPPOL_TMP,"P","Dipole polarizations"); diff --git a/src/GenerateB.c b/src/GenerateB.c index 7aa2c330..243581d1 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -46,6 +46,8 @@ extern const char *beam_fnameY; extern const char *beam_fnameX; extern const opt_index opt_beam; +extern void cik01_(doublecomplex *z, doublecomplex *cbi0, doublecomplex *cdi0, doublecomplex *cbi1, doublecomplex *cdi1, doublecomplex *cbk0, doublecomplex *cdk0, doublecomplex *cbk1, doublecomplex *cdk1); + // used in CalculateE.c double C0dipole,C0dipole_refl; // inherent cross sections of exciting dipole (in free space and addition due to surface) @@ -69,8 +71,11 @@ static double s,s2; // beam confinement factor and its square static double scale_x,scale_z; // multipliers for scaling coordinates static doublecomplex ki,kt; // abs of normal components of k_inc/k0, and ktran/k0 static doublecomplex ktVec[3]; // k_tran/k0 -static double el_energy; // electron beam energy (in keV) static double p0; // amplitude of the incident dipole moment +static doublecomplex gamma_eps_inv;// 1/gamma_eps +static doublecomplex e_pref; // prefactor of the field of the electron +static doublecomplex e_w_v; // prefactor in an argument of a phase exponent in the incident field of the electron +static doublecomplex e_w_gv; // prefactor in an argument of the Bessel_K in the incident field of the electron /* TO ADD NEW BEAM * Add here all internal variables (beam parameters), which you initialize in InitBeam() and use in GenerateB() * afterwards. If you need local, intermediate variables, put them into the beginning of the corresponding function. @@ -83,6 +88,14 @@ void InitBeam(void) // initialize beam; produce description string { double w0; // beam width + //CASE: B_ELECTRON + static double e_energy; // kinetic energy of the electron + static doublecomplex m_host; // refractive index of the host medium + static doublecomplex beta_eps;// v*m_host/c + static double e_v; // speed of the electron + const double q_electron = -4.803204673e-10; //electric charge of an electron, esu + const double c_light = 29979245800; //speed of light in vacuum, cm/s + const double e_energy_rest = 510.99895; //Electron rest mass, keV /* TO ADD NEW BEAM * Add here all intermediate variables, which are used only inside this function. */ @@ -187,6 +200,27 @@ void InitBeam(void) "\tCenter position: "GFORMDEF3V,w0,s,COMP3V(beam_center_0)); } return; + case B_ELECTRON: + if (surface) PrintError("Currently, electron incident beam is not supported for '-surf'"); + // initialize parameters + scale_z = 1e-7; //nm/Ñm + e_energy=beam_pars[0]; + TestPositive(e_energy,"kinetic energy of the electron"); + beam_center_0[0] = beam_pars[1]; + beam_center_0[1] = beam_pars[2]; + beam_center_0[2] = beam_pars[3]; + beam_asym=(beam_center_0[0]!=0 || beam_center_0[1]!=0 || beam_center_0[2]!=0); + if (!beam_asym) vInit(beam_center); + m_host = beam_pars[4] + 0*I; //complex number in the future + TestPositive(creal(m_host),"refractive index of the host medium"); + beta_eps = sqrt(1-pow(e_energy_rest/(e_energy+e_energy_rest),2))*m_host; + gamma_eps_inv = csqrt(1-beta_eps*beta_eps); + e_w_v = WaveNum/(beta_eps*scale_z); + e_w_gv = e_w_v*gamma_eps_inv; + e_v = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); + e_pref = 2*q_electron*e_w_gv/(m_host*m_host*e_v); + if (IFROOT) sprintf(beam_descr,"electron with energy %g keV in host medium with m_host=%g moving through ("GFORM3V")",e_energy,creal(m_host),COMP3V(beam_center_0)); + return; case B_READ: // the safest is to assume cancellation of all symmetries symX=symY=symZ=symR=false; @@ -197,22 +231,6 @@ void InitBeam(void) } // we do not define beam_asym here, because beam_center is not defined anyway return; - case B_ELECTRON: - if (surface) PrintError("Currently, electron incident beam is not supported for '-surf'"); - // initialize parameters - el_energy=beam_pars[0]; - TestPositive(el_energy,"Electron energy"); - vCopy(beam_pars+1,beam_center_0); - beam_asym=(beam_center_0[0]!=0 || beam_center_0[1]!=0 || beam_center_0[2]!=0); - if (beam_asym) { // if necessary break the symmetry of the problem - if (beam_center_0[0]!=0) symX=symR=false; - if (beam_center_0[1]!=0) symY=symR=false; - if (beam_center_0[2]!=0) symZ=false; - } - else vInit(beam_center); - strcat(beam_descr, "Electron beam\n"); - scale_x = 1e-9; // nm/m - return; } LogError(ONE_POS,"Unknown type of incident beam (%d)",(int)beamtype); /* TO ADD NEW BEAM @@ -248,15 +266,15 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light size_t i,j; doublecomplex psi0,Q,Q2; doublecomplex v1[3],v2[3],v3[3],gt[6]; - double ro2,ro4,ro; - double x,y,z,x2_s,xy_s; - double td1, td2, td3, td4, td5, td6, td7; - doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp,eps_ambient; + double vr1[3],vr2[3],vr3[3]; + double ro,ro2,ro4; + double x,y,z,x2_s,xy_s,temp; + doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp,e_wb_gv; const double *ex; // coordinate axis of the beam reference frame - double ey[3],tv1[3],tv2[3],tv3[3]; + double ey[3]; double r1[3]; const char *fname; - eps_ambient = 1.0; // hard-coded vacuum ambient permittivity (permeability?) + /* TO ADD NEW BEAM * Add here all intermediate variables, which are used only inside this function. You may as well use 't1'-'t8' * variables defined above. @@ -402,7 +420,6 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light LinComb(DipoleCoord+j,beam_center,1,-1,r1); x=DotProd(r1,ex)*scale_x; y=DotProd(r1,ey)*scale_x; - if (i<10) printf("scale x = %.60f \n\t x = %.60f\n", scale_x, x); z=DotProd(r1,prop)*scale_z; ro2=x*x+y*y; Q=1/(2*z-I); @@ -459,55 +476,55 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light } } return; - case B_READ: - if (which==INCPOL_Y) fname=beam_fnameY; - else fname=beam_fnameX; // which==INCPOL_X - ReadField(fname,b); - return; - case B_ELECTRON: - td1 = (el_energy * keV * i_c0 * i_c0 * i_electron_mass) + 1; - td1 *= td1; - td2 = 1.0 - 1.0/td1; - td1 = c0 * cSqrtCut(td2); // electron velocity in m/s - td2 = sqrt(1 - td1*td1*i_c0*i_c0*eps_ambient); - td2 = 1.0 / td2; /* gamma, Lorentz contraction factor !! actually need velocity of light - * in material, i.e epsilon/c_0^2 instead of ic_0^2 - */ - td3 = c0 * WaveNum * 1e6; // omega - td4 = INV_PI*0.5*i_epsilon_0*electron_charge * td3 / (td1*td1 * td2*eps_ambient); // prefactor for E(r, omega) + case B_ELECTRON: + for (i=0;i 'close' #define G_BOUND_MEDIAN 1 // k*R < GB_MEDIAN => 'median' -// Constants for modified Bessel function calculations (probably not high enough precission though!!! ) -// For Bessel function I0: -#define BESI0_P1 1.0 -#define BESI0_P2 3.5156229 -#define BESI0_P3 3.0899424 -#define BESI0_P4 1.2067492 -#define BESI0_P5 0.2659732 -#define BESI0_P6 0.0360768 -#define BESI0_P7 0.0045813 - -#define BESI0_Q1 0.39894228 -#define BESI0_Q2 0.01328592 -#define BESI0_Q3 0.00225319 -#define BESI0_Q4 -0.00157565 -#define BESI0_Q5 0.00916281 -#define BESI0_Q6 -0.02057706 -#define BESI0_Q7 0.02635537 -#define BESI0_Q8 -0.01647633 -#define BESI0_Q9 0.00392377 - -// For Bessel function I1: -#define BESI1_P1 0.5 -#define BESI1_P2 0.87890594 -#define BESI1_P3 0.51498869 -#define BESI1_P4 0.15084934 -#define BESI1_P5 0.02658733 -#define BESI1_P6 0.00301532 -#define BESI1_P7 0.00032411 - -#define BESI1_Q1 0.39894228 -#define BESI1_Q2 -0.03988024 -#define BESI1_Q3 -0.00362018 -#define BESI1_Q4 0.00163801 -#define BESI1_Q5 -0.01031555 -#define BESI1_Q6 0.02282967 -#define BESI1_Q7 -0.02895312 -#define BESI1_Q8 0.01787654 -#define BESI1_Q9 -0.00420059 - -// For Bessel function K0: -#define BESK0_P1 -0.57721566 -#define BESK0_P2 0.42278420 -#define BESK0_P3 0.23069756 -#define BESK0_P4 0.03488590 -#define BESK0_P5 0.00262698 -#define BESK0_P6 0.00010750 -#define BESK0_P7 0.0000074 -//might need another 0 in front! ^^ -#define BESK0_Q1 1.25331414 -#define BESK0_Q2 -0.07832358 -#define BESK0_Q3 0.02189568 -#define BESK0_Q4 -0.01062446 -#define BESK0_Q5 0.00587872 -#define BESK0_Q6 -0.00251540 -#define BESK0_Q7 0.00053208 - -// For Bessel function K1: -#define BESK1_P1 1.0 -#define BESK1_P2 0.15443144 -#define BESK1_P3 -0.67278579 -#define BESK1_P4 -0.18156897 -#define BESK1_P5 -0.01919402 -#define BESK1_P6 -0.00110404 -#define BESK1_P7 -0.00004686 - -#define BESK1_Q1 1.25331414 -#define BESK1_Q2 0.23498619 -#define BESK1_Q3 -0.03655620 -#define BESK1_Q4 0.01504268 -#define BESK1_Q5 -0.00780353 -#define BESK1_Q6 0.00325614 -#define BESK1_Q7 -0.00068245 - -// Physical constants: -// from http://www1.bipm.org/en/si/si_brochure/chapter4/table7.html - -#define keV 1.60217653e-16 // kJ -#define c0 299792458 // m/s (exact) -#define i_c0 3.335640951981520495755767144749185e-9 // s/m -#define hbar 1.05457168e-34 // J s -#define i_hbar 9.48252238230708499036287462018439e33// 1/(J s) -#define hbar_eV 6.582119e-16 // eV s -#define i_hbar_eV 1.519267514356120682222856796461111e15 // 1/(eV s) -#define electron_mass 9.1093826e-31 // kg -#define i_electron_mass 1.0977692e30 // 1/kg -#define electron_charge 1.60217653e-19 // C -#define epsilon_0 8.85418781762038985053656303171075e-12 // F/m -#define i_epsilon_0 1.129409066758147138350823392936757e11 // m/F - enum iter { // iterative methods IT_BCGS2, // Enhanced Bi-Conjugate Gradient Stabilized (2) IT_BICG_CS, // Bi-Conjugate Gradient for Complex-Symmetric matrices @@ -376,7 +287,7 @@ enum beam { // beam types B_BARTON5, // 5th order description of the Gaussian beam B_DAVIS3, // 3rd order description of the Gaussian beam B_DIPOLE, // field of a point dipole - B_ELECTRON,// a single electron + B_ELECTRON,// field of a moving electron B_LMINUS, // 1st order description of the Gaussian beam B_PLANE, // infinite plane wave B_READ // read from file @@ -443,7 +354,6 @@ enum init_field { // how to calculate initial field to be used in the iterative #define F_DIPPOL "DipPol" #define F_BEAM "IncBeam" #define F_GRANS "granules" -#define F_EELS "EELSProb" // suffixes #define F_XSUF "-X" #define F_YSUF "-Y" diff --git a/src/crosssec.c b/src/crosssec.c index 60355f93..18b97593 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -810,22 +810,19 @@ void CalcField(doublecomplex ebuff[static restrict 3], // where to write calcula //====================================================================================================================== double EELSProb() -// Calculate EELS probability -{ - double sum; - size_t i; - - sum=0; - - for (i=0;i (cm)^3 + + return sum; } //====================================================================================================================== diff --git a/src/fort/bessel.f90 b/src/fort/bessel.f90 new file mode 100644 index 00000000..6609b381 --- /dev/null +++ b/src/fort/bessel.f90 @@ -0,0 +1,304 @@ +subroutine bjndd ( n, x, bj, dj, fj ) + +!*****************************************************************************80 +! +!! BJNDD computes Bessel functions Jn(x) and first and second derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 11 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) BJ(N+1), DJ(N+1), FJ(N+1), the values of +! Jn(x), Jn'(x) and Jn''(x) in the last entries. +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) bj(n+1) + real ( kind = 8 ) bs + real ( kind = 8 ) dj(n+1) + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) fj(n+1) + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) mt + integer ( kind = 4 ) nt + real ( kind = 8 ) x + + do nt = 1, 900 + mt = int ( 0.5D+00 * log10 ( 6.28D+00 * nt ) & + - nt * log10 ( 1.36D+00 * abs ( x ) / nt ) ) + if ( 20 < mt ) then + exit + end if + end do + + m = nt + bs = 0.0D+00 + f0 = 0.0D+00 + f1 = 1.0D-35 + do k = m, 0, -1 + f = 2.0D+00 * ( k + 1.0D+00 ) * f1 / x - f0 + if ( k <= n ) then + bj(k+1) = f + end if + if ( k == 2 * int ( k / 2 ) ) then + bs = bs + 2.0D+00 * f + end if + f0 = f1 + f1 = f + end do + + do k = 0, n + bj(k+1) = bj(k+1) / ( bs - f ) + end do + + dj(1) = -bj(2) + fj(1) = -1.0D+00 * bj(1) - dj(1) / x + do k = 1, n + dj(k+1) = bj(k) - k * bj(k+1) / x + fj(k+1) = ( k * k / ( x * x ) - 1.0D+00 ) * bj(k+1) - dj(k+1) / x + end do + + return +end +subroutine cik01 ( z, cbi0, cdi0, cbi1, cdi1, cbk0, cdk0, cbk1, cdk1 ) + +!*****************************************************************************80 +! +!! CIK01: modified Bessel I0(z), I1(z), K0(z) and K1(z) for complex argument. +! +! Discussion: +! +! This procedure computes the modified Bessel functions I0(z), I1(z), +! K0(z), K1(z), and their derivatives for a complex argument. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 31 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, complex ( kind = 8 ) Z, the argument. +! +! Output, complex ( kind = 8 ) CBI0, CDI0, CBI1, CDI1, CBK0, CDK0, CBK1, +! CDK1, the values of I0(z), I0'(z), I1(z), I1'(z), K0(z), K0'(z), K1(z), +! and K1'(z). +! + implicit none + + real ( kind = 8 ), save, dimension ( 12 ) :: a = (/ & + 0.125D+00, 7.03125D-02,& + 7.32421875D-02, 1.1215209960938D-01,& + 2.2710800170898D-01, 5.7250142097473D-01,& + 1.7277275025845D+00, 6.0740420012735D+00,& + 2.4380529699556D+01, 1.1001714026925D+02,& + 5.5133589612202D+02, 3.0380905109224D+03 /) + real ( kind = 8 ) a0 + real ( kind = 8 ), save, dimension ( 10 ) :: a1 = (/ & + 0.125D+00, 0.2109375D+00, & + 1.0986328125D+00, 1.1775970458984D+01, & + 2.1461706161499D+002, 5.9511522710323D+03, & + 2.3347645606175D+05, 1.2312234987631D+07, & + 8.401390346421D+08, 7.2031420482627D+10 /) + real ( kind = 8 ), save, dimension ( 12 ) :: b = (/ & + -0.375D+00, -1.171875D-01, & + -1.025390625D-01, -1.4419555664063D-01, & + -2.7757644653320D-01, -6.7659258842468D-01, & + -1.9935317337513D+00, -6.8839142681099D+00, & + -2.7248827311269D+01, -1.2159789187654D+02, & + -6.0384407670507D+02, -3.3022722944809D+03 /) + complex ( kind = 8 ) ca + complex ( kind = 8 ) cb + complex ( kind = 8 ) cbi0 + complex ( kind = 8 ) cbi1 + complex ( kind = 8 ) cbk0 + complex ( kind = 8 ) cbk1 + complex ( kind = 8 ) cdi0 + complex ( kind = 8 ) cdi1 + complex ( kind = 8 ) cdk0 + complex ( kind = 8 ) cdk1 + complex ( kind = 8 ) ci + complex ( kind = 8 ) cr + complex ( kind = 8 ) cs + complex ( kind = 8 ) ct + complex ( kind = 8 ) cw + integer ( kind = 4 ) k + integer ( kind = 4 ) k0 + real ( kind = 8 ) pi + real ( kind = 8 ) w0 + complex ( kind = 8 ) z + complex ( kind = 8 ) z1 + complex ( kind = 8 ) z2 + complex ( kind = 8 ) zr + complex ( kind = 8 ) zr2 + + pi = 3.141592653589793D+00 + ci = cmplx ( 0.0D+00, 1.0D+00, kind = 8 ) + a0 = abs ( z ) + z2 = z * z + z1 = z + + if ( a0 == 0.0D+00 ) then + cbi0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cbi1 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdi0 = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + cdi1 = cmplx ( 0.5D+00, 0.0D+00, kind = 8 ) + cbk0 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cbk1 = cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdk0 = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + cdk1 = - cmplx ( 1.0D+30, 0.0D+00, kind = 8 ) + return + end if + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + z1 = -z + end if + + if ( a0 <= 18.0D+00 ) then + + cbi0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + cr = 0.25D+00 * cr * z2 / ( k * k ) + cbi0 = cbi0 + cr + if ( abs ( cr / cbi0 ) < 1.0D-15 ) then + exit + end if + end do + + cbi1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + cr = 0.25D+00 * cr * z2 / ( k * ( k + 1 ) ) + cbi1 = cbi1 + cr + if ( abs ( cr / cbi1 ) < 1.0D-15 ) then + exit + end if + end do + + cbi1 = 0.5D+00 * z1 * cbi1 + + else + + if ( a0 < 35.0D+00 ) then + k0 = 12 + else if ( a0 < 50.0D+00 ) then + k0 = 9 + else + k0 = 7 + end if + + ca = exp ( z1 ) / sqrt ( 2.0D+00 * pi * z1 ) + cbi0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + zr = 1.0D+00 / z1 + do k = 1, k0 + cbi0 = cbi0 + a(k) * zr ** k + end do + cbi0 = ca * cbi0 + cbi1 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, k0 + cbi1 = cbi1 + b(k) * zr ** k + end do + cbi1 = ca * cbi1 + + end if + + if ( a0 <= 9.0D+00 ) then + + cs = cmplx ( 0.0D+00, 0.0D+00, kind = 8 ) + ct = - log ( 0.5D+00 * z1 ) - 0.5772156649015329D+00 + w0 = 0.0D+00 + cr = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 50 + w0 = w0 + 1.0D+00 / k + cr = 0.25D+00 * cr / ( k * k ) * z2 + cs = cs + cr * ( w0 + ct ) + if ( abs ( ( cs - cw ) / cs ) < 1.0D-15 ) then + exit + end if + cw = cs + end do + + cbk0 = ct + cs + + else + + cb = 0.5D+00 / z1 + zr2 = 1.0D+00 / z2 + cbk0 = cmplx ( 1.0D+00, 0.0D+00, kind = 8 ) + do k = 1, 10 + cbk0 = cbk0 + a1(k) * zr2 ** k + end do + cbk0 = cb * cbk0 / cbi0 + + end if + + cbk1 = ( 1.0D+00 / z1 - cbi1 * cbk0 ) / cbi0 + + if ( real ( z, kind = 8 ) < 0.0D+00 ) then + + if ( imag ( z ) < 0.0D+00 ) then + cbk0 = cbk0 + ci * pi * cbi0 + cbk1 = - cbk1 + ci * pi * cbi1 + else + cbk0 = cbk0 - ci * pi * cbi0 + cbk1 = - cbk1 - ci * pi * cbi1 + end if + + cbi1 = - cbi1 + + end if + + cdi0 = cbi1 + cdi1 = cbi0 - 1.0D+00 / z * cbi1 + cdk0 = - cbk1 + cdk1 = - cbk0 - 1.0D+00 / z * cbk1 + + return +end diff --git a/src/param.c b/src/param.c index af603b9e..42d2cc09 100644 --- a/src/param.c +++ b/src/param.c @@ -106,10 +106,10 @@ bool store_scat_grid; // Store the scattered field for grid of angles bool calc_Cext; // Calculate the extinction cross-section - always do bool calc_Cabs; // Calculate the absorption cross-section - always do bool calc_Csca; // Calculate the scattering cross-section by integration +bool calc_Peels; // Calculate the EELS probability bool calc_vec; // Calculate the unnormalized asymmetry-parameter bool calc_asym; // Calculate the asymmetry-parameter bool calc_mat_force; // Calculate the scattering force by matrix-evaluation -bool calc_EELS; // Calculate electron energy loss probability bool store_force; // Write radiation pressure per dipole to file bool store_ampl; // Write amplitude matrix to file int phi_int_type; // type of phi integration (each bit determines whether to calculate with different multipliers) @@ -229,9 +229,10 @@ static const struct subopt_struct beam_opt[]={ {"dipole"," ","Field of a unit point dipole placed at x, y, z coordinates (in laboratory reference " "frame). All arguments are in um. Orientation of the dipole is determined by -prop command line option." "Implies '-scat_matr none'. If '-surf' is used, dipole position should be above the surface.",3,B_DIPOLE}, - {"electron"," ","Field of an electron of specified energy, passing x, y, z coordinates " - "(in laboratory reference frame). Energy is in keV, while corrdinates are in um. Orientation of the " - "trajectory is determined by -prop command line option. Implies '-scat_matr none'", 4, B_ELECTRON}, + {"electron"," ","Field of an electron with energy moving along z-axis through " + "point (,,) (in laboratory reference frame) in the host medium with real refractive index " + ". Energy argument is in keV, all coordinate arguments are in nm. Propagation direction of " + "the beam is determined by -prop command line option.",5,B_ELECTRON}, {"lminus"," [ ]","Simplest approximation of the Gaussian beam. The beam width is obligatory and " "x, y, z coordinates of the center of the beam (in laboratory reference frame) are optional (zero, by" " default). All arguments are in um.",UNDEF,B_LMINUS}, @@ -1911,10 +1912,10 @@ void InitVariables(void) calc_Cext=true; calc_Cabs=true; calc_Csca=false; + calc_Peels=false; calc_vec=false; calc_asym=false; calc_mat_force=false; - calc_EELS=false; store_force=false; store_mueller=true; store_ampl=false; @@ -2014,13 +2015,8 @@ void VariablesInterconnect(void) prop_0[0]=prop_0[1]=0; prop_0[2]=1; } + if (beamtype == B_ELECTRON) calc_Peels = true; // parameter interconnections - /* very unlikely that calc_Cabs will ever be false, but strictly speaking dCabs should be calculated before Cext, - * when SQ_FINDIP is used - */ - if (beamtype == B_ELECTRON) { - calc_EELS = true; - } if (IntRelation==G_SO) { reduced_FFT=false; // this limitation is due to assumption of reciprocity in DecayCross() diff --git a/src/vars.c b/src/vars.c index 32aca6bc..a9374cc2 100644 --- a/src/vars.c +++ b/src/vars.c @@ -90,6 +90,7 @@ int maxiter; // maximum number of iterations doublecomplex *xvec; // total electric field on the dipoles doublecomplex *pvec; // polarization of dipoles, also an auxiliary vector in iterative solvers doublecomplex * restrict Einc; // incident field on dipoles +doublecomplex * restrict E1; // modified incident field for use in EELS // scattering at different angles int nTheta; // number of angles in scattering profile diff --git a/src/vars.h b/src/vars.h index e7d385b2..cb7a1142 100644 --- a/src/vars.h +++ b/src/vars.h @@ -48,6 +48,7 @@ extern bool symX,symY,symZ,symR; extern bool prognosis,yzplane,scat_plane,store_mueller,all_dir,scat_grid,phi_integr,sh_granul,reduced_FFT,orient_avg, load_chpoint,beam_asym,anisotropy,save_memory,ipr_required,rectDip; extern double propAlongZ; +extern bool calc_Peels; // 3D vectors extern double prop_0[3],prop[3],incPolX[3],incPolY[3],beam_center[3],box_origin_unif[3]; @@ -67,7 +68,7 @@ extern unsigned char * restrict material; // iterative solver extern enum iter IterMethod; extern int maxiter; -extern doublecomplex *xvec,*pvec,* restrict Einc; +extern doublecomplex *xvec,*pvec,* restrict Einc,* restrict E1; // scattering at different angles extern int nTheta; From 613e3adeeba1f27e6058355a5acae28b639d7faf Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sat, 4 Jul 2020 14:20:00 +0700 Subject: [PATCH 37/80] Added cathodoluminescence --- src/CalculateE.c | 32 ++++++++++++++++++------- src/GenerateB.c | 61 +++++++++++++++++++++++++++++++----------------- src/calculator.c | 4 ++-- src/cmplx.h | 2 +- src/const.h | 1 + src/crosssec.c | 50 +++++++++++++++------------------------ src/crosssec.h | 3 +-- src/param.c | 3 --- src/vars.h | 1 - 9 files changed, 86 insertions(+), 71 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index dc936afd..8245baa5 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -702,7 +702,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) { // Scattering force, extinction force and radiation pressure per dipole double * restrict Frp; - double Cext,Cabs,Csca,Cdec, // Cross sections + double Cext,Cabs,Csca,Cenh, // Cross sections Peels, // EELS probability dummy[3], // asymmetry parameter*Csca Finc_tot[3],Fsca_tot[3],Frp_tot[3], // total extinction and scattering forces, and their sum (radiation pressure) @@ -715,7 +715,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) const char *f_suf; // redundant initialization to remove warnings - Cext=Cabs=Csca=Cdec=0; + Cext=Cabs=Csca=Cenh=0; CCfile=NULL; D("Calculation of cross sections started"); @@ -734,7 +734,6 @@ static void CalcIntegralScatQuantities(const enum incpol which) */ if (calc_Cabs) Cabs = AbsCross(); if (calc_Cext) Cext = ExtCross(incPol); - if (calc_Peels) Peels = EELSProb(); D("Cext and Cabs calculated"); if (orient_avg) { if (IFROOT) { @@ -753,17 +752,17 @@ static void CalcIntegralScatQuantities(const enum incpol which) } } else { // not orient_avg - if (beamtype==B_DIPOLE) Cdec=DecayCross(); // this is here to be run by all processors + if (beamtype==B_DIPOLE) Cenh=EnhCross(); // this is here to be run by all processors + if (beamtype==B_ELECTRON) Cenh=EnhCross(); if (IFROOT) { SnprintfErr(ONE_POS,fname_cs,MAX_FNAME,"%s/"F_CS"%s",directory,f_suf); CCfile=FOpenErr(fname_cs,"w",ONE_POS); if (calc_Cext) PrintBoth(CCfile,"Cext\t= "GFORM"\nQext\t= "GFORM"\n",Cext,Cext*inv_G); if (calc_Cabs) PrintBoth(CCfile,"Cabs\t= "GFORM"\nQabs\t= "GFORM"\n",Cabs,Cabs*inv_G); - if (calc_Peels) PrintBoth(CCfile,"Peels\t= "GFORM"\nPeff\t= "GFORM"\n",Peels,Peels*inv_G); if (beamtype==B_DIPOLE) { double self=1; if (surface) self+=C0dipole_refl/C0dipole; - double tot=self+Cdec/C0dipole; + double tot=self+Cenh/C0dipole; fprintf(CCfile,"\nDecay-rate enhancement\n\n"); printf("\nDecay-rate enhancement:\n"); PrintBoth(CCfile,"Total\t= "GFORM"\n",tot); @@ -776,10 +775,25 @@ static void CalcIntegralScatQuantities(const enum incpol which) } if (surface) PrintBoth(CCfile,"Surface\t= "GFORM"\n",self); } + if (beamtype==B_ELECTRON) { + double Peels, Pcl, Psca; + double hbar = 1.054571817e-27; + double hbar_ev = 6.582119569e-16; + PrintBoth(CCfile,"Cenh\t= "GFORM"\n",Cenh); + fprintf(CCfile,"\nEELS and cathodoluminescence\n\n"); + printf("\nEELS and cathodoluminescence:\n"); + Peels = Cenh/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); + Peels *= 1e-21; //(nm)^3 -> (cm)^3 + PrintBoth(CCfile,"Peels\t= "GFORM"\n",Peels); + Pcl = (Cenh - Cabs)/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); + Pcl *= 1e-21; //(nm)^3 -> (cm)^3 + PrintBoth(CCfile,"Crad\t= "GFORM"\nPcl\t= "GFORM"\n",(Cenh - Cabs),Pcl); + + } if (all_dir) fprintf(CCfile,"\nIntegration\n\n"); if (calc_Csca) { - Csca=ScaCross(f_suf); - PrintBoth(CCfile,"Csca\t= "GFORM"\nQsca\t= "GFORM"\n",Csca,Csca*inv_G); + //Csca=ScaCross(f_suf); + //PrintBoth(CCfile,"Csca\t= "GFORM"\nQsca\t= "GFORM"\n",Csca,Csca*inv_G); } if (calc_vec) { AsymParm_x(dummy,f_suf); @@ -874,7 +888,7 @@ int CalculateE(const enum incpol which,const enum Eftype type) // Calculate the scattered field on the given grid of angles if (scat_grid) CalcScatGrid(which); // Calculate integral scattering quantities (cross sections, asymmetry parameter, electric forces) - if (calc_Cext || calc_Cabs || calc_Csca || calc_Peels || calc_asym || calc_mat_force) CalcIntegralScatQuantities(which); + if (calc_Cext || calc_Cabs || calc_Csca || calc_asym || calc_mat_force) CalcIntegralScatQuantities(which); // saves internal fields and/or dipole polarizations to text file if (store_int_field) StoreIntFields(which); if (store_dip_pol) StoreFields(which,pvec,NULL,F_DIPPOL,F_DIPPOL_TMP,"P","Dipole polarizations"); diff --git a/src/GenerateB.c b/src/GenerateB.c index f553ab82..e67b33ee 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -74,7 +74,7 @@ static doublecomplex ktVec[3]; // k_tran/k0 static double p0; // amplitude of the incident dipole moment static doublecomplex gamma_eps_inv;// 1/gamma_eps static doublecomplex e_pref; // prefactor of the field of the electron -static doublecomplex e_w_v; // prefactor in an argument of a phase exponent in the incident field of the electron +static double e_w_v; // prefactor in an argument of a phase exponent in the incident field of the electron static doublecomplex e_w_gv; // prefactor in an argument of the Bessel_K in the incident field of the electron /* TO ADD NEW BEAM * Add here all internal variables (beam parameters), which you initialize in InitBeam() and use in GenerateB() @@ -90,7 +90,7 @@ void InitBeam(void) double w0; // beam width //CASE: B_ELECTRON static double e_energy; // kinetic energy of the electron - static doublecomplex m_host; // refractive index of the host medium + static double m_host; // refractive index of the host medium static doublecomplex beta_eps;// v*m_host/c static double e_v; // speed of the electron const double q_electron = -4.803204673e-10; //electric charge of an electron, esu @@ -211,16 +211,18 @@ void InitBeam(void) beam_center_0[1] = beam_pars[2]; beam_center_0[2] = beam_pars[3]; beam_asym=(beam_center_0[0]!=0 || beam_center_0[1]!=0 || beam_center_0[2]!=0); + //symX=symY=symZ=symR=false; if (!beam_asym) vInit(beam_center); - m_host = beam_pars[4] + 0*I; //complex number in the future - TestPositive(creal(m_host),"refractive index of the host medium"); - beta_eps = sqrt(1-pow(e_energy_rest/(e_energy+e_energy_rest),2))*m_host; + m_host = beam_pars[4]; //complex number in the future + TestPositive(m_host,"refractive index of the host medium"); + e_v = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); + beta_eps = e_v*m_host/c_light; gamma_eps_inv = csqrt(1-beta_eps*beta_eps); e_w_v = WaveNum/(beta_eps*scale_z); e_w_gv = e_w_v*gamma_eps_inv; - e_v = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); e_pref = 2*q_electron*e_w_gv/(m_host*m_host*e_v); - if (IFROOT) beam_descr=dyn_sprintf("electron with energy %g keV in host medium with m_host=%g moving through ("GFORM3V")",e_energy,creal(m_host),COMP3V(beam_center_0)); + //printf("e_pref = "CFORM"\n",REIM(e_pref)); + if (IFROOT) beam_descr=dyn_sprintf("electron with energy %g keV in host medium with m_host=%g moving through "GFORM3V"",e_energy,creal(m_host),COMP3V(beam_center_0)); return; case B_READ: // the safest is to assume cancellation of all symmetries @@ -266,8 +268,8 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light { size_t i,j; doublecomplex psi0,Q,Q2; - doublecomplex v1[3],v2[3],v3[3],gt[6]; - double vr1[3],vr2[3],vr3[3]; + doublecomplex v1[3],v2[3],v3[3],v4[3],gt[6]; + double vr1[3],vr2[3],vr3[3],vr4[3]; double ro,ro2,ro4; double x,y,z,x2_s,xy_s,temp; doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp,e_wb_gv; @@ -478,36 +480,51 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light } return; case B_ELECTRON: - for (i=0;i (cm)^3 - - return sum; -} - -//====================================================================================================================== - double ExtCross(const double * restrict incPol) // Calculate the Extinction cross-section { @@ -937,24 +919,30 @@ double AbsCross(void) //====================================================================================================================== -double DecayCross(void) +double EnhCross(void) // computes total cross section for the dipole incident field; similar to Cext // 4pi*k*Im[p0(*).Escat(r0)] { - double sum; + double sum = 0, c = 0, ty, tt; size_t i; - /* This is a correct expression only _if_ exciting p0 is real, then - * (using G(r1,r2) = G(r2,r1)^T, valid also for surface) - * p0(*).Escat_i(r0) = p0(*).G_0i.p_i = p_i.G_i0.p0(*) = p_i.G_i0.p0 = p_i.Einc_i - * => Im(p0(*).Escat(r0)) = sum{Im(P.E_inc)} - * - * For complex p0 an efficient calculation strategy (not to waste evaluations of interaction) is to compute an array - * of G_i0.p0(*) together with Einc and use it here afterwards. - */ - sum=0; - for (i=0;i Im(p0(*).Escat(r0)) = sum{Im(P.E_inc)} + * + * For complex p0 an efficient calculation strategy (not to waste evaluations of interaction) is to compute an array + * of G_i0.p0(*) together with Einc and use it here afterwards. + */ + for (i=0;i Date: Mon, 20 Jul 2020 21:46:30 +0700 Subject: [PATCH 38/80] golden master --- src/CalculateE.c | 17 +++++++++-------- src/GenerateB.c | 45 ++++++++++++++++----------------------------- 2 files changed, 25 insertions(+), 37 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index 8245baa5..d0488f8b 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -752,8 +752,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) } } else { // not orient_avg - if (beamtype==B_DIPOLE) Cenh=EnhCross(); // this is here to be run by all processors - if (beamtype==B_ELECTRON) Cenh=EnhCross(); + if (beamtype==B_DIPOLE || beamtype==B_ELECTRON) Cenh=EnhCross(); // this is here to be run by all processors if (IFROOT) { SnprintfErr(ONE_POS,fname_cs,MAX_FNAME,"%s/"F_CS"%s",directory,f_suf); CCfile=FOpenErr(fname_cs,"w",ONE_POS); @@ -776,24 +775,26 @@ static void CalcIntegralScatQuantities(const enum incpol which) if (surface) PrintBoth(CCfile,"Surface\t= "GFORM"\n",self); } if (beamtype==B_ELECTRON) { - double Peels, Pcl, Psca; + double Peels, Pcl, Crad; double hbar = 1.054571817e-27; double hbar_ev = 6.582119569e-16; + Crad = Cenh - Cabs; PrintBoth(CCfile,"Cenh\t= "GFORM"\n",Cenh); + PrintBoth(CCfile,"Crad\t= "GFORM"\n",Crad); fprintf(CCfile,"\nEELS and cathodoluminescence\n\n"); printf("\nEELS and cathodoluminescence:\n"); Peels = Cenh/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); Peels *= 1e-21; //(nm)^3 -> (cm)^3 - PrintBoth(CCfile,"Peels\t= "GFORM"\n",Peels); - Pcl = (Cenh - Cabs)/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); + Pcl = Crad/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); Pcl *= 1e-21; //(nm)^3 -> (cm)^3 - PrintBoth(CCfile,"Crad\t= "GFORM"\nPcl\t= "GFORM"\n",(Cenh - Cabs),Pcl); + PrintBoth(CCfile,"Peels\t= "GFORM"\n",Peels); + PrintBoth(CCfile,"Pcl\t= "GFORM"\n",Pcl); } if (all_dir) fprintf(CCfile,"\nIntegration\n\n"); if (calc_Csca) { - //Csca=ScaCross(f_suf); - //PrintBoth(CCfile,"Csca\t= "GFORM"\nQsca\t= "GFORM"\n",Csca,Csca*inv_G); + Csca=ScaCross(f_suf); + PrintBoth(CCfile,"Csca\t= "GFORM"\nQsca\t= "GFORM"\n",Csca,Csca*inv_G); } if (calc_vec) { AsymParm_x(dummy,f_suf); diff --git a/src/GenerateB.c b/src/GenerateB.c index e67b33ee..103482ae 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -91,7 +91,7 @@ void InitBeam(void) //CASE: B_ELECTRON static double e_energy; // kinetic energy of the electron static double m_host; // refractive index of the host medium - static doublecomplex beta_eps;// v*m_host/c + static double beta_eps;// v*m_host/c static double e_v; // speed of the electron const double q_electron = -4.803204673e-10; //electric charge of an electron, esu const double c_light = 29979245800; //speed of light in vacuum, cm/s @@ -218,6 +218,7 @@ void InitBeam(void) e_v = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); beta_eps = e_v*m_host/c_light; gamma_eps_inv = csqrt(1-beta_eps*beta_eps); + //double WaveNum1 = WaveNum / 1.5; e_w_v = WaveNum/(beta_eps*scale_z); e_w_gv = e_w_v*gamma_eps_inv; e_pref = 2*q_electron*e_w_gv/(m_host*m_host*e_v); @@ -268,14 +269,13 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light { size_t i,j; doublecomplex psi0,Q,Q2; - doublecomplex v1[3],v2[3],v3[3],v4[3],gt[6]; - double vr1[3],vr2[3],vr3[3],vr4[3]; + doublecomplex v1[3],v2[3],v3[3],gt[6]; double ro,ro2,ro4; double x,y,z,x2_s,xy_s,temp; doublecomplex t1,t2,t3,t4,t5,t6,t7,t8,ctemp,e_wb_gv; const double *ex; // coordinate axis of the beam reference frame double ey[3]; - double r1[3]; + double r1[3],r1par[3],r1per[3]; const char *fname; /* TO ADD NEW BEAM @@ -486,45 +486,32 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light LinComb(DipoleCoord+j,beam_center,1,-1,r1); temp = DotProd(r1,prop); - vMultScal(temp,prop,vr2); //vr2 is r1_parallel - vSubtr(r1,vr2,vr1); //vr1 is r1_perpendicular - ro = vNorm(vr1)*scale_z; + vMultScal(temp,prop,r1par); + vSubtr(r1,r1par,r1per); + ro = vNorm(r1per)*scale_z; z = temp*scale_z; - if(ro != 0) vNormalize(vr1); - if(ro == 0) LogError(ONE_POS,"electron hit a dipole, this is currently not supported, ro = "EFORM, ro); - - /* - x=DotProd(r1,incPolX)*scale_z; //cm - y=DotProd(r1,incPolY)*scale_z; //cm - z=DotProd(r1,prop)*scale_z; //cm - ro=sqrt(x*x+y*y); //cm - vr3[0] = (x/ro); //ex - vr3[1] = (y/ro); //ey - vr3[2] = 0; //ez - vSubtr(vr1,vr3,vr4); - printf("old = "EFORM3V"\n",COMP3V(vr3)); - printf("new = "EFORM3V"\n",COMP3V(vr1)); - printf("dif = "EFORM3V"\n",COMP3V(vr4)); - printf("\n"); - */ + if(ro != 0) vNormalize(r1per); + else LogError(ONE_POS,"electron hit a dipole, this is currently not supported, ro = "EFORM, ro); e_wb_gv = e_w_gv*ro; cik01_(&e_wb_gv, &t1, &t1, &t1, &t1, &t7, &t1, &t8, &t1); + fprintf(logfile,"e_wb_gv\t=\t"CFORM"\n",REIM(e_wb_gv)); + fprintf(logfile,"besselK0re\t=\t"EFORM"\n",creal(t7)); + fprintf(logfile,"besselK0im\t=\t"EFORM"\n",cimag(t7)); + fprintf(logfile,"besselK1re\t=\t"EFORM"\n",creal(t8)); + fprintf(logfile,"besselK1im\t=\t"EFORM"\n",cimag(t8)); t4 = imExp(e_w_v*z); - cvMultScal_RVec(t4*t8,vr1,v1); + cvMultScal_RVec(t4*t8,r1per,v1); cvMultScal_RVec((-I)*gamma_eps_inv*t4*t7,prop,v2); cvAdd(v1,v2,v3); - cvSubtr(v3,v4,v1); - //printf("Einc_dif = "CFORM3V"\n",COMP3V(v1)); cvMultScal_cmplx(e_pref,v3,b+j); //E_inc t4 = conj(t4); - cvMultScal_RVec(-t4*t8,vr1,v1); + cvMultScal_RVec(-t4*t8,r1per,v1); cvMultScal_RVec((-I)*gamma_eps_inv*t4*t7,prop,v2); cvAdd(v1,v2,v3); cvMultScal_cmplx(e_pref,v3,E1+j); //E_1 - } return; case B_READ: From 84749d8a8978e849c1e6a4d2022c71f1c72f1737 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sat, 15 Aug 2020 12:57:44 +0700 Subject: [PATCH 39/80] minor tweaks --- src/CalculateE.c | 10 +++++----- src/GenerateB.c | 18 ++++++++++++------ 2 files changed, 17 insertions(+), 11 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index d0488f8b..1d82e192 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -779,16 +779,16 @@ static void CalcIntegralScatQuantities(const enum incpol which) double hbar = 1.054571817e-27; double hbar_ev = 6.582119569e-16; Crad = Cenh - Cabs; - PrintBoth(CCfile,"Cenh\t= "GFORM"\n",Cenh); - PrintBoth(CCfile,"Crad\t= "GFORM"\n",Crad); - fprintf(CCfile,"\nEELS and cathodoluminescence\n\n"); + PrintBoth(CCfile,"Cenh\t= "EFORM"\n",Cenh); + PrintBoth(CCfile,"Crad\t= "EFORM"\n",Crad); + fprintf(CCfile,"\nEELS and Cathodoluminescence\n\n"); printf("\nEELS and cathodoluminescence:\n"); Peels = Cenh/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); Peels *= 1e-21; //(nm)^3 -> (cm)^3 Pcl = Crad/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); Pcl *= 1e-21; //(nm)^3 -> (cm)^3 - PrintBoth(CCfile,"Peels\t= "GFORM"\n",Peels); - PrintBoth(CCfile,"Pcl\t= "GFORM"\n",Pcl); + PrintBoth(CCfile,"Peels\t= "EFORM"\n",Peels); + PrintBoth(CCfile,"Pcl\t= "EFORM"\n",Pcl); } if (all_dir) fprintf(CCfile,"\nIntegration\n\n"); diff --git a/src/GenerateB.c b/src/GenerateB.c index 103482ae..dd81fd91 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -218,7 +218,8 @@ void InitBeam(void) e_v = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); beta_eps = e_v*m_host/c_light; gamma_eps_inv = csqrt(1-beta_eps*beta_eps); - //double WaveNum1 = WaveNum / 1.5; + //printf("omega = "EFORM"\n",WaveNum*c_light/scale_z); + //printf("v = "EFORM"\n",e_v); e_w_v = WaveNum/(beta_eps*scale_z); e_w_gv = e_w_v*gamma_eps_inv; e_pref = 2*q_electron*e_w_gv/(m_host*m_host*e_v); @@ -493,15 +494,20 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light if(ro != 0) vNormalize(r1per); else LogError(ONE_POS,"electron hit a dipole, this is currently not supported, ro = "EFORM, ro); + //printf("z = "EFORM"\n",z); + //printf("b = "EFORM"\n",ro); + //printf("g = "EFORM"\n",creal(1./gamma_eps_inv)); + e_wb_gv = e_w_gv*ro; cik01_(&e_wb_gv, &t1, &t1, &t1, &t1, &t7, &t1, &t8, &t1); - fprintf(logfile,"e_wb_gv\t=\t"CFORM"\n",REIM(e_wb_gv)); - fprintf(logfile,"besselK0re\t=\t"EFORM"\n",creal(t7)); - fprintf(logfile,"besselK0im\t=\t"EFORM"\n",cimag(t7)); - fprintf(logfile,"besselK1re\t=\t"EFORM"\n",creal(t8)); - fprintf(logfile,"besselK1im\t=\t"EFORM"\n",cimag(t8)); + //printf("e_wb_gv\t=\t"CFORM"\n",REIM(e_wb_gv)); + //printf("besselK0re\t=\t"EFORM"\n",creal(t7)); + //printf("besselK0im\t=\t"EFORM"\n",cimag(t7)); + //printf("besselK1re\t=\t"EFORM"\n",creal(t8)); + //printf("besselK1im\t=\t"EFORM"\n",cimag(t8)); t4 = imExp(e_w_v*z); + //printf("imExp = "CFORM"\n",t4); cvMultScal_RVec(t4*t8,r1per,v1); cvMultScal_RVec((-I)*gamma_eps_inv*t4*t7,prop,v2); cvAdd(v1,v2,v3); From 41a89ff604a52f83ce62ab334e96675d16916ae2 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Wed, 26 Aug 2020 21:52:09 +0700 Subject: [PATCH 40/80] uploading older version of PAW --- misc/PAW/Readme.txt | 2 + misc/PAW/run2.py | 212 ++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 214 insertions(+) create mode 100644 misc/PAW/Readme.txt create mode 100755 misc/PAW/run2.py diff --git a/misc/PAW/Readme.txt b/misc/PAW/Readme.txt new file mode 100644 index 00000000..3112769a --- /dev/null +++ b/misc/PAW/Readme.txt @@ -0,0 +1,2 @@ +PAW: Python ADDA Wrapper +Version 0.2 \ No newline at end of file diff --git a/misc/PAW/run2.py b/misc/PAW/run2.py new file mode 100755 index 00000000..d73b3428 --- /dev/null +++ b/misc/PAW/run2.py @@ -0,0 +1,212 @@ +# run v0.2 +import os, shutil, re, csv, time, multiprocessing, math +import numpy as np +import matplotlib.pyplot as plt + +addaexec = "/Users/user/Documents/GitHub/adda/src/seq/adda" #path to adda executable +runpath = "/Users/user/Documents/e_field/spectrum" #where runs are stored +q = -4.803204673e-10 +c = 29979245800 +rest = 510.99895 +hbar = 1.054571817e-27 +hbar_ev = 6.582119569e-16 + +# Particle +shape = "sphere" +#shape = "prism 3 0.1282" +size = 10 #nm +grid = 16 +mfile = "/Users/user/Documents/e_field/spectrum/Ag_Palik_Garcia330-55.csv" #m_particle: each string contains: ev n k +mh = 1.5 #m_host +mh1 = mh + +# EELS and CL +r0 = (6,0,0) #nm +#prop = (0,1,1) #propagation direction vector +elenergy = 100 #keV +beam = "electron " + str(elenergy) + " " + str(r0[0]) + " " + str(r0[1]) + " " + str(r0[2]) + " " + str(mh) + +# Precision and performance +eps = 5 #Residual +calc_extrapolation = False +procsnumber = multiprocessing.cpu_count() #number of parallel processes is equal to the number of processor cores +#procsnumber = 2 #manually select number of processes + +def exec_cmdline(ev,mpre,mpim,beam,runpath_i,matches): + lam = 1239.8419842361123824 / (ev * mh) + #lam = 1239.8419842361123824 / ev + (mre,mim) = (mpre/mh,mpim/mh) + cmdline = addaexec + \ + " -shape " + shape + \ + " -size " + str(size) + \ + " -lambda " + str(lam) + \ + " -m " + str(mre) + " " + str(mim) + \ + " -beam " + beam + \ + " -eps " + str(eps) + \ + " -pol cm -sym enf -scat_matr none -no_vol_cor" + \ + " -dir '" + runpath_i + "'" + + cmdline += " -grid " + str(grid) + cmdline += " > /dev/null" + flag = os.system(cmdline) + if flag != 0: + print("'" + cmdline + "' ran with exit code ", flag) + return -1 + values = [] + for match in matches: + match = match + "\t" + #with open(runpath_i + "/log", "r") as file: + with open(runpath_i + "/CrossSec-Y", "r") as file: + for line in file: + if match in line: + value = float(re.findall("[ \t][-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[0]) + values.append(value) + break + return values + +def writefile(matches,var,result): + result = np.array(result) + timestamp = time.strftime('%Y-%m-%d_%H%M%S', time.localtime()) + for index,match in enumerate(matches): + with open(runpath + "/temp/result_"+match+".csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerows(zip(*var,result[:,index])) + with open(runpath + "/history/result_"+match+"_"+timestamp+".csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerows(zip(*var,result[:,index])) + +def run_spectrum(matches): + print("--- Running spectrum for",matches) + start_time = time.time() + mdata = np.genfromtxt(mfile,delimiter=',') + evs = mdata[:,0] + cmdlineargs = [] + for i in mdata: + runpath_i = runpath + "/output/" + str(i[0]) + cmdlineargs.append((i[0],i[1],i[2],beam,runpath_i,matches)) + shutil.rmtree(runpath + "/output", ignore_errors=True) + os.mkdir(runpath + "/output") + pool = multiprocessing.Pool(procsnumber) + result = pool.starmap(exec_cmdline, cmdlineargs, 1) + writefile(matches,(evs,),result) + print("--- %s seconds" % round((time.time() - start_time),2)) + +def plot_spectrum(matches): + for match in matches: + data = np.genfromtxt(runpath + "/temp/result_"+match+".csv",delimiter=',') + xs = data[:,0] + ys = data[:,1] + plt.plot(xs, ys, label = match) + plt.show() + plt.legend() + plt.savefig(runpath + "/temp/result_spectrum.png", bbox_inches='tight') + +def run_scan(matches): + print("--- Running scan for",matches) + start_time = time.time() + ppnm = 1 #points per nm + dpnm = 1 #dipoles per nm + global grid + grid = size*dpnm + (x_start,x_stop) = (0,50) #nm + x_steps = int(abs(x_stop - x_start)*ppnm + 1) #points + (y_start,y_stop) = (-0,50) #nm + y_steps = int(abs(y_stop - y_start)*ppnm + 1) + ev = 3.6 + with open(mfile, "r") as file: + for line in file: + if str(ev)+"," in line: + mpre = float(re.findall("[-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[1]) + mpim = float(re.findall("[-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[2]) + break + x0s = np.linspace(x_start, x_stop, x_steps) + y0s = np.linspace(y_start, y_stop, y_steps) + xs = [] + ys = [] + cmdlineargs = [] + for x0_i in x0s: + for y0_i in y0s: + runpath_i = runpath + "/output/" + str(x0_i) + "_" + str(y0_i) + beam = "electron " + str(elenergy) + " " + str(x0_i) + " " + str(y0_i) + " 0 " + str(mh) + cmdlineargs.append((ev,mpre,mpim,beam,runpath_i,matches)) + shutil.rmtree(runpath_i, ignore_errors=True) + xs.append(float(x0_i)) + ys.append(float(y0_i)) + shutil.rmtree(runpath + "/output/", ignore_errors=True) + os.mkdir(runpath + "/output") + pool = multiprocessing.Pool(procsnumber) + result = pool.starmap(exec_cmdline, cmdlineargs) + writefile(matches,(xs,ys),result) + print("--- %s seconds" % round((time.time() - start_time),2)) + +def plot_scan(matches): + match = matches[0] + data = np.genfromtxt(runpath + "/temp/result_"+match+".csv",delimiter=',') + xs = data[:,0] + ys = data[:,1] + zs = data[:,2] + Nx = len(np.unique(xs)) + Ny = len(np.unique(ys)) + x = xs.reshape((Nx, Ny)) + y = ys.reshape((Nx, Ny)) + z = zs.reshape((Nx, Ny)) + fig = plt.figure() + ax = fig.add_subplot(111) + ax.set_aspect('equal') + #plt.scatter(x, y, c=z) + plt.pcolormesh(x, y, z) + plt.colorbar() + plt.savefig(runpath + "/temp/result_"+match+".png", bbox_inches='tight') + +matches = ["Peels"] + +#run_spectrum(matches) +#plot_spectrum(matches) + +''' +if calc_extrapolation == True: + m_abs = math.sqrt(mre**2 + mim**2) + y_min = (2*math.pi/lam)*(size/grid)*m_abs #y = k*d*|m| + y_max = 4*y_min + ys = np.exp(np.linspace(math.log(y_min), math.log(y_max), 9)) + grids = np.round((2*math.pi/lam)*(size/ys)*m_abs) + print(grids) +''' + +''' +# lam не делить на mh +size *= mh +r0 = [i * mh for i in r0] +elenergy = 510.99895*(1/sqrt(1-mh*mh*(1-(510.99895/(510.99895 + elenergy))**2)) - 1) +beam = "electron " + str(elenergy) + " " + str(r0[0]) + " " + str(r0[1]) + " " + str(r0[2]) + " 1" +mh1 = 1 +print(size, r0, elenergy) +# P отÑклейить обратно +run_spectrum(matches) +plot_spectrum(matches) +''' + +#run_scan(["Peels"]) +#plot_scan(["Peels"]) + + + + + + + + + + + + + + + + + + + + + + From 3645deea147906924b6c97014ce4d7e0a7d56dc3 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Wed, 26 Aug 2020 21:52:58 +0700 Subject: [PATCH 41/80] uploading current PAW v0.3 --- misc/PAW/Readme.txt | 2 +- misc/PAW/run2.py | 212 --------------------- misc/PAW/run3.py | 446 ++++++++++++++++++++++++++++++++++++++++++++ 3 files changed, 447 insertions(+), 213 deletions(-) delete mode 100755 misc/PAW/run2.py create mode 100755 misc/PAW/run3.py diff --git a/misc/PAW/Readme.txt b/misc/PAW/Readme.txt index 3112769a..31eefe7e 100644 --- a/misc/PAW/Readme.txt +++ b/misc/PAW/Readme.txt @@ -1,2 +1,2 @@ PAW: Python ADDA Wrapper -Version 0.2 \ No newline at end of file +Version 0.3 \ No newline at end of file diff --git a/misc/PAW/run2.py b/misc/PAW/run2.py deleted file mode 100755 index d73b3428..00000000 --- a/misc/PAW/run2.py +++ /dev/null @@ -1,212 +0,0 @@ -# run v0.2 -import os, shutil, re, csv, time, multiprocessing, math -import numpy as np -import matplotlib.pyplot as plt - -addaexec = "/Users/user/Documents/GitHub/adda/src/seq/adda" #path to adda executable -runpath = "/Users/user/Documents/e_field/spectrum" #where runs are stored -q = -4.803204673e-10 -c = 29979245800 -rest = 510.99895 -hbar = 1.054571817e-27 -hbar_ev = 6.582119569e-16 - -# Particle -shape = "sphere" -#shape = "prism 3 0.1282" -size = 10 #nm -grid = 16 -mfile = "/Users/user/Documents/e_field/spectrum/Ag_Palik_Garcia330-55.csv" #m_particle: each string contains: ev n k -mh = 1.5 #m_host -mh1 = mh - -# EELS and CL -r0 = (6,0,0) #nm -#prop = (0,1,1) #propagation direction vector -elenergy = 100 #keV -beam = "electron " + str(elenergy) + " " + str(r0[0]) + " " + str(r0[1]) + " " + str(r0[2]) + " " + str(mh) - -# Precision and performance -eps = 5 #Residual -calc_extrapolation = False -procsnumber = multiprocessing.cpu_count() #number of parallel processes is equal to the number of processor cores -#procsnumber = 2 #manually select number of processes - -def exec_cmdline(ev,mpre,mpim,beam,runpath_i,matches): - lam = 1239.8419842361123824 / (ev * mh) - #lam = 1239.8419842361123824 / ev - (mre,mim) = (mpre/mh,mpim/mh) - cmdline = addaexec + \ - " -shape " + shape + \ - " -size " + str(size) + \ - " -lambda " + str(lam) + \ - " -m " + str(mre) + " " + str(mim) + \ - " -beam " + beam + \ - " -eps " + str(eps) + \ - " -pol cm -sym enf -scat_matr none -no_vol_cor" + \ - " -dir '" + runpath_i + "'" - - cmdline += " -grid " + str(grid) - cmdline += " > /dev/null" - flag = os.system(cmdline) - if flag != 0: - print("'" + cmdline + "' ran with exit code ", flag) - return -1 - values = [] - for match in matches: - match = match + "\t" - #with open(runpath_i + "/log", "r") as file: - with open(runpath_i + "/CrossSec-Y", "r") as file: - for line in file: - if match in line: - value = float(re.findall("[ \t][-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[0]) - values.append(value) - break - return values - -def writefile(matches,var,result): - result = np.array(result) - timestamp = time.strftime('%Y-%m-%d_%H%M%S', time.localtime()) - for index,match in enumerate(matches): - with open(runpath + "/temp/result_"+match+".csv", 'w') as file: - writer = csv.writer(file, delimiter=',') - writer.writerows(zip(*var,result[:,index])) - with open(runpath + "/history/result_"+match+"_"+timestamp+".csv", 'w') as file: - writer = csv.writer(file, delimiter=',') - writer.writerows(zip(*var,result[:,index])) - -def run_spectrum(matches): - print("--- Running spectrum for",matches) - start_time = time.time() - mdata = np.genfromtxt(mfile,delimiter=',') - evs = mdata[:,0] - cmdlineargs = [] - for i in mdata: - runpath_i = runpath + "/output/" + str(i[0]) - cmdlineargs.append((i[0],i[1],i[2],beam,runpath_i,matches)) - shutil.rmtree(runpath + "/output", ignore_errors=True) - os.mkdir(runpath + "/output") - pool = multiprocessing.Pool(procsnumber) - result = pool.starmap(exec_cmdline, cmdlineargs, 1) - writefile(matches,(evs,),result) - print("--- %s seconds" % round((time.time() - start_time),2)) - -def plot_spectrum(matches): - for match in matches: - data = np.genfromtxt(runpath + "/temp/result_"+match+".csv",delimiter=',') - xs = data[:,0] - ys = data[:,1] - plt.plot(xs, ys, label = match) - plt.show() - plt.legend() - plt.savefig(runpath + "/temp/result_spectrum.png", bbox_inches='tight') - -def run_scan(matches): - print("--- Running scan for",matches) - start_time = time.time() - ppnm = 1 #points per nm - dpnm = 1 #dipoles per nm - global grid - grid = size*dpnm - (x_start,x_stop) = (0,50) #nm - x_steps = int(abs(x_stop - x_start)*ppnm + 1) #points - (y_start,y_stop) = (-0,50) #nm - y_steps = int(abs(y_stop - y_start)*ppnm + 1) - ev = 3.6 - with open(mfile, "r") as file: - for line in file: - if str(ev)+"," in line: - mpre = float(re.findall("[-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[1]) - mpim = float(re.findall("[-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[2]) - break - x0s = np.linspace(x_start, x_stop, x_steps) - y0s = np.linspace(y_start, y_stop, y_steps) - xs = [] - ys = [] - cmdlineargs = [] - for x0_i in x0s: - for y0_i in y0s: - runpath_i = runpath + "/output/" + str(x0_i) + "_" + str(y0_i) - beam = "electron " + str(elenergy) + " " + str(x0_i) + " " + str(y0_i) + " 0 " + str(mh) - cmdlineargs.append((ev,mpre,mpim,beam,runpath_i,matches)) - shutil.rmtree(runpath_i, ignore_errors=True) - xs.append(float(x0_i)) - ys.append(float(y0_i)) - shutil.rmtree(runpath + "/output/", ignore_errors=True) - os.mkdir(runpath + "/output") - pool = multiprocessing.Pool(procsnumber) - result = pool.starmap(exec_cmdline, cmdlineargs) - writefile(matches,(xs,ys),result) - print("--- %s seconds" % round((time.time() - start_time),2)) - -def plot_scan(matches): - match = matches[0] - data = np.genfromtxt(runpath + "/temp/result_"+match+".csv",delimiter=',') - xs = data[:,0] - ys = data[:,1] - zs = data[:,2] - Nx = len(np.unique(xs)) - Ny = len(np.unique(ys)) - x = xs.reshape((Nx, Ny)) - y = ys.reshape((Nx, Ny)) - z = zs.reshape((Nx, Ny)) - fig = plt.figure() - ax = fig.add_subplot(111) - ax.set_aspect('equal') - #plt.scatter(x, y, c=z) - plt.pcolormesh(x, y, z) - plt.colorbar() - plt.savefig(runpath + "/temp/result_"+match+".png", bbox_inches='tight') - -matches = ["Peels"] - -#run_spectrum(matches) -#plot_spectrum(matches) - -''' -if calc_extrapolation == True: - m_abs = math.sqrt(mre**2 + mim**2) - y_min = (2*math.pi/lam)*(size/grid)*m_abs #y = k*d*|m| - y_max = 4*y_min - ys = np.exp(np.linspace(math.log(y_min), math.log(y_max), 9)) - grids = np.round((2*math.pi/lam)*(size/ys)*m_abs) - print(grids) -''' - -''' -# lam не делить на mh -size *= mh -r0 = [i * mh for i in r0] -elenergy = 510.99895*(1/sqrt(1-mh*mh*(1-(510.99895/(510.99895 + elenergy))**2)) - 1) -beam = "electron " + str(elenergy) + " " + str(r0[0]) + " " + str(r0[1]) + " " + str(r0[2]) + " 1" -mh1 = 1 -print(size, r0, elenergy) -# P отÑклейить обратно -run_spectrum(matches) -plot_spectrum(matches) -''' - -#run_scan(["Peels"]) -#plot_scan(["Peels"]) - - - - - - - - - - - - - - - - - - - - - - diff --git a/misc/PAW/run3.py b/misc/PAW/run3.py new file mode 100755 index 00000000..833ef0ee --- /dev/null +++ b/misc/PAW/run3.py @@ -0,0 +1,446 @@ +''' +noname v0.3 +Script performs batch simulations using ADDA. For more info read the following articles. +ADDA: Maxim A. Yurkin, "User Manual for the Discrete Dipole Approximation Code ADDA" +EELS and CL: Kichigin&Yurkin, "Simulating Electron-energy-loss Spectroscopy and Cathodoluminescence with the Discrete Dipole Approximation" +Extrapolation: Yurkin et al., "Convergence of the discrete dipole approximation. II. An extrapolation technique to increase the accuracy" +''' +import os, shutil, re, csv, time, multiprocessing, math +import numpy as np +import matplotlib.pyplot as plt +from matplotlib.ticker import AutoMinorLocator + +cmdline = "/Users/user/Documents/GitHub/adda/src/seq/adda" #path to adda executable +spectrum_path = "spectrum" #default path for storing spectrum data +extrapolation_path = "extrapolation" #default path for storing extrapolation data +spectrum_with_extrapolation_path = "spectrum_with_extrapolation" #default path for storing spectrum_with_extrapolation data +scan_path = "scan" #default path for storing scan data + +#Particle parameters +size = 75 #nm +shape = "sphere" +grid = 10 #dipoles per axis +mp_file = "Ag_JC_Garcia1545.csv" #m_particle, each string contains: ev,n,k +mh = 1 #m_host, refractive index of the host medium + +#Electron beam parameters +e_energy = 100 #keV +r0 = (0,100,0) #nm, beam position in space +prop = (0,0,-1) #beam propagation direction vector +beam = "electron " + str(e_energy) + " " + str(r0[0]) + " " + str(r0[1]) + " " + str(r0[2]) + " " + str(mh) + +#Scan parameters. Assuming prop = (0,0,whatever). +(x_left,x_right) = (0,101*1.1) #nm +(y_bottom,y_top) = (0,20*1.1) #nm +#The beam must always blast exactly in the middle between the dipoles, +#so start and stop coordinates will be adjusted, covering more area than you entered + +#Precision and performance +eps = 4 #Residual norm +procsnumber = multiprocessing.cpu_count() #number of parallel processes is equal to the number of processor cores +procsnumber = 3 #manually select number of processes + +#Constructing command line with some additional options +cmdline += " -shape " + shape +cmdline += " -size " + str(size) +cmdline += " -eps " + str(eps) +cmdline += " -sym enf" #Do not simulate second polarization +cmdline += " -scat_matr none" #Do not calculate the Mueller matrix +cmdline += " -no_vol_cor" #Disable volume correction +cmdline += " -pol cm" #Polarizability prescription +# cmdline += " -surf 5 2 0" #Surface mode +# cmdline += " -orient 0 90 0" #Rotate particle +# cmdline += " -store_int_field" #Save internal E-field into a file + +def exec_cmdline(ev,mre,mim,beam_i,runpath_i): + lam = 1239.8419842361123824 / (ev * mh) + cmdline_i = cmdline + cmdline_i += " -lambda " + str(lam) + cmdline_i += " -m " + str(mre) + " " + str(mim) + cmdline_i += " -grid " + str(grid) + cmdline_i += " -beam " + beam_i + cmdline_i += " -dir '" + runpath_i + "'" + cmdline_i += " > /dev/null" + # print(cmdline_i) + flag = os.system(cmdline_i) + if flag != 0: + print("'" + cmdline_i + "' ran with exit code ", flag) + return flag + return 0 + +def spectrum_execute(): + start_time = time.time() + shutil.rmtree(spectrum_path, ignore_errors=True) + os.makedirs(spectrum_path, exist_ok=True) + print_log("--- Spectrum: executing simulations", path=spectrum_path) + mdata = np.genfromtxt(mp_file,delimiter=',') + print_log("mp_file: " + mp_file, path=spectrum_path) + print_log("From " + str(mdata[0][0]) + " to " + str(mdata[-1][0]) + " eV", path=spectrum_path) + cmdlineargs = [] + for i in mdata: + runpath_i = spectrum_path + "/" + str(i[0]) + cmdlineargs.append((i[0],i[1]/mh,i[2]/mh,beam,runpath_i)) + multiprocessing.Pool(procsnumber).starmap(exec_cmdline, cmdlineargs, 1) + print_log("--- %s seconds" % round((time.time() - start_time),2), path=spectrum_path) + +def spectrum_collect(match): + print("--- Spectrum: collecting results for", match) + start_time = time.time() + evs = sorted([float(d.name) for d in os.scandir(spectrum_path) if d.is_dir()]) + values = [] + for ev in evs: + with open(spectrum_path + "/" + str(ev) + "/CrossSec-Y", "r") as file: + for line in file: + if match in line: + value = float(re.findall("[ \t][-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[0]) + values.append(value) + break + with open(spectrum_path + "/" + match+".csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerow(["ev",match]) + writer.writerows(zip(evs,values)) + print("Saved to " + spectrum_path + "/"+match+".csv") + print("--- %s seconds" % round((time.time() - start_time),2)) + +def spectrum_plot(match): + print("--- Spectrum: plotting results for", match) + data = np.genfromtxt(spectrum_path + "/"+match+".csv",delimiter=',')[1:] + fig = plt.figure() + ax = fig.add_subplot(1, 1, 1) + ax.plot(data[:,0], data[:,1], label=label_for_plot(match)) + ax.set_xlabel("eV") + ax.xaxis.set_minor_locator(AutoMinorLocator()) + ax.grid(which="both", axis="x", linestyle="dotted") + ax.legend() + fig.savefig(spectrum_path + "/"+match+".png", bbox_inches='tight', dpi=300) + +def extrapolation_execute(ev): + start_time = time.time() + shutil.rmtree(extrapolation_path, ignore_errors=True) + os.makedirs(extrapolation_path, exist_ok=True) + print_log("--- Extrapolation: executing simulations", path=extrapolation_path) + lam = 1239.8419842361123824 / (ev * mh) + mdata = np.genfromtxt(mp_file,delimiter=',') + flag = 0 + for line in mdata: + if float(line[0]) == float(ev): + flag = 1 + break + if flag == 0: + print("ERROR: ev =",ev,"not found in",mp_file) + return + print_log("ev = " + str(ev), path=extrapolation_path) + print_log("mp_re = " + str(line[1]), path=extrapolation_path) + print_log("mp_im = " + str(line[2]), path=extrapolation_path) + mre = float(line[1])/mh + mim = float(line[2])/mh + m_abs = math.sqrt(mre**2 + mim**2) + y_min = (2*math.pi/lam)*(size/grid)*m_abs #y = k*d*|m| + y_max = 4*y_min + ys = np.exp(np.linspace(math.log(y_min), math.log(y_max), 9)) + grids = np.rint((2*math.pi/lam)*(size/ys)*m_abs).astype(np.int32) + print_log("grids: " + str(grids), path=extrapolation_path) + cmdlineargs = [] + for grid_i in grids: + runpath_i = extrapolation_path + "/" + str(grid_i) + cmdlineargs.append((ev,mre,mim,beam,runpath_i)) + multiprocessing.Pool(procsnumber).starmap(exec_cmdline, cmdlineargs, 1) + with open(extrapolation_path + "/ev.csv", 'w') as file: + csv.writer(file, delimiter=',').writerow([ev]) + print_log("--- %s seconds" % round((time.time() - start_time),2), path=extrapolation_path) + +def extrapolation_collect(match, silent=False): + if silent == False: + print("--- Extrapolation: collecting results for", match) + start_time = time.time() + ev = np.genfromtxt(extrapolation_path + "/ev.csv",delimiter=',') + lam = 1239.8419842361123824 / (ev * mh) + mdata = np.genfromtxt(mp_file,delimiter=',') + flag = 0 + for line in mdata: + if float(line[0]) == float(ev): + flag = 1 + break + if flag == 0: + print("ERROR: ev =",ev,"not found in",mp_file) + return + mre = float(line[1])/mh + mim = float(line[2])/mh + m_abs = math.sqrt(mre**2 + mim**2) + grids = np.array(sorted([int(d.name) for d in os.scandir(extrapolation_path) if d.is_dir()])) + values = [] + for grid_i in grids: + with open(extrapolation_path + "/" + str(grid_i) + "/CrossSec-Y", "r") as file: + for line in file: + if match in line: + value = float(re.findall("[ \t][-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[0]) + values.append(value) + break + ys = (2*math.pi/lam)*(size/grids)*m_abs #y = k*d*|m| + weights = ys**-3 + fit,cov = np.polyfit(ys, values, 2, w=weights, cov=True) + a = np.flip(fit) + error = 2*np.sqrt(np.flip(np.diag(cov))) + with open(extrapolation_path + "/"+match+".csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerow(["grids","ys","values"]) + writer.writerows(zip(grids,ys,values)) + if silent == False: + print("Saved to " + extrapolation_path + "/"+match+".csv") + print(match,"= %.8e +/- %.8e" % (a[0],error[0])) + with open(extrapolation_path + "/"+match+"_fit.csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerow(["a[i]","error[i]"]) + writer.writerows(zip(a,error)) + if silent == False: + print("Saved to " + extrapolation_path + "/"+match+"_fit.csv") + if silent == False: + print("--- %s seconds" % round((time.time() - start_time),2)) + +def extrapolation_plot(match): + #Add exact Mie solution + # miedata = np.genfromtxt("Peels_mie1545.csv",delimiter=',') + # ev = np.genfromtxt(extrapolation_path + "/ev.csv",delimiter=',') + # flag = 0 + # for line in miedata: + # if float(line[0]) == float(ev): + # flag = 1 + # break + # if flag == 0: + # print("ERROR: ev =",ev,"not found in mie_data") + # return + # plt.plot(0, line[1], label="Peels_Mie", marker="o", color="red") + + print("--- Extrapolation: plotting results for", match) + data = np.genfromtxt(extrapolation_path + "/"+match+".csv",delimiter=',')[1:] + plt.plot(data[:,1], data[:,2], label=match, marker="o", linestyle="none") + ys_fitted = np.linspace(data[:,1][0],0,100) + results_fit = np.genfromtxt(extrapolation_path + "/"+match+"_fit.csv",delimiter=',')[1:] + a = results_fit[:,0] + error = results_fit[:,1] + points_fitted = a[0] + a[1]*ys_fitted + a[2]*ys_fitted**2 + plt.figure() + plt.plot(ys_fitted, points_fitted, label=match+"_fit", color="black") + plt.errorbar(0, a[0], yerr=error[0], color="black", marker="s", capsize=3, barsabove=True) + plt.xlabel("y = kd|m|") + + plt.show() + plt.legend() + plt.savefig(extrapolation_path + "/"+match+".png", bbox_inches='tight', dpi=300) + +def spectrum_with_extrapolation_execute(): + start_time = time.time() + shutil.rmtree(spectrum_with_extrapolation_path, ignore_errors=True) + os.makedirs(spectrum_with_extrapolation_path,exist_ok=True) + print_log("--- Spectrum with extrapolation: executing simulations", path=spectrum_with_extrapolation_path) + mdata = np.genfromtxt(mp_file,delimiter=',') + print_log("From " + str(mdata[0][0]) + " to " + str(mdata[-1][0]) + " eV", path=spectrum_with_extrapolation_path) + cmdlineargs = [] + for i in mdata: + ev = float(i[0]) + lam = 1239.8419842361123824 / (ev * mh) + mre = float(i[1])/mh + mim = float(i[2])/mh + m_abs = math.sqrt(mre**2 + mim**2) + y_min = (2*math.pi/lam)*(size/grid)*m_abs #y = k*d*|m| + y_max = 4*y_min + ys = np.exp(np.linspace(math.log(y_min), math.log(y_max), 9)) + grids = np.rint((2*math.pi/lam)*(size/ys)*m_abs).astype(np.int32) + + + os.mkdir(spectrum_with_extrapolation_path + "/" + str(ev)) + with open(spectrum_with_extrapolation_path + "/" + str(ev) + "/ev.csv", 'w') as file: + csv.writer(file, delimiter=',').writerow([ev]) + for grid_i in grids: + runpath_i = spectrum_with_extrapolation_path + "/" + str(ev) + "/" + str(grid_i) + cmdlineargs.append((ev,mre,mim,beam,runpath_i)) + multiprocessing.Pool(procsnumber).starmap(exec_cmdline, cmdlineargs, 1) + print_log("--- %s seconds" % round((time.time() - start_time),2), path=spectrum_with_extrapolation_path) + +def spectrum_with_extrapolation_collect(match): + print("--- Spectrum with extrapolation: collecting results for", match) + start_time = time.time() + global extrapolation_path #this function uses existing extrapolation routine + temp = extrapolation_path #saving to set this variable back to its value at the end + evs = sorted([float(d.name) for d in os.scandir(spectrum_with_extrapolation_path) if d.is_dir()]) + values = [] + errors = [] + for ev in evs: + extrapolation_path = spectrum_with_extrapolation_path + "/" + str(ev) + extrapolation_collect(match,silent=True) + data = np.genfromtxt(extrapolation_path + "/"+match+"_fit.csv",delimiter=',')[1:] + values.append(data[0][0]) + errors.append(data[0][1]) + with open(spectrum_with_extrapolation_path + "/"+match+"_fit.csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerow(["ev",match,"error"]) + writer.writerows(zip(evs,values,errors)) + print("Saved to " + spectrum_with_extrapolation_path + "/"+match+"_fit.csv") + extrapolation_path = temp #setting variable back to its value + print("--- %s seconds" % round((time.time() - start_time),2)) + +def spectrum_with_extrapolation_plot(match): + #Add exact Mie solution + # miedata = np.genfromtxt("Peels_mie1545.csv",delimiter=',') + # plt.plot(miedata[:,0], miedata[:,1], label="Peels_Mie", marker="o", markersize=3, color="red") + + print("--- Spectrum with extrapolation: plotting results for", match) + data = np.genfromtxt(spectrum_with_extrapolation_path + "/"+match+"_fit.csv",delimiter=',')[1:] + plt.figure() + plt.plot(data[:,0],data[:,1], label=label_for_plot(match), color="black", marker="x", markersize=5) + plt.fill_between(data[:,0], data[:,1]-data[:,2], data[:,1]+data[:,2], label="error bar", color="blue", alpha=0.2) + plt.xlabel("eV") + plt.show() + plt.legend() + plt.savefig(spectrum_with_extrapolation_path + "/"+match+"_fit.png", bbox_inches='tight', dpi=300) + +def scan_execute(ev, step=1): + start_time = time.time() + shutil.rmtree(scan_path, ignore_errors=True) + os.makedirs(scan_path, exist_ok=True) + print_log("--- Scan: executing simulations", path=scan_path) + mdata = np.genfromtxt(mp_file,delimiter=',') + flag = 0 + for line in mdata: + if float(line[0]) == float(ev): + flag = 1 + break + if flag == 0: + print("ERROR: ev =",ev,"not found in",mp_file) + return + mre = float(line[1])/mh + mim = float(line[2])/mh + print_log("ev = " + str(ev), path=scan_path) + print_log("mp_re = " + str(line[1]), path=scan_path) + print_log("mp_im = " + str(line[2]), path=scan_path) + + #adjusting area so the points are exactly in the middle between the dipoles + d = size/grid #nm + print_log("dipole size = " + str(d) + " nm", path=scan_path) + odd = 0.5*(grid % 2) + left = math.floor(x_left/d + odd) - odd + right = math.ceil(x_right/d + odd) - odd + print_log("(x_left,x_right) = (" + str(left) + "," + str(right) + ") dipole sizes", path=scan_path) + bottom = math.floor(y_bottom/d + odd) - odd + top = math.ceil(y_top/d + odd) - odd + print_log("(y_bottom,y_top) = (" + str(bottom) + "," + str(top) + ") dipole sizes", path=scan_path) + #Step means go through area with 'step' dipole sizes per each step and skip rest of the points. + x0s = np.linspace(left*d, right*d, round(right - left + 1))[0::step] + y0s = np.linspace(bottom*d, top*d, round(top - bottom + 1))[0::step] + # print(x0s) + # print(y0s) + + cmdlineargs = [] + for x0_i in x0s: + for y0_i in y0s: + runpath_i = scan_path + "/" + str(x0_i) + "_" + str(y0_i) + beam = "electron " + str(e_energy) + " " + str(x0_i) + " " + str(y0_i) + " 0 " + str(mh) + cmdlineargs.append((ev,mre,mim,beam,runpath_i)) + multiprocessing.Pool(procsnumber).starmap(exec_cmdline, cmdlineargs, 1) + print_log("--- %s seconds" % round((time.time() - start_time),2), path=scan_path) + +def scan_collect(match): + print("--- Scan: collecting results for", match) + start_time = time.time() + dirs = sorted([d.name for d in os.scandir(scan_path) if d.is_dir()]) + xs = [] + ys = [] + values = [] + for dir in dirs: + xy = dir.split("_") + xs.append(float(xy[0])) + ys.append(float(xy[1])) + with open(scan_path + "/" + dir + "/CrossSec-Y", "r") as file: + for line in file: + if match in line: + value = float(re.findall("[ \t][-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[0]) + values.append(value) + break + with open(scan_path + "/"+match+".csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerow(["x","y",match]) + writer.writerows(zip(xs,ys,values)) + print("Saved to " + scan_path + "/"+match+".csv") + print("--- %s seconds" % round((time.time() - start_time),2)) + +def scan_plot(match): + print("--- Scan: plotting results for", match) + data = np.genfromtxt(scan_path + "/"+match+".csv",delimiter=',')[1:] + xs = data[:,0] + ys = data[:,1] + zs = data[:,2] + Nx = len(np.unique(xs)) + Ny = len(np.unique(ys)) + ind = np.lexsort((xs,ys)) + (x,y,z) = (xs[ind].reshape((Ny, Nx)),ys[ind].reshape((Ny, Nx)),zs[ind].reshape((Ny, Nx))) + # print(x) + # print(y) + # print(z) + plt.figure() + plt.axes().set_aspect('equal') + d = size/grid + plt.imshow(z, extent=(min(xs)-d/2, max(xs)+d/2, min(ys)-d/2, max(ys)+d/2), origin="lower") + # plt.scatter(x, y, c=z, marker="s") # scatter is the most stable function for visualization, so use this for debugging + plt.xlabel("x$_0$, nm") + plt.ylabel("y$_0$, nm") + plt.colorbar().set_label(label_for_plot(match)) + plt.show() + plt.savefig(scan_path + "/"+match+".png", bbox_inches='tight', dpi=300) + +def label_for_plot(match): + if match[0] == 'P': + return match + ", eV$^{-1}$" + elif match[0] == 'C': + return match + ", nm$^2$" + elif match[0] == 'Q': + return match + else: + return match + +def print_log(string, path=False): + print(string) + if path != False: + with open(path + "/log.txt", 'a') as file: + file.write(string + "\n") + +# beam = "plane" +# spectrum_execute() +# spectrum_collect("Cext") +# spectrum_plot("Cext") + +# spectrum_execute() +# spectrum_collect("Peels") +# spectrum_plot("Peels") + +# extrapolation_execute(ev=1.9) +# extrapolation_collect("Peels") +# extrapolation_plot("Peels") + +spectrum_with_extrapolation_path = "spectrum_with_extrapolation_grid64" +grid = 64 +spectrum_with_extrapolation_execute() +spectrum_with_extrapolation_collect("Peels") +spectrum_with_extrapolation_plot("Peels") + +# scan_execute(ev=1.45, step=1) +# scan_collect("Peels") +# scan_plot("Peels") + + + + + + + + + + + + + + + + + + + From a6d68536f2110c507740efacfd14e257b9ec4285 Mon Sep 17 00:00:00 2001 From: Alexander <54054998+Sunmosk@users.noreply.github.com> Date: Tue, 3 Nov 2020 01:07:38 +0700 Subject: [PATCH 42/80] Added the -mhost option, which enables the non-unity refractive index of surrounding medium. Added the -mhost option, which enables the non-unity refractive index of surrounding medium. Usage: -mhost Re Im. WARNING: the results are guaranteed only if Im=0. Otherwise you can use it at your own risk :) --- src/GenerateB.c | 22 +++++++++--------- src/calculator.c | 5 ++-- src/cmplx.h | 13 ++++++++++- src/crosssec.c | 25 ++++++++++---------- src/interaction.c | 22 ++++++++++-------- src/make_particle.c | 13 ++++++----- src/param.c | 56 +++++++++++++++++++++++++++++++++++++-------- src/sinint.c | 2 +- src/somnec.c | 6 +++-- src/vars.c | 4 ++-- src/vars.h | 5 ++-- 11 files changed, 115 insertions(+), 58 deletions(-) diff --git a/src/GenerateB.c b/src/GenerateB.c index 3611a98d..e91ff29b 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -151,7 +151,7 @@ void InitBeam(void) * irradiance). Alternative definition is p0=1, but then the results will scale with unit of length * (breaking scale invariance) */ - p0=1/(WaveNum*WaveNum*WaveNum); + p0=1/(WaveNum*WaveNum*WaveNum); //Is it valid if WaveNum is complex? if (IFROOT) beam_descr=dyn_sprintf("point dipole at "GFORMDEF3V,COMP3V(beam_center_0)); return; case B_LMINUS: @@ -164,7 +164,7 @@ void InitBeam(void) vCopy(beam_pars+1,beam_center_0); beam_asym=(beam_Npars==4 && (beam_center_0[0]!=0 || beam_center_0[1]!=0 || beam_center_0[2]!=0)); if (!beam_asym) vInit(beam_center); - s=1/(WaveNum*w0); + s=1/(WaveNum*w0); //Is it valid if WaveNum is complex? s2=s*s; scale_x=1/w0; scale_z=s*scale_x; // 1/(k*w0^2) @@ -280,13 +280,13 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light tc=FresnelTP(ki,kt,1/msub); } // phase shift due to the origin at height hsub - cvMultScal_cmplx(rc*cexp(-2*I*WaveNum*ki*hsub),eIncRefl,eIncRefl); - cvMultScal_cmplx(tc*cexp(I*WaveNum*(kt-ki)*hsub),eIncTran,eIncTran); + cvMultScal_cmplx(rc*imExp(-2*WaveNum*ki*hsub),eIncRefl,eIncRefl); + cvMultScal_cmplx(tc*imExp(WaveNum*(kt-ki)*hsub),eIncTran,eIncTran); // main part for (i=0;ikt @@ -690,7 +690,7 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr cs=FresnelTS(kt,ki); cp=FresnelTP(kt,ki,1/msub); // coefficient comes from k0->k in definition of F(n) (in denominator) - phSh=msub*cexp(I*WaveNum*hsub*(ki-kt)); + phSh=msub*imExp(WaveNum*hsub*(ki-kt)); } #ifndef SPARSE // prepare values of exponents, along each of the coordinates @@ -786,12 +786,12 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr if (above) { // ebuff+= [(I-nxn).sum=sum-nF*(nF.sum)] * exp(-2ik*r0*nz), where r0=box_origin_unif cvMultScal_RVec(crDotProd(sumF,nF),nF,t3); cvSubtr(sumF,t3,t3); - cvMultScal_cmplx(imExp(-2*WaveNum*ki*box_origin_unif[2]),t3,t3); + cvMultScal_cmplx(imExpReal(-2*WaveNum*ki*box_origin_unif[2]),t3,t3); cvAdd(t3,ebuff,ebuff); } // ebuff=(-i*k^3)*exp(-ikr0.n)*tbuff, where r0=box_origin_unif // All m-scaling for substrate has been accounted in phSh above - doublecomplex sc=-I*WaveNum*WaveNum*WaveNum*cexp(-I*WaveNum*crDotProd(nN,box_origin_unif)); + doublecomplex sc=-I*WaveNum*WaveNum*WaveNum*imExp(-WaveNum*crDotProd(nN,box_origin_unif)); // the following additional multiplier implements IGT_SO if (ScatRelation==SQ_IGT_SO) sc*=(1-kd*kd/24); cvMultScal_cmplx(sc,ebuff,ebuff); @@ -813,7 +813,7 @@ double ExtCross(const double * restrict incPol) // Calculate the Extinction cross-section { doublecomplex ebuff[3]; - double sum; + doublecomplex sum; size_t i; if (beamtype==B_PLANE && !surface) { @@ -830,7 +830,7 @@ double ExtCross(const double * restrict incPol) sum=0; for (i=0;i","Sets the maximum number of iterations of the iterative solver, integer.\n" "Default: very large, not realistic value",1,NULL}, + {PAR(mhost)," ","Complex refractive index of the host medium.\n" + "Default: 1+0i",2,NULL}, {PAR(no_reduced_fft),"","Do not use symmetry of the interaction matrix to reduce the storage space for the " "Fourier-transformed matrix.",0,NULL}, {PAR(no_vol_cor),"","Do not use 'dpl (volume) correction'. If this option is given, ADDA will try to match size of " @@ -1268,9 +1275,7 @@ PARSE_FUNC(m) for (i=0;i=MAXIT) LogError(ALL_POS,"Failed to converge during calculation of sine integral of "GFORMDEF,x); - h*=imExp(-t); + h*=imExpReal(-t); *ci=-creal(h); *si=PI_OVER_TWO+cimag(h); } diff --git a/src/somnec.c b/src/somnec.c index dbd7c939..ff4d2771 100644 --- a/src/somnec.c +++ b/src/somnec.c @@ -38,6 +38,8 @@ #include #include +#include "cmplx.h" + #ifndef TRUE #define TRUE 1 #endif @@ -208,7 +210,7 @@ static void bessel(complex double z, complex double *j0, complex double *j0p ) p1z=1.+(P11-P21*zi2)*zi2; q0z=(Q20*zi2-Q10)*zi; q1z=(Q11-Q21*zi2)*zi; - zk=cexp(I*(z-POF)); + zk=imExp(z-POF); zi2=1./zk; cz=.5*(zk+zi2); sz=I*.5*(zi2-zk); @@ -636,7 +638,7 @@ static void hankel( complex double z, complex double *h0, complex double *h0p ) p1z=1.+(P11-P21*zi2)*zi2; q0z=(Q20*zi2-Q10)*zi; q1z=(Q11-Q21*zi2)*zi; - zk=cexp(I*(z-POF))*csqrt(zi)*C3; + zk=imExp(z-POF)*csqrt(zi)*C3; *h0=zk*(p0z+I*q0z); *h0p=I*zk*(p1z+I*q1z); diff --git a/src/vars.c b/src/vars.c index 32aca6bc..747e8582 100644 --- a/src/vars.c +++ b/src/vars.c @@ -26,10 +26,10 @@ double gridspace; // dipole size (d) double gridSpaceX,gridSpaceY,gridSpaceZ; // dipole sizes double rectScaleX,rectScaleY,rectScaleZ, maxRectScale; // relative dipole sizes (scales) and maximal one double dipvol; // dipole volume -double kd; // k*d=2*PI/dpl +doublecomplex kd; // k*d=2*PI/dpl double ka_eq; // volume-equivalent size parameter double inv_G; // inverse of equivalent cross section -double WaveNum; // wavenumber of incident light +doublecomplex WaveNum; // wavenumber of incident light - NOW MAY BE COMPLEX! double * restrict DipoleCoord; // vector to hold the coordinates of the dipoles double memory; // total memory usage in bytes double memPeak; // peak memory usage in bytes diff --git a/src/vars.h b/src/vars.h index e7d385b2..7b4099b2 100644 --- a/src/vars.h +++ b/src/vars.h @@ -32,8 +32,9 @@ // basic variables extern int boxX,boxY,boxZ; extern size_t boxXY; -extern double gridspace,gridSpaceX,gridSpaceY,gridSpaceZ,rectScaleX,rectScaleY,rectScaleZ,maxRectScale,dipvol,kd, - ka_eq,inv_G,WaveNum; +extern double gridspace,gridSpaceX,gridSpaceY,gridSpaceZ,rectScaleX,rectScaleY,rectScaleZ,maxRectScale,dipvol, + ka_eq,inv_G; +extern doublecomplex kd,WaveNum; extern double * restrict DipoleCoord; extern double memory,memPeak; From 09efd72e27a9601398bc5059492e05c4741e00e6 Mon Sep 17 00:00:00 2001 From: Alexander <54054998+Sunmosk@users.noreply.github.com> Date: Sat, 21 Nov 2020 02:13:47 +0700 Subject: [PATCH 43/80] Update crosssec.c --- src/crosssec.c | 28 ++++++++++++++++++++++------ 1 file changed, 22 insertions(+), 6 deletions(-) diff --git a/src/crosssec.c b/src/crosssec.c index b48a7d47..fe611763 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -812,15 +812,16 @@ void CalcField(doublecomplex ebuff[static restrict 3], // where to write calcula double ExtCross(const double * restrict incPol) // Calculate the Extinction cross-section { - doublecomplex ebuff[3]; + doublecomplex ebuff[3],escbuff[3]; doublecomplex sum; size_t i; if (beamtype==B_PLANE && !surface) { CalcField (ebuff,prop); - sum=crDotProd_Re(ebuff,incPol); // incPol is real, so no conjugate is needed + //sum=crDotProd_Re(ebuff,incPol); // incPol is real, so no conjugate is needed + sum=FOUR_PI*creal(crDotProd(ebuff,incPol)/WaveNum)/creal(WaveNum); // In case of complex WaveNum MyInnerProduct(&sum,double_type,1,&Timing_ScatQuanComm); - sum*=FOUR_PI/(WaveNum*WaveNum); + //sum*=FOUR_PI/(WaveNum*WaveNum); } /* more general formula; normalization is done assuming the unity amplitude of the electric field in the focal point * of the beam; It does not comply with ScatRelation SO. So SO is, effectively, replaced by DRAINE when calculating @@ -828,9 +829,24 @@ double ExtCross(const double * restrict incPol) */ else { sum=0; - for (i=0;i Date: Mon, 23 Nov 2020 21:25:49 +0700 Subject: [PATCH 44/80] Beta 0.000001 --- src/crosssec.c | 11 +++++++---- src/param.c | 3 +-- src/vars.c | 1 + src/vars.h | 1 + 4 files changed, 10 insertions(+), 6 deletions(-) diff --git a/src/crosssec.c b/src/crosssec.c index fe611763..f831bba4 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -46,6 +46,7 @@ extern doublecomplex * restrict expsX,* restrict expsY,* restrict expsZ; extern const double beam_center_0[3]; //extern doublecomplex eIncRefl[3],eIncTran[3]; // defined and initialized in param.c +extern doublecomplex abs_ref_index[MAX_NMAT]; extern const double incPolX_0[3],incPolY_0[3]; extern const enum scat ScatRelation; // defined and initialized in timing.c @@ -831,7 +832,7 @@ double ExtCross(const double * restrict incPol) sum=0; //for (i=0;i Date: Tue, 29 Dec 2020 20:33:14 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examples/Readme.txt create mode 100644 examples/refractive_index/Ag_JC.csv create mode 100644 examples/refractive_index/Ag_JHW.csv create mode 100644 examples/refractive_index/Ag_Palik.csv create mode 100644 examples/refractive_index/Au_JC.csv create mode 100644 examples/refractive_index/Au_JHW.csv create mode 100644 examples/refractive_index/Au_Palik.csv create mode 100644 examples/refractive_index/Cu_JC.csv create mode 100644 examples/refractive_index/Cu_JHW.csv create mode 100644 examples/refractive_index/Cu_Palik.csv create mode 100644 examples/refractive_index/Readme.txt delete mode 100644 misc/PAW/Readme.txt delete mode 100755 misc/PAW/run3.py diff --git a/examples/ADDAWrapper.py b/examples/ADDAWrapper.py new file mode 100755 index 00000000..20e41ab5 --- /dev/null +++ b/examples/ADDAWrapper.py @@ -0,0 +1,407 @@ +import os, shutil, re, csv, time, multiprocessing, tqdm, math +import numpy as np +import matplotlib.pyplot as plt +from matplotlib.ticker import AutoMinorLocator + +def label_for_plot(match): + if match[0] == 'P': + return match + ", eV$^{-1}$" + elif match[0] == 'C': + return match + ", nm$^2$" + elif match[0] == 'Q': + return match + else: + return match + +def print_log(string, dirname=False): + print(string) + if dirname != False: + with open(dirname + "/log.txt", 'a') as file: + file.write(string + "\n") + +def mp_range_read(mp_file,ev_min,ev_max): + mdata = np.genfromtxt(mp_file,delimiter=',') + mdata_slice = mdata[(mdata[:,0] <= ev_min),0] + ev_min_nearest = max(mdata_slice) if len(mdata_slice) != 0 else mdata[0,0] + mdata_slice = mdata[(mdata[:,0] >= ev_max),0] + ev_max_nearest = min(mdata_slice) if len(mdata_slice) != 0 else mdata[-1,0] + mdata = mdata[(mdata[:,0] >= ev_min_nearest) & (mdata[:,0] <= ev_max_nearest),:] + return mdata + +def mp_single_read(mp_file,ev): + mdata = np.genfromtxt(mp_file,delimiter=',') + mdata = min(mdata, key=lambda x: abs(x[0] - ev)) + return mdata + +def cmdline_construct(aw_parameters,adda_cmdlineargs): + cmdline = aw_parameters["adda_exec"] + for arg in adda_cmdlineargs: + if arg != "mh": + cmdline += f" -{arg} {adda_cmdlineargs[arg]}" + return cmdline + +def ev_to_nm(ev,mh): + return 1239.8419842361123824 / (ev * mh) + +def parse_value(file,match): + with open(file, "r") as file: + for line in file: + if match in line: + value = float(re.findall("[ \t][-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[0]) + break + return value + +def exec_cmdlines(cmdlines,parallel_procs): + pool = multiprocessing.Pool(parallel_procs) + result_list_tqdm = [] + for result in tqdm.tqdm(pool.imap(os.system, cmdlines, 1), total=len(cmdlines)): + result_list_tqdm.append(result) + return result_list_tqdm + +def spectrum_execute(aw_parameters,adda_cmdlineargs,dirname): + aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) + start_time = time.time() + shutil.rmtree(dirname, ignore_errors=True) + os.makedirs(dirname, exist_ok=True) + print_log("--- Spectrum: executing simulations",dirname) + if "lambda" in adda_cmdlineargs: + del adda_cmdlineargs["lambda"] + cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) + mp_file = aw_parameters["mp_file"] + ev_min, ev_max = aw_parameters["ev_range"] + mh = adda_cmdlineargs["mh"] + mdata = mp_range_read(mp_file,ev_min,ev_max) + print_log(f"{cmdline}",dirname) + print_log(f"mp_file: {mp_file}",dirname) + print_log(f"Varying energy from {mdata[0][0]} to {mdata[-1][0]} eV",dirname) + cmdlines = [] + for i in mdata: + cmdline_i = cmdline + cmdline_i += f" -dir {dirname}/{i[0]}" + cmdline_i += " -lambda %s" % ev_to_nm(i[0],mh) + cmdline_i += f" -m {i[1]/mh} {i[2]/mh}" + cmdline_i += " > /dev/null" + cmdlines.append(cmdline_i) + exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) + print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) + +def spectrum_collect(match,dirname): + evs = sorted([float(d.name) for d in os.scandir(dirname) if d.is_dir()]) + values = [] + for ev in evs: + values.append(parse_value(f"{dirname}/{ev}/CrossSec-Y",match)) + with open(f"{dirname}/{match}.csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerow(["ev",match]) + writer.writerows(zip(evs,values)) + print_log(f"Saved {dirname}/{match}.csv") + +def spectrum_plot(match,dirname): + data = np.genfromtxt(f"{dirname}/{match}.csv", delimiter=',')[1:] + plt.ion() + fig = plt.figure(constrained_layout=True) + ax = fig.add_subplot(1, 1, 1) + ax.plot(data[:,0], data[:,1], label=label_for_plot(match)) + ax.set_xlabel("eV") + ax.xaxis.set_minor_locator(AutoMinorLocator()) + ax.grid(which="both", axis="x", linestyle="dotted") + ax.legend() + plt.draw() + plt.pause(0.001) + fig.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') + print_log(f"Saved {dirname}/{match}.pdf") + +def extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): + aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) + start_time = time.time() + shutil.rmtree(dirname, ignore_errors=True) + os.makedirs(dirname, exist_ok=True) + print_log("--- Extrapolation: executing simulations",dirname) + mp_file = aw_parameters["mp_file"] + ev = aw_parameters["ev"] + mdata = mp_single_read(mp_file,ev) + mh = adda_cmdlineargs["mh"] + lam = ev_to_nm(ev,mh) + adda_cmdlineargs["lambda"] = lam + mre = mdata[1]/mh + mim = mdata[2]/mh + adda_cmdlineargs["m"] = f"{mre} {mim}" + m_abs = math.sqrt(mre**2 + mim**2) + size = adda_cmdlineargs["size"] + grid = adda_cmdlineargs["grid"] + y_min = (2*math.pi/lam)*(size/grid)*m_abs #y = k*d*|m| + y_max = 4*y_min + ys = np.exp(np.linspace(math.log(y_min), math.log(y_max), 9)) + grids = np.rint((2*math.pi/lam)*(size/ys)*m_abs).astype(np.int32) + del adda_cmdlineargs["grid"] + cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) + print_log(f"{cmdline}",dirname) + print_log(f"mp_file: {mp_file}",dirname) + print_log(f"ev = {mdata[0]}",dirname) + print_log(f"mp_re = {mdata[1]}",dirname) + print_log(f"mp_im = {mdata[2]}",dirname) + print_log(f"Varying grids: {grids}",dirname) + cmdlines = [] + for i in grids: + cmdline_i = cmdline + cmdline_i += f" -dir {dirname}/{i}" + cmdline_i += f" -grid {i}" + cmdline_i += " > /dev/null" + cmdlines.append(cmdline_i) + exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) + with open(f"{dirname}/adda_cmdlineargs.csv", 'w') as file: + writer = csv.writer(file) + for key, value in adda_cmdlineargs.items(): + writer.writerow([key, value]) + print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) + +def extrapolation_collect(match, dirname): + with open(f"{dirname}/adda_cmdlineargs.csv") as file: + reader = csv.reader(file) + adda_cmdlineargs = dict(reader) + mre = float(adda_cmdlineargs["m"].split(" ")[0]) + mim = float(adda_cmdlineargs["m"].split(" ")[1]) + m_abs = math.sqrt(mre**2 + mim**2) + grids = np.array(sorted([int(d.name) for d in os.scandir(dirname) if d.is_dir()])) + values = [] + for grid_i in grids: + values.append(parse_value(f"{dirname}/{grid_i}/CrossSec-Y",match)) + ys = (2*math.pi/float(adda_cmdlineargs["lambda"]))*(float(adda_cmdlineargs["size"])/grids)*m_abs #y = k*d*|m| + weights = ys**-3 + fit,cov = np.polyfit(ys, values, 2, w=weights, cov=True) + a = np.flip(fit) + error = 2*np.sqrt(np.flip(np.diag(cov))) + with open(f"{dirname}/{match}.csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerow(["grids","ys","values"]) + writer.writerows(zip(grids,ys,values)) + print(f"Saved to {dirname}/{match}.csv") + with open(f"{dirname}/{match}_fit.csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerow(["a[i]","error[i]"]) + writer.writerows(zip(a,error)) + print(f"Saved to {dirname}/{match}_fit.csv") + +def extrapolation_plot(match, dirname): + data = np.genfromtxt(f"{dirname}/{match}.csv",delimiter=',')[1:] + plt.ion() + fig = plt.figure(constrained_layout=True) + ax = fig.add_subplot(1, 1, 1) + ax.plot(data[:,1], data[:,2], label=label_for_plot(match), marker="o", linestyle="none") + ys_fitted = np.linspace(data[:,1][0],0,100) + results_fit = np.genfromtxt(f"{dirname}/{match}_fit.csv",delimiter=',')[1:] + a = results_fit[:,0] + error = results_fit[:,1] + points_fitted = a[0] + a[1]*ys_fitted + a[2]*ys_fitted**2 + ax.plot(ys_fitted, points_fitted, label=label_for_plot(match), color="black") + ax.errorbar(0, a[0], yerr=error[0], color="black", linestyle="", marker="s", capsize=3, barsabove=True, label = "Error bar") + ax.set_xlabel("y = kd|m|") + ax.legend() + plt.draw() + plt.pause(0.001) + plt.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') + print_log(f"Saved {dirname}/{match}.pdf") + +def spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): + aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) + start_time = time.time() + shutil.rmtree(dirname, ignore_errors=True) + os.makedirs(dirname,exist_ok=True) + print_log("--- Spectrum with extrapolation: executing simulations",dirname) + mp_file = aw_parameters["mp_file"] + ev_min, ev_max = aw_parameters["ev_range"] + mdata = mp_range_read(mp_file,ev_min,ev_max) + mh = adda_cmdlineargs["mh"] + size = adda_cmdlineargs["size"] + grid = adda_cmdlineargs["grid"] + ev = float(mdata[0][0]) + lam = ev_to_nm(ev,mh) + mre = float(mdata[0][1])/mh + mim = float(mdata[0][2])/mh + m_abs = math.sqrt(mre**2 + mim**2) + y_min = (2*math.pi/lam)*(size/grid)*m_abs #y = k*d*|m| + y_max = 4*y_min + ys = np.exp(np.linspace(math.log(y_min), math.log(y_max), 9)) + grids = np.rint((2*math.pi/lam)*(size/ys)*m_abs).astype(np.int32) #using same grids for all ev - they would not change + adda_cmdlineargs["lambda"] = lam + adda_cmdlineargs["m"] = f"{mre} {mim}" + with open(f"{dirname}/adda_cmdlineargs.csv", 'w') as file: + writer = csv.writer(file) + for key, value in adda_cmdlineargs.items(): + writer.writerow([key, value]) + del adda_cmdlineargs["lambda"] + del adda_cmdlineargs["m"] + del adda_cmdlineargs["grid"] + cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) + print_log(f"{cmdline}",dirname) + print_log(f"mp_file: {mp_file}",dirname) + print_log(f"Varying energy from {mdata[0][0]} to {mdata[-1][0]} eV",dirname) + print_log(f"Varying grids: {grids}",dirname) + cmdlines = [] + for grid_i in grids: + os.mkdir(f"{dirname}/{grid_i}") + for mdata_j in mdata: + cmdline_i = cmdline + cmdline_i += f" -dir {dirname}/{grid_i}/{mdata_j[0]}" + cmdline_i += f" -grid {grid_i}" + cmdline_i += " -lambda %s" % ev_to_nm(mdata_j[0],mh) + cmdline_i += f" -m {mdata_j[1]/mh} {mdata_j[2]/mh}" + cmdline_i += " > /dev/null" + cmdlines.append(cmdline_i) + exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) + print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) + +def spectrum_with_extrapolation_collect(match, dirname): + with open(f"{dirname}/adda_cmdlineargs.csv") as file: + reader = csv.reader(file) + adda_cmdlineargs = dict(reader) + mre = float(adda_cmdlineargs["m"].split(" ")[0]) + mim = float(adda_cmdlineargs["m"].split(" ")[1]) + m_abs = math.sqrt(mre**2 + mim**2) + grids = np.array(sorted([int(d.name) for d in os.scandir(dirname) if d.is_dir()])) + evs = sorted([float(d.name) for d in os.scandir(f"{dirname}/{grids[0]}") if d.is_dir()]) + ys = (2*math.pi/float(adda_cmdlineargs["lambda"]))*(float(adda_cmdlineargs["size"])/grids)*m_abs #y = k*d*|m| + weights = ys**-3 + fit_values = [] + fit_errors = [] + for ev_i in evs: + values = [] + for grid_j in grids: + values.append(parse_value(f"{dirname}/{grid_j}/{ev_i}/CrossSec-Y",match)) + fit,cov = np.polyfit(ys, values, 2, w=weights, cov=True) + a = np.flip(fit) + error = 2*np.sqrt(np.flip(np.diag(cov))) + fit_values.append(a[0]) + fit_errors.append(error[0]) + with open(f"{dirname}/{match}_fit.csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerow(["ev",match,"error"]) + writer.writerows(zip(evs,fit_values,fit_errors)) + print(f"Saved to {dirname}/{match}_fit.csv") + +def spectrum_with_extrapolation_plot(match,dirname): + # #Add exact Mie solution + # miedata = np.genfromtxt(f"Peels_mie.csv",delimiter=',') + # plt.plot(miedata[:,0], miedata[:,1], label="Peels_Mie", marker="o", markersize=3, color="red") + + data = np.genfromtxt(f"{dirname}/{match}_fit.csv",delimiter=',')[1:] + plt.ion() + fig = plt.figure(constrained_layout=True) + ax = fig.add_subplot(1, 1, 1) + ax.plot(data[:,0], data[:,1], label=label_for_plot(match), color="black") + ax.fill_between(data[:,0], data[:,1]-data[:,2], data[:,1]+data[:,2], label="error bar", color="blue", alpha=0.2) + ax.set_xlabel("eV") + ax.xaxis.set_minor_locator(AutoMinorLocator()) + ax.grid(which="both", axis="x", linestyle="dotted") + ax.legend() + plt.draw() + plt.pause(0.001) + plt.savefig(f"{dirname}/{match}_fit.pdf", bbox_inches='tight') + print_log(f"Saved {dirname}/{match}_fit.pdf") + +def scan_execute(aw_parameters,adda_cmdlineargs,dirname): + aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) + start_time = time.time() + shutil.rmtree(dirname, ignore_errors=True) + os.makedirs(dirname, exist_ok=True) + print_log("--- Scan: executing simulations",dirname) + mp_file = aw_parameters["mp_file"] + ev = aw_parameters["ev"] + mdata = mp_single_read(mp_file,ev) + mh = adda_cmdlineargs["mh"] + mre = mdata[1]/mh + mim = mdata[2]/mh + adda_cmdlineargs["lambda"] = ev_to_nm(ev,mh) + adda_cmdlineargs["m"] = f"{mre} {mim}" + size = adda_cmdlineargs["size"] + grid = adda_cmdlineargs["grid"] + x_left,x_right = aw_parameters["scan_x_range"] + y_bottom,y_top = aw_parameters["scan_y_range"] + step = aw_parameters["scan_step"] + #adjusting area so the points are exactly in the middle between the dipoles + d = size/grid #nm + print_log(f"dipole size = {d} nm",dirname) + odd = 0.5*(grid % 2) + left = math.floor(x_left/d + odd) - odd + right = math.ceil(x_right/d + odd) - odd + bottom = math.floor(y_bottom/d + odd) - odd + top = math.ceil(y_top/d + odd) - odd + x0s = np.linspace(left*d, right*d, round(right - left + 1))[0::step] + y0s = np.linspace(bottom*d, top*d, round(top - bottom + 1))[0::step] + # print(x0s) + # print(y0s) + beam_list = adda_cmdlineargs["beam"].split(" ") + del adda_cmdlineargs["beam"] + cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) + with open(f"{dirname}/adda_cmdlineargs.csv", 'w') as file: + writer = csv.writer(file) + for key, value in adda_cmdlineargs.items(): + writer.writerow([key, value]) + print_log(f"{cmdline}",dirname) + print_log(f"mp_file: {mp_file}",dirname) + print_log(f"ev = {ev}",dirname) + print_log(f"mp_re = {mdata[1]}",dirname) + print_log(f"mp_im = {mdata[2]}",dirname) + print_log(f"Varying (x_left,x_right) = ({left},{right}) dipole sizes",dirname) + print_log(f"Varying (y_bottom,y_top) = ({bottom},{top}) dipole sizes",dirname) + cmdlines = [] + for x0_i in x0s: + for y0_i in y0s: + cmdline_i = cmdline + cmdline_i += f" -dir {dirname}/{x0_i}_{y0_i}" + beam_list[2], beam_list[3] = str(x0_i), str(y0_i) + beam = (" ").join(beam_list) + cmdline_i += f" -beam {beam}" + cmdline_i += " > /dev/null" + cmdlines.append(cmdline_i) + exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) + print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) + +def scan_collect(match, dirname): + dirs = sorted([d.name for d in os.scandir(dirname) if d.is_dir()]) + xs = [] + ys = [] + values = [] + for dir_i in dirs: + xy = dir_i.split("_") + xs.append(float(xy[0])) + ys.append(float(xy[1])) + values.append(parse_value(f"{dirname}/{dir_i}/CrossSec-Y",match)) + with open(f"{dirname}/{match}.csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerow(["x","y",match]) + writer.writerows(zip(xs,ys,values)) + print(f"Saved to {dirname}/{match}.csv") + +def scan_plot(match,dirname): + with open(f"{dirname}/adda_cmdlineargs.csv") as file: + reader = csv.reader(file) + adda_cmdlineargs = dict(reader) + size = float(adda_cmdlineargs["size"]) + grid = float(adda_cmdlineargs["grid"]) + data = np.genfromtxt(f"{dirname}/{match}.csv",delimiter=',')[1:] + xs = data[:,0] + ys = data[:,1] + zs = data[:,2] + Nx = len(np.unique(xs)) + Ny = len(np.unique(ys)) + ind = np.lexsort((xs,ys)) + (x,y,z) = (xs[ind].reshape((Ny, Nx)),ys[ind].reshape((Ny, Nx)),zs[ind].reshape((Ny, Nx))) + # print(x) + # print(y) + # print(z) + plt.ion() + fig = plt.figure(constrained_layout=True) + ax = fig.add_subplot(1, 1, 1) + ax.set_aspect('equal') + d = size/grid + plt.imshow(z, extent=(min(xs)-d/2, max(xs)+d/2, min(ys)-d/2, max(ys)+d/2), origin="lower") + # plt.scatter(x, y, c=z, marker="s") # scatter is the most stable function for visualization, so use this for debugging + ax.set_xlabel("x$_0$, nm") + ax.set_ylabel("y$_0$, nm") + plt.colorbar().set_label(label_for_plot(match)) + plt.draw() + plt.pause(0.001) + plt.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') + print_log(f"Saved {dirname}/{match}_fit.pdf") + diff --git a/examples/EELS-sphere/extrapolation/10/CrossSec-Y b/examples/EELS-sphere/extrapolation/10/CrossSec-Y new file mode 100644 index 00000000..31ce8455 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/10/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.363597333e-24 +Qext = 7.449379622e-29 +Cabs = 1.224942159e-24 +Qabs = 6.691901592e-29 +Cenh = 1.3635973325E-24 +Crad = 1.3865517316E-25 + +EELS and Cathodoluminescence + +Peels = 2.7275231642E-03 +Pcl = 2.7734374921E-04 diff --git a/examples/EELS-sphere/extrapolation/10/log b/examples/EELS-sphere/extrapolation/10/log new file mode 100644 index 00000000..bf6dd523 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/10/log @@ -0,0 +1,179 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir extrapolation/10 -grid 10 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 0.14+1.14i +Dipoles/lambda: 22.96 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.392592694 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:-2000.003033+1243.871387i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0181613700E+00 - progress =-0.018161 +RE_002 = 9.9032592577E-01 + progress = 0.027339 +RE_003 = 1.0549949267E+00 - progress =-0.065301 +RE_004 = 1.1038559212E+00 - progress =-0.046314 +RE_005 = 9.4946276486E-01 + progress = 0.139867 +RE_006 = 9.1886604891E-01 + progress = 0.032225 +RE_007 = 7.7752736238E-01 + progress = 0.153819 +RE_008 = 7.6606693865E-01 + progress = 0.014740 +RE_009 = 6.4315601142E-01 + progress = 0.160444 +RE_010 = 6.1343535143E-01 + progress = 0.046211 +RE_011 = 6.0055218719E-01 + progress = 0.021002 +RE_012 = 6.0850700889E-01 - progress =-0.013246 +RE_013 = 4.4247689450E-01 + progress = 0.272848 +RE_014 = 3.9022968251E-01 + progress = 0.118079 +RE_015 = 3.5574267747E-01 + progress = 0.088376 +RE_016 = 3.1235950789E-01 + progress = 0.121951 +RE_017 = 2.9329841016E-01 + progress = 0.061023 +RE_018 = 2.6083778046E-01 + progress = 0.110674 +RE_019 = 2.5828185979E-01 + progress = 0.009799 +RE_020 = 2.4094889364E-01 + progress = 0.067109 +RE_021 = 2.2664525678E-01 + progress = 0.059364 +RE_022 = 1.9839209748E-01 + progress = 0.124658 +RE_023 = 1.8828587229E-01 + progress = 0.050941 +RE_024 = 1.7786560875E-01 + progress = 0.055343 +RE_025 = 1.5803686204E-01 + progress = 0.111482 +RE_026 = 1.3214867937E-01 + progress = 0.163811 +RE_027 = 1.2778500562E-01 + progress = 0.033021 +RE_028 = 8.2309488844E-02 + progress = 0.355875 +RE_029 = 7.8901774848E-02 + progress = 0.041401 +RE_030 = 7.9728837777E-02 - progress =-0.010482 +RE_031 = 7.7976813233E-02 + progress = 0.021975 +RE_032 = 7.4936208867E-02 + progress = 0.038994 +RE_033 = 7.5921892362E-02 - progress =-0.013154 +RE_034 = 7.7192584673E-02 - progress =-0.016737 +RE_035 = 7.2656425265E-02 + progress = 0.058764 +RE_036 = 7.1896119643E-02 + progress = 0.010464 +RE_037 = 6.3996355694E-02 + progress = 0.109877 +RE_038 = 5.9992176785E-02 + progress = 0.062569 +RE_039 = 5.6201210302E-02 + progress = 0.063191 +RE_040 = 5.5487725216E-02 + progress = 0.012695 +RE_041 = 5.5978750295E-02 - progress =-0.008849 +RE_042 = 5.6778954410E-02 - progress =-0.014295 +RE_043 = 5.0701630764E-02 + progress = 0.107035 +RE_044 = 4.6496492113E-02 + progress = 0.082939 +RE_045 = 3.5659920453E-02 + progress = 0.233062 +RE_046 = 3.3957370142E-02 + progress = 0.047744 +RE_047 = 3.3267495865E-02 + progress = 0.020316 +RE_048 = 3.2480247217E-02 + progress = 0.023664 +RE_049 = 3.0044424391E-02 + progress = 0.074994 +RE_050 = 2.5820859721E-02 + progress = 0.140577 +RE_051 = 2.2348288820E-02 + progress = 0.134487 +RE_052 = 1.7799422879E-02 + progress = 0.203544 +RE_053 = 1.7611296466E-02 + progress = 0.010569 +RE_054 = 1.4958126341E-02 + progress = 0.150652 +RE_055 = 1.4815827046E-02 + progress = 0.009513 +RE_056 = 1.3295433296E-02 + progress = 0.102620 +RE_057 = 1.1920205390E-02 + progress = 0.103436 +RE_058 = 1.1881610831E-02 + progress = 0.003238 +RE_059 = 9.4943603786E-03 + progress = 0.200920 +RE_060 = 9.3756327654E-03 + progress = 0.012505 +RE_061 = 9.0307206389E-03 + progress = 0.036788 +RE_062 = 9.0714601476E-03 - progress =-0.004511 +RE_063 = 9.0312216492E-03 -+ progress = 0.004436 +RE_064 = 6.2560833275E-03 + progress = 0.307283 +RE_065 = 5.9954550855E-03 + progress = 0.041660 +RE_066 = 4.2904372317E-03 + progress = 0.284385 +RE_067 = 4.2535867413E-03 + progress = 0.008589 +RE_068 = 1.6345037352E-03 + progress = 0.615735 +RE_069 = 1.3359370311E-03 + progress = 0.182665 +RE_070 = 1.1681204593E-03 + progress = 0.125617 +RE_071 = 9.9415134639E-04 + progress = 0.148931 +RE_072 = 9.2779902513E-04 + progress = 0.066743 +RE_073 = 8.2004167415E-04 + progress = 0.116143 +RE_074 = 7.5987402719E-04 + progress = 0.073371 +RE_075 = 6.8580901849E-04 + progress = 0.097470 +RE_076 = 6.0997565061E-04 + progress = 0.110575 +RE_077 = 6.0997333350E-04 + progress = 0.000004 +RE_078 = 6.0333816755E-04 + progress = 0.010878 +RE_079 = 5.9082469525E-04 + progress = 0.020740 +RE_080 = 5.6120980276E-04 + progress = 0.050125 +RE_081 = 5.8755457665E-04 - progress =-0.046943 +RE_082 = 5.7624483112E-04 -+ progress = 0.019249 +RE_083 = 4.8032655602E-04 + progress = 0.166454 +RE_084 = 3.6020807009E-04 + progress = 0.250077 +RE_085 = 3.5046138010E-04 + progress = 0.027058 +RE_086 = 3.4867218573E-04 + progress = 0.005105 +RE_087 = 3.1787392878E-04 + progress = 0.088330 +RE_088 = 2.9451315853E-04 + progress = 0.073491 +RE_089 = 2.6960264795E-04 + progress = 0.084582 +RE_090 = 2.3799539990E-04 + progress = 0.117236 +RE_091 = 2.1489800534E-04 + progress = 0.097050 +RE_092 = 1.8908433258E-04 + progress = 0.120121 +RE_093 = 1.7267359724E-04 + progress = 0.086791 +RE_094 = 1.3379521063E-04 + progress = 0.225155 +RE_095 = 1.2039115207E-04 + progress = 0.100183 +RE_096 = 1.0730958203E-04 + progress = 0.108659 +RE_097 = 9.8401025314E-05 + progress = 0.083017 +RE_098 = 9.8745597805E-05 - progress =-0.003502 +RE_099 = 1.0231518669E-04 - progress =-0.036149 +RE_100 = 6.7980119755E-05 + progress = 0.335581 +RE_101 = 5.6879580528E-05 + progress = 0.163291 +RE_102 = 5.3509253555E-05 + progress = 0.059254 +RE_103 = 4.5727240395E-05 + progress = 0.145433 +RE_104 = 4.4010318087E-05 + progress = 0.037547 +RE_105 = 3.4017182990E-05 + progress = 0.227063 +RE_106 = 2.7572688606E-05 + progress = 0.189448 +RE_107 = 2.8079701198E-05 - progress =-0.018388 +RE_108 = 2.8949025446E-05 - progress =-0.030959 +RE_109 = 2.8394623935E-05 -+ progress = 0.019151 +RE_110 = 2.8741460128E-05 - progress =-0.012215 +RE_111 = 2.7433095220E-05 + progress = 0.045522 +RE_112 = 2.5855017584E-05 + progress = 0.057525 +RE_113 = 2.6402492264E-05 - progress =-0.021175 +RE_114 = 1.4374288692E-05 + progress = 0.455571 +RE_115 = 1.3045625973E-05 + progress = 0.092433 +RE_116 = 9.2161190437E-06 + progress = 0.293547 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 116 +Total number of matrix-vector products: 116 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1906 +--Everything below is processor times-- +Total time: 0.1883 + Initialization time: 0.1040 + init interaction: 0.0000 + init Dmatrix: 0.0027 + FFT setup: 0.1006 + make particle: 0.0001 + Internal fields: 0.0838 + one solution: 0.0838 + matvec products: 0.0788 + incident beam: 0.0004 + init solver: 0.0008 + one iteration: 0.0004 + matvec products: 0.0004 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/extrapolation/11/CrossSec-Y b/examples/EELS-sphere/extrapolation/11/CrossSec-Y new file mode 100644 index 00000000..ffc58c93 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/11/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.556444795e-24 +Qext = 8.46998839e-29 +Cabs = 1.416157404e-24 +Qabs = 7.706561007e-29 +Cenh = 1.5564447955E-24 +Crad = 1.4028739151E-25 + +EELS and Cathodoluminescence + +Peels = 3.1132645482E-03 +Pcl = 2.8060857913E-04 diff --git a/examples/EELS-sphere/extrapolation/11/log b/examples/EELS-sphere/extrapolation/11/log new file mode 100644 index 00000000..3940267b --- /dev/null +++ b/examples/EELS-sphere/extrapolation/11/log @@ -0,0 +1,176 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir extrapolation/11 -grid 11 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 0.14+1.14i +Dipoles/lambda: 25.256 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.395296637 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:-1502.631881+934.5389833i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0399599249E+00 - progress =-0.039960 +RE_002 = 1.0231377782E+00 -+ progress = 0.016176 +RE_003 = 9.9781169306E-01 + progress = 0.024753 +RE_004 = 1.0400969864E+00 - progress =-0.042378 +RE_005 = 9.1434877144E-01 + progress = 0.120900 +RE_006 = 9.0750875406E-01 + progress = 0.007481 +RE_007 = 7.8309795055E-01 + progress = 0.137090 +RE_008 = 7.8432396987E-01 - progress =-0.001566 +RE_009 = 6.3063097301E-01 + progress = 0.195956 +RE_010 = 6.2133799645E-01 + progress = 0.014736 +RE_011 = 6.1839911518E-01 + progress = 0.004730 +RE_012 = 6.1335102625E-01 + progress = 0.008163 +RE_013 = 4.7681814742E-01 + progress = 0.222602 +RE_014 = 4.2920198647E-01 + progress = 0.099862 +RE_015 = 3.3620475336E-01 + progress = 0.216675 +RE_016 = 3.1639354289E-01 + progress = 0.058926 +RE_017 = 3.1665326376E-01 - progress =-0.000821 +RE_018 = 3.1364625205E-01 + progress = 0.009496 +RE_019 = 2.7841186021E-01 + progress = 0.112338 +RE_020 = 2.7728078640E-01 + progress = 0.004063 +RE_021 = 2.2374561557E-01 + progress = 0.193072 +RE_022 = 2.0406114558E-01 + progress = 0.087977 +RE_023 = 1.6320742486E-01 + progress = 0.200203 +RE_024 = 1.6561510522E-01 - progress =-0.014752 +RE_025 = 1.6891551387E-01 - progress =-0.019928 +RE_026 = 9.4333094465E-02 + progress = 0.441537 +RE_027 = 8.6724665066E-02 + progress = 0.080655 +RE_028 = 7.0849549047E-02 + progress = 0.183052 +RE_029 = 6.6103267054E-02 + progress = 0.066991 +RE_030 = 6.1031293426E-02 + progress = 0.076728 +RE_031 = 6.3974309270E-02 - progress =-0.048221 +RE_032 = 6.5127995282E-02 - progress =-0.018034 +RE_033 = 4.9735325381E-02 + progress = 0.236345 +RE_034 = 5.3717385439E-02 - progress =-0.080065 +RE_035 = 5.8662682194E-02 - progress =-0.092061 +RE_036 = 6.2316678394E-02 - progress =-0.062288 +RE_037 = 4.0829278499E-02 + progress = 0.344810 +RE_038 = 3.2857065269E-02 + progress = 0.195257 +RE_039 = 3.2046077313E-02 + progress = 0.024682 +RE_040 = 3.1635900130E-02 + progress = 0.012800 +RE_041 = 2.5335446908E-02 + progress = 0.199155 +RE_042 = 2.3670369863E-02 + progress = 0.065721 +RE_043 = 1.9214348097E-02 + progress = 0.188253 +RE_044 = 1.8380360447E-02 + progress = 0.043404 +RE_045 = 1.6705402133E-02 + progress = 0.091128 +RE_046 = 1.6864104868E-02 - progress =-0.009500 +RE_047 = 1.5733100201E-02 + progress = 0.067066 +RE_048 = 1.3540580588E-02 + progress = 0.139357 +RE_049 = 1.2470403179E-02 + progress = 0.079035 +RE_050 = 1.1740888558E-02 + progress = 0.058500 +RE_051 = 1.0837318829E-02 + progress = 0.076959 +RE_052 = 9.9783170277E-03 + progress = 0.079263 +RE_053 = 9.8196841986E-03 + progress = 0.015898 +RE_054 = 9.9117363063E-03 - progress =-0.009374 +RE_055 = 8.7507732576E-03 + progress = 0.117130 +RE_056 = 7.0443935920E-03 + progress = 0.194998 +RE_057 = 5.5524157153E-03 + progress = 0.211796 +RE_058 = 4.7092219785E-03 + progress = 0.151861 +RE_059 = 4.5920170527E-03 + progress = 0.024888 +RE_060 = 4.3475404309E-03 + progress = 0.053239 +RE_061 = 4.0193246933E-03 + progress = 0.075495 +RE_062 = 3.7837624380E-03 + progress = 0.058607 +RE_063 = 3.7117210509E-03 + progress = 0.019040 +RE_064 = 3.7040180600E-03 + progress = 0.002075 +RE_065 = 3.6554285158E-03 + progress = 0.013118 +RE_066 = 3.6064218428E-03 + progress = 0.013407 +RE_067 = 2.2210516886E-03 + progress = 0.384140 +RE_068 = 1.6063700783E-03 + progress = 0.276753 +RE_069 = 1.4715402698E-03 + progress = 0.083934 +RE_070 = 1.2798316923E-03 + progress = 0.130277 +RE_071 = 1.1091179385E-03 + progress = 0.133388 +RE_072 = 1.0106294465E-03 + progress = 0.088799 +RE_073 = 8.7848309998E-04 + progress = 0.130756 +RE_074 = 6.8502026333E-04 + progress = 0.220224 +RE_075 = 6.3807402564E-04 + progress = 0.068533 +RE_076 = 5.9812707525E-04 + progress = 0.062606 +RE_077 = 5.9730597212E-04 + progress = 0.001373 +RE_078 = 5.1484607428E-04 + progress = 0.138053 +RE_079 = 4.9531632705E-04 + progress = 0.037933 +RE_080 = 4.0904456172E-04 + progress = 0.174175 +RE_081 = 3.6019333005E-04 + progress = 0.119428 +RE_082 = 3.0686136487E-04 + progress = 0.148065 +RE_083 = 3.0577151735E-04 + progress = 0.003552 +RE_084 = 2.5877266167E-04 + progress = 0.153706 +RE_085 = 2.5787493558E-04 + progress = 0.003469 +RE_086 = 2.2407488809E-04 + progress = 0.131071 +RE_087 = 2.1027724183E-04 + progress = 0.061576 +RE_088 = 1.7221302229E-04 + progress = 0.181019 +RE_089 = 1.7276492678E-04 - progress =-0.003205 +RE_090 = 1.4255959002E-04 + progress = 0.174835 +RE_091 = 1.3897592898E-04 + progress = 0.025138 +RE_092 = 1.0729897400E-04 + progress = 0.227931 +RE_093 = 1.0401361977E-04 + progress = 0.030619 +RE_094 = 8.3988488643E-05 + progress = 0.192524 +RE_095 = 8.4765334062E-05 - progress =-0.009249 +RE_096 = 7.7437252317E-05 + progress = 0.086451 +RE_097 = 6.9210735542E-05 + progress = 0.106235 +RE_098 = 5.3985240571E-05 + progress = 0.219987 +RE_099 = 5.4114092173E-05 - progress =-0.002387 +RE_100 = 5.3665899797E-05 + progress = 0.008282 +RE_101 = 5.3941927915E-05 - progress =-0.005143 +RE_102 = 4.0395501347E-05 + progress = 0.251130 +RE_103 = 3.7451040979E-05 + progress = 0.072891 +RE_104 = 3.0966279733E-05 + progress = 0.173153 +RE_105 = 2.4053276941E-05 + progress = 0.223243 +RE_106 = 2.0560223931E-05 + progress = 0.145222 +RE_107 = 2.0180279132E-05 + progress = 0.018480 +RE_108 = 2.0531830103E-05 - progress =-0.017421 +RE_109 = 1.6386661247E-05 + progress = 0.201890 +RE_110 = 1.4548501176E-05 + progress = 0.112174 +RE_111 = 1.3087295272E-05 + progress = 0.100437 +RE_112 = 1.2514681317E-05 + progress = 0.043753 +RE_113 = 9.9131016476E-06 + progress = 0.207882 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 113 +Total number of matrix-vector products: 113 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.2036 +--Everything below is processor times-- +Total time: 0.1990 + Initialization time: 0.0261 + init interaction: 0.0000 + init Dmatrix: 0.0056 + FFT setup: 0.0199 + make particle: 0.0001 + Internal fields: 0.1721 + one solution: 0.1721 + matvec products: 0.1657 + incident beam: 0.0005 + init solver: 0.0011 + one iteration: 0.0019 + matvec products: 0.0018 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/extrapolation/13/CrossSec-Y b/examples/EELS-sphere/extrapolation/13/CrossSec-Y new file mode 100644 index 00000000..01da4e74 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/13/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.517743789e-24 +Qext = 8.401508696e-29 +Cabs = 1.371460929e-24 +Qabs = 7.591756264e-29 +Cenh = 1.5177437891E-24 +Crad = 1.4628286051E-25 + +EELS and Cathodoluminescence + +Peels = 3.0358532121E-03 +Pcl = 2.9260096148E-04 diff --git a/examples/EELS-sphere/extrapolation/13/log b/examples/EELS-sphere/extrapolation/13/log new file mode 100644 index 00000000..c6fbef5b --- /dev/null +++ b/examples/EELS-sphere/extrapolation/13/log @@ -0,0 +1,182 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir extrapolation/13 -grid 13 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 0.14+1.14i +Dipoles/lambda: 29.848 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.383444324 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:-910.3336519+566.1681324i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.9710299819E-01 + progress = 0.002897 +RE_002 = 1.0098211555E+00 - progress =-0.012755 +RE_003 = 1.0799000955E+00 - progress =-0.069397 +RE_004 = 1.1321934909E+00 - progress =-0.048424 +RE_005 = 9.8808122466E-01 + progress = 0.127286 +RE_006 = 9.6779830062E-01 + progress = 0.020528 +RE_007 = 8.5051993998E-01 + progress = 0.121181 +RE_008 = 8.4171817414E-01 + progress = 0.010349 +RE_009 = 6.6772049949E-01 + progress = 0.206717 +RE_010 = 5.8882095625E-01 + progress = 0.118163 +RE_011 = 5.3458803817E-01 + progress = 0.092104 +RE_012 = 4.9705626730E-01 + progress = 0.070207 +RE_013 = 4.7643881165E-01 + progress = 0.041479 +RE_014 = 4.5488581064E-01 + progress = 0.045238 +RE_015 = 3.8924992219E-01 + progress = 0.144291 +RE_016 = 3.4192722450E-01 + progress = 0.121574 +RE_017 = 3.2018458395E-01 + progress = 0.063589 +RE_018 = 2.9580013266E-01 + progress = 0.076157 +RE_019 = 2.8172343914E-01 + progress = 0.047589 +RE_020 = 2.6289751355E-01 + progress = 0.066824 +RE_021 = 2.6325672521E-01 - progress =-0.001366 +RE_022 = 2.3042262184E-01 + progress = 0.124723 +RE_023 = 1.9174244692E-01 + progress = 0.167866 +RE_024 = 1.7774531679E-01 + progress = 0.073000 +RE_025 = 1.4653434890E-01 + progress = 0.175594 +RE_026 = 1.3888291044E-01 + progress = 0.052216 +RE_027 = 1.2121594382E-01 + progress = 0.127208 +RE_028 = 1.1425132370E-01 + progress = 0.057456 +RE_029 = 8.4920632454E-02 + progress = 0.256721 +RE_030 = 8.0258152112E-02 + progress = 0.054904 +RE_031 = 7.9010743167E-02 + progress = 0.015542 +RE_032 = 7.6070399190E-02 + progress = 0.037214 +RE_033 = 7.6341936524E-02 - progress =-0.003570 +RE_034 = 7.5254717906E-02 + progress = 0.014241 +RE_035 = 7.4706001187E-02 + progress = 0.007291 +RE_036 = 5.9613517745E-02 + progress = 0.202025 +RE_037 = 5.3957675925E-02 + progress = 0.094875 +RE_038 = 4.7014027317E-02 + progress = 0.128687 +RE_039 = 4.5140006703E-02 + progress = 0.039861 +RE_040 = 4.2648747408E-02 + progress = 0.055190 +RE_041 = 4.1621076165E-02 + progress = 0.024096 +RE_042 = 4.0614445164E-02 + progress = 0.024186 +RE_043 = 3.4575480659E-02 + progress = 0.148690 +RE_044 = 3.3328437106E-02 + progress = 0.036067 +RE_045 = 2.5487510788E-02 + progress = 0.235262 +RE_046 = 2.3436432296E-02 + progress = 0.080474 +RE_047 = 2.2257358601E-02 + progress = 0.050309 +RE_048 = 2.2100230266E-02 + progress = 0.007060 +RE_049 = 2.2269708784E-02 - progress =-0.007669 +RE_050 = 2.2122174186E-02 -+ progress = 0.006625 +RE_051 = 2.1357887659E-02 + progress = 0.034548 +RE_052 = 2.0756498415E-02 + progress = 0.028158 +RE_053 = 1.7630381792E-02 + progress = 0.150609 +RE_054 = 1.5116266572E-02 + progress = 0.142601 +RE_055 = 1.2468919977E-02 + progress = 0.175132 +RE_056 = 9.5151121437E-03 + progress = 0.236894 +RE_057 = 9.1541014558E-03 + progress = 0.037941 +RE_058 = 8.2585877805E-03 + progress = 0.097826 +RE_059 = 8.3555172225E-03 - progress =-0.011737 +RE_060 = 7.6841336751E-03 + progress = 0.080352 +RE_061 = 7.2088941625E-03 + progress = 0.061847 +RE_062 = 6.8914230169E-03 + progress = 0.044039 +RE_063 = 6.0178042329E-03 + progress = 0.126769 +RE_064 = 5.3637393901E-03 + progress = 0.108688 +RE_065 = 5.1703850371E-03 + progress = 0.036048 +RE_066 = 4.1279013666E-03 + progress = 0.201626 +RE_067 = 3.6917022513E-03 + progress = 0.105671 +RE_068 = 2.7854955176E-03 + progress = 0.245471 +RE_069 = 2.7480354011E-03 + progress = 0.013448 +RE_070 = 2.4982372149E-03 + progress = 0.090901 +RE_071 = 2.6064953554E-03 - progress =-0.043334 +RE_072 = 2.2548095823E-03 + progress = 0.134927 +RE_073 = 2.0400300602E-03 + progress = 0.095254 +RE_074 = 1.9385305610E-03 + progress = 0.049754 +RE_075 = 1.5386947103E-03 + progress = 0.206257 +RE_076 = 1.2575555421E-03 + progress = 0.182713 +RE_077 = 8.7943125202E-04 + progress = 0.300682 +RE_078 = 7.2343570302E-04 + progress = 0.177382 +RE_079 = 7.3697592603E-04 - progress =-0.018717 +RE_080 = 7.4745865691E-04 - progress =-0.014224 +RE_081 = 7.4310281235E-04 -+ progress = 0.005828 +RE_082 = 7.5649813940E-04 - progress =-0.018026 +RE_083 = 6.1145385392E-04 + progress = 0.191731 +RE_084 = 3.6655355364E-04 + progress = 0.400521 +RE_085 = 3.2992604167E-04 + progress = 0.099924 +RE_086 = 2.6725006698E-04 + progress = 0.189970 +RE_087 = 2.6829488916E-04 - progress =-0.003910 +RE_088 = 2.5645191487E-04 + progress = 0.044142 +RE_089 = 2.3266564115E-04 + progress = 0.092751 +RE_090 = 2.3727215169E-04 - progress =-0.019799 +RE_091 = 2.4676963252E-04 - progress =-0.040028 +RE_092 = 1.6835857374E-04 + progress = 0.317750 +RE_093 = 1.3796983805E-04 + progress = 0.180500 +RE_094 = 1.1337126011E-04 + progress = 0.178290 +RE_095 = 1.1007409128E-04 + progress = 0.029083 +RE_096 = 1.0510508384E-04 + progress = 0.045142 +RE_097 = 1.0132334180E-04 + progress = 0.035981 +RE_098 = 9.8669267944E-05 + progress = 0.026194 +RE_099 = 8.8627823698E-05 + progress = 0.101769 +RE_100 = 8.7102761907E-05 + progress = 0.017207 +RE_101 = 7.9249133511E-05 + progress = 0.090165 +RE_102 = 7.6653890314E-05 + progress = 0.032748 +RE_103 = 6.1287652368E-05 + progress = 0.200463 +RE_104 = 5.5355937933E-05 + progress = 0.096785 +RE_105 = 5.3043287309E-05 + progress = 0.041778 +RE_106 = 4.9375666627E-05 + progress = 0.069144 +RE_107 = 4.4163491525E-05 + progress = 0.105562 +RE_108 = 3.7278914601E-05 + progress = 0.155888 +RE_109 = 3.4088985339E-05 + progress = 0.085569 +RE_110 = 3.1506113047E-05 + progress = 0.075769 +RE_111 = 2.7581790893E-05 + progress = 0.124557 +RE_112 = 2.3063590584E-05 + progress = 0.163811 +RE_113 = 1.7902302919E-05 + progress = 0.223785 +RE_114 = 1.7701627057E-05 + progress = 0.011209 +RE_115 = 1.7716176928E-05 - progress =-0.000822 +RE_116 = 1.5345465306E-05 + progress = 0.133816 +RE_117 = 1.1344513040E-05 + progress = 0.260725 +RE_118 = 1.1085692218E-05 + progress = 0.022815 +RE_119 = 9.0801181220E-06 + progress = 0.180916 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 119 +Total number of matrix-vector products: 119 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.3321 +--Everything below is processor times-- +Total time: 0.3221 + Initialization time: 0.0318 + init interaction: 0.0000 + init Dmatrix: 0.0049 + FFT setup: 0.0261 + make particle: 0.0002 + Internal fields: 0.2895 + one solution: 0.2895 + matvec products: 0.2794 + incident beam: 0.0009 + init solver: 0.0028 + one iteration: 0.0028 + matvec products: 0.0027 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/extrapolation/16/CrossSec-Y b/examples/EELS-sphere/extrapolation/16/CrossSec-Y new file mode 100644 index 00000000..c3afc2c3 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/16/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.614241209e-24 +Qext = 9.046817235e-29 +Cabs = 1.464362029e-24 +Qabs = 8.206837716e-29 +Cenh = 1.6142412093E-24 +Crad = 1.4987918057E-25 + +EELS and Cathodoluminescence + +Peels = 3.2288712993E-03 +Pcl = 2.9979446796E-04 diff --git a/examples/EELS-sphere/extrapolation/16/log b/examples/EELS-sphere/extrapolation/16/log new file mode 100644 index 00000000..0a399309 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/16/log @@ -0,0 +1,191 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir extrapolation/16 -grid 16 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.2265728183E-01 + progress = 0.077343 +RE_002 = 9.5953760029E-01 - progress =-0.039972 +RE_003 = 9.9854315711E-01 - progress =-0.040650 +RE_004 = 1.0544953449E+00 - progress =-0.056034 +RE_005 = 9.2627774138E-01 -+ progress = 0.121591 +RE_006 = 9.0780150589E-01 + progress = 0.019947 +RE_007 = 8.7373088401E-01 + progress = 0.037531 +RE_008 = 8.5369760221E-01 + progress = 0.022928 +RE_009 = 7.6913083630E-01 + progress = 0.099059 +RE_010 = 7.4828700828E-01 + progress = 0.027100 +RE_011 = 6.9509223483E-01 + progress = 0.071089 +RE_012 = 5.9091039096E-01 + progress = 0.149882 +RE_013 = 5.4788631327E-01 + progress = 0.072810 +RE_014 = 5.1216648113E-01 + progress = 0.065196 +RE_015 = 4.8996070310E-01 + progress = 0.043357 +RE_016 = 4.0472441169E-01 + progress = 0.173966 +RE_017 = 3.8286367514E-01 + progress = 0.054014 +RE_018 = 3.0575305778E-01 + progress = 0.201405 +RE_019 = 2.9933622754E-01 + progress = 0.020987 +RE_020 = 2.9847873015E-01 + progress = 0.002865 +RE_021 = 2.9266502546E-01 + progress = 0.019478 +RE_022 = 2.8716037504E-01 + progress = 0.018809 +RE_023 = 2.7420029259E-01 + progress = 0.045132 +RE_024 = 2.7520649654E-01 - progress =-0.003670 +RE_025 = 2.5550446136E-01 + progress = 0.071590 +RE_026 = 2.5379019638E-01 + progress = 0.006709 +RE_027 = 2.1645703845E-01 + progress = 0.147102 +RE_028 = 1.9190814376E-01 + progress = 0.113412 +RE_029 = 1.6916398838E-01 + progress = 0.118516 +RE_030 = 1.4774820994E-01 + progress = 0.126598 +RE_031 = 1.4455008372E-01 + progress = 0.021646 +RE_032 = 9.4175794171E-02 + progress = 0.348490 +RE_033 = 7.3322788793E-02 + progress = 0.221426 +RE_034 = 6.7124756366E-02 + progress = 0.084531 +RE_035 = 6.5255949167E-02 + progress = 0.027841 +RE_036 = 5.7198094108E-02 + progress = 0.123481 +RE_037 = 5.6101443287E-02 + progress = 0.019173 +RE_038 = 5.7569033705E-02 - progress =-0.026160 +RE_039 = 5.6943653556E-02 -+ progress = 0.010863 +RE_040 = 5.3726824993E-02 + progress = 0.056491 +RE_041 = 5.2773333908E-02 + progress = 0.017747 +RE_042 = 5.2174440755E-02 + progress = 0.011348 +RE_043 = 5.0656351898E-02 + progress = 0.029096 +RE_044 = 5.1535764403E-02 - progress =-0.017360 +RE_045 = 5.1993426623E-02 - progress =-0.008880 +RE_046 = 4.2795642460E-02 + progress = 0.176903 +RE_047 = 3.7280885096E-02 + progress = 0.128863 +RE_048 = 2.4874751338E-02 + progress = 0.332775 +RE_049 = 2.1820519851E-02 + progress = 0.122784 +RE_050 = 2.1000086531E-02 + progress = 0.037599 +RE_051 = 1.7951573973E-02 + progress = 0.145167 +RE_052 = 1.1920902832E-02 + progress = 0.335941 +RE_053 = 1.0722279480E-02 + progress = 0.100548 +RE_054 = 8.9127750327E-03 + progress = 0.168761 +RE_055 = 8.8938243001E-03 + progress = 0.002126 +RE_056 = 7.4745204074E-03 + progress = 0.159583 +RE_057 = 7.5021065303E-03 - progress =-0.003691 +RE_058 = 7.0288267507E-03 + progress = 0.063086 +RE_059 = 7.0669557749E-03 - progress =-0.005425 +RE_060 = 6.5701147585E-03 + progress = 0.070305 +RE_061 = 6.5991669533E-03 - progress =-0.004422 +RE_062 = 6.2206844413E-03 + progress = 0.057353 +RE_063 = 6.1844473490E-03 + progress = 0.005825 +RE_064 = 5.9602884320E-03 + progress = 0.036246 +RE_065 = 4.9711196084E-03 + progress = 0.165960 +RE_066 = 4.0174673533E-03 + progress = 0.191839 +RE_067 = 3.5014796901E-03 + progress = 0.128436 +RE_068 = 2.5040581763E-03 + progress = 0.284857 +RE_069 = 2.2680239660E-03 + progress = 0.094261 +RE_070 = 1.9344758927E-03 + progress = 0.147065 +RE_071 = 1.7826771076E-03 + progress = 0.078470 +RE_072 = 1.5566263284E-03 + progress = 0.126804 +RE_073 = 1.1852680957E-03 + progress = 0.238566 +RE_074 = 1.2209600704E-03 - progress =-0.030113 +RE_075 = 1.1327682099E-03 + progress = 0.072232 +RE_076 = 1.0971368005E-03 + progress = 0.031455 +RE_077 = 1.0707075393E-03 + progress = 0.024089 +RE_078 = 1.0167344856E-03 + progress = 0.050409 +RE_079 = 1.0052187799E-03 + progress = 0.011326 +RE_080 = 7.5050823533E-04 + progress = 0.253388 +RE_081 = 7.3596339244E-04 + progress = 0.019380 +RE_082 = 5.2454649775E-04 + progress = 0.287266 +RE_083 = 4.9832702505E-04 + progress = 0.049985 +RE_084 = 4.6493788781E-04 + progress = 0.067002 +RE_085 = 4.7275487914E-04 - progress =-0.016813 +RE_086 = 4.4060693741E-04 + progress = 0.068001 +RE_087 = 4.1013724690E-04 + progress = 0.069154 +RE_088 = 3.6727318987E-04 + progress = 0.104511 +RE_089 = 3.4870556498E-04 + progress = 0.050555 +RE_090 = 3.2052524193E-04 + progress = 0.080814 +RE_091 = 2.5833637935E-04 + progress = 0.194022 +RE_092 = 2.3811284031E-04 + progress = 0.078284 +RE_093 = 2.0233143237E-04 + progress = 0.150271 +RE_094 = 1.8070677999E-04 + progress = 0.106877 +RE_095 = 1.5764533891E-04 + progress = 0.127618 +RE_096 = 1.5349817991E-04 + progress = 0.026307 +RE_097 = 1.1922309007E-04 + progress = 0.223293 +RE_098 = 1.0745340935E-04 + progress = 0.098720 +RE_099 = 8.5955415943E-05 + progress = 0.200068 +RE_100 = 7.1065437116E-05 + progress = 0.173229 +RE_101 = 5.9100271486E-05 + progress = 0.168368 +RE_102 = 5.0063297841E-05 + progress = 0.152909 +RE_103 = 4.7025180157E-05 + progress = 0.060686 +RE_104 = 4.8073968368E-05 - progress =-0.022303 +RE_105 = 4.9372738784E-05 - progress =-0.027016 +RE_106 = 4.1293440270E-05 + progress = 0.163639 +RE_107 = 3.8229771184E-05 + progress = 0.074193 +RE_108 = 3.2785930318E-05 + progress = 0.142398 +RE_109 = 2.8645654921E-05 + progress = 0.126282 +RE_110 = 2.6151709012E-05 + progress = 0.087062 +RE_111 = 2.2499862272E-05 + progress = 0.139641 +RE_112 = 2.0929854901E-05 + progress = 0.069779 +RE_113 = 2.0191251243E-05 + progress = 0.035289 +RE_114 = 1.8474680724E-05 + progress = 0.085016 +RE_115 = 1.7213445005E-05 + progress = 0.068268 +RE_116 = 1.6166214490E-05 + progress = 0.060838 +RE_117 = 1.5809560440E-05 + progress = 0.022062 +RE_118 = 1.5497403597E-05 + progress = 0.019745 +RE_119 = 1.5135762477E-05 + progress = 0.023336 +RE_120 = 1.5235322023E-05 - progress =-0.006578 +RE_121 = 1.5094611989E-05 + progress = 0.009236 +RE_122 = 1.5023983321E-05 + progress = 0.004679 +RE_123 = 1.4466820593E-05 + progress = 0.037085 +RE_124 = 1.4283937063E-05 + progress = 0.012642 +RE_125 = 1.3721871056E-05 + progress = 0.039350 +RE_126 = 1.1291186607E-05 + progress = 0.177139 +RE_127 = 1.0336502740E-05 + progress = 0.084551 +RE_128 = 8.6186159404E-06 + progress = 0.166196 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 128 +Total number of matrix-vector products: 128 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4649 +--Everything below is processor times-- +Total time: 0.4540 + Initialization time: 0.0893 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.0819 + make particle: 0.0002 + Internal fields: 0.3639 + one solution: 0.3639 + matvec products: 0.3450 + incident beam: 0.0019 + init solver: 0.0037 + one iteration: 0.0032 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/extrapolation/4/CrossSec-Y b/examples/EELS-sphere/extrapolation/4/CrossSec-Y new file mode 100644 index 00000000..f9a79db9 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/4/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 5.573937471e-25 +Qext = 3.252685734e-29 +Cabs = 4.834225284e-25 +Qabs = 2.82102476e-29 +Cenh = 5.5739374707E-25 +Crad = 7.3971218641E-26 + +EELS and Cathodoluminescence + +Peels = 1.1149217738E-03 +Pcl = 1.4796025741E-04 diff --git a/examples/EELS-sphere/extrapolation/4/log b/examples/EELS-sphere/extrapolation/4/log new file mode 100644 index 00000000..5577eef6 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/4/log @@ -0,0 +1,100 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir extrapolation/4 -grid 4 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 0.14+1.14i +Dipoles/lambda: 9.18401 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.347414101 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:-31250.0474+19435.49042i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0367964862E+00 - progress =-0.036796 +RE_002 = 1.0192379206E+00 -+ progress = 0.016935 +RE_003 = 8.7262747124E-01 + progress = 0.143843 +RE_004 = 8.3917425118E-01 + progress = 0.038336 +RE_005 = 6.5723436557E-01 + progress = 0.216808 +RE_006 = 6.5177602056E-01 + progress = 0.008305 +RE_007 = 5.8079953603E-01 + progress = 0.108897 +RE_008 = 5.6476738784E-01 + progress = 0.027604 +RE_009 = 4.3563054010E-01 + progress = 0.228655 +RE_010 = 4.3251411784E-01 + progress = 0.007154 +RE_011 = 4.1381516113E-01 + progress = 0.043233 +RE_012 = 4.0309970151E-01 + progress = 0.025894 +RE_013 = 2.7858556951E-01 + progress = 0.308892 +RE_014 = 2.8614468730E-01 - progress =-0.027134 +RE_015 = 1.4164441639E-01 + progress = 0.504990 +RE_016 = 1.3856922870E-01 + progress = 0.021711 +RE_017 = 1.1937133310E-01 + progress = 0.138544 +RE_018 = 1.0957001656E-01 + progress = 0.082108 +RE_019 = 1.0825129217E-01 + progress = 0.012035 +RE_020 = 9.8482955517E-02 + progress = 0.090238 +RE_021 = 7.7774911146E-02 + progress = 0.210270 +RE_022 = 5.9138192237E-02 + progress = 0.239624 +RE_023 = 5.2265288023E-02 + progress = 0.116218 +RE_024 = 4.9971380729E-02 + progress = 0.043890 +RE_025 = 5.0877874485E-02 - progress =-0.018140 +RE_026 = 5.0543459986E-02 -+ progress = 0.006573 +RE_027 = 5.0561069656E-02 - progress =-0.000348 +RE_028 = 3.1784722606E-02 + progress = 0.371360 +RE_029 = 1.1523236046E-02 + progress = 0.637460 +RE_030 = 1.1990740342E-02 - progress =-0.040571 +RE_031 = 2.7310897269E-03 + progress = 0.772233 +RE_032 = 2.0761719134E-03 + progress = 0.239801 +RE_033 = 2.7388447437E-04 + progress = 0.868082 +RE_034 = 1.5215261664E-04 + progress = 0.444464 +RE_035 = 1.2702402664E-04 + progress = 0.165154 +RE_036 = 1.6244735922E-05 + progress = 0.872113 +RE_037 = 1.7313947456E-07 + progress = 0.989342 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 37 +Total number of matrix-vector products: 37 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0129 +--Everything below is processor times-- +Total time: 0.0128 + Initialization time: 0.0111 + init interaction: 0.0000 + init Dmatrix: 0.0010 + FFT setup: 0.0097 + make particle: 0.0000 + Internal fields: 0.0012 + one solution: 0.0012 + matvec products: 0.0010 + incident beam: 0.0000 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0002 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/extrapolation/5/CrossSec-Y b/examples/EELS-sphere/extrapolation/5/CrossSec-Y new file mode 100644 index 00000000..17ad6b0a --- /dev/null +++ b/examples/EELS-sphere/extrapolation/5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.431454174e-24 +Qext = 7.027283276e-29 +Cabs = 1.240406051e-24 +Qabs = 6.089391373e-29 +Cenh = 1.4314541739E-24 +Crad = 1.9104812309E-25 + +EELS and Cathodoluminescence + +Peels = 2.8632531941E-03 +Pcl = 3.8214227086E-04 diff --git a/examples/EELS-sphere/extrapolation/5/log b/examples/EELS-sphere/extrapolation/5/log new file mode 100644 index 00000000..34616d50 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/5/log @@ -0,0 +1,145 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir extrapolation/5 -grid 5 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 0.14+1.14i +Dipoles/lambda: 11.48 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.469048346 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:-16000.02427+9950.971095i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0015292562E+00 - progress =-0.001529 +RE_002 = 9.5180140980E-01 + progress = 0.049652 +RE_003 = 9.8277664564E-01 - progress =-0.032544 +RE_004 = 1.0174181103E+00 - progress =-0.035249 +RE_005 = 8.4557408894E-01 + progress = 0.168902 +RE_006 = 8.6605929733E-01 - progress =-0.024226 +RE_007 = 6.9874761055E-01 + progress = 0.193187 +RE_008 = 6.8866570860E-01 + progress = 0.014429 +RE_009 = 6.3824033781E-01 + progress = 0.073222 +RE_010 = 6.2097837067E-01 + progress = 0.027046 +RE_011 = 5.1486556702E-01 + progress = 0.170880 +RE_012 = 5.1731189963E-01 - progress =-0.004751 +RE_013 = 4.9625384102E-01 + progress = 0.040707 +RE_014 = 4.7245663974E-01 + progress = 0.047954 +RE_015 = 4.5797526450E-01 + progress = 0.030651 +RE_016 = 4.2873489159E-01 + progress = 0.063847 +RE_017 = 2.6592605691E-01 + progress = 0.379742 +RE_018 = 2.7464470582E-01 - progress =-0.032786 +RE_019 = 2.5894552726E-01 + progress = 0.057162 +RE_020 = 2.5019640181E-01 + progress = 0.033788 +RE_021 = 2.4519950109E-01 + progress = 0.019972 +RE_022 = 2.3041932029E-01 + progress = 0.060278 +RE_023 = 1.3346185076E-01 + progress = 0.420787 +RE_024 = 1.2497674139E-01 + progress = 0.063577 +RE_025 = 1.0407734655E-01 + progress = 0.167226 +RE_026 = 9.3930413835E-02 + progress = 0.097494 +RE_027 = 7.4746618942E-02 + progress = 0.204234 +RE_028 = 7.1473541652E-02 + progress = 0.043789 +RE_029 = 7.1860025592E-02 - progress =-0.005407 +RE_030 = 7.2845451240E-02 - progress =-0.013713 +RE_031 = 7.2962628412E-02 - progress =-0.001609 +RE_032 = 7.2020990055E-02 -+ progress = 0.012906 +RE_033 = 7.0530426493E-02 + progress = 0.020696 +RE_034 = 6.8596324138E-02 + progress = 0.027422 +RE_035 = 6.3583532119E-02 + progress = 0.073077 +RE_036 = 6.3596422675E-02 - progress =-0.000203 +RE_037 = 5.9765531980E-02 + progress = 0.060238 +RE_038 = 5.0894308111E-02 + progress = 0.148434 +RE_039 = 5.2177065522E-02 - progress =-0.025204 +RE_040 = 3.9903082754E-02 + progress = 0.235237 +RE_041 = 3.4961328665E-02 + progress = 0.123844 +RE_042 = 3.0832696676E-02 + progress = 0.118091 +RE_043 = 2.6078313837E-02 + progress = 0.154199 +RE_044 = 2.2225456192E-02 + progress = 0.147742 +RE_045 = 2.1240918419E-02 + progress = 0.044298 +RE_046 = 2.1383451997E-02 - progress =-0.006710 +RE_047 = 8.6799366579E-03 + progress = 0.594082 +RE_048 = 7.5350416017E-03 + progress = 0.131901 +RE_049 = 5.0541360054E-03 + progress = 0.329249 +RE_050 = 4.2579376235E-03 + progress = 0.157534 +RE_051 = 4.5251957678E-03 - progress =-0.062767 +RE_052 = 4.3411845826E-03 -+ progress = 0.040664 +RE_053 = 3.1942091219E-03 + progress = 0.264208 +RE_054 = 2.7829872354E-03 + progress = 0.128740 +RE_055 = 2.8045869150E-03 - progress =-0.007761 +RE_056 = 1.0213296729E-03 + progress = 0.635836 +RE_057 = 1.0597743133E-03 - progress =-0.037642 +RE_058 = 1.0405017053E-03 -+ progress = 0.018186 +RE_059 = 7.3634691661E-04 + progress = 0.292316 +RE_060 = 5.3603701395E-04 + progress = 0.272032 +RE_061 = 5.3197048338E-04 + progress = 0.007586 +RE_062 = 4.6917944256E-04 + progress = 0.118035 +RE_063 = 3.9929023057E-04 + progress = 0.148961 +RE_064 = 3.1951355832E-04 + progress = 0.199796 +RE_065 = 3.0815674685E-04 + progress = 0.035544 +RE_066 = 3.0837356125E-04 - progress =-0.000704 +RE_067 = 3.0248807666E-04 + progress = 0.019086 +RE_068 = 2.9531080474E-04 + progress = 0.023727 +RE_069 = 2.4464986573E-04 + progress = 0.171551 +RE_070 = 2.3124903371E-04 + progress = 0.054776 +RE_071 = 2.2302192166E-04 + progress = 0.035577 +RE_072 = 2.1461033706E-04 + progress = 0.037716 +RE_073 = 9.1550152906E-05 + progress = 0.573412 +RE_074 = 5.9462218991E-05 + progress = 0.350496 +RE_075 = 4.8868750405E-05 + progress = 0.178155 +RE_076 = 4.5206062739E-05 + progress = 0.074949 +RE_077 = 4.0965252042E-05 + progress = 0.093811 +RE_078 = 2.3020167283E-05 + progress = 0.438056 +RE_079 = 2.2214158360E-05 + progress = 0.035013 +RE_080 = 1.5055541861E-05 + progress = 0.322255 +RE_081 = 1.4333663893E-05 + progress = 0.047948 +RE_082 = 8.3949551744E-06 + progress = 0.414319 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 82 +Total number of matrix-vector products: 82 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0183 +--Everything below is processor times-- +Total time: 0.0179 + Initialization time: 0.0124 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0101 + make particle: 0.0001 + Internal fields: 0.0051 + one solution: 0.0051 + matvec products: 0.0044 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0002 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/extrapolation/6/CrossSec-Y b/examples/EELS-sphere/extrapolation/6/CrossSec-Y new file mode 100644 index 00000000..3cb26f6e --- /dev/null +++ b/examples/EELS-sphere/extrapolation/6/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.786880372e-24 +Qext = 8.941946262e-29 +Cabs = 1.552425342e-24 +Qabs = 7.76868122e-29 +Cenh = 1.7868803720E-24 +Crad = 2.3445502952E-25 + +EELS and Cathodoluminescence + +Peels = 3.5741912145E-03 +Pcl = 4.6896654072E-04 diff --git a/examples/EELS-sphere/extrapolation/6/log b/examples/EELS-sphere/extrapolation/6/log new file mode 100644 index 00000000..0c60c8a3 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/6/log @@ -0,0 +1,162 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir extrapolation/6 -grid 6 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 0.14+1.14i +Dipoles/lambda: 13.776 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.455032874 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:-9259.273302+5758.663828i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.9852561872E-01 + progress = 0.001474 +RE_002 = 9.6244470337E-01 + progress = 0.036134 +RE_003 = 9.9781919980E-01 - progress =-0.036755 +RE_004 = 1.0222578406E+00 - progress =-0.024492 +RE_005 = 8.3911819208E-01 + progress = 0.179152 +RE_006 = 8.3433714356E-01 + progress = 0.005698 +RE_007 = 7.0560649930E-01 + progress = 0.154291 +RE_008 = 5.8628350988E-01 + progress = 0.169107 +RE_009 = 5.7632097072E-01 + progress = 0.016993 +RE_010 = 4.5561527334E-01 + progress = 0.209442 +RE_011 = 4.4598341817E-01 + progress = 0.021140 +RE_012 = 4.3587769602E-01 + progress = 0.022659 +RE_013 = 4.2629739722E-01 + progress = 0.021979 +RE_014 = 3.8269342301E-01 + progress = 0.102285 +RE_015 = 3.6001286452E-01 + progress = 0.059266 +RE_016 = 3.0318864839E-01 + progress = 0.157839 +RE_017 = 2.7005390295E-01 + progress = 0.109288 +RE_018 = 2.6898218390E-01 + progress = 0.003969 +RE_019 = 2.1804378657E-01 + progress = 0.189375 +RE_020 = 2.1775056209E-01 + progress = 0.001345 +RE_021 = 2.1033425706E-01 + progress = 0.034059 +RE_022 = 2.1222107705E-01 - progress =-0.008971 +RE_023 = 1.6252699445E-01 + progress = 0.234162 +RE_024 = 1.5941097917E-01 + progress = 0.019172 +RE_025 = 1.3500917366E-01 + progress = 0.153075 +RE_026 = 1.3387837950E-01 + progress = 0.008376 +RE_027 = 1.3356518041E-01 + progress = 0.002339 +RE_028 = 1.2995732888E-01 + progress = 0.027012 +RE_029 = 1.1880118477E-01 + progress = 0.085845 +RE_030 = 8.7951381404E-02 + progress = 0.259676 +RE_031 = 7.9222575615E-02 + progress = 0.099246 +RE_032 = 6.4264917811E-02 + progress = 0.188805 +RE_033 = 5.4675148599E-02 + progress = 0.149222 +RE_034 = 5.5120986287E-02 - progress =-0.008154 +RE_035 = 4.9747666642E-02 + progress = 0.097482 +RE_036 = 4.5198825061E-02 + progress = 0.091438 +RE_037 = 3.8595773291E-02 + progress = 0.146089 +RE_038 = 3.8271804130E-02 + progress = 0.008394 +RE_039 = 3.0833751413E-02 + progress = 0.194348 +RE_040 = 2.8383168887E-02 + progress = 0.079477 +RE_041 = 2.6751729533E-02 + progress = 0.057479 +RE_042 = 2.6744310487E-02 + progress = 0.000277 +RE_043 = 2.3809532841E-02 + progress = 0.109735 +RE_044 = 2.2486568337E-02 + progress = 0.055564 +RE_045 = 1.8657219206E-02 + progress = 0.170295 +RE_046 = 1.6743009486E-02 + progress = 0.102599 +RE_047 = 1.6734618626E-02 + progress = 0.000501 +RE_048 = 1.3654805011E-02 + progress = 0.184038 +RE_049 = 1.2815353441E-02 + progress = 0.061477 +RE_050 = 1.0427410706E-02 + progress = 0.186335 +RE_051 = 9.5323178055E-03 + progress = 0.085840 +RE_052 = 9.6959989834E-03 - progress =-0.017171 +RE_053 = 9.9862352458E-03 - progress =-0.029934 +RE_054 = 7.6227507315E-03 + progress = 0.236674 +RE_055 = 7.3241614573E-03 + progress = 0.039171 +RE_056 = 5.2434471571E-03 + progress = 0.284089 +RE_057 = 4.5050456806E-03 + progress = 0.140824 +RE_058 = 3.5891849631E-03 + progress = 0.203297 +RE_059 = 3.3164335032E-03 + progress = 0.075993 +RE_060 = 2.1943176728E-03 + progress = 0.338350 +RE_061 = 2.0661303450E-03 + progress = 0.058418 +RE_062 = 1.6904844545E-03 + progress = 0.181811 +RE_063 = 1.6194493370E-03 + progress = 0.042021 +RE_064 = 1.5713602867E-03 + progress = 0.029695 +RE_065 = 1.5277437052E-03 + progress = 0.027757 +RE_066 = 1.2645168891E-03 + progress = 0.172298 +RE_067 = 1.2579085431E-03 + progress = 0.005226 +RE_068 = 1.1156270557E-03 + progress = 0.113110 +RE_069 = 1.0885870206E-03 + progress = 0.024238 +RE_070 = 9.3551354845E-04 + progress = 0.140617 +RE_071 = 8.9111739192E-04 + progress = 0.047456 +RE_072 = 8.7839466140E-04 + progress = 0.014277 +RE_073 = 8.3519343022E-04 + progress = 0.049182 +RE_074 = 7.1124050228E-04 + progress = 0.148412 +RE_075 = 6.3922028085E-04 + progress = 0.101260 +RE_076 = 4.9493642382E-04 + progress = 0.225719 +RE_077 = 4.8360533628E-04 + progress = 0.022894 +RE_078 = 4.5615943994E-04 + progress = 0.056753 +RE_079 = 2.9215529869E-04 + progress = 0.359532 +RE_080 = 2.2223514381E-04 + progress = 0.239325 +RE_081 = 1.4637528339E-04 + progress = 0.341350 +RE_082 = 1.3834865002E-04 + progress = 0.054836 +RE_083 = 1.4233741371E-04 - progress =-0.028831 +RE_084 = 1.1288413960E-04 + progress = 0.206926 +RE_085 = 8.4214727552E-05 + progress = 0.253972 +RE_086 = 7.8923133319E-05 + progress = 0.062835 +RE_087 = 6.3594097940E-05 + progress = 0.194227 +RE_088 = 6.4722616251E-05 - progress =-0.017746 +RE_089 = 5.3836208092E-05 + progress = 0.168201 +RE_090 = 5.0286592814E-05 + progress = 0.065934 +RE_091 = 2.4835141798E-05 + progress = 0.506128 +RE_092 = 2.1668614123E-05 + progress = 0.127502 +RE_093 = 1.9474598201E-05 + progress = 0.101253 +RE_094 = 1.7865441598E-05 + progress = 0.082628 +RE_095 = 1.7933588582E-05 - progress =-0.003814 +RE_096 = 1.6325106822E-05 + progress = 0.089691 +RE_097 = 1.4170561506E-05 + progress = 0.131977 +RE_098 = 1.0295437179E-05 + progress = 0.273463 +RE_099 = 9.0485334775E-06 + progress = 0.121112 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 99 +Total number of matrix-vector products: 99 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0261 +--Everything below is processor times-- +Total time: 0.0254 + Initialization time: 0.0130 + init interaction: 0.0000 + init Dmatrix: 0.0018 + FFT setup: 0.0107 + make particle: 0.0001 + Internal fields: 0.0119 + one solution: 0.0119 + matvec products: 0.0106 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0002 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/extrapolation/7/CrossSec-Y b/examples/EELS-sphere/extrapolation/7/CrossSec-Y new file mode 100644 index 00000000..0c1f5693 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/7/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.138128516e-24 +Qext = 6.454739398e-29 +Cabs = 1.017891165e-24 +Qabs = 5.772829795e-29 +Cenh = 1.1381285159E-24 +Crad = 1.2023735070E-25 + +EELS and Cathodoluminescence + +Peels = 2.2765312140E-03 +Pcl = 2.4050366733E-04 diff --git a/examples/EELS-sphere/extrapolation/7/log b/examples/EELS-sphere/extrapolation/7/log new file mode 100644 index 00000000..616f5c01 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/7/log @@ -0,0 +1,169 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir extrapolation/7 -grid 7 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 0.14+1.14i +Dipoles/lambda: 16.072 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.366776145 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:-5830.912633+3626.447192i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0327802115E+00 - progress =-0.032780 +RE_002 = 9.9108808458E-01 + progress = 0.040369 +RE_003 = 9.3137619201E-01 + progress = 0.060249 +RE_004 = 9.6966084027E-01 - progress =-0.041105 +RE_005 = 8.5554919479E-01 + progress = 0.117682 +RE_006 = 8.3864675900E-01 + progress = 0.019756 +RE_007 = 7.1010020228E-01 + progress = 0.153279 +RE_008 = 7.0237211443E-01 + progress = 0.010883 +RE_009 = 6.2105384966E-01 + progress = 0.115777 +RE_010 = 5.9972070165E-01 + progress = 0.034350 +RE_011 = 5.2623839744E-01 + progress = 0.122528 +RE_012 = 4.8605199122E-01 + progress = 0.076365 +RE_013 = 4.5073723597E-01 + progress = 0.072656 +RE_014 = 4.4059856537E-01 + progress = 0.022494 +RE_015 = 3.3581640602E-01 + progress = 0.237818 +RE_016 = 2.6793637517E-01 + progress = 0.202134 +RE_017 = 2.4672231202E-01 + progress = 0.079176 +RE_018 = 2.2181639949E-01 + progress = 0.100947 +RE_019 = 2.1372884833E-01 + progress = 0.036461 +RE_020 = 1.9936229211E-01 + progress = 0.067219 +RE_021 = 1.9130466468E-01 + progress = 0.040417 +RE_022 = 1.7563108631E-01 + progress = 0.081930 +RE_023 = 1.6920070065E-01 + progress = 0.036613 +RE_024 = 1.6766577740E-01 + progress = 0.009072 +RE_025 = 1.5775453645E-01 + progress = 0.059113 +RE_026 = 1.2438277211E-01 + progress = 0.211542 +RE_027 = 1.1605028494E-01 + progress = 0.066991 +RE_028 = 9.7163577333E-02 + progress = 0.162746 +RE_029 = 9.5821900385E-02 + progress = 0.013808 +RE_030 = 9.3929190032E-02 + progress = 0.019752 +RE_031 = 9.0354756357E-02 + progress = 0.038055 +RE_032 = 8.7512741809E-02 + progress = 0.031454 +RE_033 = 8.3639362475E-02 + progress = 0.044261 +RE_034 = 8.0030869645E-02 + progress = 0.043143 +RE_035 = 7.1782994578E-02 + progress = 0.103059 +RE_036 = 7.1396123330E-02 + progress = 0.005389 +RE_037 = 7.2142734670E-02 - progress =-0.010457 +RE_038 = 7.0034791565E-02 + progress = 0.029219 +RE_039 = 6.5117151926E-02 + progress = 0.070217 +RE_040 = 6.2048057911E-02 + progress = 0.047132 +RE_041 = 3.3809396104E-02 + progress = 0.455110 +RE_042 = 2.5465035828E-02 + progress = 0.246806 +RE_043 = 2.2080381688E-02 + progress = 0.132914 +RE_044 = 2.0651851834E-02 + progress = 0.064697 +RE_045 = 1.9530771332E-02 + progress = 0.054285 +RE_046 = 1.3839912153E-02 + progress = 0.291379 +RE_047 = 1.0715645777E-02 + progress = 0.225743 +RE_048 = 9.3572855297E-03 + progress = 0.126764 +RE_049 = 8.5938825435E-03 + progress = 0.081584 +RE_050 = 7.8339902421E-03 + progress = 0.088422 +RE_051 = 7.0721001847E-03 + progress = 0.097254 +RE_052 = 6.4390509123E-03 + progress = 0.089514 +RE_053 = 6.2344867519E-03 + progress = 0.031769 +RE_054 = 5.3268725802E-03 + progress = 0.145580 +RE_055 = 4.9912163234E-03 + progress = 0.063012 +RE_056 = 4.8221817374E-03 + progress = 0.033866 +RE_057 = 4.8228289969E-03 - progress =-0.000134 +RE_058 = 4.3134682782E-03 + progress = 0.105615 +RE_059 = 3.6210954896E-03 + progress = 0.160514 +RE_060 = 3.4805511852E-03 + progress = 0.038813 +RE_061 = 3.1599364332E-03 + progress = 0.092116 +RE_062 = 2.7638374151E-03 + progress = 0.125350 +RE_063 = 2.4862392313E-03 + progress = 0.100439 +RE_064 = 2.3969012330E-03 + progress = 0.035933 +RE_065 = 2.0452878981E-03 + progress = 0.146695 +RE_066 = 1.9857379682E-03 + progress = 0.029116 +RE_067 = 1.5060571330E-03 + progress = 0.241563 +RE_068 = 1.4193656203E-03 + progress = 0.057562 +RE_069 = 7.6060451733E-04 + progress = 0.464124 +RE_070 = 6.9662460334E-04 + progress = 0.084117 +RE_071 = 6.1093262555E-04 + progress = 0.123010 +RE_072 = 5.8757687345E-04 + progress = 0.038230 +RE_073 = 5.1534879686E-04 + progress = 0.122925 +RE_074 = 4.8663712906E-04 + progress = 0.055713 +RE_075 = 3.9866301922E-04 + progress = 0.180780 +RE_076 = 3.6739322328E-04 + progress = 0.078437 +RE_077 = 3.3756783922E-04 + progress = 0.081181 +RE_078 = 3.3214785751E-04 + progress = 0.016056 +RE_079 = 3.2985803575E-04 + progress = 0.006894 +RE_080 = 3.2963287880E-04 + progress = 0.000683 +RE_081 = 2.7558639286E-04 + progress = 0.163960 +RE_082 = 2.2105313522E-04 + progress = 0.197881 +RE_083 = 9.0525436934E-05 + progress = 0.590481 +RE_084 = 7.2546632572E-05 + progress = 0.198605 +RE_085 = 5.8155618638E-05 + progress = 0.198369 +RE_086 = 5.2221430326E-05 + progress = 0.102040 +RE_087 = 4.5079178111E-05 + progress = 0.136769 +RE_088 = 4.0019020694E-05 + progress = 0.112250 +RE_089 = 3.8037584757E-05 + progress = 0.049512 +RE_090 = 3.7577571017E-05 + progress = 0.012094 +RE_091 = 2.8355949213E-05 + progress = 0.245402 +RE_092 = 2.4078579923E-05 + progress = 0.150846 +RE_093 = 2.3126565189E-05 + progress = 0.039538 +RE_094 = 1.9921221458E-05 + progress = 0.138600 +RE_095 = 1.8531813347E-05 + progress = 0.069745 +RE_096 = 1.5287891993E-05 + progress = 0.175046 +RE_097 = 1.5003271209E-05 + progress = 0.018617 +RE_098 = 1.4462588662E-05 + progress = 0.036038 +RE_099 = 1.4376104296E-05 + progress = 0.005980 +RE_100 = 1.4374656505E-05 + progress = 0.000101 +RE_101 = 1.4057748989E-05 + progress = 0.022046 +RE_102 = 1.3884056750E-05 + progress = 0.012356 +RE_103 = 1.1246412740E-05 + progress = 0.189976 +RE_104 = 1.0942718530E-05 + progress = 0.027004 +RE_105 = 1.0513513721E-05 + progress = 0.039223 +RE_106 = 5.6747431870E-06 + progress = 0.460243 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 106 +Total number of matrix-vector products: 106 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0399 +--Everything below is processor times-- +Total time: 0.0393 + Initialization time: 0.0126 + init interaction: 0.0000 + init Dmatrix: 0.0014 + FFT setup: 0.0107 + make particle: 0.0001 + Internal fields: 0.0259 + one solution: 0.0259 + matvec products: 0.0241 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0002 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/extrapolation/8/CrossSec-Y b/examples/EELS-sphere/extrapolation/8/CrossSec-Y new file mode 100644 index 00000000..32bef8c1 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/8/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.364157373e-24 +Qext = 7.498926724e-29 +Cabs = 1.231045199e-24 +Qabs = 6.76719411e-29 +Cenh = 1.3641573733E-24 +Crad = 1.3311217424E-25 + +EELS and Cathodoluminescence + +Peels = 2.7286433807E-03 +Pcl = 2.6625641604E-04 diff --git a/examples/EELS-sphere/extrapolation/8/log b/examples/EELS-sphere/extrapolation/8/log new file mode 100644 index 00000000..d8f59090 --- /dev/null +++ b/examples/EELS-sphere/extrapolation/8/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir extrapolation/8 -grid 8 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 0.14+1.14i +Dipoles/lambda: 18.368 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.388269481 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:-3906.255924+2429.436302i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0432189508E+00 - progress =-0.043219 +RE_002 = 1.0283623813E+00 -+ progress = 0.014241 +RE_003 = 9.7325591149E-01 + progress = 0.053587 +RE_004 = 1.0178653482E+00 - progress =-0.045835 +RE_005 = 8.5855123488E-01 + progress = 0.156518 +RE_006 = 8.5444542723E-01 + progress = 0.004782 +RE_007 = 7.0899097989E-01 + progress = 0.170233 +RE_008 = 6.9190964666E-01 + progress = 0.024092 +RE_009 = 6.2645462659E-01 + progress = 0.094601 +RE_010 = 5.9896699300E-01 + progress = 0.043878 +RE_011 = 5.0732145450E-01 + progress = 0.153006 +RE_012 = 3.9303925895E-01 + progress = 0.225266 +RE_013 = 3.8137634914E-01 + progress = 0.029674 +RE_014 = 3.6611943956E-01 + progress = 0.040005 +RE_015 = 3.3359549757E-01 + progress = 0.088834 +RE_016 = 2.6552467142E-01 + progress = 0.204052 +RE_017 = 2.5457083804E-01 + progress = 0.041254 +RE_018 = 2.1074393850E-01 + progress = 0.172160 +RE_019 = 1.9399302944E-01 + progress = 0.079485 +RE_020 = 1.8289353630E-01 + progress = 0.057216 +RE_021 = 1.6231525447E-01 + progress = 0.112515 +RE_022 = 1.5338183866E-01 + progress = 0.055037 +RE_023 = 1.4550061530E-01 + progress = 0.051383 +RE_024 = 1.4943033613E-01 - progress =-0.027008 +RE_025 = 1.2152657087E-01 + progress = 0.186734 +RE_026 = 1.2063469730E-01 + progress = 0.007339 +RE_027 = 1.1255995511E-01 + progress = 0.066935 +RE_028 = 1.0457782110E-01 + progress = 0.070915 +RE_029 = 1.0161524725E-01 + progress = 0.028329 +RE_030 = 1.0137921717E-01 + progress = 0.002323 +RE_031 = 1.0023771320E-01 + progress = 0.011260 +RE_032 = 9.0333012777E-02 + progress = 0.098812 +RE_033 = 8.2574330695E-02 + progress = 0.085890 +RE_034 = 6.5874583370E-02 + progress = 0.202239 +RE_035 = 6.1569654049E-02 + progress = 0.065350 +RE_036 = 4.6915704572E-02 + progress = 0.238006 +RE_037 = 3.2609006369E-02 + progress = 0.304945 +RE_038 = 2.9545461247E-02 + progress = 0.093948 +RE_039 = 2.5445387433E-02 + progress = 0.138772 +RE_040 = 2.2230140066E-02 + progress = 0.126359 +RE_041 = 2.1846684511E-02 + progress = 0.017249 +RE_042 = 1.8275558367E-02 + progress = 0.163463 +RE_043 = 1.7810062093E-02 + progress = 0.025471 +RE_044 = 1.4373010295E-02 + progress = 0.192984 +RE_045 = 1.3882549253E-02 + progress = 0.034124 +RE_046 = 1.4709302308E-02 - progress =-0.059553 +RE_047 = 1.3115109830E-02 + progress = 0.108380 +RE_048 = 1.2165007787E-02 + progress = 0.072443 +RE_049 = 1.2124424087E-02 + progress = 0.003336 +RE_050 = 9.2419593996E-03 + progress = 0.237740 +RE_051 = 8.1404268290E-03 + progress = 0.119188 +RE_052 = 6.9193447658E-03 + progress = 0.150002 +RE_053 = 6.6621476927E-03 + progress = 0.037171 +RE_054 = 5.5881582971E-03 + progress = 0.161208 +RE_055 = 5.3370671020E-03 + progress = 0.044933 +RE_056 = 4.5490404904E-03 + progress = 0.147652 +RE_057 = 4.3417116639E-03 + progress = 0.045576 +RE_058 = 4.1852953298E-03 + progress = 0.036026 +RE_059 = 4.0472880350E-03 + progress = 0.032974 +RE_060 = 3.9539065651E-03 + progress = 0.023073 +RE_061 = 3.3894705332E-03 + progress = 0.142754 +RE_062 = 2.9366818694E-03 + progress = 0.133587 +RE_063 = 2.8709200015E-03 + progress = 0.022393 +RE_064 = 2.6200187990E-03 + progress = 0.087394 +RE_065 = 1.8705185215E-03 + progress = 0.286067 +RE_066 = 1.5499245599E-03 + progress = 0.171393 +RE_067 = 1.1760425149E-03 + progress = 0.241226 +RE_068 = 1.1288585785E-03 + progress = 0.040121 +RE_069 = 1.1254275130E-03 + progress = 0.003039 +RE_070 = 1.0739704958E-03 + progress = 0.045722 +RE_071 = 8.6461811532E-04 + progress = 0.194933 +RE_072 = 7.9599129052E-04 + progress = 0.079372 +RE_073 = 7.3921894520E-04 + progress = 0.071323 +RE_074 = 6.8210285363E-04 + progress = 0.077265 +RE_075 = 6.4782727633E-04 + progress = 0.050250 +RE_076 = 5.6935264150E-04 + progress = 0.121135 +RE_077 = 5.1417451245E-04 + progress = 0.096914 +RE_078 = 5.1433180084E-04 - progress =-0.000306 +RE_079 = 4.4898054344E-04 + progress = 0.127061 +RE_080 = 3.9177758001E-04 + progress = 0.127406 +RE_081 = 3.5583871276E-04 + progress = 0.091733 +RE_082 = 3.5542244558E-04 + progress = 0.001170 +RE_083 = 3.5463363509E-04 + progress = 0.002219 +RE_084 = 3.2559564805E-04 + progress = 0.081882 +RE_085 = 3.0318483176E-04 + progress = 0.068830 +RE_086 = 2.5189921492E-04 + progress = 0.169156 +RE_087 = 2.1308709715E-04 + progress = 0.154078 +RE_088 = 1.9204995711E-04 + progress = 0.098726 +RE_089 = 1.8709712699E-04 + progress = 0.025789 +RE_090 = 1.8729459269E-04 - progress =-0.001055 +RE_091 = 1.7406916331E-04 + progress = 0.070613 +RE_092 = 1.6032005464E-04 + progress = 0.078986 +RE_093 = 1.6115448327E-04 - progress =-0.005205 +RE_094 = 1.4523122902E-04 + progress = 0.098807 +RE_095 = 1.4657325664E-04 - progress =-0.009241 +RE_096 = 1.3763022496E-04 + progress = 0.061014 +RE_097 = 1.3028213604E-04 + progress = 0.053390 +RE_098 = 1.2997509760E-04 + progress = 0.002357 +RE_099 = 1.1141253665E-04 + progress = 0.142816 +RE_100 = 1.0443984099E-04 + progress = 0.062584 +RE_101 = 8.9438671926E-05 + progress = 0.143635 +RE_102 = 6.7209796109E-05 + progress = 0.248538 +RE_103 = 5.9356900386E-05 + progress = 0.116842 +RE_104 = 5.9527621750E-05 - progress =-0.002876 +RE_105 = 5.8460074573E-05 + progress = 0.017934 +RE_106 = 5.7612058082E-05 + progress = 0.014506 +RE_107 = 5.5961803171E-05 + progress = 0.028644 +RE_108 = 5.5013654679E-05 + progress = 0.016943 +RE_109 = 5.3153585327E-05 + progress = 0.033811 +RE_110 = 4.6238171712E-05 + progress = 0.130102 +RE_111 = 3.8495690683E-05 + progress = 0.167448 +RE_112 = 3.5412581099E-05 + progress = 0.080090 +RE_113 = 2.8123188756E-05 + progress = 0.205842 +RE_114 = 2.5213631957E-05 + progress = 0.103458 +RE_115 = 1.9166487224E-05 + progress = 0.239836 +RE_116 = 1.6181625455E-05 + progress = 0.155733 +RE_117 = 1.4472250250E-05 + progress = 0.105637 +RE_118 = 1.2310970193E-05 + progress = 0.149340 +RE_119 = 1.1520019876E-05 + progress = 0.064248 +RE_120 = 1.1228605027E-05 + progress = 0.025296 +RE_121 = 1.0812905615E-05 + progress = 0.037021 +RE_122 = 1.0400047014E-05 + progress = 0.038182 +RE_123 = 1.0015157425E-05 + progress = 0.037008 +RE_124 = 9.9232926761E-06 + progress = 0.009173 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0518 +--Everything below is processor times-- +Total time: 0.0513 + Initialization time: 0.0124 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0101 + make particle: 0.0001 + Internal fields: 0.0381 + one solution: 0.0381 + matvec products: 0.0353 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/extrapolation/Peels.csv b/examples/EELS-sphere/extrapolation/Peels.csv new file mode 100644 index 00000000..50ae373b --- /dev/null +++ b/examples/EELS-sphere/extrapolation/Peels.csv @@ -0,0 +1,10 @@ +grids,ys,values +4,0.7857829832341292,0.0011149217738 +5,0.6286263865873033,0.0028632531941 +6,0.5238553221560861,0.0035741912145 +7,0.4490188475623595,0.002276531214 +8,0.3928914916170646,0.0027286433807 +10,0.31431319329365165,0.0027275231642 +11,0.2857392666305924,0.0031132645482 +13,0.24177937945665512,0.0030358532121 +16,0.1964457458085323,0.0032288712993 diff --git a/examples/EELS-sphere/extrapolation/Peels.pdf b/examples/EELS-sphere/extrapolation/Peels.pdf new file mode 100644 index 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Obligatory to use "no_vol_cor" with scan. +) + +# Not an arg yet, soon to be implemented into ADDA +mh = 1 #refractive index of the host medium + +# ADDA command line arguments +adda_cmdlineargs = dict( + # Particle + shape = "sphere", + size = 150, #[nm] + grid = 16, #dipoles per axis + mh = mh, #refractive index of the host medium + + # Beam + beam = f"electron 100 100 0 0 {mh}", #Energy[keV] x[nm] y[nm] z[nm] m_host + prop = "0 0 -1", #beam propagation direction vector + + # Precision and performance + eps = 5, #Residual norm + + # Additional options + sym = "enf", #Do not simulate second polarization + scat_matr = "none", #Do not calculate the Mueller matrix + pol = "cm", #Polarizability prescription + no_vol_cor = "" #Disable volume correction +) + +### Executing commands +if __name__ == '__main__': + + # Execute spectrum + dirname="spectrum" + aw.spectrum_execute(aw_parameters,adda_cmdlineargs,dirname) + # Collect and plot EELS probabilities + aw.spectrum_collect("Peels",dirname) + aw.spectrum_plot("Peels",dirname) + # Collect and plot CL probabilities + aw.spectrum_collect("Pcl",dirname) + aw.spectrum_plot("Pcl",dirname) + + # Execute extrapolation for single energy ev + dirname="extrapolation" + aw.extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname) + # Collect and plot EELS probabilities for different y~1/grid with extrapolated value in y=0 (with errorbar) + aw.extrapolation_collect("Peels",dirname) + aw.extrapolation_plot("Peels",dirname) + + # Execute spectrum with extrapolation at each energy ev + dirname = "spectrum_with_extrapolation" + aw.spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname) + # Collect and plot fit EELS probabilities spectrum (with errorbar) + aw.spectrum_with_extrapolation_collect("Peels",dirname) + aw.spectrum_with_extrapolation_plot("Peels",dirname) + + # Execute scan of particle's cross-section for single energy ev + dirname = "scan" + aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) + # Collect and map scanned EELS probabilities on particle's cross-section + aw.scan_collect("Peels",dirname) + aw.scan_plot("Peels",dirname) + + diff --git a/examples/EELS-sphere/scan/0.0_0.0/CrossSec-Y b/examples/EELS-sphere/scan/0.0_0.0/CrossSec-Y new file mode 100644 index 00000000..06e7c16d --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_0.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.359295653e-23 +Qext = 7.618006079e-28 +Cabs = 1.287193197e-23 +Qabs = 7.213916688e-28 +Cenh = 1.3592956534E-23 +Crad = 7.2102456518E-25 + +EELS and Cathodoluminescence + +Peels = 2.7189187696E-02 +Pcl = 1.4422228297E-03 diff --git a/examples/EELS-sphere/scan/0.0_0.0/log b/examples/EELS-sphere/scan/0.0_0.0/log new file mode 100644 index 00000000..66ff7f56 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_0.0/log @@ -0,0 +1,179 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/0.0_0.0 -beam electron 100 0.0 0.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (0,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 3.8734753439E-01 + progress = 0.612652 +RE_002 = 3.5601972457E-01 + progress = 0.080878 +RE_003 = 3.7800605349E-01 - progress =-0.061756 +RE_004 = 3.9943619667E-01 - progress =-0.056693 +RE_005 = 3.0769244011E-01 + progress = 0.229683 +RE_006 = 3.0391579805E-01 + progress = 0.012274 +RE_007 = 2.9458167132E-01 + progress = 0.030713 +RE_008 = 2.8995638372E-01 + progress = 0.015701 +RE_009 = 1.9787513512E-01 + progress = 0.317569 +RE_010 = 1.9935304987E-01 - progress =-0.007469 +RE_011 = 1.8658929070E-01 + progress = 0.064026 +RE_012 = 1.6736660746E-01 + progress = 0.103021 +RE_013 = 1.6603240848E-01 + progress = 0.007972 +RE_014 = 1.5768851278E-01 + progress = 0.050255 +RE_015 = 1.4210472561E-01 + progress = 0.098826 +RE_016 = 1.0416772521E-01 + progress = 0.266965 +RE_017 = 9.8054960703E-02 + progress = 0.058682 +RE_018 = 8.2557958230E-02 + progress = 0.158044 +RE_019 = 7.9377979201E-02 + progress = 0.038518 +RE_020 = 7.6759968619E-02 + progress = 0.032982 +RE_021 = 7.7293234708E-02 - progress =-0.006947 +RE_022 = 7.0947750058E-02 + progress = 0.082096 +RE_023 = 6.9027247911E-02 + progress = 0.027069 +RE_024 = 6.6500777513E-02 + progress = 0.036601 +RE_025 = 5.9528211994E-02 + progress = 0.104849 +RE_026 = 5.9399666714E-02 + progress = 0.002159 +RE_027 = 5.9255787385E-02 + progress = 0.002422 +RE_028 = 5.6897522036E-02 + progress = 0.039798 +RE_029 = 5.4721084964E-02 + progress = 0.038252 +RE_030 = 5.2030491387E-02 + progress = 0.049169 +RE_031 = 5.0665509202E-02 + progress = 0.026234 +RE_032 = 4.3685416226E-02 + progress = 0.137768 +RE_033 = 3.3836461274E-02 + progress = 0.225452 +RE_034 = 2.2976224061E-02 + progress = 0.320963 +RE_035 = 2.0707338905E-02 + progress = 0.098749 +RE_036 = 1.6250553627E-02 + progress = 0.215227 +RE_037 = 1.4004794546E-02 + progress = 0.138196 +RE_038 = 1.2610218964E-02 + progress = 0.099578 +RE_039 = 1.1342204996E-02 + progress = 0.100554 +RE_040 = 8.7905787124E-03 + progress = 0.224967 +RE_041 = 8.3847177829E-03 + progress = 0.046170 +RE_042 = 8.2028058665E-03 + progress = 0.021696 +RE_043 = 8.0583624454E-03 + progress = 0.017609 +RE_044 = 7.3149759597E-03 + progress = 0.092250 +RE_045 = 7.0266872268E-03 + progress = 0.039411 +RE_046 = 7.0717260737E-03 - progress =-0.006410 +RE_047 = 7.0204375798E-03 + progress = 0.007253 +RE_048 = 7.0228334576E-03 - progress =-0.000341 +RE_049 = 7.0084717868E-03 + progress = 0.002045 +RE_050 = 6.9101147843E-03 + progress = 0.014034 +RE_051 = 6.4315355115E-03 + progress = 0.069258 +RE_052 = 6.2945903803E-03 + progress = 0.021293 +RE_053 = 5.6522060591E-03 + progress = 0.102053 +RE_054 = 4.2401314235E-03 + progress = 0.249827 +RE_055 = 3.6094035793E-03 + progress = 0.148752 +RE_056 = 3.3446990047E-03 + progress = 0.073337 +RE_057 = 2.9679325978E-03 + progress = 0.112646 +RE_058 = 2.8691944432E-03 + progress = 0.033268 +RE_059 = 2.2063459427E-03 + progress = 0.231023 +RE_060 = 2.0496909628E-03 + progress = 0.071002 +RE_061 = 2.0547664276E-03 - progress =-0.002476 +RE_062 = 1.8608718180E-03 + progress = 0.094363 +RE_063 = 1.6895578916E-03 + progress = 0.092061 +RE_064 = 1.5831616564E-03 + progress = 0.062973 +RE_065 = 1.3781697826E-03 + progress = 0.129483 +RE_066 = 1.2748389674E-03 + progress = 0.074977 +RE_067 = 1.2331993163E-03 + progress = 0.032663 +RE_068 = 1.0879583129E-03 + progress = 0.117776 +RE_069 = 1.1245908816E-03 - progress =-0.033671 +RE_070 = 1.1168941462E-03 -+ progress = 0.006844 +RE_071 = 1.1319138004E-03 - progress =-0.013448 +RE_072 = 1.1520838645E-03 - progress =-0.017819 +RE_073 = 9.3567242855E-04 + progress = 0.187843 +RE_074 = 7.1159159135E-04 + progress = 0.239486 +RE_075 = 5.5151160895E-04 + progress = 0.224960 +RE_076 = 4.5229129416E-04 + progress = 0.179906 +RE_077 = 4.1331890807E-04 + progress = 0.086167 +RE_078 = 3.3305079438E-04 + progress = 0.194204 +RE_079 = 2.8693118247E-04 + progress = 0.138476 +RE_080 = 2.6732300690E-04 + progress = 0.068338 +RE_081 = 2.4469181797E-04 + progress = 0.084659 +RE_082 = 2.4844068100E-04 - progress =-0.015321 +RE_083 = 2.5469632550E-04 - progress =-0.025180 +RE_084 = 2.4737454535E-04 -+ progress = 0.028747 +RE_085 = 2.3522258517E-04 + progress = 0.049124 +RE_086 = 2.1904922968E-04 + progress = 0.068758 +RE_087 = 1.6291890573E-04 + progress = 0.256245 +RE_088 = 1.3941299650E-04 + progress = 0.144280 +RE_089 = 1.2730571471E-04 + progress = 0.086845 +RE_090 = 1.2634765233E-04 + progress = 0.007526 +RE_091 = 1.2798552307E-04 - progress =-0.012963 +RE_092 = 1.3005837483E-04 - progress =-0.016196 +RE_093 = 1.3146703415E-04 - progress =-0.010831 +RE_094 = 1.3393755397E-04 - progress =-0.018792 +RE_095 = 1.3524253223E-04 - progress =-0.009743 +RE_096 = 1.3958541541E-04 - progress =-0.032112 +RE_097 = 1.3443742966E-04 -+ progress = 0.036881 +RE_098 = 6.8523744647E-05 + progress = 0.490293 +RE_099 = 6.8342653996E-05 + progress = 0.002643 +RE_100 = 7.1088889648E-05 - progress =-0.040183 +RE_101 = 7.3475138748E-05 - progress =-0.033567 +RE_102 = 7.5043600637E-05 - progress =-0.021347 +RE_103 = 3.1184809316E-05 + progress = 0.584444 +RE_104 = 3.0544904345E-05 + progress = 0.020520 +RE_105 = 2.2755004787E-05 + progress = 0.255031 +RE_106 = 2.1268142124E-05 + progress = 0.065342 +RE_107 = 2.0422074600E-05 + progress = 0.039781 +RE_108 = 1.6012525097E-05 + progress = 0.215921 +RE_109 = 1.4904730921E-05 + progress = 0.069183 +RE_110 = 1.2241448480E-05 + progress = 0.178687 +RE_111 = 1.2181663667E-05 + progress = 0.004884 +RE_112 = 1.1070291981E-05 + progress = 0.091233 +RE_113 = 1.1057896615E-05 + progress = 0.001120 +RE_114 = 1.0858798958E-05 + progress = 0.018005 +RE_115 = 1.0947706764E-05 - progress =-0.008188 +RE_116 = 9.4569825655E-06 + progress = 0.136168 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 116 +Total number of matrix-vector products: 116 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5885 +--Everything below is processor times-- +Total time: 0.5172 + Initialization time: 0.1381 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1309 + make particle: 0.0002 + Internal fields: 0.3783 + one solution: 0.3783 + matvec products: 0.3589 + incident beam: 0.0013 + init solver: 0.0032 + one iteration: 0.0030 + matvec products: 0.0029 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/0.0_103.125/CrossSec-Y b/examples/EELS-sphere/scan/0.0_103.125/CrossSec-Y new file mode 100644 index 00000000..53d0e07d --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_103.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.253415323e-24 +Qext = 7.024612732e-29 +Cabs = 1.133960578e-24 +Qabs = 6.355143233e-29 +Cenh = 1.2534153235E-24 +Crad = 1.1945474579E-25 + +EELS and Cathodoluminescence + +Peels = 2.5071326025E-03 +Pcl = 2.3893826896E-04 diff --git a/examples/EELS-sphere/scan/0.0_103.125/log b/examples/EELS-sphere/scan/0.0_103.125/log new file mode 100644 index 00000000..dd362b5e --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_103.125/log @@ -0,0 +1,192 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/0.0_103.125 -beam electron 100 0.0 103.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (0,103.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.1012232463E-01 + progress = 0.089878 +RE_002 = 9.4558939995E-01 - progress =-0.038970 +RE_003 = 9.9098707738E-01 - progress =-0.048010 +RE_004 = 1.0388091510E+00 - progress =-0.048257 +RE_005 = 9.1347147813E-01 -+ progress = 0.120655 +RE_006 = 8.9242129549E-01 + progress = 0.023044 +RE_007 = 8.5826746947E-01 + progress = 0.038271 +RE_008 = 8.3800032415E-01 + progress = 0.023614 +RE_009 = 7.6659976663E-01 + progress = 0.085203 +RE_010 = 7.3539187028E-01 + progress = 0.040710 +RE_011 = 6.5411241671E-01 + progress = 0.110525 +RE_012 = 5.6015273437E-01 + progress = 0.143645 +RE_013 = 5.1940605806E-01 + progress = 0.072742 +RE_014 = 4.7623014790E-01 + progress = 0.083126 +RE_015 = 4.5644010945E-01 + progress = 0.041556 +RE_016 = 3.9610809244E-01 + progress = 0.132179 +RE_017 = 3.9594014445E-01 + progress = 0.000424 +RE_018 = 2.9504417499E-01 + progress = 0.254826 +RE_019 = 2.9093563376E-01 + progress = 0.013925 +RE_020 = 2.8812617273E-01 + progress = 0.009657 +RE_021 = 2.8188301930E-01 + progress = 0.021668 +RE_022 = 2.8077305827E-01 + progress = 0.003938 +RE_023 = 2.6453445082E-01 + progress = 0.057835 +RE_024 = 2.6784816876E-01 - progress =-0.012527 +RE_025 = 2.5801631823E-01 + progress = 0.036707 +RE_026 = 2.5274046766E-01 + progress = 0.020448 +RE_027 = 2.4281177005E-01 + progress = 0.039284 +RE_028 = 1.8933368772E-01 + progress = 0.220245 +RE_029 = 1.7191816494E-01 + progress = 0.091983 +RE_030 = 1.5254160292E-01 + progress = 0.112708 +RE_031 = 1.4234190302E-01 + progress = 0.066865 +RE_032 = 8.9581171040E-02 + progress = 0.370662 +RE_033 = 7.5478763127E-02 + progress = 0.157426 +RE_034 = 7.1329825974E-02 + progress = 0.054968 +RE_035 = 6.9593022410E-02 + progress = 0.024349 +RE_036 = 6.2343491249E-02 + progress = 0.104170 +RE_037 = 6.0354554426E-02 + progress = 0.031903 +RE_038 = 6.1681328862E-02 - progress =-0.021983 +RE_039 = 6.2510162956E-02 - progress =-0.013437 +RE_040 = 5.8698335796E-02 + progress = 0.060979 +RE_041 = 5.7083334922E-02 + progress = 0.027514 +RE_042 = 5.6643197066E-02 + progress = 0.007710 +RE_043 = 5.5598461894E-02 + progress = 0.018444 +RE_044 = 5.5492538129E-02 + progress = 0.001905 +RE_045 = 5.4983926338E-02 + progress = 0.009165 +RE_046 = 4.6377586344E-02 + progress = 0.156525 +RE_047 = 4.1943841911E-02 + progress = 0.095601 +RE_048 = 4.1824751105E-02 + progress = 0.002839 +RE_049 = 3.1483970860E-02 + progress = 0.247241 +RE_050 = 1.7501868964E-02 + progress = 0.444102 +RE_051 = 1.4391594077E-02 + progress = 0.177711 +RE_052 = 1.1528190550E-02 + progress = 0.198964 +RE_053 = 1.1039016221E-02 + progress = 0.042433 +RE_054 = 1.0447596988E-02 + progress = 0.053575 +RE_055 = 9.8413139383E-03 + progress = 0.058031 +RE_056 = 8.5772927909E-03 + progress = 0.128440 +RE_057 = 7.9368288235E-03 + progress = 0.074670 +RE_058 = 7.6075715350E-03 + progress = 0.041485 +RE_059 = 7.3262495947E-03 + progress = 0.036979 +RE_060 = 7.0809127151E-03 + progress = 0.033487 +RE_061 = 7.1799358498E-03 - progress =-0.013985 +RE_062 = 7.0163868350E-03 + progress = 0.022779 +RE_063 = 6.7956064986E-03 + progress = 0.031466 +RE_064 = 6.7546418359E-03 + progress = 0.006028 +RE_065 = 5.1111493909E-03 + progress = 0.243313 +RE_066 = 3.8893757997E-03 + progress = 0.239041 +RE_067 = 3.0096784347E-03 + progress = 0.226180 +RE_068 = 2.1662994447E-03 + progress = 0.280222 +RE_069 = 1.9450860693E-03 + progress = 0.102116 +RE_070 = 1.6650073719E-03 + progress = 0.143993 +RE_071 = 1.6041012235E-03 + progress = 0.036580 +RE_072 = 1.3113486557E-03 + progress = 0.182503 +RE_073 = 1.0897147182E-03 + progress = 0.169012 +RE_074 = 1.1141504206E-03 - progress =-0.022424 +RE_075 = 1.0485779211E-03 + progress = 0.058854 +RE_076 = 9.6599757177E-04 + progress = 0.078755 +RE_077 = 9.1595668316E-04 + progress = 0.051802 +RE_078 = 9.0816671590E-04 + progress = 0.008505 +RE_079 = 8.7456646132E-04 + progress = 0.036998 +RE_080 = 8.1945381989E-04 + progress = 0.063017 +RE_081 = 8.0859467931E-04 + progress = 0.013252 +RE_082 = 5.4840909125E-04 + progress = 0.321775 +RE_083 = 5.3873441646E-04 + progress = 0.017641 +RE_084 = 4.7919674095E-04 + progress = 0.110514 +RE_085 = 4.9775758309E-04 - progress =-0.038733 +RE_086 = 4.6159484645E-04 + progress = 0.072651 +RE_087 = 4.5361018374E-04 + progress = 0.017298 +RE_088 = 3.9514766539E-04 + progress = 0.128883 +RE_089 = 3.4792519355E-04 + progress = 0.119506 +RE_090 = 3.1243755080E-04 + progress = 0.101998 +RE_091 = 2.4368886547E-04 + progress = 0.220040 +RE_092 = 2.2017026635E-04 + progress = 0.096511 +RE_093 = 1.7673106723E-04 + progress = 0.197298 +RE_094 = 1.5974160307E-04 + progress = 0.096132 +RE_095 = 1.3841913266E-04 + progress = 0.133481 +RE_096 = 1.3526792350E-04 + progress = 0.022766 +RE_097 = 1.0679363847E-04 + progress = 0.210503 +RE_098 = 1.0071103074E-04 + progress = 0.056957 +RE_099 = 7.8244181321E-05 + progress = 0.223082 +RE_100 = 6.7766564408E-05 + progress = 0.133909 +RE_101 = 6.4510843037E-05 + progress = 0.048043 +RE_102 = 6.6752083366E-05 - progress =-0.034742 +RE_103 = 6.6016588831E-05 -+ progress = 0.011018 +RE_104 = 6.4171931179E-05 + progress = 0.027942 +RE_105 = 5.7772282316E-05 + progress = 0.099727 +RE_106 = 5.5416362277E-05 + progress = 0.040779 +RE_107 = 5.4993659611E-05 + progress = 0.007628 +RE_108 = 4.7585450518E-05 + progress = 0.134710 +RE_109 = 4.0418556736E-05 + progress = 0.150611 +RE_110 = 3.4057116150E-05 + progress = 0.157389 +RE_111 = 3.0546060043E-05 + progress = 0.103093 +RE_112 = 2.8515253811E-05 + progress = 0.066483 +RE_113 = 2.5641664551E-05 + progress = 0.100774 +RE_114 = 2.2432037393E-05 + progress = 0.125172 +RE_115 = 1.8996218810E-05 + progress = 0.153166 +RE_116 = 1.6385564741E-05 + progress = 0.137430 +RE_117 = 1.5670867903E-05 + progress = 0.043617 +RE_118 = 1.5255620308E-05 + progress = 0.026498 +RE_119 = 1.5383549848E-05 - progress =-0.008386 +RE_120 = 1.5512851108E-05 - progress =-0.008405 +RE_121 = 1.5420598676E-05 -+ progress = 0.005947 +RE_122 = 1.5304000281E-05 -+ progress = 0.007561 +RE_123 = 1.5234931495E-05 + progress = 0.004513 +RE_124 = 1.4795844065E-05 + progress = 0.028821 +RE_125 = 1.3547110470E-05 + progress = 0.084398 +RE_126 = 1.2675044460E-05 + progress = 0.064373 +RE_127 = 1.2484563783E-05 + progress = 0.015028 +RE_128 = 1.1134859417E-05 + progress = 0.108110 +RE_129 = 9.0829036463E-06 + progress = 0.184282 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 129 +Total number of matrix-vector products: 129 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5603 +--Everything below is processor times-- +Total time: 0.5386 + Initialization time: 0.1347 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.1275 + make particle: 0.0002 + Internal fields: 0.4033 + one solution: 0.4033 + matvec products: 0.3821 + incident beam: 0.0017 + init solver: 0.0038 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/0.0_18.75/CrossSec-Y b/examples/EELS-sphere/scan/0.0_18.75/CrossSec-Y new file mode 100644 index 00000000..6b3255e0 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_18.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.212806438e-23 +Qext = 6.797025203e-28 +Cabs = 1.150577912e-23 +Qabs = 6.448273051e-28 +Cenh = 1.2128064378E-23 +Crad = 6.2228525498E-25 + +EELS and Cathodoluminescence + +Peels = 2.4259050482E-02 +Pcl = 1.2447204223E-03 diff --git a/examples/EELS-sphere/scan/0.0_18.75/log b/examples/EELS-sphere/scan/0.0_18.75/log new file mode 100644 index 00000000..121efe6b --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_18.75/log @@ -0,0 +1,181 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/0.0_18.75 -beam electron 100 0.0 18.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (0,18.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 3.9014563051E-01 + progress = 0.609854 +RE_002 = 3.4689350340E-01 + progress = 0.110861 +RE_003 = 3.6551618419E-01 - progress =-0.053684 +RE_004 = 3.7139677480E-01 - progress =-0.016088 +RE_005 = 3.4600443915E-01 + progress = 0.068370 +RE_006 = 3.3316298395E-01 + progress = 0.037114 +RE_007 = 3.3731543925E-01 - progress =-0.012464 +RE_008 = 3.2848949490E-01 + progress = 0.026165 +RE_009 = 2.4375551711E-01 + progress = 0.257950 +RE_010 = 2.1944473975E-01 + progress = 0.099734 +RE_011 = 2.2112353377E-01 - progress =-0.007650 +RE_012 = 2.0579969111E-01 + progress = 0.069300 +RE_013 = 2.0361284745E-01 + progress = 0.010626 +RE_014 = 1.7713757049E-01 + progress = 0.130028 +RE_015 = 1.5787113867E-01 + progress = 0.108765 +RE_016 = 1.4900791391E-01 + progress = 0.056142 +RE_017 = 1.2153111610E-01 + progress = 0.184398 +RE_018 = 1.1634232692E-01 + progress = 0.042695 +RE_019 = 9.0681716388E-02 + progress = 0.220561 +RE_020 = 7.7335154079E-02 + progress = 0.147180 +RE_021 = 7.0240459562E-02 + progress = 0.091740 +RE_022 = 6.7154036376E-02 + progress = 0.043941 +RE_023 = 6.4325202144E-02 + progress = 0.042125 +RE_024 = 5.9286325224E-02 + progress = 0.078334 +RE_025 = 5.0569673005E-02 + progress = 0.147026 +RE_026 = 4.9976119349E-02 + progress = 0.011737 +RE_027 = 4.4607762486E-02 + progress = 0.107418 +RE_028 = 3.8475019626E-02 + progress = 0.137482 +RE_029 = 3.2476865895E-02 + progress = 0.155897 +RE_030 = 3.1690654645E-02 + progress = 0.024208 +RE_031 = 3.0040504283E-02 + progress = 0.052071 +RE_032 = 2.1183607692E-02 + progress = 0.294832 +RE_033 = 1.9231005871E-02 + progress = 0.092175 +RE_034 = 1.7756485377E-02 + progress = 0.076674 +RE_035 = 1.7882340991E-02 - progress =-0.007088 +RE_036 = 1.6257436383E-02 + progress = 0.090866 +RE_037 = 1.4315147002E-02 + progress = 0.119471 +RE_038 = 1.3863026270E-02 + progress = 0.031583 +RE_039 = 1.3071519780E-02 + progress = 0.057095 +RE_040 = 1.1595129242E-02 + progress = 0.112947 +RE_041 = 1.0513971303E-02 + progress = 0.093242 +RE_042 = 1.0316495081E-02 + progress = 0.018782 +RE_043 = 9.3600326527E-03 + progress = 0.092712 +RE_044 = 8.7172686374E-03 + progress = 0.068671 +RE_045 = 8.0086417007E-03 + progress = 0.081290 +RE_046 = 7.2351138172E-03 + progress = 0.096587 +RE_047 = 6.4276913386E-03 + progress = 0.111598 +RE_048 = 5.7949065210E-03 + progress = 0.098447 +RE_049 = 5.1806487331E-03 + progress = 0.106000 +RE_050 = 4.4116283994E-03 + progress = 0.148441 +RE_051 = 4.3335272098E-03 + progress = 0.017703 +RE_052 = 3.9496617031E-03 + progress = 0.088580 +RE_053 = 3.9648916905E-03 - progress =-0.003856 +RE_054 = 3.2732021574E-03 + progress = 0.174454 +RE_055 = 3.1148526584E-03 + progress = 0.048378 +RE_056 = 2.9148616298E-03 + progress = 0.064206 +RE_057 = 2.6444383303E-03 + progress = 0.092774 +RE_058 = 2.5598738393E-03 + progress = 0.031978 +RE_059 = 2.5284861590E-03 + progress = 0.012261 +RE_060 = 2.5339314448E-03 - progress =-0.002154 +RE_061 = 2.5124257245E-03 + progress = 0.008487 +RE_062 = 2.4814685401E-03 + progress = 0.012322 +RE_063 = 2.4537587758E-03 + progress = 0.011167 +RE_064 = 2.4397958879E-03 + progress = 0.005690 +RE_065 = 2.4278728279E-03 + progress = 0.004887 +RE_066 = 2.3580825594E-03 + progress = 0.028745 +RE_067 = 2.2839206296E-03 + progress = 0.031450 +RE_068 = 2.0341609652E-03 + progress = 0.109356 +RE_069 = 1.8205999398E-03 + progress = 0.104987 +RE_070 = 1.6627517781E-03 + progress = 0.086701 +RE_071 = 1.5808369294E-03 + progress = 0.049265 +RE_072 = 1.3323543054E-03 + progress = 0.157184 +RE_073 = 1.2135528833E-03 + progress = 0.089167 +RE_074 = 1.1253446857E-03 + progress = 0.072686 +RE_075 = 9.9356963671E-04 + progress = 0.117097 +RE_076 = 9.4590673704E-04 + progress = 0.047971 +RE_077 = 6.5580502032E-04 + progress = 0.306692 +RE_078 = 4.7964149577E-04 + progress = 0.268622 +RE_079 = 4.5493222417E-04 + progress = 0.051516 +RE_080 = 4.1564771401E-04 + progress = 0.086352 +RE_081 = 4.2596312323E-04 - progress =-0.024818 +RE_082 = 4.2252952407E-04 -+ progress = 0.008061 +RE_083 = 4.2034793986E-04 -+ progress = 0.005163 +RE_084 = 4.2044135131E-04 - progress =-0.000222 +RE_085 = 4.1856793935E-04 -+ progress = 0.004456 +RE_086 = 4.2110765068E-04 - progress =-0.006068 +RE_087 = 4.1924967932E-04 -+ progress = 0.004412 +RE_088 = 4.1459431412E-04 + progress = 0.011104 +RE_089 = 4.0252455885E-04 + progress = 0.029112 +RE_090 = 3.7056332566E-04 + progress = 0.079402 +RE_091 = 2.8022584007E-04 + progress = 0.243784 +RE_092 = 2.6643766780E-04 + progress = 0.049204 +RE_093 = 1.7438492562E-04 + progress = 0.345494 +RE_094 = 1.2790478978E-04 + progress = 0.266538 +RE_095 = 1.0944428628E-04 + progress = 0.144330 +RE_096 = 8.4850826777E-05 + progress = 0.224712 +RE_097 = 6.7766937036E-05 + progress = 0.201340 +RE_098 = 6.1644327392E-05 + progress = 0.090348 +RE_099 = 5.8764028572E-05 + progress = 0.046724 +RE_100 = 6.0273175301E-05 - progress =-0.025681 +RE_101 = 6.0983088521E-05 - progress =-0.011778 +RE_102 = 6.2298279766E-05 - progress =-0.021566 +RE_103 = 5.9121195475E-05 -+ progress = 0.050998 +RE_104 = 5.8151839680E-05 + progress = 0.016396 +RE_105 = 5.7689991509E-05 + progress = 0.007942 +RE_106 = 5.2972376888E-05 + progress = 0.081775 +RE_107 = 4.9165011455E-05 + progress = 0.071875 +RE_108 = 4.5755928976E-05 + progress = 0.069340 +RE_109 = 4.5353412012E-05 + progress = 0.008797 +RE_110 = 4.3390141750E-05 + progress = 0.043288 +RE_111 = 2.7207142270E-05 + progress = 0.372965 +RE_112 = 2.2988742872E-05 + progress = 0.155048 +RE_113 = 1.9148285524E-05 + progress = 0.167058 +RE_114 = 1.5369765876E-05 + progress = 0.197329 +RE_115 = 1.3523293644E-05 + progress = 0.120137 +RE_116 = 1.3631857044E-05 - progress =-0.008028 +RE_117 = 1.1403480868E-05 + progress = 0.163468 +RE_118 = 8.8310423118E-06 + progress = 0.225584 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 118 +Total number of matrix-vector products: 118 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5477 +--Everything below is processor times-- +Total time: 0.5063 + Initialization time: 0.1265 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.1193 + make particle: 0.0002 + Internal fields: 0.3791 + one solution: 0.3791 + matvec products: 0.3599 + incident beam: 0.0013 + init solver: 0.0036 + one iteration: 0.0032 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/0.0_28.125/CrossSec-Y b/examples/EELS-sphere/scan/0.0_28.125/CrossSec-Y new file mode 100644 index 00000000..04f9a644 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_28.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.053977985e-23 +Qext = 5.906890586e-28 +Cabs = 1.005168119e-23 +Qabs = 5.633341666e-28 +Cenh = 1.0539779854E-23 +Crad = 4.8809866290E-25 + +EELS and Cathodoluminescence + +Peels = 2.1082098806E-02 +Pcl = 9.7631491180E-04 diff --git a/examples/EELS-sphere/scan/0.0_28.125/log b/examples/EELS-sphere/scan/0.0_28.125/log new file mode 100644 index 00000000..87801e7c --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_28.125/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/0.0_28.125 -beam electron 100 0.0 28.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (0,28.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 4.3745901664E-01 + progress = 0.562541 +RE_002 = 4.0652574825E-01 + progress = 0.070711 +RE_003 = 3.9818064312E-01 + progress = 0.020528 +RE_004 = 3.8757505266E-01 + progress = 0.026635 +RE_005 = 3.9288803294E-01 - progress =-0.013708 +RE_006 = 3.2765693642E-01 + progress = 0.166030 +RE_007 = 3.0647355059E-01 + progress = 0.064651 +RE_008 = 2.8318078242E-01 + progress = 0.076003 +RE_009 = 2.7869006978E-01 + progress = 0.015858 +RE_010 = 2.3099556548E-01 + progress = 0.171138 +RE_011 = 2.2929024793E-01 + progress = 0.007382 +RE_012 = 2.2684066669E-01 + progress = 0.010683 +RE_013 = 1.5424613937E-01 + progress = 0.320024 +RE_014 = 1.4341195663E-01 + progress = 0.070240 +RE_015 = 1.2328484642E-01 + progress = 0.140345 +RE_016 = 1.2095323395E-01 + progress = 0.018912 +RE_017 = 1.0465956371E-01 + progress = 0.134710 +RE_018 = 1.0069627373E-01 + progress = 0.037868 +RE_019 = 9.1122992283E-02 + progress = 0.095071 +RE_020 = 7.9968175997E-02 + progress = 0.122415 +RE_021 = 7.5360300959E-02 + progress = 0.057621 +RE_022 = 6.7979736091E-02 + progress = 0.097937 +RE_023 = 5.7481957068E-02 + progress = 0.154425 +RE_024 = 5.3311555735E-02 + progress = 0.072551 +RE_025 = 4.8152121308E-02 + progress = 0.096779 +RE_026 = 4.5381217278E-02 + progress = 0.057545 +RE_027 = 4.3742570689E-02 + progress = 0.036108 +RE_028 = 4.2678168684E-02 + progress = 0.024333 +RE_029 = 4.1978216461E-02 + progress = 0.016401 +RE_030 = 4.1579656752E-02 + progress = 0.009494 +RE_031 = 4.1965105838E-02 - progress =-0.009270 +RE_032 = 4.1803104016E-02 -+ progress = 0.003860 +RE_033 = 4.1948718742E-02 - progress =-0.003483 +RE_034 = 4.2252442946E-02 - progress =-0.007240 +RE_035 = 4.1948326261E-02 -+ progress = 0.007198 +RE_036 = 3.9853093380E-02 + progress = 0.049948 +RE_037 = 3.9575008578E-02 + progress = 0.006978 +RE_038 = 3.8802299267E-02 + progress = 0.019525 +RE_039 = 3.7078152992E-02 + progress = 0.044434 +RE_040 = 3.0625437943E-02 + progress = 0.174030 +RE_041 = 3.0333386910E-02 + progress = 0.009536 +RE_042 = 2.7503337635E-02 + progress = 0.093298 +RE_043 = 2.5765986738E-02 + progress = 0.063169 +RE_044 = 2.2877497296E-02 + progress = 0.112105 +RE_045 = 2.1364823795E-02 + progress = 0.066121 +RE_046 = 2.0770554748E-02 + progress = 0.027815 +RE_047 = 1.9903561608E-02 + progress = 0.041741 +RE_048 = 1.6564696441E-02 + progress = 0.167752 +RE_049 = 1.6062290072E-02 + progress = 0.030330 +RE_050 = 1.4307877084E-02 + progress = 0.109226 +RE_051 = 1.3335045941E-02 + progress = 0.067993 +RE_052 = 1.2532219334E-02 + progress = 0.060204 +RE_053 = 1.0651964886E-02 + progress = 0.150034 +RE_054 = 1.0111308447E-02 + progress = 0.050756 +RE_055 = 9.3136003988E-03 + progress = 0.078893 +RE_056 = 8.2060805899E-03 + progress = 0.118914 +RE_057 = 6.7821042398E-03 + progress = 0.173527 +RE_058 = 4.2913410275E-03 + progress = 0.367255 +RE_059 = 4.3183604993E-03 - progress =-0.006296 +RE_060 = 4.2098744363E-03 + progress = 0.025122 +RE_061 = 4.3110153064E-03 - progress =-0.024025 +RE_062 = 3.3845864820E-03 + progress = 0.214898 +RE_063 = 3.0903645251E-03 + progress = 0.086930 +RE_064 = 2.9851618354E-03 + progress = 0.034042 +RE_065 = 2.9369955026E-03 + progress = 0.016135 +RE_066 = 2.6479019443E-03 + progress = 0.098432 +RE_067 = 1.7494148614E-03 + progress = 0.339320 +RE_068 = 1.6151331266E-03 + progress = 0.076758 +RE_069 = 9.4498456750E-04 + progress = 0.414918 +RE_070 = 8.9182044138E-04 + progress = 0.056259 +RE_071 = 9.0556821581E-04 - progress =-0.015415 +RE_072 = 8.7237428742E-04 + progress = 0.036655 +RE_073 = 8.8160774570E-04 - progress =-0.010584 +RE_074 = 8.4357284560E-04 + progress = 0.043143 +RE_075 = 8.2419852092E-04 + progress = 0.022967 +RE_076 = 8.0291664211E-04 + progress = 0.025821 +RE_077 = 7.8351077001E-04 + progress = 0.024169 +RE_078 = 7.3520266302E-04 + progress = 0.061656 +RE_079 = 7.3306866776E-04 + progress = 0.002903 +RE_080 = 7.1832684004E-04 + progress = 0.020110 +RE_081 = 6.8647751592E-04 + progress = 0.044338 +RE_082 = 6.6495364750E-04 + progress = 0.031354 +RE_083 = 6.5685919504E-04 + progress = 0.012173 +RE_084 = 6.3346423702E-04 + progress = 0.035616 +RE_085 = 5.9922854264E-04 + progress = 0.054045 +RE_086 = 4.4570515122E-04 + progress = 0.256202 +RE_087 = 3.9119428375E-04 + progress = 0.122303 +RE_088 = 3.9982794629E-04 - progress =-0.022070 +RE_089 = 3.8027540708E-04 + progress = 0.048902 +RE_090 = 3.1640060485E-04 + progress = 0.167970 +RE_091 = 2.9713499320E-04 + progress = 0.060890 +RE_092 = 2.8918729289E-04 + progress = 0.026748 +RE_093 = 1.4819476657E-04 + progress = 0.487547 +RE_094 = 1.4784369874E-04 + progress = 0.002369 +RE_095 = 1.3980393869E-04 + progress = 0.054380 +RE_096 = 1.1934152328E-04 + progress = 0.146365 +RE_097 = 7.8922569399E-05 + progress = 0.338683 +RE_098 = 8.0171767231E-05 - progress =-0.015828 +RE_099 = 6.4361853410E-05 + progress = 0.197201 +RE_100 = 5.8906549797E-05 + progress = 0.084760 +RE_101 = 6.0701327155E-05 - progress =-0.030468 +RE_102 = 5.4783149874E-05 + progress = 0.097497 +RE_103 = 4.9063204843E-05 + progress = 0.104411 +RE_104 = 4.7488807516E-05 + progress = 0.032089 +RE_105 = 3.0645548332E-05 + progress = 0.354679 +RE_106 = 2.4510931541E-05 + progress = 0.200180 +RE_107 = 2.0870657859E-05 + progress = 0.148516 +RE_108 = 2.0049240049E-05 + progress = 0.039358 +RE_109 = 1.8840436796E-05 + progress = 0.060292 +RE_110 = 1.6704500598E-05 + progress = 0.113370 +RE_111 = 1.7351074491E-05 - progress =-0.038707 +RE_112 = 1.5357567478E-05 + progress = 0.114892 +RE_113 = 1.2960487857E-05 + progress = 0.156085 +RE_114 = 1.3586966743E-05 - progress =-0.048338 +RE_115 = 1.3215553299E-05 -+ progress = 0.027336 +RE_116 = 1.3499249477E-05 - progress =-0.021467 +RE_117 = 1.2872095783E-05 + progress = 0.046458 +RE_118 = 1.3463971285E-05 - progress =-0.045981 +RE_119 = 1.2341041456E-05 + progress = 0.083403 +RE_120 = 1.1547724589E-05 + progress = 0.064283 +RE_121 = 1.0677083545E-05 + progress = 0.075395 +RE_122 = 1.0673940511E-05 + progress = 0.000294 +RE_123 = 8.8777777356E-06 + progress = 0.168276 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4737 +--Everything below is processor times-- +Total time: 0.4679 + Initialization time: 0.1204 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1130 + make particle: 0.0002 + Internal fields: 0.3470 + one solution: 0.3470 + matvec products: 0.3293 + incident beam: 0.0014 + init solver: 0.0035 + one iteration: 0.0031 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/0.0_37.5/CrossSec-Y b/examples/EELS-sphere/scan/0.0_37.5/CrossSec-Y new file mode 100644 index 00000000..dcb35863 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_37.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 8.990465974e-24 +Qext = 5.03859659e-28 +Cabs = 8.488809289e-24 +Qabs = 4.757449242e-28 +Cenh = 8.9904659741E-24 +Crad = 5.0165668496E-25 + +EELS and Cathodoluminescence + +Peels = 1.7983097807E-02 +Pcl = 1.0034342221E-03 diff --git a/examples/EELS-sphere/scan/0.0_37.5/log b/examples/EELS-sphere/scan/0.0_37.5/log new file mode 100644 index 00000000..e6eb8a27 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_37.5/log @@ -0,0 +1,184 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/0.0_37.5 -beam electron 100 0.0 37.5 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (0,37.5,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 4.6043516722E-01 + progress = 0.539565 +RE_002 = 4.2766287034E-01 + progress = 0.071177 +RE_003 = 4.0293652148E-01 + progress = 0.057817 +RE_004 = 4.3617373820E-01 - progress =-0.082487 +RE_005 = 3.8039062665E-01 + progress = 0.127892 +RE_006 = 2.6414618363E-01 + progress = 0.305592 +RE_007 = 2.5503834550E-01 + progress = 0.034480 +RE_008 = 2.4594691802E-01 + progress = 0.035647 +RE_009 = 2.0146912839E-01 + progress = 0.180843 +RE_010 = 1.6546059915E-01 + progress = 0.178730 +RE_011 = 1.5547579779E-01 + progress = 0.060345 +RE_012 = 1.3708163645E-01 + progress = 0.118309 +RE_013 = 1.3204868895E-01 + progress = 0.036715 +RE_014 = 1.2133575850E-01 + progress = 0.081129 +RE_015 = 1.1985495915E-01 + progress = 0.012204 +RE_016 = 1.1422599553E-01 + progress = 0.046965 +RE_017 = 9.5782399959E-02 + progress = 0.161466 +RE_018 = 7.8716231357E-02 + progress = 0.178176 +RE_019 = 6.8563395119E-02 + progress = 0.128980 +RE_020 = 6.2897409379E-02 + progress = 0.082639 +RE_021 = 6.2977949019E-02 - progress =-0.001280 +RE_022 = 5.9930485971E-02 + progress = 0.048389 +RE_023 = 5.6731477524E-02 + progress = 0.053379 +RE_024 = 5.6573804635E-02 + progress = 0.002779 +RE_025 = 5.6053356815E-02 + progress = 0.009199 +RE_026 = 5.6303736697E-02 - progress =-0.004467 +RE_027 = 5.7134052755E-02 - progress =-0.014747 +RE_028 = 5.6970184576E-02 -+ progress = 0.002868 +RE_029 = 5.7749583220E-02 - progress =-0.013681 +RE_030 = 5.7536663820E-02 -+ progress = 0.003687 +RE_031 = 5.4538066403E-02 + progress = 0.052116 +RE_032 = 5.1671910902E-02 + progress = 0.052553 +RE_033 = 5.0599418593E-02 + progress = 0.020756 +RE_034 = 4.9882234832E-02 + progress = 0.014174 +RE_035 = 4.0213062419E-02 + progress = 0.193840 +RE_036 = 3.3786562272E-02 + progress = 0.159811 +RE_037 = 2.8377043499E-02 + progress = 0.160109 +RE_038 = 2.8102461119E-02 + progress = 0.009676 +RE_039 = 2.3936653038E-02 + progress = 0.148236 +RE_040 = 2.1483234467E-02 + progress = 0.102496 +RE_041 = 1.6033693372E-02 + progress = 0.253665 +RE_042 = 1.0877937717E-02 + progress = 0.321558 +RE_043 = 8.4644045928E-03 + progress = 0.221874 +RE_044 = 7.3057742441E-03 + progress = 0.136883 +RE_045 = 6.5526384247E-03 + progress = 0.103088 +RE_046 = 6.4628683214E-03 + progress = 0.013700 +RE_047 = 6.4672798329E-03 - progress =-0.000683 +RE_048 = 6.5116470701E-03 - progress =-0.006860 +RE_049 = 6.4021668048E-03 + progress = 0.016813 +RE_050 = 5.4859148549E-03 + progress = 0.143116 +RE_051 = 5.0371003487E-03 + progress = 0.081812 +RE_052 = 4.4960921605E-03 + progress = 0.107405 +RE_053 = 4.2899622772E-03 + progress = 0.045846 +RE_054 = 3.9895650364E-03 + progress = 0.070023 +RE_055 = 3.8547772896E-03 + progress = 0.033785 +RE_056 = 3.9082029047E-03 - progress =-0.013860 +RE_057 = 3.7793772380E-03 + progress = 0.032963 +RE_058 = 3.7722259486E-03 + progress = 0.001892 +RE_059 = 3.7059522981E-03 + progress = 0.017569 +RE_060 = 3.7580390770E-03 - progress =-0.014055 +RE_061 = 3.7497396199E-03 -+ progress = 0.002208 +RE_062 = 3.0661280050E-03 + progress = 0.182309 +RE_063 = 2.7699403782E-03 + progress = 0.096600 +RE_064 = 2.6555399681E-03 + progress = 0.041301 +RE_065 = 2.0340583837E-03 + progress = 0.234032 +RE_066 = 1.7549571608E-03 + progress = 0.137214 +RE_067 = 1.5773681204E-03 + progress = 0.101193 +RE_068 = 1.5312429412E-03 + progress = 0.029242 +RE_069 = 1.1071061851E-03 + progress = 0.276989 +RE_070 = 1.0351205303E-03 + progress = 0.065021 +RE_071 = 9.1659020342E-04 + progress = 0.114509 +RE_072 = 8.3795189907E-04 + progress = 0.085794 +RE_073 = 7.5324692549E-04 + progress = 0.101086 +RE_074 = 7.2044569093E-04 + progress = 0.043546 +RE_075 = 6.8355292031E-04 + progress = 0.051208 +RE_076 = 6.7302981818E-04 + progress = 0.015395 +RE_077 = 6.6623292999E-04 + progress = 0.010099 +RE_078 = 6.4723404252E-04 + progress = 0.028517 +RE_079 = 6.2582507459E-04 + progress = 0.033078 +RE_080 = 6.0934410095E-04 + progress = 0.026335 +RE_081 = 6.0989260935E-04 - progress =-0.000900 +RE_082 = 6.1373212192E-04 - progress =-0.006295 +RE_083 = 6.0478466120E-04 + progress = 0.014579 +RE_084 = 6.0199994555E-04 + progress = 0.004604 +RE_085 = 5.4991978951E-04 + progress = 0.086512 +RE_086 = 5.2639947046E-04 + progress = 0.042770 +RE_087 = 4.6012922062E-04 + progress = 0.125893 +RE_088 = 3.7541156861E-04 + progress = 0.184117 +RE_089 = 2.9692062208E-04 + progress = 0.209080 +RE_090 = 2.6364073367E-04 + progress = 0.112083 +RE_091 = 2.2789802293E-04 + progress = 0.135574 +RE_092 = 2.3050418038E-04 - progress =-0.011436 +RE_093 = 1.6837284633E-04 + progress = 0.269545 +RE_094 = 1.2253356162E-04 + progress = 0.272249 +RE_095 = 9.0748973055E-05 + progress = 0.259395 +RE_096 = 8.7284451692E-05 + progress = 0.038177 +RE_097 = 8.1525671191E-05 + progress = 0.065977 +RE_098 = 7.6645083016E-05 + progress = 0.059866 +RE_099 = 7.6146200603E-05 + progress = 0.006509 +RE_100 = 6.7550690912E-05 + progress = 0.112882 +RE_101 = 5.7937466823E-05 + progress = 0.142311 +RE_102 = 5.4747684029E-05 + progress = 0.055056 +RE_103 = 4.9582158753E-05 + progress = 0.094351 +RE_104 = 3.9585312537E-05 + progress = 0.201622 +RE_105 = 3.7371265759E-05 + progress = 0.055931 +RE_106 = 3.4106467799E-05 + progress = 0.087361 +RE_107 = 3.4692079184E-05 - progress =-0.017170 +RE_108 = 3.3699114038E-05 + progress = 0.028622 +RE_109 = 3.4052296360E-05 - progress =-0.010480 +RE_110 = 3.1429659664E-05 + progress = 0.077018 +RE_111 = 2.9911044089E-05 + progress = 0.048318 +RE_112 = 2.9175114305E-05 + progress = 0.024604 +RE_113 = 2.2636437418E-05 + progress = 0.224118 +RE_114 = 2.1663778534E-05 + progress = 0.042969 +RE_115 = 1.5006295367E-05 + progress = 0.307309 +RE_116 = 1.3569923046E-05 + progress = 0.095718 +RE_117 = 1.2204658871E-05 + progress = 0.100610 +RE_118 = 1.1779120267E-05 + progress = 0.034867 +RE_119 = 1.0367021849E-05 + progress = 0.119881 +RE_120 = 1.0043763919E-05 + progress = 0.031181 +RE_121 = 9.7186733302E-06 + progress = 0.032367 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 121 +Total number of matrix-vector products: 121 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4835 +--Everything below is processor times-- +Total time: 0.4747 + Initialization time: 0.1346 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1275 + make particle: 0.0002 + Internal fields: 0.3393 + one solution: 0.3393 + matvec products: 0.3228 + incident beam: 0.0011 + init solver: 0.0022 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/0.0_46.875/CrossSec-Y b/examples/EELS-sphere/scan/0.0_46.875/CrossSec-Y new file mode 100644 index 00000000..09915f9f --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_46.875/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 9.601443877e-24 +Qext = 5.381011675e-28 +Cabs = 9.031906831e-24 +Qabs = 5.061821611e-28 +Cenh = 9.6014438765E-24 +Crad = 5.6953704536E-25 + +EELS and Cathodoluminescence + +Peels = 1.9205200801E-02 +Pcl = 1.1392112957E-03 diff --git a/examples/EELS-sphere/scan/0.0_46.875/log b/examples/EELS-sphere/scan/0.0_46.875/log new file mode 100644 index 00000000..1d17e6b9 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_46.875/log @@ -0,0 +1,177 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/0.0_46.875 -beam electron 100 0.0 46.875 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (0,46.875,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.7714678975E-01 + progress = 0.022853 +RE_002 = 1.0685955803E+00 - progress =-0.093588 +RE_003 = 7.6097531561E-01 + progress = 0.287873 +RE_004 = 6.5402212331E-01 + progress = 0.140548 +RE_005 = 4.5127523343E-01 + progress = 0.310000 +RE_006 = 3.9116980279E-01 + progress = 0.133190 +RE_007 = 3.8815657215E-01 + progress = 0.007703 +RE_008 = 2.6570378577E-01 + progress = 0.315473 +RE_009 = 2.1357268707E-01 + progress = 0.196200 +RE_010 = 1.8833686109E-01 + progress = 0.118160 +RE_011 = 1.6875472226E-01 + progress = 0.103974 +RE_012 = 1.6748003295E-01 + progress = 0.007554 +RE_013 = 1.5212182704E-01 + progress = 0.091702 +RE_014 = 1.3518554995E-01 + progress = 0.111334 +RE_015 = 1.3444536324E-01 + progress = 0.005475 +RE_016 = 1.1681980400E-01 + progress = 0.131098 +RE_017 = 1.0509272724E-01 + progress = 0.100386 +RE_018 = 9.4379675276E-02 + progress = 0.101939 +RE_019 = 8.7641540606E-02 + progress = 0.071394 +RE_020 = 8.6969272341E-02 + progress = 0.007671 +RE_021 = 8.7055014378E-02 - progress =-0.000986 +RE_022 = 8.3198338010E-02 + progress = 0.044302 +RE_023 = 7.6072711776E-02 + progress = 0.085646 +RE_024 = 7.4638722459E-02 + progress = 0.018850 +RE_025 = 6.9799192768E-02 + progress = 0.064839 +RE_026 = 6.6817789005E-02 + progress = 0.042714 +RE_027 = 6.4993025461E-02 + progress = 0.027310 +RE_028 = 5.5623872440E-02 + progress = 0.144156 +RE_029 = 4.7801386658E-02 + progress = 0.140632 +RE_030 = 3.7551501692E-02 + progress = 0.214427 +RE_031 = 3.7110252212E-02 + progress = 0.011751 +RE_032 = 3.5932906446E-02 + progress = 0.031726 +RE_033 = 3.0970190549E-02 + progress = 0.138111 +RE_034 = 2.1820510157E-02 + progress = 0.295435 +RE_035 = 1.9030884851E-02 + progress = 0.127844 +RE_036 = 1.6827315866E-02 + progress = 0.115789 +RE_037 = 1.6039551846E-02 + progress = 0.046815 +RE_038 = 1.3809778702E-02 + progress = 0.139017 +RE_039 = 1.2813981865E-02 + progress = 0.072108 +RE_040 = 1.3006061367E-02 - progress =-0.014990 +RE_041 = 1.2724396625E-02 + progress = 0.021656 +RE_042 = 1.1291381284E-02 + progress = 0.112620 +RE_043 = 1.1209125580E-02 + progress = 0.007285 +RE_044 = 8.7552564993E-03 + progress = 0.218917 +RE_045 = 7.6349987709E-03 + progress = 0.127953 +RE_046 = 7.3522481114E-03 + progress = 0.037033 +RE_047 = 6.8169088281E-03 + progress = 0.072813 +RE_048 = 6.5690893678E-03 + progress = 0.036354 +RE_049 = 6.0966391187E-03 + progress = 0.071920 +RE_050 = 5.7105189150E-03 + progress = 0.063333 +RE_051 = 5.1392755024E-03 + progress = 0.100034 +RE_052 = 4.6722478778E-03 + progress = 0.090874 +RE_053 = 4.4720503746E-03 + progress = 0.042848 +RE_054 = 4.1856078335E-03 + progress = 0.064052 +RE_055 = 3.7473149556E-03 + progress = 0.104714 +RE_056 = 3.5067668258E-03 + progress = 0.064192 +RE_057 = 3.0873279830E-03 + progress = 0.119608 +RE_058 = 2.8247407969E-03 + progress = 0.085053 +RE_059 = 2.8327103065E-03 - progress =-0.002821 +RE_060 = 2.8204491447E-03 + progress = 0.004328 +RE_061 = 2.6523513307E-03 + progress = 0.059600 +RE_062 = 2.3613621247E-03 + progress = 0.109710 +RE_063 = 2.3243179014E-03 + progress = 0.015688 +RE_064 = 2.1112148989E-03 + progress = 0.091684 +RE_065 = 1.8484245183E-03 + progress = 0.124474 +RE_066 = 1.8193090466E-03 + progress = 0.015752 +RE_067 = 1.6277788806E-03 + progress = 0.105276 +RE_068 = 9.8088245849E-04 + progress = 0.397411 +RE_069 = 8.5050974115E-04 + progress = 0.132914 +RE_070 = 7.2980159687E-04 + progress = 0.141924 +RE_071 = 6.1662645039E-04 + progress = 0.155077 +RE_072 = 5.7217749834E-04 + progress = 0.072084 +RE_073 = 5.3116192196E-04 + progress = 0.071683 +RE_074 = 4.8608437822E-04 + progress = 0.084866 +RE_075 = 4.3937750321E-04 + progress = 0.096088 +RE_076 = 3.8244538295E-04 + progress = 0.129574 +RE_077 = 3.7337382418E-04 + progress = 0.023720 +RE_078 = 3.6549654561E-04 + progress = 0.021098 +RE_079 = 3.5545431495E-04 + progress = 0.027476 +RE_080 = 3.4868961795E-04 + progress = 0.019031 +RE_081 = 3.4752645214E-04 + progress = 0.003336 +RE_082 = 3.3187513234E-04 + progress = 0.045036 +RE_083 = 3.0751178395E-04 + progress = 0.073411 +RE_084 = 3.0271430649E-04 + progress = 0.015601 +RE_085 = 2.7100948818E-04 + progress = 0.104735 +RE_086 = 2.0412288546E-04 + progress = 0.246805 +RE_087 = 1.9706337097E-04 + progress = 0.034585 +RE_088 = 1.7371234358E-04 + progress = 0.118495 +RE_089 = 1.5478687320E-04 + progress = 0.108947 +RE_090 = 1.3388304905E-04 + progress = 0.135049 +RE_091 = 1.2915048436E-04 + progress = 0.035348 +RE_092 = 1.1568382501E-04 + progress = 0.104271 +RE_093 = 1.1126277798E-04 + progress = 0.038217 +RE_094 = 9.6032683037E-05 + progress = 0.136884 +RE_095 = 9.0375623402E-05 + progress = 0.058908 +RE_096 = 8.1964949121E-05 + progress = 0.093064 +RE_097 = 7.2725628740E-05 + progress = 0.112723 +RE_098 = 5.1776749745E-05 + progress = 0.288054 +RE_099 = 5.1387591622E-05 + progress = 0.007516 +RE_100 = 4.3768314002E-05 + progress = 0.148271 +RE_101 = 4.1252109936E-05 + progress = 0.057489 +RE_102 = 3.1582432771E-05 + progress = 0.234404 +RE_103 = 2.5244598823E-05 + progress = 0.200676 +RE_104 = 2.2706391760E-05 + progress = 0.100545 +RE_105 = 2.1822896682E-05 + progress = 0.038910 +RE_106 = 1.9344635938E-05 + progress = 0.113562 +RE_107 = 1.9666423478E-05 - progress =-0.016634 +RE_108 = 1.7820613457E-05 + progress = 0.093856 +RE_109 = 1.7361087063E-05 + progress = 0.025786 +RE_110 = 1.5253161955E-05 + progress = 0.121417 +RE_111 = 1.4410470357E-05 + progress = 0.055247 +RE_112 = 1.3534324876E-05 + progress = 0.060799 +RE_113 = 1.2810291723E-05 + progress = 0.053496 +RE_114 = 7.6929669393E-06 + progress = 0.399470 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 114 +Total number of matrix-vector products: 114 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4729 +--Everything below is processor times-- +Total time: 0.4683 + Initialization time: 0.1377 + init interaction: 0.0000 + init Dmatrix: 0.0092 + FFT setup: 0.1277 + make particle: 0.0002 + Internal fields: 0.3299 + one solution: 0.3299 + matvec products: 0.3133 + incident beam: 0.0015 + init solver: 0.0035 + one iteration: 0.0032 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/0.0_56.25/CrossSec-Y b/examples/EELS-sphere/scan/0.0_56.25/CrossSec-Y new file mode 100644 index 00000000..98b88946 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_56.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.084023598e-23 +Qext = 6.075277546e-28 +Cabs = 1.015298734e-23 +Qabs = 5.690117455e-28 +Cenh = 1.0840235983E-23 +Crad = 6.8724864748E-25 + +EELS and Cathodoluminescence + +Peels = 2.1683083447E-02 +Pcl = 1.3746628574E-03 diff --git a/examples/EELS-sphere/scan/0.0_56.25/log b/examples/EELS-sphere/scan/0.0_56.25/log new file mode 100644 index 00000000..aff5c6ff --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_56.25/log @@ -0,0 +1,177 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/0.0_56.25 -beam electron 100 0.0 56.25 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (0,56.25,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0960969567E+00 - progress =-0.096097 +RE_002 = 9.9399244365E-01 + progress = 0.093153 +RE_003 = 8.8323165944E-01 + progress = 0.111430 +RE_004 = 7.0512142659E-01 + progress = 0.201657 +RE_005 = 5.4096741674E-01 + progress = 0.232802 +RE_006 = 4.4648746554E-01 + progress = 0.174650 +RE_007 = 3.5439243820E-01 + progress = 0.206266 +RE_008 = 2.8275932359E-01 + progress = 0.202129 +RE_009 = 2.5140230219E-01 + progress = 0.110897 +RE_010 = 2.4335245986E-01 + progress = 0.032020 +RE_011 = 2.2117627840E-01 + progress = 0.091128 +RE_012 = 1.8781703784E-01 + progress = 0.150826 +RE_013 = 1.7244906110E-01 + progress = 0.081824 +RE_014 = 1.5206338139E-01 + progress = 0.118213 +RE_015 = 1.3883551408E-01 + progress = 0.086989 +RE_016 = 1.3316147967E-01 + progress = 0.040869 +RE_017 = 1.2707091014E-01 + progress = 0.045738 +RE_018 = 1.1902902377E-01 + progress = 0.063287 +RE_019 = 1.0841587681E-01 + progress = 0.089164 +RE_020 = 1.0157369159E-01 + progress = 0.063111 +RE_021 = 9.5686514771E-02 + progress = 0.057960 +RE_022 = 9.2943761238E-02 + progress = 0.028664 +RE_023 = 7.2829187896E-02 + progress = 0.216417 +RE_024 = 6.7030763358E-02 + progress = 0.079617 +RE_025 = 6.0816625947E-02 + progress = 0.092706 +RE_026 = 5.7480527570E-02 + progress = 0.054855 +RE_027 = 4.5377636031E-02 + progress = 0.210556 +RE_028 = 3.7093944063E-02 + progress = 0.182550 +RE_029 = 3.5987010545E-02 + progress = 0.029841 +RE_030 = 3.2372361248E-02 + progress = 0.100443 +RE_031 = 2.9548469899E-02 + progress = 0.087232 +RE_032 = 2.9368547323E-02 + progress = 0.006089 +RE_033 = 2.6749671005E-02 + progress = 0.089173 +RE_034 = 2.3904483390E-02 + progress = 0.106363 +RE_035 = 2.0446856741E-02 + progress = 0.144643 +RE_036 = 2.0181259726E-02 + progress = 0.012990 +RE_037 = 1.9258595059E-02 + progress = 0.045719 +RE_038 = 1.8477375691E-02 + progress = 0.040565 +RE_039 = 1.6128798204E-02 + progress = 0.127106 +RE_040 = 1.4893550024E-02 + progress = 0.076586 +RE_041 = 1.4813073693E-02 + progress = 0.005403 +RE_042 = 1.4719536393E-02 + progress = 0.006315 +RE_043 = 1.1679610545E-02 + progress = 0.206523 +RE_044 = 1.0381160684E-02 + progress = 0.111172 +RE_045 = 8.4533944944E-03 + progress = 0.185699 +RE_046 = 8.1173601216E-03 + progress = 0.039751 +RE_047 = 7.8378918103E-03 + progress = 0.034428 +RE_048 = 7.0072080835E-03 + progress = 0.105983 +RE_049 = 6.8143258000E-03 + progress = 0.027526 +RE_050 = 5.1508722033E-03 + progress = 0.244111 +RE_051 = 4.2970066172E-03 + progress = 0.165771 +RE_052 = 3.7113540521E-03 + progress = 0.136293 +RE_053 = 3.7339141702E-03 - progress =-0.006079 +RE_054 = 3.1012233545E-03 + progress = 0.169444 +RE_055 = 3.0562104383E-03 + progress = 0.014515 +RE_056 = 2.8278180298E-03 + progress = 0.074731 +RE_057 = 2.6156519412E-03 + progress = 0.075028 +RE_058 = 2.2505364953E-03 + progress = 0.139589 +RE_059 = 2.0447032239E-03 + progress = 0.091460 +RE_060 = 1.9263099807E-03 + progress = 0.057902 +RE_061 = 1.8547428276E-03 + progress = 0.037152 +RE_062 = 1.7398598455E-03 + progress = 0.061940 +RE_063 = 1.6322935839E-03 + progress = 0.061825 +RE_064 = 1.5087028108E-03 + progress = 0.075716 +RE_065 = 1.4772476368E-03 + progress = 0.020849 +RE_066 = 1.3827057166E-03 + progress = 0.063999 +RE_067 = 1.3026264859E-03 + progress = 0.057915 +RE_068 = 9.3798199451E-04 + progress = 0.279930 +RE_069 = 7.9166876678E-04 + progress = 0.155987 +RE_070 = 6.6993537242E-04 + progress = 0.153768 +RE_071 = 5.8431268909E-04 + progress = 0.127807 +RE_072 = 5.0605375508E-04 + progress = 0.133933 +RE_073 = 4.8614599769E-04 + progress = 0.039339 +RE_074 = 4.4502426439E-04 + progress = 0.084587 +RE_075 = 3.9817922005E-04 + progress = 0.105264 +RE_076 = 3.6568439389E-04 + progress = 0.081609 +RE_077 = 3.4787298491E-04 + progress = 0.048707 +RE_078 = 3.3581760940E-04 + progress = 0.034655 +RE_079 = 3.1894742700E-04 + progress = 0.050236 +RE_080 = 3.1786319602E-04 + progress = 0.003399 +RE_081 = 2.9355250259E-04 + progress = 0.076482 +RE_082 = 2.6020980768E-04 + progress = 0.113583 +RE_083 = 2.3399049434E-04 + progress = 0.100762 +RE_084 = 1.9134840985E-04 + progress = 0.182239 +RE_085 = 1.6895001663E-04 + progress = 0.117056 +RE_086 = 1.4799765755E-04 + progress = 0.124015 +RE_087 = 1.4573433604E-04 + progress = 0.015293 +RE_088 = 1.3782871667E-04 + progress = 0.054247 +RE_089 = 1.2794873944E-04 + progress = 0.071683 +RE_090 = 1.1571703233E-04 + progress = 0.095598 +RE_091 = 9.7277864587E-05 + progress = 0.159347 +RE_092 = 8.6677330186E-05 + progress = 0.108972 +RE_093 = 8.1242394221E-05 + progress = 0.062703 +RE_094 = 7.5883591048E-05 + progress = 0.065961 +RE_095 = 6.7813823468E-05 + progress = 0.106344 +RE_096 = 6.7794918713E-05 + progress = 0.000279 +RE_097 = 5.9567683336E-05 + progress = 0.121355 +RE_098 = 5.8766241338E-05 + progress = 0.013454 +RE_099 = 5.5112167950E-05 + progress = 0.062180 +RE_100 = 5.3458765830E-05 + progress = 0.030001 +RE_101 = 5.0787579091E-05 + progress = 0.049967 +RE_102 = 5.0392523398E-05 + progress = 0.007779 +RE_103 = 4.3604646459E-05 + progress = 0.134700 +RE_104 = 4.3702636073E-05 - progress =-0.002247 +RE_105 = 4.2686519202E-05 + progress = 0.023251 +RE_106 = 4.0706093022E-05 + progress = 0.046395 +RE_107 = 3.2729268632E-05 + progress = 0.195961 +RE_108 = 2.9008117623E-05 + progress = 0.113695 +RE_109 = 1.8823699111E-05 + progress = 0.351089 +RE_110 = 1.6054454070E-05 + progress = 0.147115 +RE_111 = 1.4918502710E-05 + progress = 0.070756 +RE_112 = 1.3689306062E-05 + progress = 0.082394 +RE_113 = 1.1038810678E-05 + progress = 0.193618 +RE_114 = 9.6015596914E-06 + progress = 0.130200 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 114 +Total number of matrix-vector products: 114 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4558 +--Everything below is processor times-- +Total time: 0.4509 + Initialization time: 0.1303 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1230 + make particle: 0.0002 + Internal fields: 0.3198 + one solution: 0.3198 + matvec products: 0.3032 + incident beam: 0.0015 + init solver: 0.0034 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/0.0_65.625/CrossSec-Y b/examples/EELS-sphere/scan/0.0_65.625/CrossSec-Y new file mode 100644 index 00000000..dbb04025 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_65.625/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.533500388e-23 +Qext = 8.594315186e-28 +Cabs = 1.444917087e-23 +Qabs = 8.097860921e-28 +Cenh = 1.5335003878E-23 +Crad = 8.8583300790E-25 + +EELS and Cathodoluminescence + +Peels = 3.0673702054E-02 +Pcl = 1.7718794185E-03 diff --git a/examples/EELS-sphere/scan/0.0_65.625/log b/examples/EELS-sphere/scan/0.0_65.625/log new file mode 100644 index 00000000..53974eb5 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_65.625/log @@ -0,0 +1,181 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/0.0_65.625 -beam electron 100 0.0 65.625 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (0,65.625,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.0247558857E-01 + progress = 0.097524 +RE_002 = 8.0380687527E-01 + progress = 0.109331 +RE_003 = 7.9546124792E-01 + progress = 0.010383 +RE_004 = 6.9615786518E-01 + progress = 0.124837 +RE_005 = 7.0293103266E-01 - progress =-0.009729 +RE_006 = 5.7667638891E-01 + progress = 0.179612 +RE_007 = 4.6928922551E-01 + progress = 0.186217 +RE_008 = 4.6354514472E-01 + progress = 0.012240 +RE_009 = 3.9789425314E-01 + progress = 0.141628 +RE_010 = 3.8991561895E-01 + progress = 0.020052 +RE_011 = 3.8545033794E-01 + progress = 0.011452 +RE_012 = 3.9921929487E-01 - progress =-0.035722 +RE_013 = 4.2051239763E-01 - progress =-0.053337 +RE_014 = 4.1595368290E-01 -+ progress = 0.010841 +RE_015 = 3.5921968027E-01 + progress = 0.136395 +RE_016 = 2.3988131530E-01 + progress = 0.332216 +RE_017 = 1.6958131320E-01 + progress = 0.293062 +RE_018 = 1.6046617657E-01 + progress = 0.053751 +RE_019 = 1.3800004759E-01 + progress = 0.140005 +RE_020 = 1.2324525368E-01 + progress = 0.106919 +RE_021 = 1.2248891347E-01 + progress = 0.006137 +RE_022 = 1.0449726609E-01 + progress = 0.146884 +RE_023 = 9.3540603803E-02 + progress = 0.104851 +RE_024 = 9.1480229472E-02 + progress = 0.022027 +RE_025 = 8.8892977338E-02 + progress = 0.028282 +RE_026 = 8.1288963671E-02 + progress = 0.085541 +RE_027 = 7.8936729802E-02 + progress = 0.028937 +RE_028 = 7.7154212953E-02 + progress = 0.022582 +RE_029 = 7.5982908352E-02 + progress = 0.015181 +RE_030 = 7.6488467408E-02 - progress =-0.006654 +RE_031 = 6.9716050549E-02 + progress = 0.088542 +RE_032 = 6.8042393635E-02 + progress = 0.024007 +RE_033 = 6.5612666977E-02 + progress = 0.035709 +RE_034 = 6.2601307304E-02 + progress = 0.045896 +RE_035 = 5.9350427902E-02 + progress = 0.051930 +RE_036 = 5.6536745343E-02 + progress = 0.047408 +RE_037 = 5.5850508897E-02 + progress = 0.012138 +RE_038 = 4.4915206618E-02 + progress = 0.195796 +RE_039 = 3.6815721447E-02 + progress = 0.180328 +RE_040 = 3.1237169781E-02 + progress = 0.151526 +RE_041 = 2.8865803912E-02 + progress = 0.075915 +RE_042 = 2.4430273665E-02 + progress = 0.153660 +RE_043 = 1.8306841744E-02 + progress = 0.250649 +RE_044 = 1.8367543199E-02 - progress =-0.003316 +RE_045 = 1.4824227899E-02 + progress = 0.192912 +RE_046 = 9.7627528109E-03 + progress = 0.341433 +RE_047 = 1.0422281289E-02 - progress =-0.067556 +RE_048 = 1.1858751467E-02 - progress =-0.137827 +RE_049 = 1.0431175933E-02 -+ progress = 0.120382 +RE_050 = 8.6350442787E-03 + progress = 0.172189 +RE_051 = 8.8156208075E-03 - progress =-0.020912 +RE_052 = 7.2419123972E-03 + progress = 0.178514 +RE_053 = 7.1664093767E-03 + progress = 0.010426 +RE_054 = 6.1885005940E-03 + progress = 0.136457 +RE_055 = 5.7128597209E-03 + progress = 0.076859 +RE_056 = 5.5049259780E-03 + progress = 0.036397 +RE_057 = 5.3868064742E-03 + progress = 0.021457 +RE_058 = 5.3760579930E-03 + progress = 0.001995 +RE_059 = 4.9086501229E-03 + progress = 0.086942 +RE_060 = 4.4882544649E-03 + progress = 0.085644 +RE_061 = 4.0015797726E-03 + progress = 0.108433 +RE_062 = 3.8993980833E-03 + progress = 0.025535 +RE_063 = 3.4072928704E-03 + progress = 0.126200 +RE_064 = 2.6991907808E-03 + progress = 0.207820 +RE_065 = 2.4259794433E-03 + progress = 0.101220 +RE_066 = 2.0904210431E-03 + progress = 0.138319 +RE_067 = 1.4321806422E-03 + progress = 0.314884 +RE_068 = 1.4228910683E-03 + progress = 0.006486 +RE_069 = 1.3453890555E-03 + progress = 0.054468 +RE_070 = 1.4009608628E-03 - progress =-0.041305 +RE_071 = 1.3523696826E-03 -+ progress = 0.034684 +RE_072 = 1.3615376812E-03 - progress =-0.006779 +RE_073 = 1.3610648189E-03 -+ progress = 0.000347 +RE_074 = 1.4309032891E-03 - progress =-0.051312 +RE_075 = 1.2190114703E-03 + progress = 0.148083 +RE_076 = 8.9979224397E-04 + progress = 0.261867 +RE_077 = 7.9615492054E-04 + progress = 0.115179 +RE_078 = 7.7084007082E-04 + progress = 0.031796 +RE_079 = 7.3268501808E-04 + progress = 0.049498 +RE_080 = 5.6844194637E-04 + progress = 0.224166 +RE_081 = 5.7045653195E-04 - progress =-0.003544 +RE_082 = 4.8751946346E-04 + progress = 0.145387 +RE_083 = 4.7417712018E-04 + progress = 0.027368 +RE_084 = 4.8998882599E-04 - progress =-0.033346 +RE_085 = 4.8072017104E-04 -+ progress = 0.018916 +RE_086 = 4.8523140523E-04 - progress =-0.009384 +RE_087 = 4.2486532199E-04 + progress = 0.124407 +RE_088 = 3.5113689909E-04 + progress = 0.173534 +RE_089 = 2.9924258921E-04 + progress = 0.147789 +RE_090 = 2.8504464530E-04 + progress = 0.047446 +RE_091 = 2.7312934808E-04 + progress = 0.041802 +RE_092 = 2.4973400479E-04 + progress = 0.085657 +RE_093 = 2.4349125272E-04 + progress = 0.024998 +RE_094 = 2.0591516443E-04 + progress = 0.154322 +RE_095 = 1.8569262070E-04 + progress = 0.098208 +RE_096 = 1.5921416625E-04 + progress = 0.142593 +RE_097 = 1.3964572517E-04 + progress = 0.122906 +RE_098 = 1.2753101650E-04 + progress = 0.086753 +RE_099 = 1.1795489462E-04 + progress = 0.075089 +RE_100 = 1.1690903584E-04 + progress = 0.008867 +RE_101 = 1.0355988353E-04 + progress = 0.114184 +RE_102 = 1.0337696768E-04 + progress = 0.001766 +RE_103 = 5.3185285306E-05 + progress = 0.485521 +RE_104 = 4.4291424607E-05 + progress = 0.167224 +RE_105 = 4.0300744777E-05 + progress = 0.090101 +RE_106 = 3.8634877286E-05 + progress = 0.041336 +RE_107 = 3.4585062998E-05 + progress = 0.104823 +RE_108 = 2.7845948469E-05 + progress = 0.194856 +RE_109 = 2.2828135459E-05 + progress = 0.180199 +RE_110 = 1.9379875809E-05 + progress = 0.151053 +RE_111 = 1.6675221198E-05 + progress = 0.139560 +RE_112 = 1.4922729251E-05 + progress = 0.105096 +RE_113 = 1.3710495096E-05 + progress = 0.081234 +RE_114 = 1.3000202801E-05 + progress = 0.051806 +RE_115 = 1.2065024879E-05 + progress = 0.071936 +RE_116 = 1.0301743987E-05 + progress = 0.146148 +RE_117 = 1.0089020676E-05 + progress = 0.020649 +RE_118 = 8.4077859966E-06 + progress = 0.166640 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 118 +Total number of matrix-vector products: 118 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4652 +--Everything below is processor times-- +Total time: 0.4551 + Initialization time: 0.1090 + init interaction: 0.0000 + init Dmatrix: 0.0078 + FFT setup: 0.1004 + make particle: 0.0002 + Internal fields: 0.3453 + one solution: 0.3453 + matvec products: 0.3276 + incident beam: 0.0015 + init solver: 0.0027 + one iteration: 0.0033 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/0.0_75.0/CrossSec-Y b/examples/EELS-sphere/scan/0.0_75.0/CrossSec-Y new file mode 100644 index 00000000..2bccd8f1 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_75.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.026079561e-23 +Qext = 1.135491486e-27 +Cabs = 1.919851139e-23 +Qabs = 1.075957067e-27 +Cenh = 2.0260795614E-23 +Crad = 1.0622842250E-24 + +EELS and Cathodoluminescence + +Peels = 4.0526472180E-02 +Pcl = 2.1248243609E-03 diff --git a/examples/EELS-sphere/scan/0.0_75.0/log b/examples/EELS-sphere/scan/0.0_75.0/log new file mode 100644 index 00000000..27199a5a --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_75.0/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/0.0_75.0 -beam electron 100 0.0 75.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (0,75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0123511266E+00 - progress =-0.012351 +RE_002 = 1.0124869905E+00 - progress =-0.000134 +RE_003 = 1.0174559993E+00 - progress =-0.004908 +RE_004 = 1.0361953067E+00 - progress =-0.018418 +RE_005 = 1.0727925417E+00 - progress =-0.035319 +RE_006 = 9.5898855831E-01 + progress = 0.106082 +RE_007 = 9.4302107009E-01 + progress = 0.016650 +RE_008 = 8.5452766980E-01 + progress = 0.093840 +RE_009 = 8.3923529743E-01 + progress = 0.017896 +RE_010 = 6.7640419242E-01 + progress = 0.194023 +RE_011 = 6.3066091619E-01 + progress = 0.067627 +RE_012 = 6.2783945332E-01 + progress = 0.004474 +RE_013 = 6.2623032590E-01 + progress = 0.002563 +RE_014 = 6.0270087775E-01 + progress = 0.037573 +RE_015 = 5.4357465936E-01 + progress = 0.098102 +RE_016 = 5.0846296650E-01 + progress = 0.064594 +RE_017 = 4.5774405104E-01 + progress = 0.099749 +RE_018 = 4.4323701885E-01 + progress = 0.031692 +RE_019 = 3.7320302678E-01 + progress = 0.158006 +RE_020 = 3.4573334199E-01 + progress = 0.073605 +RE_021 = 3.0141957630E-01 + progress = 0.128173 +RE_022 = 2.6199855722E-01 + progress = 0.130785 +RE_023 = 2.6092240295E-01 + progress = 0.004107 +RE_024 = 2.5674254247E-01 + progress = 0.016020 +RE_025 = 2.4104860669E-01 + progress = 0.061127 +RE_026 = 1.7285399846E-01 + progress = 0.282908 +RE_027 = 1.6138871798E-01 + progress = 0.066329 +RE_028 = 1.1911177146E-01 + progress = 0.261957 +RE_029 = 1.0514843940E-01 + progress = 0.117229 +RE_030 = 1.0559306712E-01 - progress =-0.004229 +RE_031 = 1.0572298247E-01 - progress =-0.001230 +RE_032 = 8.5067232745E-02 + progress = 0.195376 +RE_033 = 7.6596652481E-02 + progress = 0.099575 +RE_034 = 7.7877525165E-02 - progress =-0.016722 +RE_035 = 7.9274766840E-02 - progress =-0.017942 +RE_036 = 7.8535506907E-02 -+ progress = 0.009325 +RE_037 = 7.8180373260E-02 -+ progress = 0.004522 +RE_038 = 7.7372234366E-02 -+ progress = 0.010337 +RE_039 = 7.6102331228E-02 + progress = 0.016413 +RE_040 = 4.8480356443E-02 + progress = 0.362958 +RE_041 = 4.6546560243E-02 + progress = 0.039888 +RE_042 = 3.5588388332E-02 + progress = 0.235424 +RE_043 = 3.4495337648E-02 + progress = 0.030714 +RE_044 = 3.0489327857E-02 + progress = 0.116132 +RE_045 = 2.7957593299E-02 + progress = 0.083037 +RE_046 = 2.2488858311E-02 + progress = 0.195608 +RE_047 = 2.1922338876E-02 + progress = 0.025191 +RE_048 = 1.9720791134E-02 + progress = 0.100425 +RE_049 = 1.9507167376E-02 + progress = 0.010832 +RE_050 = 1.7228272165E-02 + progress = 0.116823 +RE_051 = 1.6077423014E-02 + progress = 0.066800 +RE_052 = 1.4318207927E-02 + progress = 0.109421 +RE_053 = 1.3884747529E-02 + progress = 0.030273 +RE_054 = 1.2318009628E-02 + progress = 0.112839 +RE_055 = 1.0524244745E-02 + progress = 0.145621 +RE_056 = 1.0292017528E-02 + progress = 0.022066 +RE_057 = 8.9095648804E-03 + progress = 0.134323 +RE_058 = 8.8041141474E-03 + progress = 0.011836 +RE_059 = 7.3872676771E-03 + progress = 0.160930 +RE_060 = 6.8399169725E-03 + progress = 0.074094 +RE_061 = 4.5649212984E-03 + progress = 0.332606 +RE_062 = 4.1645930763E-03 + progress = 0.087697 +RE_063 = 3.6016427503E-03 + progress = 0.135175 +RE_064 = 3.1149503381E-03 + progress = 0.135131 +RE_065 = 3.0589406542E-03 + progress = 0.017981 +RE_066 = 2.7286624268E-03 + progress = 0.107971 +RE_067 = 2.7243963227E-03 + progress = 0.001563 +RE_068 = 2.4119933216E-03 + progress = 0.114669 +RE_069 = 2.1422175671E-03 + progress = 0.111848 +RE_070 = 1.5220439621E-03 + progress = 0.289501 +RE_071 = 1.5372617250E-03 - progress =-0.009998 +RE_072 = 1.0552637563E-03 + progress = 0.313543 +RE_073 = 1.0766179603E-03 - progress =-0.020236 +RE_074 = 1.0126616352E-03 + progress = 0.059405 +RE_075 = 9.6845705051E-04 + progress = 0.043652 +RE_076 = 9.1998246170E-04 + progress = 0.050053 +RE_077 = 9.1807240888E-04 + progress = 0.002076 +RE_078 = 6.9787983832E-04 + progress = 0.239842 +RE_079 = 6.5085576400E-04 + progress = 0.067381 +RE_080 = 5.6288587016E-04 + progress = 0.135160 +RE_081 = 5.3050474483E-04 + progress = 0.057527 +RE_082 = 5.4680209318E-04 - progress =-0.030720 +RE_083 = 5.6056136605E-04 - progress =-0.025163 +RE_084 = 5.3021588262E-04 + progress = 0.054134 +RE_085 = 5.3701837744E-04 - progress =-0.012830 +RE_086 = 4.1320126462E-04 + progress = 0.230564 +RE_087 = 3.2743580919E-04 + progress = 0.207563 +RE_088 = 3.3395404748E-04 - progress =-0.019907 +RE_089 = 2.7028580709E-04 + progress = 0.190650 +RE_090 = 2.4067768842E-04 + progress = 0.109544 +RE_091 = 2.4407217130E-04 - progress =-0.014104 +RE_092 = 2.4807811588E-04 - progress =-0.016413 +RE_093 = 2.5236130398E-04 - progress =-0.017265 +RE_094 = 2.3330967329E-04 + progress = 0.075493 +RE_095 = 2.2733098154E-04 + progress = 0.025626 +RE_096 = 2.2222598155E-04 + progress = 0.022456 +RE_097 = 2.2069186106E-04 + progress = 0.006903 +RE_098 = 2.0275209158E-04 + progress = 0.081289 +RE_099 = 2.0166411614E-04 + progress = 0.005366 +RE_100 = 1.9233625666E-04 + progress = 0.046254 +RE_101 = 1.6667866664E-04 + progress = 0.133400 +RE_102 = 1.5890066718E-04 + progress = 0.046665 +RE_103 = 1.5207861887E-04 + progress = 0.042933 +RE_104 = 1.4229303473E-04 + progress = 0.064346 +RE_105 = 1.3359379165E-04 + progress = 0.061136 +RE_106 = 1.2748261432E-04 + progress = 0.045744 +RE_107 = 1.2329466555E-04 + progress = 0.032851 +RE_108 = 1.1861362609E-04 + progress = 0.037966 +RE_109 = 1.0908907130E-04 + progress = 0.080299 +RE_110 = 1.0709180675E-04 + progress = 0.018309 +RE_111 = 7.7558805634E-05 + progress = 0.275773 +RE_112 = 4.9254776319E-05 + progress = 0.364936 +RE_113 = 4.4092505720E-05 + progress = 0.104808 +RE_114 = 4.1317823102E-05 + progress = 0.062929 +RE_115 = 3.4647774952E-05 + progress = 0.161433 +RE_116 = 2.8664253222E-05 + progress = 0.172696 +RE_117 = 2.5276060834E-05 + progress = 0.118203 +RE_118 = 1.6209831051E-05 + progress = 0.358688 +RE_119 = 1.7836675945E-05 - progress =-0.100362 +RE_120 = 1.9175823107E-05 - progress =-0.075078 +RE_121 = 1.9928971903E-05 - progress =-0.039276 +RE_122 = 2.0427778832E-05 - progress =-0.025029 +RE_123 = 1.4909276909E-05 + progress = 0.270147 +RE_124 = 1.0446723947E-05 + progress = 0.299314 +RE_125 = 8.1633228971E-06 + progress = 0.218576 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5108 +--Everything below is processor times-- +Total time: 0.4989 + Initialization time: 0.1128 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1056 + make particle: 0.0002 + Internal fields: 0.3855 + one solution: 0.3855 + matvec products: 0.3658 + incident beam: 0.0016 + init solver: 0.0038 + one iteration: 0.0021 + matvec products: 0.0020 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/0.0_84.375/CrossSec-Y b/examples/EELS-sphere/scan/0.0_84.375/CrossSec-Y new file mode 100644 index 00000000..cd05e575 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_84.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.679571495e-24 +Qext = 3.74348407e-28 +Cabs = 6.183329883e-24 +Qabs = 3.465371534e-28 +Cenh = 6.6795714947E-24 +Crad = 4.9624161189E-25 + +EELS and Cathodoluminescence + +Peels = 1.3360752140E-02 +Pcl = 9.9260277147E-04 diff --git a/examples/EELS-sphere/scan/0.0_84.375/log b/examples/EELS-sphere/scan/0.0_84.375/log new file mode 100644 index 00000000..91798ab9 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_84.375/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/0.0_84.375 -beam electron 100 0.0 84.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (0,84.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0088656900E+00 - progress =-0.008866 +RE_002 = 1.0133002096E+00 - progress =-0.004396 +RE_003 = 1.0630483600E+00 - progress =-0.049095 +RE_004 = 1.1198409952E+00 - progress =-0.053424 +RE_005 = 1.0392634732E+00 -+ progress = 0.071954 +RE_006 = 9.8797918989E-01 + progress = 0.049347 +RE_007 = 8.6991838074E-01 + progress = 0.119497 +RE_008 = 8.5420941795E-01 + progress = 0.018058 +RE_009 = 8.0409867144E-01 + progress = 0.058663 +RE_010 = 7.3622550227E-01 + progress = 0.084409 +RE_011 = 7.2009076645E-01 + progress = 0.021915 +RE_012 = 6.4915381437E-01 + progress = 0.098511 +RE_013 = 6.4079151826E-01 + progress = 0.012882 +RE_014 = 6.1283855197E-01 + progress = 0.043623 +RE_015 = 6.1338322372E-01 - progress =-0.000889 +RE_016 = 5.6565627798E-01 + progress = 0.077809 +RE_017 = 5.3626163577E-01 + progress = 0.051966 +RE_018 = 4.4021648328E-01 + progress = 0.179101 +RE_019 = 3.6729328698E-01 + progress = 0.165653 +RE_020 = 3.3364640666E-01 + progress = 0.091608 +RE_021 = 2.6516647373E-01 + progress = 0.205247 +RE_022 = 2.5936145592E-01 + progress = 0.021892 +RE_023 = 2.3721300756E-01 + progress = 0.085396 +RE_024 = 2.3645052444E-01 + progress = 0.003214 +RE_025 = 1.7908641982E-01 + progress = 0.242605 +RE_026 = 1.7476250114E-01 + progress = 0.024144 +RE_027 = 1.3731579292E-01 + progress = 0.214272 +RE_028 = 1.1446321372E-01 + progress = 0.166424 +RE_029 = 1.0821998604E-01 + progress = 0.054544 +RE_030 = 1.0548549151E-01 + progress = 0.025268 +RE_031 = 9.7479734559E-02 + progress = 0.075894 +RE_032 = 9.4433367668E-02 + progress = 0.031251 +RE_033 = 7.3929210290E-02 + progress = 0.217128 +RE_034 = 7.0522763099E-02 + progress = 0.046077 +RE_035 = 6.8590419542E-02 + progress = 0.027400 +RE_036 = 6.3908811756E-02 + progress = 0.068255 +RE_037 = 4.4682415540E-02 + progress = 0.300841 +RE_038 = 4.4273844351E-02 + progress = 0.009144 +RE_039 = 4.0695209025E-02 + progress = 0.080830 +RE_040 = 3.8977215843E-02 + progress = 0.042216 +RE_041 = 3.8472030729E-02 + progress = 0.012961 +RE_042 = 3.7971151302E-02 + progress = 0.013019 +RE_043 = 3.6968752545E-02 + progress = 0.026399 +RE_044 = 3.4000723350E-02 + progress = 0.080285 +RE_045 = 3.2034281381E-02 + progress = 0.057835 +RE_046 = 3.1611877277E-02 + progress = 0.013186 +RE_047 = 3.0919969327E-02 + progress = 0.021888 +RE_048 = 2.7914544243E-02 + progress = 0.097200 +RE_049 = 2.6585278418E-02 + progress = 0.047619 +RE_050 = 2.0281790740E-02 + progress = 0.237104 +RE_051 = 1.4574755708E-02 + progress = 0.281387 +RE_052 = 1.3720520978E-02 + progress = 0.058611 +RE_053 = 1.2141391925E-02 + progress = 0.115092 +RE_054 = 1.2232741328E-02 - progress =-0.007524 +RE_055 = 8.2127013625E-03 + progress = 0.328630 +RE_056 = 7.3037275035E-03 + progress = 0.110679 +RE_057 = 6.8707403026E-03 + progress = 0.059283 +RE_058 = 6.2086431671E-03 + progress = 0.096365 +RE_059 = 5.6358314288E-03 + progress = 0.092260 +RE_060 = 5.0089765695E-03 + progress = 0.111227 +RE_061 = 3.5900322124E-03 + progress = 0.283280 +RE_062 = 3.5569717212E-03 + progress = 0.009209 +RE_063 = 2.8711390442E-03 + progress = 0.192814 +RE_064 = 2.7901530248E-03 + progress = 0.028207 +RE_065 = 2.4155133609E-03 + progress = 0.134272 +RE_066 = 2.2148194444E-03 + progress = 0.083085 +RE_067 = 2.0643541586E-03 + progress = 0.067936 +RE_068 = 1.9551256755E-03 + progress = 0.052912 +RE_069 = 1.9113221569E-03 + progress = 0.022404 +RE_070 = 1.8235908456E-03 + progress = 0.045901 +RE_071 = 1.6489069726E-03 + progress = 0.095791 +RE_072 = 1.5129389515E-03 + progress = 0.082459 +RE_073 = 1.1440928536E-03 + progress = 0.243794 +RE_074 = 1.1318713741E-03 + progress = 0.010682 +RE_075 = 9.3033902677E-04 + progress = 0.178052 +RE_076 = 8.6837106618E-04 + progress = 0.066608 +RE_077 = 8.2167201604E-04 + progress = 0.053778 +RE_078 = 7.2929070260E-04 + progress = 0.112431 +RE_079 = 6.4487564753E-04 + progress = 0.115750 +RE_080 = 5.1988988120E-04 + progress = 0.193814 +RE_081 = 4.8576432507E-04 + progress = 0.065640 +RE_082 = 4.8792136457E-04 - progress =-0.004441 +RE_083 = 5.0121236001E-04 - progress =-0.027240 +RE_084 = 4.8413826037E-04 + progress = 0.034066 +RE_085 = 4.2523776766E-04 + progress = 0.121660 +RE_086 = 4.0320963944E-04 + progress = 0.051802 +RE_087 = 3.8012685842E-04 + progress = 0.057248 +RE_088 = 3.6578976209E-04 + progress = 0.037717 +RE_089 = 3.4936161282E-04 + progress = 0.044911 +RE_090 = 3.7818875303E-04 - progress =-0.082514 +RE_091 = 4.0944303592E-04 - progress =-0.082642 +RE_092 = 4.4018991930E-04 - progress =-0.075094 +RE_093 = 4.1604547014E-04 -+ progress = 0.054850 +RE_094 = 4.3718482631E-04 - progress =-0.050810 +RE_095 = 4.1017119353E-04 -+ progress = 0.061790 +RE_096 = 3.4193542468E-04 + progress = 0.166359 +RE_097 = 3.5066079371E-04 - progress =-0.025518 +RE_098 = 2.6821111470E-04 + progress = 0.235127 +RE_099 = 2.7862288774E-04 - progress =-0.038819 +RE_100 = 2.0467329857E-04 + progress = 0.265411 +RE_101 = 1.7281561462E-04 + progress = 0.155651 +RE_102 = 1.6095525746E-04 + progress = 0.068630 +RE_103 = 1.5267670283E-04 + progress = 0.051434 +RE_104 = 1.2829515295E-04 + progress = 0.159694 +RE_105 = 1.2398278325E-04 + progress = 0.033613 +RE_106 = 8.9627182751E-05 + progress = 0.277100 +RE_107 = 7.7006635008E-05 + progress = 0.140812 +RE_108 = 4.5884116056E-05 + progress = 0.404154 +RE_109 = 3.1889648423E-05 + progress = 0.304996 +RE_110 = 2.9418139593E-05 + progress = 0.077502 +RE_111 = 2.3802301665E-05 + progress = 0.190897 +RE_112 = 2.1218432802E-05 + progress = 0.108555 +RE_113 = 1.8098213581E-05 + progress = 0.147052 +RE_114 = 1.7243314597E-05 + progress = 0.047237 +RE_115 = 1.4451587725E-05 + progress = 0.161902 +RE_116 = 1.2853930938E-05 + progress = 0.110552 +RE_117 = 1.1725053680E-05 + progress = 0.087824 +RE_118 = 1.1473145242E-05 + progress = 0.021485 +RE_119 = 1.1302187358E-05 + progress = 0.014901 +RE_120 = 1.1244684328E-05 + progress = 0.005088 +RE_121 = 1.0338304739E-05 + progress = 0.080605 +RE_122 = 1.0256850786E-05 + progress = 0.007879 +RE_123 = 9.3035725590E-06 + progress = 0.092941 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5522 +--Everything below is processor times-- +Total time: 0.5279 + Initialization time: 0.1249 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.1172 + make particle: 0.0002 + Internal fields: 0.4021 + one solution: 0.4021 + matvec products: 0.3809 + incident beam: 0.0016 + init solver: 0.0033 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/0.0_9.375/CrossSec-Y b/examples/EELS-sphere/scan/0.0_9.375/CrossSec-Y new file mode 100644 index 00000000..a83f5ac7 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_9.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.389550595e-23 +Qext = 7.787566195e-28 +Cabs = 1.319164829e-23 +Qabs = 7.393097788e-28 +Cenh = 1.3895505951E-23 +Crad = 7.0385765728E-25 + +EELS and Cathodoluminescence + +Peels = 2.7794359416E-02 +Pcl = 1.4078848783E-03 diff --git a/examples/EELS-sphere/scan/0.0_9.375/log b/examples/EELS-sphere/scan/0.0_9.375/log new file mode 100644 index 00000000..4f2ce23c --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_9.375/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/0.0_9.375 -beam electron 100 0.0 9.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (0,9.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 3.8744144437E-01 + progress = 0.612559 +RE_002 = 3.5248038436E-01 + progress = 0.090236 +RE_003 = 3.7473895068E-01 - progress =-0.063148 +RE_004 = 3.9540441442E-01 - progress =-0.055146 +RE_005 = 3.1556835707E-01 + progress = 0.201910 +RE_006 = 3.1248139394E-01 + progress = 0.009782 +RE_007 = 3.1275020957E-01 - progress =-0.000860 +RE_008 = 3.1256441431E-01 -+ progress = 0.000594 +RE_009 = 2.3115573110E-01 + progress = 0.260454 +RE_010 = 1.9410521116E-01 + progress = 0.160284 +RE_011 = 1.8926394461E-01 + progress = 0.024941 +RE_012 = 1.7629494774E-01 + progress = 0.068523 +RE_013 = 1.7549166642E-01 + progress = 0.004556 +RE_014 = 1.7909894248E-01 - progress =-0.020555 +RE_015 = 1.3655813986E-01 + progress = 0.237527 +RE_016 = 1.3359465615E-01 + progress = 0.021701 +RE_017 = 1.3301428463E-01 + progress = 0.004344 +RE_018 = 1.1311451693E-01 + progress = 0.149606 +RE_019 = 1.0285437736E-01 + progress = 0.090706 +RE_020 = 9.1260552732E-02 + progress = 0.112721 +RE_021 = 7.0829115782E-02 + progress = 0.223880 +RE_022 = 6.8155948081E-02 + progress = 0.037741 +RE_023 = 6.5567666669E-02 + progress = 0.037976 +RE_024 = 6.0797979782E-02 + progress = 0.072744 +RE_025 = 5.4299956662E-02 + progress = 0.106879 +RE_026 = 5.2125520789E-02 + progress = 0.040045 +RE_027 = 5.0352359020E-02 + progress = 0.034017 +RE_028 = 4.4296697687E-02 + progress = 0.120266 +RE_029 = 3.8967614320E-02 + progress = 0.120304 +RE_030 = 3.8935000857E-02 + progress = 0.000837 +RE_031 = 3.9300342859E-02 - progress =-0.009383 +RE_032 = 3.6269791275E-02 + progress = 0.077113 +RE_033 = 3.3858429200E-02 + progress = 0.066484 +RE_034 = 2.9822517523E-02 + progress = 0.119200 +RE_035 = 2.6499865052E-02 + progress = 0.111414 +RE_036 = 2.5747832181E-02 + progress = 0.028379 +RE_037 = 2.3432169749E-02 + progress = 0.089936 +RE_038 = 1.7319989331E-02 + progress = 0.260846 +RE_039 = 1.3566419702E-02 + progress = 0.216719 +RE_040 = 1.0862475788E-02 + progress = 0.199312 +RE_041 = 1.0444984203E-02 + progress = 0.038434 +RE_042 = 9.8599814683E-03 + progress = 0.056008 +RE_043 = 1.0452499737E-02 - progress =-0.060093 +RE_044 = 1.1334667100E-02 - progress =-0.084398 +RE_045 = 1.1479425015E-02 - progress =-0.012771 +RE_046 = 9.8185233654E-03 + progress = 0.144685 +RE_047 = 9.1867692575E-03 + progress = 0.064343 +RE_048 = 6.7922912397E-03 + progress = 0.260644 +RE_049 = 6.2640919507E-03 + progress = 0.077765 +RE_050 = 6.2760946049E-03 - progress =-0.001916 +RE_051 = 4.8310390005E-03 + progress = 0.230248 +RE_052 = 4.4273344529E-03 + progress = 0.083565 +RE_053 = 4.0006114875E-03 + progress = 0.096384 +RE_054 = 3.7397408121E-03 + progress = 0.065208 +RE_055 = 3.6593825368E-03 + progress = 0.021488 +RE_056 = 3.5252372644E-03 + progress = 0.036658 +RE_057 = 3.5880666431E-03 - progress =-0.017823 +RE_058 = 3.3934376301E-03 + progress = 0.054243 +RE_059 = 3.3552002631E-03 + progress = 0.011268 +RE_060 = 2.8490073655E-03 + progress = 0.150868 +RE_061 = 2.6959514641E-03 + progress = 0.053723 +RE_062 = 2.5085947209E-03 + progress = 0.069496 +RE_063 = 2.4136993766E-03 + progress = 0.037828 +RE_064 = 2.4184562081E-03 - progress =-0.001971 +RE_065 = 2.3688151117E-03 + progress = 0.020526 +RE_066 = 2.4067729268E-03 - progress =-0.016024 +RE_067 = 2.2479574116E-03 + progress = 0.065987 +RE_068 = 2.1134674887E-03 + progress = 0.059828 +RE_069 = 1.9345277621E-03 + progress = 0.084666 +RE_070 = 1.7362449391E-03 + progress = 0.102497 +RE_071 = 1.6467607496E-03 + progress = 0.051539 +RE_072 = 1.4210584961E-03 + progress = 0.137058 +RE_073 = 1.3980760628E-03 + progress = 0.016173 +RE_074 = 1.3623675104E-03 + progress = 0.025541 +RE_075 = 1.3209876729E-03 + progress = 0.030373 +RE_076 = 1.3107700155E-03 + progress = 0.007735 +RE_077 = 9.5285809445E-04 + progress = 0.273055 +RE_078 = 8.3544896759E-04 + progress = 0.123218 +RE_079 = 7.6624916306E-04 + progress = 0.082829 +RE_080 = 5.7418360982E-04 + progress = 0.250657 +RE_081 = 5.3615186388E-04 + progress = 0.066236 +RE_082 = 4.2458932434E-04 + progress = 0.208080 +RE_083 = 3.7131550557E-04 + progress = 0.125471 +RE_084 = 3.1081762993E-04 + progress = 0.162928 +RE_085 = 2.9060106418E-04 + progress = 0.065043 +RE_086 = 2.7690790656E-04 + progress = 0.047120 +RE_087 = 2.6365015871E-04 + progress = 0.047878 +RE_088 = 2.1007410830E-04 + progress = 0.203209 +RE_089 = 1.8981076642E-04 + progress = 0.096458 +RE_090 = 1.8160581184E-04 + progress = 0.043227 +RE_091 = 1.7431844783E-04 + progress = 0.040127 +RE_092 = 1.7267502370E-04 + progress = 0.009428 +RE_093 = 1.7405674141E-04 - progress =-0.008002 +RE_094 = 1.5632576696E-04 + progress = 0.101869 +RE_095 = 1.4009829242E-04 + progress = 0.103806 +RE_096 = 1.4145883848E-04 - progress =-0.009711 +RE_097 = 1.3519517703E-04 + progress = 0.044279 +RE_098 = 1.2928766387E-04 + progress = 0.043696 +RE_099 = 1.2649242787E-04 + progress = 0.021620 +RE_100 = 1.2592156474E-04 + progress = 0.004513 +RE_101 = 9.3705838132E-05 + progress = 0.255840 +RE_102 = 8.4106845631E-05 + progress = 0.102438 +RE_103 = 7.2937494537E-05 + progress = 0.132800 +RE_104 = 6.5790966459E-05 + progress = 0.097982 +RE_105 = 4.1748104185E-05 + progress = 0.365443 +RE_106 = 3.9323223874E-05 + progress = 0.058084 +RE_107 = 3.8629157282E-05 + progress = 0.017650 +RE_108 = 3.8506897166E-05 + progress = 0.003165 +RE_109 = 3.7412631146E-05 + progress = 0.028417 +RE_110 = 3.6467636053E-05 + progress = 0.025259 +RE_111 = 3.4699356655E-05 + progress = 0.048489 +RE_112 = 3.1000142206E-05 + progress = 0.106608 +RE_113 = 2.6311160488E-05 + progress = 0.151257 +RE_114 = 2.1763356427E-05 + progress = 0.172847 +RE_115 = 1.9910349645E-05 + progress = 0.085143 +RE_116 = 1.9876679109E-05 + progress = 0.001691 +RE_117 = 1.9018940170E-05 + progress = 0.043153 +RE_118 = 1.6122583201E-05 + progress = 0.152288 +RE_119 = 1.0617272337E-05 + progress = 0.341466 +RE_120 = 1.0397156072E-05 + progress = 0.020732 +RE_121 = 1.0283572543E-05 + progress = 0.010924 +RE_122 = 1.0121865756E-05 + progress = 0.015725 +RE_123 = 7.9497319127E-06 + progress = 0.214598 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5419 +--Everything below is processor times-- +Total time: 0.5058 + Initialization time: 0.0998 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.0926 + make particle: 0.0002 + Internal fields: 0.4052 + one solution: 0.4052 + matvec products: 0.3844 + incident beam: 0.0014 + init solver: 0.0038 + one iteration: 0.0034 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/0.0_93.75/CrossSec-Y b/examples/EELS-sphere/scan/0.0_93.75/CrossSec-Y new file mode 100644 index 00000000..9f74a6e0 --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_93.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.742480788e-24 +Qext = 1.536989783e-28 +Cabs = 2.5039707e-24 +Qabs = 1.403319724e-28 +Cenh = 2.7424807878E-24 +Crad = 2.3851008772E-25 + +EELS and Cathodoluminescence + +Peels = 5.4856222562E-03 +Pcl = 4.7707763400E-04 diff --git a/examples/EELS-sphere/scan/0.0_93.75/log b/examples/EELS-sphere/scan/0.0_93.75/log new file mode 100644 index 00000000..4c238a6e --- /dev/null +++ b/examples/EELS-sphere/scan/0.0_93.75/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/0.0_93.75 -beam electron 100 0.0 93.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (0,93.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.5391280077E-01 + progress = 0.046087 +RE_002 = 9.8594286267E-01 - progress =-0.033578 +RE_003 = 1.0172491892E+00 - progress =-0.031753 +RE_004 = 1.0793610674E+00 - progress =-0.061059 +RE_005 = 9.5102191391E-01 + progress = 0.118903 +RE_006 = 9.3267061563E-01 + progress = 0.019296 +RE_007 = 8.5821943591E-01 + progress = 0.079826 +RE_008 = 8.4350177655E-01 + progress = 0.017149 +RE_009 = 7.9690418625E-01 + progress = 0.055243 +RE_010 = 7.7682717428E-01 + progress = 0.025194 +RE_011 = 7.5393121329E-01 + progress = 0.029474 +RE_012 = 6.3900293120E-01 + progress = 0.152439 +RE_013 = 6.2659533357E-01 + progress = 0.019417 +RE_014 = 5.7256635528E-01 + progress = 0.086226 +RE_015 = 5.4144978565E-01 + progress = 0.054346 +RE_016 = 4.8473162170E-01 + progress = 0.104752 +RE_017 = 4.5958630945E-01 + progress = 0.051875 +RE_018 = 3.8094887119E-01 + progress = 0.171105 +RE_019 = 3.4300113170E-01 + progress = 0.099614 +RE_020 = 3.1226920963E-01 + progress = 0.089597 +RE_021 = 2.8538087192E-01 + progress = 0.086106 +RE_022 = 2.7543763608E-01 + progress = 0.034842 +RE_023 = 2.6340830514E-01 + progress = 0.043674 +RE_024 = 2.5396308621E-01 + progress = 0.035858 +RE_025 = 2.1993392898E-01 + progress = 0.133993 +RE_026 = 2.0914948682E-01 + progress = 0.049035 +RE_027 = 1.7171117103E-01 + progress = 0.179003 +RE_028 = 1.6537278946E-01 + progress = 0.036913 +RE_029 = 1.5395235637E-01 + progress = 0.069059 +RE_030 = 1.3821225722E-01 + progress = 0.102240 +RE_031 = 1.3159299861E-01 + progress = 0.047892 +RE_032 = 1.0096507282E-01 + progress = 0.232747 +RE_033 = 8.0370023937E-02 + progress = 0.203982 +RE_034 = 7.7691115795E-02 + progress = 0.033332 +RE_035 = 7.7433836142E-02 + progress = 0.003312 +RE_036 = 6.8887040423E-02 + progress = 0.110375 +RE_037 = 5.4001872662E-02 + progress = 0.216081 +RE_038 = 5.3471310047E-02 + progress = 0.009825 +RE_039 = 5.0074225040E-02 + progress = 0.063531 +RE_040 = 4.5737830829E-02 + progress = 0.086599 +RE_041 = 4.4696338235E-02 + progress = 0.022771 +RE_042 = 4.4963383360E-02 - progress =-0.005975 +RE_043 = 4.4451138160E-02 + progress = 0.011392 +RE_044 = 4.1167373966E-02 + progress = 0.073874 +RE_045 = 3.9093209502E-02 + progress = 0.050384 +RE_046 = 3.1051482308E-02 + progress = 0.205706 +RE_047 = 2.8032230069E-02 + progress = 0.097234 +RE_048 = 2.2500759044E-02 + progress = 0.197325 +RE_049 = 2.0846181769E-02 + progress = 0.073534 +RE_050 = 1.6715588042E-02 + progress = 0.198146 +RE_051 = 1.3292856863E-02 + progress = 0.204763 +RE_052 = 1.1715514152E-02 + progress = 0.118661 +RE_053 = 1.1624638493E-02 + progress = 0.007757 +RE_054 = 9.6601527731E-03 + progress = 0.168993 +RE_055 = 9.4026261984E-03 + progress = 0.026659 +RE_056 = 8.1272654554E-03 + progress = 0.135639 +RE_057 = 7.6772170272E-03 + progress = 0.055375 +RE_058 = 7.3519307199E-03 + progress = 0.042370 +RE_059 = 6.5329082546E-03 + progress = 0.111402 +RE_060 = 5.6476694420E-03 + progress = 0.135505 +RE_061 = 4.9394561821E-03 + progress = 0.125399 +RE_062 = 4.6910093223E-03 + progress = 0.050298 +RE_063 = 4.3485600547E-03 + progress = 0.073001 +RE_064 = 3.4958498376E-03 + progress = 0.196090 +RE_065 = 2.9906033545E-03 + progress = 0.144528 +RE_066 = 2.3059194003E-03 + progress = 0.228945 +RE_067 = 2.4006156972E-03 - progress =-0.041067 +RE_068 = 2.0334948246E-03 + progress = 0.152928 +RE_069 = 2.0117971292E-03 + progress = 0.010670 +RE_070 = 1.8668781291E-03 + progress = 0.072035 +RE_071 = 1.8679510482E-03 - progress =-0.000575 +RE_072 = 1.6366352280E-03 + progress = 0.123834 +RE_073 = 1.3875955031E-03 + progress = 0.152166 +RE_074 = 1.3783034690E-03 + progress = 0.006697 +RE_075 = 1.2963141412E-03 + progress = 0.059486 +RE_076 = 1.3023384749E-03 - progress =-0.004647 +RE_077 = 1.2758365176E-03 + progress = 0.020350 +RE_078 = 1.0212414118E-03 + progress = 0.199552 +RE_079 = 9.7599056553E-04 + progress = 0.044310 +RE_080 = 9.6857729743E-04 + progress = 0.007596 +RE_081 = 1.0265647470E-03 - progress =-0.059869 +RE_082 = 8.2990709376E-04 + progress = 0.191569 +RE_083 = 8.5786617314E-04 - progress =-0.033689 +RE_084 = 7.2326776020E-04 + progress = 0.156899 +RE_085 = 7.4687253107E-04 - progress =-0.032636 +RE_086 = 6.0302048149E-04 + progress = 0.192606 +RE_087 = 5.2318362968E-04 + progress = 0.132395 +RE_088 = 4.8196414083E-04 + progress = 0.078786 +RE_089 = 3.9870495964E-04 + progress = 0.172750 +RE_090 = 3.8704386271E-04 + progress = 0.029247 +RE_091 = 3.5060899460E-04 + progress = 0.094136 +RE_092 = 3.0169251416E-04 + progress = 0.139519 +RE_093 = 2.9553831545E-04 + progress = 0.020399 +RE_094 = 2.5121232622E-04 + progress = 0.149984 +RE_095 = 2.1689648128E-04 + progress = 0.136601 +RE_096 = 2.0329645892E-04 + progress = 0.062703 +RE_097 = 1.6489512909E-04 + progress = 0.188893 +RE_098 = 1.4258297259E-04 + progress = 0.135311 +RE_099 = 1.3238810668E-04 + progress = 0.071501 +RE_100 = 1.0486473773E-04 + progress = 0.207899 +RE_101 = 9.5338917335E-05 + progress = 0.090839 +RE_102 = 7.8874341142E-05 + progress = 0.172695 +RE_103 = 7.4252129276E-05 + progress = 0.058602 +RE_104 = 6.7925422493E-05 + progress = 0.085206 +RE_105 = 6.4640428221E-05 + progress = 0.048362 +RE_106 = 5.3215965685E-05 + progress = 0.176739 +RE_107 = 4.8344497741E-05 + progress = 0.091541 +RE_108 = 3.0930193793E-05 + progress = 0.360213 +RE_109 = 2.7041002038E-05 + progress = 0.125741 +RE_110 = 2.4337896470E-05 + progress = 0.099963 +RE_111 = 2.1528889502E-05 + progress = 0.115417 +RE_112 = 1.9495940832E-05 + progress = 0.094429 +RE_113 = 1.8481879521E-05 + progress = 0.052014 +RE_114 = 1.6928457770E-05 + progress = 0.084051 +RE_115 = 1.6318909998E-05 + progress = 0.036007 +RE_116 = 1.4685417855E-05 + progress = 0.100098 +RE_117 = 1.3687453879E-05 + progress = 0.067956 +RE_118 = 1.2585733747E-05 + progress = 0.080491 +RE_119 = 1.2396593865E-05 + progress = 0.015028 +RE_120 = 1.2449751627E-05 - progress =-0.004288 +RE_121 = 1.2363245143E-05 + progress = 0.006948 +RE_122 = 1.1579417373E-05 + progress = 0.063400 +RE_123 = 1.1189872040E-05 + progress = 0.033641 +RE_124 = 1.0601638035E-05 + progress = 0.052568 +RE_125 = 8.9459837011E-06 + progress = 0.156170 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5534 +--Everything below is processor times-- +Total time: 0.5258 + Initialization time: 0.1347 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1273 + make particle: 0.0002 + Internal fields: 0.3902 + one solution: 0.3902 + matvec products: 0.3691 + incident beam: 0.0017 + init solver: 0.0036 + one iteration: 0.0031 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/103.125_0.0/CrossSec-Y b/examples/EELS-sphere/scan/103.125_0.0/CrossSec-Y new file mode 100644 index 00000000..9b48e355 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_0.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.253415456e-24 +Qext = 7.024613474e-29 +Cabs = 1.13396077e-24 +Qabs = 6.355144308e-29 +Cenh = 1.2534154559E-24 +Crad = 1.1945468634E-25 + +EELS and Cathodoluminescence + +Peels = 2.5071328673E-03 +Pcl = 2.3893815006E-04 diff --git a/examples/EELS-sphere/scan/103.125_0.0/log b/examples/EELS-sphere/scan/103.125_0.0/log new file mode 100644 index 00000000..f647e468 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_0.0/log @@ -0,0 +1,193 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/103.125_0.0 -beam electron 100 103.125 0.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (103.125,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.1012232463E-01 + progress = 0.089878 +RE_002 = 9.4558939995E-01 - progress =-0.038970 +RE_003 = 9.9098707738E-01 - progress =-0.048010 +RE_004 = 1.0388091510E+00 - progress =-0.048257 +RE_005 = 9.1347147814E-01 -+ progress = 0.120655 +RE_006 = 8.9242129550E-01 + progress = 0.023044 +RE_007 = 8.5826746947E-01 + progress = 0.038271 +RE_008 = 8.3800032416E-01 + progress = 0.023614 +RE_009 = 7.6659976663E-01 + progress = 0.085203 +RE_010 = 7.3539187027E-01 + progress = 0.040710 +RE_011 = 6.5411241670E-01 + progress = 0.110525 +RE_012 = 5.6015273436E-01 + progress = 0.143645 +RE_013 = 5.1940605805E-01 + progress = 0.072742 +RE_014 = 4.7623014789E-01 + progress = 0.083126 +RE_015 = 4.5644010944E-01 + progress = 0.041556 +RE_016 = 3.9610809248E-01 + progress = 0.132179 +RE_017 = 3.9594014447E-01 + progress = 0.000424 +RE_018 = 2.9504417503E-01 + progress = 0.254826 +RE_019 = 2.9093563378E-01 + progress = 0.013925 +RE_020 = 2.8812617269E-01 + progress = 0.009657 +RE_021 = 2.8188301935E-01 + progress = 0.021668 +RE_022 = 2.8077305831E-01 + progress = 0.003938 +RE_023 = 2.6453445097E-01 + progress = 0.057835 +RE_024 = 2.6784816851E-01 - progress =-0.012527 +RE_025 = 2.5801631729E-01 + progress = 0.036707 +RE_026 = 2.5274046728E-01 + progress = 0.020448 +RE_027 = 2.4281176832E-01 + progress = 0.039284 +RE_028 = 1.8933372307E-01 + progress = 0.220245 +RE_029 = 1.7191827146E-01 + progress = 0.091983 +RE_030 = 1.5254161126E-01 + progress = 0.112709 +RE_031 = 1.4234192365E-01 + progress = 0.066865 +RE_032 = 8.9581191794E-02 + progress = 0.370662 +RE_033 = 7.5478939553E-02 + progress = 0.157424 +RE_034 = 7.1330347642E-02 + progress = 0.054964 +RE_035 = 6.9595571658E-02 + progress = 0.024320 +RE_036 = 6.2344378398E-02 + progress = 0.104190 +RE_037 = 6.0353625470E-02 + progress = 0.031932 +RE_038 = 6.1675772623E-02 - progress =-0.021907 +RE_039 = 6.2592114026E-02 - progress =-0.014857 +RE_040 = 6.1141782365E-02 -+ progress = 0.023171 +RE_041 = 5.8054325479E-02 + progress = 0.050497 +RE_042 = 5.7160692818E-02 + progress = 0.015393 +RE_043 = 5.5562875931E-02 + progress = 0.027953 +RE_044 = 5.5521316583E-02 + progress = 0.000748 +RE_045 = 5.4763880981E-02 + progress = 0.013642 +RE_046 = 4.4416296514E-02 + progress = 0.188949 +RE_047 = 3.9511889983E-02 + progress = 0.110419 +RE_048 = 2.8662022072E-02 + progress = 0.274598 +RE_049 = 2.4726705516E-02 + progress = 0.137301 +RE_050 = 1.6712837016E-02 + progress = 0.324098 +RE_051 = 1.4109665382E-02 + progress = 0.155759 +RE_052 = 1.1398690678E-02 + progress = 0.192136 +RE_053 = 1.0900089270E-02 + progress = 0.043742 +RE_054 = 1.0335335247E-02 + progress = 0.051812 +RE_055 = 9.7605508116E-03 + progress = 0.055614 +RE_056 = 8.5488747982E-03 + progress = 0.124140 +RE_057 = 7.9210701993E-03 + progress = 0.073437 +RE_058 = 7.6046251773E-03 + progress = 0.039950 +RE_059 = 7.3273750480E-03 + progress = 0.036458 +RE_060 = 7.0823314256E-03 + progress = 0.033442 +RE_061 = 7.1803218702E-03 - progress =-0.013836 +RE_062 = 7.0156492979E-03 + progress = 0.022934 +RE_063 = 6.7923716990E-03 + progress = 0.031826 +RE_064 = 6.7529189105E-03 + progress = 0.005808 +RE_065 = 5.1191506144E-03 + progress = 0.241935 +RE_066 = 3.9050079062E-03 + progress = 0.237177 +RE_067 = 3.0279937637E-03 + progress = 0.224587 +RE_068 = 2.1743022096E-03 + progress = 0.281933 +RE_069 = 1.9483703843E-03 + progress = 0.103910 +RE_070 = 1.6687165761E-03 + progress = 0.143532 +RE_071 = 1.6072896393E-03 + progress = 0.036811 +RE_072 = 1.3123095600E-03 + progress = 0.183526 +RE_073 = 1.0880207190E-03 + progress = 0.170912 +RE_074 = 1.1073080512E-03 - progress =-0.017727 +RE_075 = 1.0253498472E-03 + progress = 0.074016 +RE_076 = 9.7887876832E-04 + progress = 0.045322 +RE_077 = 9.5889386374E-04 + progress = 0.020416 +RE_078 = 9.0235971942E-04 + progress = 0.058958 +RE_079 = 9.2489420186E-04 - progress =-0.024973 +RE_080 = 8.8391531670E-04 + progress = 0.044307 +RE_081 = 8.8250071102E-04 + progress = 0.001600 +RE_082 = 5.8724490378E-04 + progress = 0.334567 +RE_083 = 5.7996931988E-04 + progress = 0.012389 +RE_084 = 5.0413153891E-04 + progress = 0.130762 +RE_085 = 5.2105146760E-04 - progress =-0.033563 +RE_086 = 4.7565057636E-04 + progress = 0.087133 +RE_087 = 4.2302530133E-04 + progress = 0.110639 +RE_088 = 3.8912435563E-04 + progress = 0.080139 +RE_089 = 3.3434870531E-04 + progress = 0.140766 +RE_090 = 3.4102243689E-04 - progress =-0.019960 +RE_091 = 2.3838721688E-04 + progress = 0.300963 +RE_092 = 2.1483972449E-04 + progress = 0.098778 +RE_093 = 1.6938735584E-04 + progress = 0.211564 +RE_094 = 1.5399886919E-04 + progress = 0.090848 +RE_095 = 1.3509631320E-04 + progress = 0.122745 +RE_096 = 1.3242187378E-04 + progress = 0.019797 +RE_097 = 1.0495914030E-04 + progress = 0.207388 +RE_098 = 9.9158345927E-05 + progress = 0.055267 +RE_099 = 7.7487550123E-05 + progress = 0.218547 +RE_100 = 6.7622190998E-05 + progress = 0.127315 +RE_101 = 6.4520959296E-05 + progress = 0.045861 +RE_102 = 6.6828338290E-05 - progress =-0.035762 +RE_103 = 6.6137660533E-05 -+ progress = 0.010335 +RE_104 = 6.4283690749E-05 + progress = 0.028032 +RE_105 = 5.7841303120E-05 + progress = 0.100218 +RE_106 = 5.5481755066E-05 + progress = 0.040793 +RE_107 = 5.5024675463E-05 + progress = 0.008238 +RE_108 = 4.7644256651E-05 + progress = 0.134129 +RE_109 = 3.9544167516E-05 + progress = 0.170012 +RE_110 = 3.4620667705E-05 + progress = 0.124506 +RE_111 = 3.0329090837E-05 + progress = 0.123960 +RE_112 = 2.6561060126E-05 + progress = 0.124238 +RE_113 = 2.5125632494E-05 + progress = 0.054043 +RE_114 = 2.0077753578E-05 + progress = 0.200906 +RE_115 = 1.7674981640E-05 + progress = 0.119673 +RE_116 = 1.5814548310E-05 + progress = 0.105258 +RE_117 = 1.5431745754E-05 + progress = 0.024206 +RE_118 = 1.5186811760E-05 + progress = 0.015872 +RE_119 = 1.5345309637E-05 - progress =-0.010437 +RE_120 = 1.5504591039E-05 - progress =-0.010380 +RE_121 = 1.5404877976E-05 -+ progress = 0.006431 +RE_122 = 1.5226293363E-05 -+ progress = 0.011593 +RE_123 = 1.5170093078E-05 + progress = 0.003691 +RE_124 = 1.4513349413E-05 + progress = 0.043292 +RE_125 = 1.3118021843E-05 + progress = 0.096141 +RE_126 = 1.2530339247E-05 + progress = 0.044800 +RE_127 = 1.2199974281E-05 + progress = 0.026365 +RE_128 = 1.0366585421E-05 + progress = 0.150278 +RE_129 = 1.0360924539E-05 + progress = 0.000546 +RE_130 = 9.8019185275E-06 + progress = 0.053953 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 130 +Total number of matrix-vector products: 130 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5156 +--Everything below is processor times-- +Total time: 0.5089 + Initialization time: 0.1159 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1085 + make particle: 0.0002 + Internal fields: 0.3921 + one solution: 0.3921 + matvec products: 0.3710 + incident beam: 0.0017 + init solver: 0.0037 + one iteration: 0.0034 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/103.125_103.125/CrossSec-Y b/examples/EELS-sphere/scan/103.125_103.125/CrossSec-Y new file mode 100644 index 00000000..b1cffea9 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_103.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.313595499e-26 +Qext = 2.417501788e-30 +Cabs = 3.785385913e-26 +Qabs = 2.121473192e-30 +Cenh = 4.3135954989E-26 +Crad = 5.2820958614E-27 + +EELS and Cathodoluminescence + +Peels = 8.6282301697E-05 +Pcl = 1.0565464213E-05 diff --git a/examples/EELS-sphere/scan/103.125_103.125/log b/examples/EELS-sphere/scan/103.125_103.125/log new file mode 100644 index 00000000..00838e23 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_103.125/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/103.125_103.125 -beam electron 100 103.125 103.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (103.125,103.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9927246820E-01 + progress = 0.200728 +RE_002 = 7.6866979415E-01 + progress = 0.038288 +RE_003 = 6.9802911509E-01 + progress = 0.091900 +RE_004 = 6.7607778495E-01 + progress = 0.031448 +RE_005 = 6.9585321509E-01 - progress =-0.029250 +RE_006 = 6.5331503067E-01 + progress = 0.061131 +RE_007 = 6.3991033094E-01 + progress = 0.020518 +RE_008 = 6.0828823079E-01 + progress = 0.049416 +RE_009 = 5.9933513039E-01 + progress = 0.014719 +RE_010 = 6.0235490848E-01 - progress =-0.005039 +RE_011 = 5.7218022274E-01 + progress = 0.050095 +RE_012 = 5.5530088793E-01 + progress = 0.029500 +RE_013 = 5.1876441624E-01 + progress = 0.065796 +RE_014 = 4.9027069420E-01 + progress = 0.054926 +RE_015 = 4.3816153077E-01 + progress = 0.106287 +RE_016 = 4.0099921445E-01 + progress = 0.084814 +RE_017 = 3.0282361275E-01 + progress = 0.244827 +RE_018 = 3.0032277916E-01 + progress = 0.008258 +RE_019 = 3.0174333513E-01 - progress =-0.004730 +RE_020 = 2.8444128847E-01 + progress = 0.057340 +RE_021 = 2.0861481467E-01 + progress = 0.266580 +RE_022 = 1.8521252841E-01 + progress = 0.112179 +RE_023 = 1.2283468147E-01 + progress = 0.336791 +RE_024 = 1.2336227462E-01 - progress =-0.004295 +RE_025 = 1.1898783799E-01 + progress = 0.035460 +RE_026 = 1.0508737546E-01 + progress = 0.116823 +RE_027 = 9.7546421448E-02 + progress = 0.071759 +RE_028 = 6.8601000576E-02 + progress = 0.296735 +RE_029 = 6.6368828494E-02 + progress = 0.032538 +RE_030 = 5.8345338129E-02 + progress = 0.120892 +RE_031 = 5.9485464784E-02 - progress =-0.019541 +RE_032 = 5.3763447572E-02 + progress = 0.096192 +RE_033 = 5.1003909735E-02 + progress = 0.051327 +RE_034 = 4.8368135080E-02 + progress = 0.051678 +RE_035 = 4.7355557473E-02 + progress = 0.020935 +RE_036 = 4.7624772117E-02 - progress =-0.005685 +RE_037 = 4.7912092448E-02 - progress =-0.006033 +RE_038 = 4.4593706416E-02 + progress = 0.069260 +RE_039 = 3.3691221751E-02 + progress = 0.244485 +RE_040 = 3.0200483410E-02 + progress = 0.103610 +RE_041 = 2.3270125258E-02 + progress = 0.229478 +RE_042 = 2.2578365333E-02 + progress = 0.029727 +RE_043 = 2.0684597169E-02 + progress = 0.083875 +RE_044 = 1.5284120486E-02 + progress = 0.261087 +RE_045 = 1.4945852196E-02 + progress = 0.022132 +RE_046 = 1.2137240863E-02 + progress = 0.187919 +RE_047 = 1.2759840055E-02 - progress =-0.051297 +RE_048 = 1.1384203813E-02 + progress = 0.107810 +RE_049 = 1.1341698956E-02 + progress = 0.003734 +RE_050 = 9.4796934718E-03 + progress = 0.164173 +RE_051 = 9.3143913103E-03 + progress = 0.017438 +RE_052 = 8.4895209585E-03 + progress = 0.088559 +RE_053 = 8.5066014578E-03 - progress =-0.002012 +RE_054 = 8.6654968169E-03 - progress =-0.018679 +RE_055 = 8.9737013662E-03 - progress =-0.035567 +RE_056 = 8.3728799021E-03 + progress = 0.066954 +RE_057 = 8.4955957733E-03 - progress =-0.014656 +RE_058 = 7.2892720031E-03 + progress = 0.141994 +RE_059 = 6.8759109175E-03 + progress = 0.056708 +RE_060 = 4.9529164927E-03 + progress = 0.279671 +RE_061 = 4.4674939006E-03 + progress = 0.098007 +RE_062 = 4.2610478774E-03 + progress = 0.046211 +RE_063 = 4.1701836222E-03 + progress = 0.021324 +RE_064 = 4.0249878206E-03 + progress = 0.034818 +RE_065 = 3.7762761747E-03 + progress = 0.061792 +RE_066 = 3.6342111592E-03 + progress = 0.037620 +RE_067 = 3.5306409736E-03 + progress = 0.028499 +RE_068 = 2.4429668282E-03 + progress = 0.308067 +RE_069 = 1.6682649251E-03 + progress = 0.317115 +RE_070 = 1.6626033520E-03 + progress = 0.003394 +RE_071 = 1.1553747508E-03 + progress = 0.305081 +RE_072 = 1.1406313137E-03 + progress = 0.012761 +RE_073 = 8.2107882179E-04 + progress = 0.280154 +RE_074 = 8.3547086333E-04 - progress =-0.017528 +RE_075 = 7.7140605218E-04 + progress = 0.076681 +RE_076 = 7.0657764654E-04 + progress = 0.084039 +RE_077 = 6.8062116743E-04 + progress = 0.036735 +RE_078 = 6.8423941216E-04 - progress =-0.005316 +RE_079 = 6.6469249578E-04 + progress = 0.028567 +RE_080 = 6.7116504788E-04 - progress =-0.009738 +RE_081 = 6.6530913798E-04 -+ progress = 0.008725 +RE_082 = 6.6566593659E-04 - progress =-0.000536 +RE_083 = 6.6435874418E-04 + progress = 0.001964 +RE_084 = 5.1524722170E-04 + progress = 0.224444 +RE_085 = 5.0081141615E-04 + progress = 0.028017 +RE_086 = 4.3803557414E-04 + progress = 0.125348 +RE_087 = 2.2953351459E-04 + progress = 0.475993 +RE_088 = 1.7967991487E-04 + progress = 0.217195 +RE_089 = 1.6740628525E-04 + progress = 0.068308 +RE_090 = 1.5130764647E-04 + progress = 0.096165 +RE_091 = 1.3763217415E-04 + progress = 0.090382 +RE_092 = 1.3086272500E-04 + progress = 0.049185 +RE_093 = 1.1911736365E-04 + progress = 0.089753 +RE_094 = 1.1206743627E-04 + progress = 0.059185 +RE_095 = 1.0410640255E-04 + progress = 0.071038 +RE_096 = 1.0067680530E-04 + progress = 0.032943 +RE_097 = 9.0679924188E-05 + progress = 0.099297 +RE_098 = 8.5341454516E-05 + progress = 0.058872 +RE_099 = 8.5238030274E-05 + progress = 0.001212 +RE_100 = 7.4679028350E-05 + progress = 0.123877 +RE_101 = 6.7865361792E-05 + progress = 0.091239 +RE_102 = 6.1602611429E-05 + progress = 0.092282 +RE_103 = 5.8351627284E-05 + progress = 0.052773 +RE_104 = 5.3273193034E-05 + progress = 0.087032 +RE_105 = 5.2143742977E-05 + progress = 0.021201 +RE_106 = 5.0096334090E-05 + progress = 0.039265 +RE_107 = 4.6625555514E-05 + progress = 0.069282 +RE_108 = 4.6201495497E-05 + progress = 0.009095 +RE_109 = 3.7411602123E-05 + progress = 0.190251 +RE_110 = 3.7766582584E-05 - progress =-0.009489 +RE_111 = 2.8769182432E-05 + progress = 0.238237 +RE_112 = 2.2024494223E-05 + progress = 0.234441 +RE_113 = 1.9957469974E-05 + progress = 0.093851 +RE_114 = 1.8898233889E-05 + progress = 0.053075 +RE_115 = 1.8337993655E-05 + progress = 0.029645 +RE_116 = 1.7894521637E-05 + progress = 0.024183 +RE_117 = 1.7210793629E-05 + progress = 0.038209 +RE_118 = 1.6729041523E-05 + progress = 0.027991 +RE_119 = 1.6634616231E-05 + progress = 0.005644 +RE_120 = 1.6680908211E-05 - progress =-0.002783 +RE_121 = 1.6756973503E-05 - progress =-0.004560 +RE_122 = 1.6820783729E-05 - progress =-0.003808 +RE_123 = 1.4881175755E-05 + progress = 0.115310 +RE_124 = 1.2763084304E-05 + progress = 0.142334 +RE_125 = 1.0435891130E-05 + progress = 0.182338 +RE_126 = 7.3850425921E-06 + progress = 0.292342 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4323 +--Everything below is processor times-- +Total time: 0.4299 + Initialization time: 0.1329 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.1254 + make particle: 0.0002 + Internal fields: 0.2964 + one solution: 0.2964 + matvec products: 0.2820 + incident beam: 0.0014 + init solver: 0.0023 + one iteration: 0.0021 + matvec products: 0.0020 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/103.125_18.75/CrossSec-Y b/examples/EELS-sphere/scan/103.125_18.75/CrossSec-Y new file mode 100644 index 00000000..6c64848b --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_18.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.042584232e-24 +Qext = 5.843035693e-29 +Cabs = 9.427753807e-25 +Qabs = 5.283669202e-29 +Cenh = 1.0425842325E-24 +Crad = 9.9808851818E-26 + +EELS and Cathodoluminescence + +Peels = 2.0854196300E-03 +Pcl = 1.9964174821E-04 diff --git a/examples/EELS-sphere/scan/103.125_18.75/log b/examples/EELS-sphere/scan/103.125_18.75/log new file mode 100644 index 00000000..7d5ec15d --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_18.75/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/103.125_18.75 -beam electron 100 103.125 18.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (103.125,18.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.2682613054E-01 + progress = 0.173174 +RE_002 = 7.5974015427E-01 + progress = 0.081137 +RE_003 = 7.9524354091E-01 - progress =-0.046731 +RE_004 = 8.0654415979E-01 - progress =-0.014210 +RE_005 = 7.4630126197E-01 + progress = 0.074693 +RE_006 = 6.8423234072E-01 + progress = 0.083169 +RE_007 = 6.1488681803E-01 + progress = 0.101348 +RE_008 = 5.9920763137E-01 + progress = 0.025499 +RE_009 = 5.4872281633E-01 + progress = 0.084253 +RE_010 = 5.2987474802E-01 + progress = 0.034349 +RE_011 = 4.7224547824E-01 + progress = 0.108760 +RE_012 = 4.4946091046E-01 + progress = 0.048247 +RE_013 = 4.4378283305E-01 + progress = 0.012633 +RE_014 = 4.4780933307E-01 - progress =-0.009073 +RE_015 = 4.5908381509E-01 - progress =-0.025177 +RE_016 = 4.3800096275E-01 + progress = 0.045924 +RE_017 = 4.2530205347E-01 + progress = 0.028993 +RE_018 = 4.0729692970E-01 + progress = 0.042335 +RE_019 = 3.7158799875E-01 + progress = 0.087673 +RE_020 = 3.6517479311E-01 + progress = 0.017259 +RE_021 = 2.8673236887E-01 + progress = 0.214808 +RE_022 = 2.7484760928E-01 + progress = 0.041449 +RE_023 = 1.8900622975E-01 + progress = 0.312324 +RE_024 = 1.7872864405E-01 + progress = 0.054377 +RE_025 = 1.5538108438E-01 + progress = 0.130631 +RE_026 = 1.4980321642E-01 + progress = 0.035898 +RE_027 = 1.4042684793E-01 + progress = 0.062591 +RE_028 = 1.3082940670E-01 + progress = 0.068345 +RE_029 = 9.7753784982E-02 + progress = 0.252815 +RE_030 = 9.4269947787E-02 + progress = 0.035639 +RE_031 = 9.5242173877E-02 - progress =-0.010313 +RE_032 = 9.6158706310E-02 - progress =-0.009623 +RE_033 = 9.0876376786E-02 + progress = 0.054933 +RE_034 = 9.1726156024E-02 - progress =-0.009351 +RE_035 = 8.5109236898E-02 + progress = 0.072138 +RE_036 = 8.0806134276E-02 + progress = 0.050560 +RE_037 = 6.7633475979E-02 + progress = 0.163016 +RE_038 = 4.3531374893E-02 + progress = 0.356363 +RE_039 = 3.8585053989E-02 + progress = 0.113627 +RE_040 = 3.0144978306E-02 + progress = 0.218740 +RE_041 = 3.0790404943E-02 - progress =-0.021411 +RE_042 = 3.0071357490E-02 + progress = 0.023353 +RE_043 = 2.9899691484E-02 + progress = 0.005709 +RE_044 = 3.0446479180E-02 - progress =-0.018287 +RE_045 = 2.7216857299E-02 + progress = 0.106075 +RE_046 = 2.5329160791E-02 + progress = 0.069358 +RE_047 = 2.1267697436E-02 + progress = 0.160347 +RE_048 = 2.0629473507E-02 + progress = 0.030009 +RE_049 = 1.7992839544E-02 + progress = 0.127809 +RE_050 = 1.8105659668E-02 - progress =-0.006270 +RE_051 = 1.6869998899E-02 + progress = 0.068247 +RE_052 = 1.6047085749E-02 + progress = 0.048780 +RE_053 = 1.5449301833E-02 + progress = 0.037252 +RE_054 = 1.5732342765E-02 - progress =-0.018321 +RE_055 = 1.5791800620E-02 - progress =-0.003779 +RE_056 = 1.5899583915E-02 - progress =-0.006825 +RE_057 = 1.5292272101E-02 + progress = 0.038197 +RE_058 = 1.5350812274E-02 - progress =-0.003828 +RE_059 = 1.2405388573E-02 + progress = 0.191874 +RE_060 = 1.2541773283E-02 - progress =-0.010994 +RE_061 = 1.1281326308E-02 + progress = 0.100500 +RE_062 = 9.7984387545E-03 + progress = 0.131446 +RE_063 = 9.7231378938E-03 + progress = 0.007685 +RE_064 = 6.0153376718E-03 + progress = 0.381338 +RE_065 = 5.5117596343E-03 + progress = 0.083716 +RE_066 = 2.7878821612E-03 + progress = 0.494194 +RE_067 = 2.5661713210E-03 + progress = 0.079527 +RE_068 = 1.7586485190E-03 + progress = 0.314680 +RE_069 = 1.4961041281E-03 + progress = 0.149288 +RE_070 = 1.3723899850E-03 + progress = 0.082691 +RE_071 = 1.3269530604E-03 + progress = 0.033108 +RE_072 = 1.2695793954E-03 + progress = 0.043237 +RE_073 = 1.2284685006E-03 + progress = 0.032382 +RE_074 = 1.2561349350E-03 - progress =-0.022521 +RE_075 = 1.2675723811E-03 - progress =-0.009105 +RE_076 = 1.2976894365E-03 - progress =-0.023760 +RE_077 = 1.2072600384E-03 + progress = 0.069685 +RE_078 = 1.1552159118E-03 + progress = 0.043109 +RE_079 = 1.0213279529E-03 + progress = 0.115899 +RE_080 = 9.7933939593E-04 + progress = 0.041112 +RE_081 = 7.8559390167E-04 + progress = 0.197833 +RE_082 = 7.2019970327E-04 + progress = 0.083242 +RE_083 = 5.5651040011E-04 + progress = 0.227283 +RE_084 = 5.3071658544E-04 + progress = 0.046349 +RE_085 = 4.2213907043E-04 + progress = 0.204587 +RE_086 = 4.1624512083E-04 + progress = 0.013962 +RE_087 = 3.1125238223E-04 + progress = 0.252238 +RE_088 = 2.8919371633E-04 + progress = 0.070871 +RE_089 = 2.7074536921E-04 + progress = 0.063792 +RE_090 = 2.7312191506E-04 - progress =-0.008778 +RE_091 = 2.5333718915E-04 + progress = 0.072439 +RE_092 = 2.2274335929E-04 + progress = 0.120763 +RE_093 = 2.1590205087E-04 + progress = 0.030714 +RE_094 = 1.5685551178E-04 + progress = 0.273488 +RE_095 = 1.4531799906E-04 + progress = 0.073555 +RE_096 = 1.4416191361E-04 + progress = 0.007956 +RE_097 = 1.4929815552E-04 - progress =-0.035628 +RE_098 = 1.0858723049E-04 + progress = 0.272682 +RE_099 = 9.3632813610E-05 + progress = 0.137718 +RE_100 = 8.3197771878E-05 + progress = 0.111446 +RE_101 = 7.9482387184E-05 + progress = 0.044657 +RE_102 = 7.6936201307E-05 + progress = 0.032035 +RE_103 = 7.9274905409E-05 - progress =-0.030398 +RE_104 = 7.0210651415E-05 + progress = 0.114340 +RE_105 = 5.8316172553E-05 + progress = 0.169411 +RE_106 = 5.3814169747E-05 + progress = 0.077200 +RE_107 = 4.7601656220E-05 + progress = 0.115444 +RE_108 = 4.6793643226E-05 + progress = 0.016974 +RE_109 = 4.7159764504E-05 - progress =-0.007824 +RE_110 = 4.8440137724E-05 - progress =-0.027150 +RE_111 = 4.9274195671E-05 - progress =-0.017218 +RE_112 = 4.8325567773E-05 -+ progress = 0.019252 +RE_113 = 4.7873767967E-05 -+ progress = 0.009349 +RE_114 = 3.5196575546E-05 + progress = 0.264805 +RE_115 = 3.1915433921E-05 + progress = 0.093223 +RE_116 = 2.3116989102E-05 + progress = 0.275680 +RE_117 = 2.0827357925E-05 + progress = 0.099045 +RE_118 = 1.7195409868E-05 + progress = 0.174384 +RE_119 = 1.6499212829E-05 + progress = 0.040487 +RE_120 = 1.6812778334E-05 - progress =-0.019005 +RE_121 = 1.7050536873E-05 - progress =-0.014142 +RE_122 = 1.6852745017E-05 -+ progress = 0.011600 +RE_123 = 1.5815560164E-05 + progress = 0.061544 +RE_124 = 1.5045121416E-05 + progress = 0.048714 +RE_125 = 1.1880734072E-05 + progress = 0.210326 +RE_126 = 9.8289914618E-06 + progress = 0.172695 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4455 +--Everything below is processor times-- +Total time: 0.4408 + Initialization time: 0.0937 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.0861 + make particle: 0.0002 + Internal fields: 0.3463 + one solution: 0.3463 + matvec products: 0.3286 + incident beam: 0.0013 + init solver: 0.0035 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/103.125_28.125/CrossSec-Y b/examples/EELS-sphere/scan/103.125_28.125/CrossSec-Y new file mode 100644 index 00000000..6716a176 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_28.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 8.392946854e-25 +Qext = 4.703724314e-29 +Cabs = 7.577440313e-25 +Qabs = 4.246683657e-29 +Cenh = 8.3929468539E-25 +Crad = 8.1550654119E-26 + +EELS and Cathodoluminescence + +Peels = 1.6787915621E-03 +Pcl = 1.6312095430E-04 diff --git a/examples/EELS-sphere/scan/103.125_28.125/log b/examples/EELS-sphere/scan/103.125_28.125/log new file mode 100644 index 00000000..00b8322d --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_28.125/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/103.125_28.125 -beam electron 100 103.125 28.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (103.125,28.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0138884964E-01 + progress = 0.198611 +RE_002 = 7.6210225976E-01 + progress = 0.049023 +RE_003 = 7.7050417010E-01 - progress =-0.011025 +RE_004 = 7.3907960976E-01 + progress = 0.040784 +RE_005 = 7.3701648644E-01 + progress = 0.002791 +RE_006 = 6.7244342995E-01 + progress = 0.087614 +RE_007 = 6.1506094602E-01 + progress = 0.085334 +RE_008 = 6.0891932729E-01 + progress = 0.009985 +RE_009 = 5.8559182979E-01 + progress = 0.038310 +RE_010 = 5.0846605538E-01 + progress = 0.131706 +RE_011 = 4.3930759330E-01 + progress = 0.136014 +RE_012 = 3.7514667356E-01 + progress = 0.146050 +RE_013 = 3.8689252258E-01 - progress =-0.031310 +RE_014 = 3.9751490816E-01 - progress =-0.027456 +RE_015 = 3.6881513852E-01 + progress = 0.072198 +RE_016 = 3.3906068241E-01 + progress = 0.080676 +RE_017 = 3.2689828150E-01 + progress = 0.035871 +RE_018 = 2.4314354520E-01 + progress = 0.256210 +RE_019 = 2.4616504869E-01 - progress =-0.012427 +RE_020 = 2.2941593505E-01 + progress = 0.068040 +RE_021 = 2.0918783996E-01 + progress = 0.088172 +RE_022 = 1.9762591727E-01 + progress = 0.055271 +RE_023 = 1.9991191989E-01 - progress =-0.011567 +RE_024 = 1.8811180113E-01 + progress = 0.059027 +RE_025 = 1.7626828837E-01 + progress = 0.062960 +RE_026 = 1.6253103382E-01 + progress = 0.077934 +RE_027 = 1.5890947922E-01 + progress = 0.022282 +RE_028 = 1.5529125516E-01 + progress = 0.022769 +RE_029 = 1.5780406163E-01 - progress =-0.016181 +RE_030 = 1.2662691835E-01 + progress = 0.197569 +RE_031 = 1.1407162593E-01 + progress = 0.099152 +RE_032 = 1.0190693587E-01 + progress = 0.106641 +RE_033 = 9.8680777978E-02 + progress = 0.031658 +RE_034 = 9.2437668989E-02 + progress = 0.063266 +RE_035 = 8.6259833482E-02 + progress = 0.066832 +RE_036 = 7.9310314497E-02 + progress = 0.080565 +RE_037 = 7.4263910323E-02 + progress = 0.063629 +RE_038 = 6.3757489270E-02 + progress = 0.141474 +RE_039 = 5.9170714456E-02 + progress = 0.071941 +RE_040 = 4.5921257453E-02 + progress = 0.223919 +RE_041 = 4.2724173191E-02 + progress = 0.069621 +RE_042 = 3.7943428802E-02 + progress = 0.111898 +RE_043 = 3.8189733595E-02 - progress =-0.006491 +RE_044 = 3.8230077105E-02 - progress =-0.001056 +RE_045 = 3.6898678210E-02 + progress = 0.034826 +RE_046 = 3.2425642852E-02 + progress = 0.121225 +RE_047 = 2.9097652972E-02 + progress = 0.102635 +RE_048 = 1.7283891913E-02 + progress = 0.406004 +RE_049 = 1.4839987256E-02 + progress = 0.141398 +RE_050 = 1.2957140234E-02 + progress = 0.126877 +RE_051 = 1.0932033341E-02 + progress = 0.156293 +RE_052 = 1.0097260612E-02 + progress = 0.076360 +RE_053 = 9.5923754326E-03 + progress = 0.050002 +RE_054 = 9.1243609150E-03 + progress = 0.048790 +RE_055 = 9.0760126805E-03 + progress = 0.005299 +RE_056 = 8.6529604085E-03 + progress = 0.046612 +RE_057 = 8.0357972415E-03 + progress = 0.071324 +RE_058 = 7.2599881249E-03 + progress = 0.096544 +RE_059 = 6.6583523235E-03 + progress = 0.082870 +RE_060 = 5.5671226437E-03 + progress = 0.163889 +RE_061 = 5.2976744697E-03 + progress = 0.048400 +RE_062 = 5.0786385400E-03 + progress = 0.041346 +RE_063 = 4.8598952585E-03 + progress = 0.043071 +RE_064 = 4.5547784488E-03 + progress = 0.062783 +RE_065 = 3.3349254654E-03 + progress = 0.267818 +RE_066 = 3.1327919246E-03 + progress = 0.060611 +RE_067 = 2.8362895726E-03 + progress = 0.094645 +RE_068 = 2.8656923279E-03 - progress =-0.010367 +RE_069 = 2.8839040024E-03 - progress =-0.006355 +RE_070 = 2.9330368851E-03 - progress =-0.017037 +RE_071 = 2.4671337825E-03 + progress = 0.158847 +RE_072 = 2.3717371759E-03 + progress = 0.038667 +RE_073 = 2.0792560414E-03 + progress = 0.123319 +RE_074 = 2.1021743073E-03 - progress =-0.011022 +RE_075 = 1.8565940004E-03 + progress = 0.116822 +RE_076 = 1.6961343267E-03 + progress = 0.086427 +RE_077 = 1.6176194352E-03 + progress = 0.046290 +RE_078 = 1.3988858074E-03 + progress = 0.135219 +RE_079 = 1.0445994089E-03 + progress = 0.253263 +RE_080 = 9.5728735475E-04 + progress = 0.083584 +RE_081 = 6.5216012049E-04 + progress = 0.318742 +RE_082 = 6.6107366733E-04 - progress =-0.013668 +RE_083 = 4.6186549029E-04 + progress = 0.301340 +RE_084 = 4.5796168495E-04 + progress = 0.008452 +RE_085 = 4.6342187984E-04 - progress =-0.011923 +RE_086 = 4.2451835558E-04 + progress = 0.083948 +RE_087 = 3.4930661038E-04 + progress = 0.177170 +RE_088 = 3.4158602715E-04 + progress = 0.022103 +RE_089 = 2.6136122380E-04 + progress = 0.234860 +RE_090 = 2.7180213025E-04 - progress =-0.039948 +RE_091 = 2.8273625987E-04 - progress =-0.040228 +RE_092 = 2.8906468579E-04 - progress =-0.022383 +RE_093 = 2.9323491462E-04 - progress =-0.014427 +RE_094 = 2.2955718060E-04 + progress = 0.217156 +RE_095 = 1.6802060561E-04 + progress = 0.268066 +RE_096 = 1.5822126904E-04 + progress = 0.058322 +RE_097 = 1.6009659460E-04 - progress =-0.011853 +RE_098 = 1.6727176057E-04 - progress =-0.044818 +RE_099 = 1.6765636015E-04 - progress =-0.002299 +RE_100 = 1.5135613417E-04 + progress = 0.097224 +RE_101 = 1.1461619771E-04 + progress = 0.242738 +RE_102 = 1.0301969219E-04 + progress = 0.101177 +RE_103 = 9.8406126080E-05 + progress = 0.044783 +RE_104 = 8.0261987636E-05 + progress = 0.184380 +RE_105 = 7.0300769960E-05 + progress = 0.124109 +RE_106 = 6.1209086902E-05 + progress = 0.129326 +RE_107 = 5.7314282615E-05 + progress = 0.063631 +RE_108 = 4.2060217841E-05 + progress = 0.266148 +RE_109 = 3.9396838566E-05 + progress = 0.063323 +RE_110 = 3.7665918846E-05 + progress = 0.043935 +RE_111 = 3.4562162360E-05 + progress = 0.082402 +RE_112 = 3.0147057770E-05 + progress = 0.127744 +RE_113 = 2.9033630054E-05 + progress = 0.036933 +RE_114 = 2.9543305081E-05 - progress =-0.017555 +RE_115 = 3.0379704498E-05 - progress =-0.028311 +RE_116 = 3.1450973711E-05 - progress =-0.035263 +RE_117 = 2.2995654177E-05 + progress = 0.268841 +RE_118 = 1.9489891644E-05 + progress = 0.152453 +RE_119 = 1.8776182921E-05 + progress = 0.036619 +RE_120 = 1.5368397487E-05 + progress = 0.181495 +RE_121 = 1.3962000774E-05 + progress = 0.091512 +RE_122 = 1.2446634349E-05 + progress = 0.108535 +RE_123 = 1.0650734980E-05 + progress = 0.144288 +RE_124 = 9.4980268863E-06 + progress = 0.108228 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4900 +--Everything below is processor times-- +Total time: 0.4842 + Initialization time: 0.1251 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.1152 + make particle: 0.0002 + Internal fields: 0.3583 + one solution: 0.3583 + matvec products: 0.3395 + incident beam: 0.0017 + init solver: 0.0035 + one iteration: 0.0032 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/103.125_37.5/CrossSec-Y b/examples/EELS-sphere/scan/103.125_37.5/CrossSec-Y new file mode 100644 index 00000000..1c511751 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_37.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.367725386e-25 +Qext = 3.568713736e-29 +Cabs = 5.733130321e-25 +Qabs = 3.213062701e-29 +Cenh = 6.3677253859E-25 +Crad = 6.3459506451E-26 + +EELS and Cathodoluminescence + +Peels = 1.2736984797E-03 +Pcl = 1.2693430069E-04 diff --git a/examples/EELS-sphere/scan/103.125_37.5/log b/examples/EELS-sphere/scan/103.125_37.5/log new file mode 100644 index 00000000..a804853c --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_37.5/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/103.125_37.5 -beam electron 100 103.125 37.5 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (103.125,37.5,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9840268181E-01 + progress = 0.201597 +RE_002 = 7.6370044062E-01 + progress = 0.043465 +RE_003 = 7.6620263049E-01 - progress =-0.003276 +RE_004 = 7.2088334872E-01 + progress = 0.059148 +RE_005 = 7.1750043806E-01 + progress = 0.004693 +RE_006 = 6.3664328318E-01 + progress = 0.112693 +RE_007 = 6.0193830754E-01 + progress = 0.054512 +RE_008 = 5.8918962674E-01 + progress = 0.021179 +RE_009 = 5.4854768338E-01 + progress = 0.068979 +RE_010 = 4.2872967363E-01 + progress = 0.218428 +RE_011 = 4.2257937292E-01 + progress = 0.014345 +RE_012 = 3.7368849500E-01 + progress = 0.115696 +RE_013 = 3.6584419294E-01 + progress = 0.020992 +RE_014 = 3.6289122733E-01 + progress = 0.008072 +RE_015 = 3.6426194060E-01 - progress =-0.003777 +RE_016 = 3.6432681708E-01 - progress =-0.000178 +RE_017 = 3.4620066516E-01 + progress = 0.049752 +RE_018 = 2.3462556582E-01 + progress = 0.322284 +RE_019 = 2.0696854026E-01 + progress = 0.117877 +RE_020 = 1.7969869464E-01 + progress = 0.131758 +RE_021 = 1.7981219906E-01 - progress =-0.000632 +RE_022 = 1.7449711001E-01 + progress = 0.029559 +RE_023 = 1.7432480665E-01 + progress = 0.000987 +RE_024 = 1.6968682878E-01 + progress = 0.026605 +RE_025 = 1.6328053923E-01 + progress = 0.037754 +RE_026 = 1.4099192640E-01 + progress = 0.136505 +RE_027 = 1.3452263005E-01 + progress = 0.045884 +RE_028 = 1.3488351787E-01 - progress =-0.002683 +RE_029 = 1.2875268917E-01 + progress = 0.045453 +RE_030 = 1.2682682509E-01 + progress = 0.014958 +RE_031 = 9.3101967754E-02 + progress = 0.265913 +RE_032 = 8.7903623932E-02 + progress = 0.055835 +RE_033 = 8.4891174331E-02 + progress = 0.034270 +RE_034 = 6.5096344133E-02 + progress = 0.233179 +RE_035 = 6.4043113291E-02 + progress = 0.016180 +RE_036 = 6.4282687644E-02 - progress =-0.003741 +RE_037 = 6.3012042925E-02 + progress = 0.019767 +RE_038 = 6.1866607206E-02 + progress = 0.018178 +RE_039 = 5.4752438728E-02 + progress = 0.114992 +RE_040 = 4.4556913651E-02 + progress = 0.186211 +RE_041 = 4.0628726664E-02 + progress = 0.088161 +RE_042 = 3.5530746826E-02 + progress = 0.125477 +RE_043 = 3.0960077255E-02 + progress = 0.128640 +RE_044 = 2.8822980762E-02 + progress = 0.069027 +RE_045 = 2.9579418957E-02 - progress =-0.026244 +RE_046 = 3.0504172485E-02 - progress =-0.031263 +RE_047 = 2.8460060419E-02 + progress = 0.067011 +RE_048 = 2.7509872248E-02 + progress = 0.033387 +RE_049 = 2.6503989902E-02 + progress = 0.036564 +RE_050 = 2.4163344922E-02 + progress = 0.088313 +RE_051 = 1.7415151634E-02 + progress = 0.279274 +RE_052 = 1.5589052599E-02 + progress = 0.104857 +RE_053 = 1.4426264800E-02 + progress = 0.074590 +RE_054 = 1.3443530791E-02 + progress = 0.068121 +RE_055 = 1.2590239742E-02 + progress = 0.063472 +RE_056 = 1.2759688346E-02 - progress =-0.013459 +RE_057 = 1.2054647237E-02 + progress = 0.055255 +RE_058 = 1.1583684439E-02 + progress = 0.039069 +RE_059 = 1.0188819915E-02 + progress = 0.120416 +RE_060 = 9.9736905770E-03 + progress = 0.021114 +RE_061 = 8.7400690762E-03 + progress = 0.123688 +RE_062 = 8.8835955171E-03 - progress =-0.016422 +RE_063 = 6.5703872876E-03 + progress = 0.260391 +RE_064 = 5.4956724197E-03 + progress = 0.163569 +RE_065 = 4.6945199212E-03 + progress = 0.145779 +RE_066 = 4.3710531484E-03 + progress = 0.068903 +RE_067 = 3.5928703982E-03 + progress = 0.178031 +RE_068 = 3.1312714050E-03 + progress = 0.128476 +RE_069 = 2.5404736074E-03 + progress = 0.188677 +RE_070 = 2.3908328375E-03 + progress = 0.058903 +RE_071 = 1.9210879934E-03 + progress = 0.196477 +RE_072 = 1.8983791035E-03 + progress = 0.011821 +RE_073 = 1.5977106197E-03 + progress = 0.158382 +RE_074 = 1.4954217529E-03 + progress = 0.064022 +RE_075 = 1.4188883190E-03 + progress = 0.051178 +RE_076 = 1.1866005630E-03 + progress = 0.163711 +RE_077 = 1.1716772575E-03 + progress = 0.012577 +RE_078 = 9.8050476947E-04 + progress = 0.163161 +RE_079 = 8.7809751493E-04 + progress = 0.104443 +RE_080 = 7.4241699060E-04 + progress = 0.154516 +RE_081 = 6.0449869425E-04 + progress = 0.185769 +RE_082 = 5.6204687525E-04 + progress = 0.070226 +RE_083 = 4.9793861954E-04 + progress = 0.114062 +RE_084 = 5.2145338591E-04 - progress =-0.047224 +RE_085 = 4.9409382526E-04 + progress = 0.052468 +RE_086 = 4.2995372874E-04 + progress = 0.129814 +RE_087 = 4.2051575638E-04 + progress = 0.021951 +RE_088 = 2.7515529985E-04 + progress = 0.345672 +RE_089 = 2.5002000674E-04 + progress = 0.091349 +RE_090 = 2.6240784651E-04 - progress =-0.049547 +RE_091 = 2.8288733189E-04 - progress =-0.078044 +RE_092 = 2.9180826954E-04 - progress =-0.031535 +RE_093 = 3.0497527068E-04 - progress =-0.045122 +RE_094 = 3.1710027692E-04 - progress =-0.039757 +RE_095 = 2.6791728475E-04 -+ progress = 0.155102 +RE_096 = 2.4248986186E-04 + progress = 0.094908 +RE_097 = 2.1649515979E-04 + progress = 0.107199 +RE_098 = 1.5819448606E-04 + progress = 0.269293 +RE_099 = 1.5733001092E-04 + progress = 0.005465 +RE_100 = 1.5915636092E-04 - progress =-0.011608 +RE_101 = 1.6093141962E-04 - progress =-0.011153 +RE_102 = 1.5958336662E-04 -+ progress = 0.008377 +RE_103 = 1.5031811129E-04 + progress = 0.058059 +RE_104 = 7.3209597614E-05 + progress = 0.512969 +RE_105 = 6.6125435035E-05 + progress = 0.096765 +RE_106 = 5.8316321795E-05 + progress = 0.118095 +RE_107 = 5.3158884317E-05 + progress = 0.088439 +RE_108 = 4.4376526194E-05 + progress = 0.165210 +RE_109 = 4.0423693415E-05 + progress = 0.089075 +RE_110 = 3.7827069447E-05 + progress = 0.064235 +RE_111 = 3.4851458668E-05 + progress = 0.078664 +RE_112 = 3.1387244879E-05 + progress = 0.099399 +RE_113 = 3.0551001083E-05 + progress = 0.026643 +RE_114 = 3.0938700218E-05 - progress =-0.012690 +RE_115 = 3.1391584622E-05 - progress =-0.014638 +RE_116 = 2.7744286131E-05 + progress = 0.116187 +RE_117 = 2.5660657851E-05 + progress = 0.075101 +RE_118 = 2.2016736069E-05 + progress = 0.142004 +RE_119 = 1.9923633875E-05 + progress = 0.095069 +RE_120 = 1.9370796726E-05 + progress = 0.027748 +RE_121 = 1.4506368564E-05 + progress = 0.251122 +RE_122 = 1.3012085829E-05 + progress = 0.103009 +RE_123 = 1.2368250474E-05 + progress = 0.049480 +RE_124 = 8.5410859104E-06 + progress = 0.309435 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4845 +--Everything below is processor times-- +Total time: 0.4790 + Initialization time: 0.1067 + init interaction: 0.0000 + init Dmatrix: 0.0054 + FFT setup: 0.1005 + make particle: 0.0002 + Internal fields: 0.3715 + one solution: 0.3715 + matvec products: 0.3524 + incident beam: 0.0017 + init solver: 0.0037 + one iteration: 0.0033 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/103.125_46.875/CrossSec-Y b/examples/EELS-sphere/scan/103.125_46.875/CrossSec-Y new file mode 100644 index 00000000..0155cc72 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_46.875/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.631998855e-25 +Qext = 2.595947051e-29 +Cabs = 4.155038667e-25 +Qabs = 2.328640553e-29 +Cenh = 4.6319988550E-25 +Crad = 4.7696018797E-26 + +EELS and Cathodoluminescence + +Peels = 9.2651135874E-04 +Pcl = 9.5403527862E-05 diff --git a/examples/EELS-sphere/scan/103.125_46.875/log b/examples/EELS-sphere/scan/103.125_46.875/log new file mode 100644 index 00000000..95282313 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_46.875/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/103.125_46.875 -beam electron 100 103.125 46.875 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (103.125,46.875,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0068993878E-01 + progress = 0.199310 +RE_002 = 7.5037830561E-01 + progress = 0.062835 +RE_003 = 7.6683859536E-01 - progress =-0.021936 +RE_004 = 7.1891583683E-01 + progress = 0.062494 +RE_005 = 7.0655363474E-01 + progress = 0.017196 +RE_006 = 6.2724221650E-01 + progress = 0.112251 +RE_007 = 5.8782781634E-01 + progress = 0.062838 +RE_008 = 5.9338284670E-01 - progress =-0.009450 +RE_009 = 5.6181706986E-01 + progress = 0.053196 +RE_010 = 4.3959774562E-01 + progress = 0.217543 +RE_011 = 4.4021317020E-01 - progress =-0.001400 +RE_012 = 3.6407120768E-01 + progress = 0.172966 +RE_013 = 3.4685451188E-01 + progress = 0.047289 +RE_014 = 3.4622079557E-01 + progress = 0.001827 +RE_015 = 3.4779934038E-01 - progress =-0.004559 +RE_016 = 2.9116416472E-01 + progress = 0.162839 +RE_017 = 2.9405438176E-01 - progress =-0.009926 +RE_018 = 2.2829263094E-01 + progress = 0.223638 +RE_019 = 2.0808178223E-01 + progress = 0.088530 +RE_020 = 1.9220271394E-01 + progress = 0.076312 +RE_021 = 1.6467569625E-01 + progress = 0.143219 +RE_022 = 1.6120074487E-01 + progress = 0.021102 +RE_023 = 1.5523952341E-01 + progress = 0.036980 +RE_024 = 1.5205751932E-01 + progress = 0.020497 +RE_025 = 1.5033921384E-01 + progress = 0.011300 +RE_026 = 1.4011758537E-01 + progress = 0.067990 +RE_027 = 1.3766888972E-01 + progress = 0.017476 +RE_028 = 1.4082328355E-01 - progress =-0.022913 +RE_029 = 1.4285638849E-01 - progress =-0.014437 +RE_030 = 1.4384879199E-01 - progress =-0.006947 +RE_031 = 1.0259336006E-01 + progress = 0.286797 +RE_032 = 8.3906583491E-02 + progress = 0.182144 +RE_033 = 6.8002524671E-02 + progress = 0.189545 +RE_034 = 5.7000525290E-02 + progress = 0.161788 +RE_035 = 5.7602450953E-02 - progress =-0.010560 +RE_036 = 5.8496280989E-02 - progress =-0.015517 +RE_037 = 5.2069346299E-02 + progress = 0.109869 +RE_038 = 5.2818088089E-02 - progress =-0.014380 +RE_039 = 3.6504227996E-02 + progress = 0.308869 +RE_040 = 2.9042867257E-02 + progress = 0.204397 +RE_041 = 2.8006281920E-02 + progress = 0.035692 +RE_042 = 2.5964630193E-02 + progress = 0.072900 +RE_043 = 2.1593069544E-02 + progress = 0.168366 +RE_044 = 1.8309158650E-02 + progress = 0.152082 +RE_045 = 1.8210061232E-02 + progress = 0.005412 +RE_046 = 1.6712990807E-02 + progress = 0.082211 +RE_047 = 1.7452553200E-02 - progress =-0.044251 +RE_048 = 1.7335860865E-02 -+ progress = 0.006686 +RE_049 = 1.6758364500E-02 -+ progress = 0.033312 +RE_050 = 1.6742600919E-02 -+ progress = 0.000941 +RE_051 = 1.5144106362E-02 + progress = 0.095475 +RE_052 = 1.5028127083E-02 + progress = 0.007658 +RE_053 = 1.3557324685E-02 + progress = 0.097870 +RE_054 = 1.1225798139E-02 + progress = 0.171975 +RE_055 = 7.8937140252E-03 + progress = 0.296824 +RE_056 = 6.8273480530E-03 + progress = 0.135091 +RE_057 = 6.1284657824E-03 + progress = 0.102365 +RE_058 = 5.6900098809E-03 + progress = 0.071544 +RE_059 = 5.5778592232E-03 + progress = 0.019710 +RE_060 = 4.8913781213E-03 + progress = 0.123073 +RE_061 = 4.5811883042E-03 + progress = 0.063416 +RE_062 = 4.3513845434E-03 + progress = 0.050162 +RE_063 = 3.8395410928E-03 + progress = 0.117628 +RE_064 = 3.6681500633E-03 + progress = 0.044638 +RE_065 = 3.3163308481E-03 + progress = 0.095912 +RE_066 = 3.2087367787E-03 + progress = 0.032444 +RE_067 = 2.5481278544E-03 + progress = 0.205878 +RE_068 = 2.3160122746E-03 + progress = 0.091093 +RE_069 = 2.2465762619E-03 + progress = 0.029981 +RE_070 = 2.1122143034E-03 + progress = 0.059807 +RE_071 = 1.7899959238E-03 + progress = 0.152550 +RE_072 = 1.6164408527E-03 + progress = 0.096958 +RE_073 = 1.4757050935E-03 + progress = 0.087065 +RE_074 = 1.3483864459E-03 + progress = 0.086276 +RE_075 = 1.1783530279E-03 + progress = 0.126101 +RE_076 = 1.0952178643E-03 + progress = 0.070552 +RE_077 = 9.6075396351E-04 + progress = 0.122774 +RE_078 = 8.9705410457E-04 + progress = 0.066302 +RE_079 = 7.8309118723E-04 + progress = 0.127041 +RE_080 = 6.8530785149E-04 + progress = 0.124868 +RE_081 = 6.2013241916E-04 + progress = 0.095104 +RE_082 = 5.6417137008E-04 + progress = 0.090240 +RE_083 = 4.9707619414E-04 + progress = 0.118927 +RE_084 = 4.6024884191E-04 + progress = 0.074088 +RE_085 = 4.0329027987E-04 + progress = 0.123756 +RE_086 = 3.7122853723E-04 + progress = 0.079500 +RE_087 = 3.4940854392E-04 + progress = 0.058778 +RE_088 = 3.4323912365E-04 + progress = 0.017657 +RE_089 = 3.4281116359E-04 + progress = 0.001247 +RE_090 = 3.3723264096E-04 + progress = 0.016273 +RE_091 = 3.4411331632E-04 - progress =-0.020403 +RE_092 = 3.4849780617E-04 - progress =-0.012741 +RE_093 = 3.3615797585E-04 + progress = 0.035409 +RE_094 = 2.6650365550E-04 + progress = 0.207207 +RE_095 = 1.9539925888E-04 + progress = 0.266805 +RE_096 = 1.9457079158E-04 + progress = 0.004240 +RE_097 = 1.9825549955E-04 - progress =-0.018938 +RE_098 = 1.6145081423E-04 + progress = 0.185643 +RE_099 = 1.1404133533E-04 + progress = 0.293647 +RE_100 = 9.7843286190E-05 + progress = 0.142037 +RE_101 = 9.8179360434E-05 - progress =-0.003435 +RE_102 = 8.2447088562E-05 + progress = 0.160240 +RE_103 = 7.8210223118E-05 + progress = 0.051389 +RE_104 = 6.6251607328E-05 + progress = 0.152903 +RE_105 = 6.2771294338E-05 + progress = 0.052532 +RE_106 = 5.7195465418E-05 + progress = 0.088828 +RE_107 = 5.1319580057E-05 + progress = 0.102733 +RE_108 = 4.4486821058E-05 + progress = 0.133141 +RE_109 = 4.3465641169E-05 + progress = 0.022955 +RE_110 = 4.2883810562E-05 + progress = 0.013386 +RE_111 = 4.0584099855E-05 + progress = 0.053627 +RE_112 = 3.4318366011E-05 + progress = 0.154389 +RE_113 = 3.1010547810E-05 + progress = 0.096386 +RE_114 = 2.7584838990E-05 + progress = 0.110469 +RE_115 = 2.6521731350E-05 + progress = 0.038540 +RE_116 = 2.5146974637E-05 + progress = 0.051835 +RE_117 = 2.4072695738E-05 + progress = 0.042720 +RE_118 = 1.6171895269E-05 + progress = 0.328206 +RE_119 = 1.3326682368E-05 + progress = 0.175936 +RE_120 = 1.2145800116E-05 + progress = 0.088610 +RE_121 = 1.1700064014E-05 + progress = 0.036699 +RE_122 = 1.1267982366E-05 + progress = 0.036930 +RE_123 = 1.0585664522E-05 + progress = 0.060554 +RE_124 = 1.0399983783E-05 + progress = 0.017541 +RE_125 = 1.0199848777E-05 + progress = 0.019244 +RE_126 = 9.9753575948E-06 + progress = 0.022009 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5066 +--Everything below is processor times-- +Total time: 0.5033 + Initialization time: 0.1157 + init interaction: 0.0000 + init Dmatrix: 0.0055 + FFT setup: 0.1094 + make particle: 0.0002 + Internal fields: 0.3868 + one solution: 0.3868 + matvec products: 0.3669 + incident beam: 0.0013 + init solver: 0.0023 + one iteration: 0.0033 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/103.125_56.25/CrossSec-Y b/examples/EELS-sphere/scan/103.125_56.25/CrossSec-Y new file mode 100644 index 00000000..126454c8 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_56.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.266247841e-25 +Qext = 1.830528616e-29 +Cabs = 2.917579814e-25 +Qabs = 1.635121888e-29 +Cenh = 3.2662478415E-25 +Crad = 3.4866802756E-26 + +EELS and Cathodoluminescence + +Peels = 6.5332825424E-04 +Pcl = 6.9742005141E-05 diff --git a/examples/EELS-sphere/scan/103.125_56.25/log b/examples/EELS-sphere/scan/103.125_56.25/log new file mode 100644 index 00000000..d16b0565 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_56.25/log @@ -0,0 +1,196 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/103.125_56.25 -beam electron 100 103.125 56.25 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (103.125,56.25,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9975460154E-01 + progress = 0.200245 +RE_002 = 7.4504242819E-01 + progress = 0.068411 +RE_003 = 7.5738562873E-01 - progress =-0.016567 +RE_004 = 7.1250333528E-01 + progress = 0.059259 +RE_005 = 7.0610063740E-01 + progress = 0.008986 +RE_006 = 6.4350810641E-01 + progress = 0.088645 +RE_007 = 6.0664307578E-01 + progress = 0.057288 +RE_008 = 6.1847473529E-01 - progress =-0.019503 +RE_009 = 6.1874911240E-01 - progress =-0.000444 +RE_010 = 6.0740236505E-01 -+ progress = 0.018338 +RE_011 = 5.7707021837E-01 + progress = 0.049937 +RE_012 = 5.4643028093E-01 + progress = 0.053096 +RE_013 = 4.8516390819E-01 + progress = 0.112121 +RE_014 = 4.5016800586E-01 + progress = 0.072132 +RE_015 = 4.1610992775E-01 + progress = 0.075656 +RE_016 = 3.9572441889E-01 + progress = 0.048991 +RE_017 = 3.1726997555E-01 + progress = 0.198255 +RE_018 = 3.1985613964E-01 - progress =-0.008151 +RE_019 = 2.8166958573E-01 + progress = 0.119387 +RE_020 = 2.7073893581E-01 + progress = 0.038807 +RE_021 = 1.8121494781E-01 + progress = 0.330665 +RE_022 = 1.7665643533E-01 + progress = 0.025155 +RE_023 = 1.2981935653E-01 + progress = 0.265131 +RE_024 = 1.1731498237E-01 + progress = 0.096321 +RE_025 = 1.1314412193E-01 + progress = 0.035553 +RE_026 = 1.0854213402E-01 + progress = 0.040674 +RE_027 = 1.1127844713E-01 - progress =-0.025210 +RE_028 = 1.1249400989E-01 - progress =-0.010924 +RE_029 = 1.1402629616E-01 - progress =-0.013621 +RE_030 = 1.1229113546E-01 -+ progress = 0.015217 +RE_031 = 9.3958301669E-02 + progress = 0.163262 +RE_032 = 8.3718749462E-02 + progress = 0.108980 +RE_033 = 5.7837098797E-02 + progress = 0.309150 +RE_034 = 4.9657966413E-02 + progress = 0.141417 +RE_035 = 4.8299415582E-02 + progress = 0.027358 +RE_036 = 4.7006849416E-02 + progress = 0.026762 +RE_037 = 4.4582234555E-02 + progress = 0.051580 +RE_038 = 4.3408767568E-02 + progress = 0.026321 +RE_039 = 4.0361857077E-02 + progress = 0.070191 +RE_040 = 2.7788312106E-02 + progress = 0.311520 +RE_041 = 2.4061532205E-02 + progress = 0.134113 +RE_042 = 2.1847593240E-02 + progress = 0.092012 +RE_043 = 1.9671570050E-02 + progress = 0.099600 +RE_044 = 1.4826869556E-02 + progress = 0.246279 +RE_045 = 1.5369945943E-02 - progress =-0.036628 +RE_046 = 1.2962483522E-02 + progress = 0.156634 +RE_047 = 1.2688244956E-02 + progress = 0.021156 +RE_048 = 1.1733646405E-02 + progress = 0.075235 +RE_049 = 1.1885658261E-02 - progress =-0.012955 +RE_050 = 1.1819974823E-02 -+ progress = 0.005526 +RE_051 = 1.1656083832E-02 + progress = 0.013866 +RE_052 = 1.1808067385E-02 - progress =-0.013039 +RE_053 = 1.1432314816E-02 + progress = 0.031822 +RE_054 = 1.1585691518E-02 - progress =-0.013416 +RE_055 = 1.0557326149E-02 + progress = 0.088762 +RE_056 = 1.0148110462E-02 + progress = 0.038761 +RE_057 = 1.0073766593E-02 + progress = 0.007326 +RE_058 = 8.3625343706E-03 + progress = 0.169870 +RE_059 = 5.2868307458E-03 + progress = 0.367796 +RE_060 = 3.6560910871E-03 + progress = 0.308453 +RE_061 = 3.2265039303E-03 + progress = 0.117499 +RE_062 = 2.9825319340E-03 + progress = 0.075615 +RE_063 = 2.4989840513E-03 + progress = 0.162127 +RE_064 = 2.4306655181E-03 + progress = 0.027339 +RE_065 = 2.3133394193E-03 + progress = 0.048269 +RE_066 = 2.2247492535E-03 + progress = 0.038295 +RE_067 = 2.2045391125E-03 + progress = 0.009084 +RE_068 = 1.8389874801E-03 + progress = 0.165818 +RE_069 = 1.8030310942E-03 + progress = 0.019552 +RE_070 = 1.4039396618E-03 + progress = 0.221345 +RE_071 = 1.3921164233E-03 + progress = 0.008421 +RE_072 = 1.1743529299E-03 + progress = 0.156426 +RE_073 = 1.1006991976E-03 + progress = 0.062719 +RE_074 = 1.0895432735E-03 + progress = 0.010135 +RE_075 = 9.7473901308E-04 + progress = 0.105369 +RE_076 = 8.4020449648E-04 + progress = 0.138021 +RE_077 = 8.3547756190E-04 + progress = 0.005626 +RE_078 = 8.0091237379E-04 + progress = 0.041372 +RE_079 = 6.4936118510E-04 + progress = 0.189223 +RE_080 = 6.1964899420E-04 + progress = 0.045756 +RE_081 = 5.3353348703E-04 + progress = 0.138975 +RE_082 = 4.6904024493E-04 + progress = 0.120879 +RE_083 = 4.2735630398E-04 + progress = 0.088871 +RE_084 = 3.9428357994E-04 + progress = 0.077389 +RE_085 = 3.5677396359E-04 + progress = 0.095134 +RE_086 = 2.9661684073E-04 + progress = 0.168614 +RE_087 = 2.8663328335E-04 + progress = 0.033658 +RE_088 = 2.5682049707E-04 + progress = 0.104010 +RE_089 = 2.4512314105E-04 + progress = 0.045547 +RE_090 = 2.4058388217E-04 + progress = 0.018518 +RE_091 = 2.0828354730E-04 + progress = 0.134258 +RE_092 = 1.7954629396E-04 + progress = 0.137972 +RE_093 = 1.5527046419E-04 + progress = 0.135207 +RE_094 = 1.3667399139E-04 + progress = 0.119768 +RE_095 = 1.1575598291E-04 + progress = 0.153050 +RE_096 = 1.0693865600E-04 + progress = 0.076172 +RE_097 = 9.0371085824E-05 + progress = 0.154926 +RE_098 = 8.3108276986E-05 + progress = 0.080367 +RE_099 = 7.8851333654E-05 + progress = 0.051222 +RE_100 = 7.1408593497E-05 + progress = 0.094390 +RE_101 = 6.3919810859E-05 + progress = 0.104872 +RE_102 = 5.7623834415E-05 + progress = 0.098498 +RE_103 = 5.3800675192E-05 + progress = 0.066347 +RE_104 = 5.1726816487E-05 + progress = 0.038547 +RE_105 = 4.8679612558E-05 + progress = 0.058910 +RE_106 = 4.6635836319E-05 + progress = 0.041984 +RE_107 = 4.2004243829E-05 + progress = 0.099314 +RE_108 = 3.9085289417E-05 + progress = 0.069492 +RE_109 = 3.6070574355E-05 + progress = 0.077132 +RE_110 = 3.3629912432E-05 + progress = 0.067664 +RE_111 = 2.8732194606E-05 + progress = 0.145636 +RE_112 = 2.4919942218E-05 + progress = 0.132682 +RE_113 = 2.3044564260E-05 + progress = 0.075256 +RE_114 = 2.3135758961E-05 - progress =-0.003957 +RE_115 = 2.3138936040E-05 - progress =-0.000137 +RE_116 = 2.2153225758E-05 + progress = 0.042600 +RE_117 = 2.1353694889E-05 + progress = 0.036091 +RE_118 = 1.7373521458E-05 + progress = 0.186393 +RE_119 = 1.5302291374E-05 + progress = 0.119218 +RE_120 = 1.3599965566E-05 + progress = 0.111246 +RE_121 = 1.2795488736E-05 + progress = 0.059153 +RE_122 = 1.2272760720E-05 + progress = 0.040853 +RE_123 = 1.1934362944E-05 + progress = 0.027573 +RE_124 = 1.1961596253E-05 - progress =-0.002282 +RE_125 = 1.1990218364E-05 - progress =-0.002393 +RE_126 = 1.2040416990E-05 - progress =-0.004187 +RE_127 = 1.2131401882E-05 - progress =-0.007557 +RE_128 = 1.1967504573E-05 -+ progress = 0.013510 +RE_129 = 1.1956274420E-05 -+ progress = 0.000938 +RE_130 = 1.1496690943E-05 + progress = 0.038439 +RE_131 = 1.1447119018E-05 + progress = 0.004312 +RE_132 = 1.1027908980E-05 + progress = 0.036621 +RE_133 = 8.4296666357E-06 + progress = 0.235606 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 133 +Total number of matrix-vector products: 133 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5125 +--Everything below is processor times-- +Total time: 0.5078 + Initialization time: 0.1191 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1117 + make particle: 0.0002 + Internal fields: 0.3882 + one solution: 0.3882 + matvec products: 0.3680 + incident beam: 0.0017 + init solver: 0.0032 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/103.125_65.625/CrossSec-Y b/examples/EELS-sphere/scan/103.125_65.625/CrossSec-Y new file mode 100644 index 00000000..9b2e1292 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_65.625/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.249146765e-25 +Qext = 1.260506769e-29 +Cabs = 2.000403332e-25 +Qabs = 1.121101558e-29 +Cenh = 2.2491467648E-25 +Crad = 2.4874343246E-26 + +EELS and Cathodoluminescence + +Peels = 4.4988353630E-04 +Pcl = 4.9754678876E-05 diff --git a/examples/EELS-sphere/scan/103.125_65.625/log b/examples/EELS-sphere/scan/103.125_65.625/log new file mode 100644 index 00000000..367b698b --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_65.625/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/103.125_65.625 -beam electron 100 103.125 65.625 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (103.125,65.625,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9638843318E-01 + progress = 0.203612 +RE_002 = 7.4725735914E-01 + progress = 0.061692 +RE_003 = 7.3942684736E-01 + progress = 0.010479 +RE_004 = 7.0063661616E-01 + progress = 0.052460 +RE_005 = 7.0473003252E-01 - progress =-0.005842 +RE_006 = 6.4870020483E-01 + progress = 0.079505 +RE_007 = 6.1892249798E-01 + progress = 0.045904 +RE_008 = 6.1789887902E-01 + progress = 0.001654 +RE_009 = 6.1367877798E-01 + progress = 0.006830 +RE_010 = 6.1996931524E-01 - progress =-0.010251 +RE_011 = 5.9240022415E-01 + progress = 0.044468 +RE_012 = 5.8797726464E-01 + progress = 0.007466 +RE_013 = 5.6011374864E-01 + progress = 0.047389 +RE_014 = 5.3680369196E-01 + progress = 0.041617 +RE_015 = 4.8225843656E-01 + progress = 0.101611 +RE_016 = 4.4323170037E-01 + progress = 0.080925 +RE_017 = 2.9715317296E-01 + progress = 0.329576 +RE_018 = 3.0432265875E-01 - progress =-0.024127 +RE_019 = 2.7047676971E-01 + progress = 0.111217 +RE_020 = 2.5700244317E-01 + progress = 0.049817 +RE_021 = 1.8310675768E-01 + progress = 0.287529 +RE_022 = 1.7088758034E-01 + progress = 0.066733 +RE_023 = 1.1909132887E-01 + progress = 0.303101 +RE_024 = 1.1439944599E-01 + progress = 0.039397 +RE_025 = 1.1542031586E-01 - progress =-0.008924 +RE_026 = 1.0631914200E-01 + progress = 0.078852 +RE_027 = 9.3061171274E-02 + progress = 0.124700 +RE_028 = 8.5449510566E-02 + progress = 0.081792 +RE_029 = 8.7141205219E-02 - progress =-0.019798 +RE_030 = 8.8756085665E-02 - progress =-0.018532 +RE_031 = 8.2935238646E-02 + progress = 0.065583 +RE_032 = 7.1310229908E-02 + progress = 0.140170 +RE_033 = 6.4513033153E-02 + progress = 0.095319 +RE_034 = 6.0032749102E-02 + progress = 0.069448 +RE_035 = 5.6457729621E-02 + progress = 0.059551 +RE_036 = 3.6274972877E-02 + progress = 0.357484 +RE_037 = 3.4197471712E-02 + progress = 0.057271 +RE_038 = 3.2745460717E-02 + progress = 0.042460 +RE_039 = 2.9122702674E-02 + progress = 0.110634 +RE_040 = 2.7650879312E-02 + progress = 0.050539 +RE_041 = 2.1620054023E-02 + progress = 0.218106 +RE_042 = 2.0920459217E-02 + progress = 0.032359 +RE_043 = 1.8387257219E-02 + progress = 0.121087 +RE_044 = 1.5001400982E-02 + progress = 0.184141 +RE_045 = 1.4549299094E-02 + progress = 0.030137 +RE_046 = 1.4114091419E-02 + progress = 0.029913 +RE_047 = 1.3844620527E-02 + progress = 0.019092 +RE_048 = 1.2627038149E-02 + progress = 0.087946 +RE_049 = 1.2199221523E-02 + progress = 0.033881 +RE_050 = 1.2035637851E-02 + progress = 0.013409 +RE_051 = 1.2035422228E-02 + progress = 0.000018 +RE_052 = 1.2169788054E-02 - progress =-0.011164 +RE_053 = 1.2338626545E-02 - progress =-0.013874 +RE_054 = 1.1738322224E-02 + progress = 0.048652 +RE_055 = 1.1019664962E-02 + progress = 0.061223 +RE_056 = 1.0625995102E-02 + progress = 0.035724 +RE_057 = 8.7273192833E-03 + progress = 0.178682 +RE_058 = 8.5227429432E-03 + progress = 0.023441 +RE_059 = 7.6467067922E-03 + progress = 0.102788 +RE_060 = 7.2298982651E-03 + progress = 0.054508 +RE_061 = 5.4085084402E-03 + progress = 0.251925 +RE_062 = 2.9281676367E-03 + progress = 0.458600 +RE_063 = 2.7999483091E-03 + progress = 0.043788 +RE_064 = 2.8546918794E-03 - progress =-0.019552 +RE_065 = 2.7582772243E-03 + progress = 0.033774 +RE_066 = 2.5980268005E-03 + progress = 0.058098 +RE_067 = 2.4361184113E-03 + progress = 0.062320 +RE_068 = 1.8386930110E-03 + progress = 0.245237 +RE_069 = 1.5368080731E-03 + progress = 0.164185 +RE_070 = 1.5337296609E-03 + progress = 0.002003 +RE_071 = 1.5618468720E-03 - progress =-0.018333 +RE_072 = 1.5018109178E-03 + progress = 0.038439 +RE_073 = 1.4843438535E-03 + progress = 0.011631 +RE_074 = 1.0310109712E-03 + progress = 0.305410 +RE_075 = 9.9861790978E-04 + progress = 0.031419 +RE_076 = 1.0325342906E-03 - progress =-0.033963 +RE_077 = 1.0422615071E-03 - progress =-0.009421 +RE_078 = 1.0053311314E-03 -+ progress = 0.035433 +RE_079 = 9.6690087685E-04 + progress = 0.038226 +RE_080 = 9.3983722786E-04 + progress = 0.027990 +RE_081 = 6.1538497915E-04 + progress = 0.345222 +RE_082 = 5.3140570314E-04 + progress = 0.136466 +RE_083 = 4.9243256196E-04 + progress = 0.073340 +RE_084 = 3.3791418473E-04 + progress = 0.313786 +RE_085 = 3.0948081834E-04 + progress = 0.084144 +RE_086 = 2.6382604354E-04 + progress = 0.147521 +RE_087 = 2.5303857163E-04 + progress = 0.040889 +RE_088 = 2.4535286968E-04 + progress = 0.030374 +RE_089 = 2.0924837191E-04 + progress = 0.147153 +RE_090 = 2.0434781682E-04 + progress = 0.023420 +RE_091 = 1.6896684422E-04 + progress = 0.173141 +RE_092 = 1.4807339185E-04 + progress = 0.123654 +RE_093 = 1.3390035991E-04 + progress = 0.095716 +RE_094 = 1.3263891190E-04 + progress = 0.009421 +RE_095 = 1.0646692765E-04 + progress = 0.197318 +RE_096 = 9.8756306732E-05 + progress = 0.072423 +RE_097 = 9.0699483800E-05 + progress = 0.081583 +RE_098 = 8.5424958999E-05 + progress = 0.058154 +RE_099 = 8.4597714911E-05 + progress = 0.009684 +RE_100 = 8.3949780008E-05 + progress = 0.007659 +RE_101 = 7.4530766448E-05 + progress = 0.112198 +RE_102 = 6.9701382233E-05 + progress = 0.064797 +RE_103 = 5.6059978755E-05 + progress = 0.195712 +RE_104 = 4.5810977413E-05 + progress = 0.182822 +RE_105 = 4.1245375923E-05 + progress = 0.099662 +RE_106 = 3.4244092700E-05 + progress = 0.169747 +RE_107 = 2.9673587045E-05 + progress = 0.133468 +RE_108 = 2.7029692000E-05 + progress = 0.089099 +RE_109 = 2.3921237925E-05 + progress = 0.115001 +RE_110 = 2.2287432927E-05 + progress = 0.068299 +RE_111 = 2.0278731007E-05 + progress = 0.090127 +RE_112 = 1.9011443564E-05 + progress = 0.062493 +RE_113 = 1.7868923230E-05 + progress = 0.060096 +RE_114 = 1.7467226833E-05 + progress = 0.022480 +RE_115 = 1.7142452326E-05 + progress = 0.018593 +RE_116 = 1.6889490673E-05 + progress = 0.014756 +RE_117 = 1.6934967601E-05 - progress =-0.002693 +RE_118 = 1.5812810248E-05 + progress = 0.066263 +RE_119 = 1.5392020151E-05 + progress = 0.026611 +RE_120 = 1.3827005098E-05 + progress = 0.101677 +RE_121 = 1.3255194512E-05 + progress = 0.041355 +RE_122 = 1.3202152435E-05 + progress = 0.004002 +RE_123 = 1.2642642142E-05 + progress = 0.042380 +RE_124 = 1.0945486624E-05 + progress = 0.134241 +RE_125 = 1.0893560572E-05 + progress = 0.004744 +RE_126 = 8.3209265905E-06 + progress = 0.236161 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5310 +--Everything below is processor times-- +Total time: 0.5239 + Initialization time: 0.1330 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1259 + make particle: 0.0002 + Internal fields: 0.3901 + one solution: 0.3901 + matvec products: 0.3699 + incident beam: 0.0017 + init solver: 0.0036 + one iteration: 0.0034 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/103.125_75.0/CrossSec-Y b/examples/EELS-sphere/scan/103.125_75.0/CrossSec-Y new file mode 100644 index 00000000..37f83636 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_75.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.519920265e-25 +Qext = 8.518207053e-30 +Cabs = 1.346339114e-25 +Qabs = 7.545392741e-30 +Cenh = 1.5199202655E-25 +Crad = 1.7358115122E-26 + +EELS and Cathodoluminescence + +Peels = 3.0402066892E-04 +Pcl = 3.4720411922E-05 diff --git a/examples/EELS-sphere/scan/103.125_75.0/log b/examples/EELS-sphere/scan/103.125_75.0/log new file mode 100644 index 00000000..e26ea698 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_75.0/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/103.125_75.0 -beam electron 100 103.125 75.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (103.125,75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9396920992E-01 + progress = 0.206031 +RE_002 = 7.5317334472E-01 + progress = 0.051382 +RE_003 = 7.2077322538E-01 + progress = 0.043018 +RE_004 = 6.8812746363E-01 + progress = 0.045293 +RE_005 = 7.0050902887E-01 - progress =-0.017993 +RE_006 = 6.4912930122E-01 + progress = 0.073346 +RE_007 = 6.2572109147E-01 + progress = 0.036061 +RE_008 = 6.1255213340E-01 + progress = 0.021046 +RE_009 = 5.9797775856E-01 + progress = 0.023793 +RE_010 = 5.9940122216E-01 - progress =-0.002380 +RE_011 = 5.7912360966E-01 + progress = 0.033830 +RE_012 = 5.7589672052E-01 + progress = 0.005572 +RE_013 = 5.6464829028E-01 + progress = 0.019532 +RE_014 = 5.5311964302E-01 + progress = 0.020417 +RE_015 = 4.5117979298E-01 + progress = 0.184300 +RE_016 = 4.3259408056E-01 + progress = 0.041194 +RE_017 = 3.8169767836E-01 + progress = 0.117654 +RE_018 = 3.5636865260E-01 + progress = 0.066359 +RE_019 = 3.0630013225E-01 + progress = 0.140496 +RE_020 = 3.0777887363E-01 - progress =-0.004828 +RE_021 = 2.0929703231E-01 + progress = 0.319976 +RE_022 = 1.9043760432E-01 + progress = 0.090108 +RE_023 = 1.2691068660E-01 + progress = 0.333584 +RE_024 = 1.2831602241E-01 - progress =-0.011073 +RE_025 = 1.3053634775E-01 - progress =-0.017304 +RE_026 = 1.1334114973E-01 + progress = 0.131727 +RE_027 = 9.5942183265E-02 + progress = 0.153510 +RE_028 = 7.1190563005E-02 + progress = 0.257985 +RE_029 = 6.9053309929E-02 + progress = 0.030022 +RE_030 = 6.9207575966E-02 - progress =-0.002234 +RE_031 = 7.0749980442E-02 - progress =-0.022287 +RE_032 = 6.6406389278E-02 + progress = 0.061394 +RE_033 = 6.1820433596E-02 + progress = 0.069059 +RE_034 = 6.0726587500E-02 + progress = 0.017694 +RE_035 = 5.9097512429E-02 + progress = 0.026826 +RE_036 = 4.3469398563E-02 + progress = 0.264446 +RE_037 = 4.1729885971E-02 + progress = 0.040017 +RE_038 = 4.1451793378E-02 + progress = 0.006664 +RE_039 = 3.2743786598E-02 + progress = 0.210076 +RE_040 = 2.9184579311E-02 + progress = 0.108699 +RE_041 = 2.3127730384E-02 + progress = 0.207536 +RE_042 = 2.2889694980E-02 + progress = 0.010292 +RE_043 = 1.9419854536E-02 + progress = 0.151590 +RE_044 = 1.8034257680E-02 + progress = 0.071349 +RE_045 = 1.7898767143E-02 + progress = 0.007513 +RE_046 = 1.7863127436E-02 + progress = 0.001991 +RE_047 = 1.8193037498E-02 - progress =-0.018469 +RE_048 = 1.7417362797E-02 + progress = 0.042636 +RE_049 = 1.7681558077E-02 - progress =-0.015169 +RE_050 = 1.7566939343E-02 -+ progress = 0.006482 +RE_051 = 1.7490067457E-02 -+ progress = 0.004376 +RE_052 = 1.7397192167E-02 + progress = 0.005310 +RE_053 = 1.7022030997E-02 + progress = 0.021564 +RE_054 = 1.3684674071E-02 + progress = 0.196061 +RE_055 = 1.2633393275E-02 + progress = 0.076822 +RE_056 = 1.0879471129E-02 + progress = 0.138832 +RE_057 = 9.5325626981E-03 + progress = 0.123803 +RE_058 = 7.7764509862E-03 + progress = 0.184222 +RE_059 = 6.4566555373E-03 + progress = 0.169717 +RE_060 = 5.3007698514E-03 + progress = 0.179022 +RE_061 = 4.5616638136E-03 + progress = 0.139434 +RE_062 = 3.5838951563E-03 + progress = 0.214345 +RE_063 = 3.5007414134E-03 + progress = 0.023202 +RE_064 = 3.4824918439E-03 + progress = 0.005213 +RE_065 = 3.4124385318E-03 + progress = 0.020116 +RE_066 = 3.3484007018E-03 + progress = 0.018766 +RE_067 = 3.2454273522E-03 + progress = 0.030753 +RE_068 = 2.2988401970E-03 + progress = 0.291668 +RE_069 = 1.6417970469E-03 + progress = 0.285815 +RE_070 = 1.6556680838E-03 - progress =-0.008449 +RE_071 = 1.1865219954E-03 + progress = 0.283358 +RE_072 = 1.2050996304E-03 - progress =-0.015657 +RE_073 = 8.2867149069E-04 + progress = 0.312363 +RE_074 = 8.1768145367E-04 + progress = 0.013262 +RE_075 = 7.1388423326E-04 + progress = 0.126941 +RE_076 = 6.9790234998E-04 + progress = 0.022387 +RE_077 = 6.8942986861E-04 + progress = 0.012140 +RE_078 = 6.9796592495E-04 - progress =-0.012381 +RE_079 = 7.0096468009E-04 - progress =-0.004296 +RE_080 = 6.9482345436E-04 -+ progress = 0.008761 +RE_081 = 6.8439833979E-04 + progress = 0.015004 +RE_082 = 6.7657357534E-04 + progress = 0.011433 +RE_083 = 6.8253091741E-04 - progress =-0.008805 +RE_084 = 4.6240492445E-04 + progress = 0.322514 +RE_085 = 4.4186643386E-04 + progress = 0.044417 +RE_086 = 3.6587355167E-04 + progress = 0.171982 +RE_087 = 2.3073786015E-04 + progress = 0.369351 +RE_088 = 1.9395085319E-04 + progress = 0.159432 +RE_089 = 1.7104917560E-04 + progress = 0.118080 +RE_090 = 1.4836020547E-04 + progress = 0.132646 +RE_091 = 1.4553368791E-04 + progress = 0.019052 +RE_092 = 1.2634546340E-04 + progress = 0.131847 +RE_093 = 1.1208054024E-04 + progress = 0.112904 +RE_094 = 1.0129086102E-04 + progress = 0.096267 +RE_095 = 9.8217357624E-05 + progress = 0.030343 +RE_096 = 9.3144035614E-05 + progress = 0.051654 +RE_097 = 8.7959121672E-05 + progress = 0.055666 +RE_098 = 8.6184352761E-05 + progress = 0.020177 +RE_099 = 7.3731269320E-05 + progress = 0.144494 +RE_100 = 6.5366590191E-05 + progress = 0.113448 +RE_101 = 6.3461918444E-05 + progress = 0.029138 +RE_102 = 5.3410021646E-05 + progress = 0.158393 +RE_103 = 4.8556896424E-05 + progress = 0.090865 +RE_104 = 4.1942409696E-05 + progress = 0.136221 +RE_105 = 4.0167129241E-05 + progress = 0.042327 +RE_106 = 3.9194356149E-05 + progress = 0.024218 +RE_107 = 3.6445752553E-05 + progress = 0.070128 +RE_108 = 3.6611427788E-05 - progress =-0.004546 +RE_109 = 3.3403937542E-05 + progress = 0.087609 +RE_110 = 3.3429946798E-05 - progress =-0.000779 +RE_111 = 2.6751562108E-05 + progress = 0.199773 +RE_112 = 2.3080985954E-05 + progress = 0.137210 +RE_113 = 1.9875015228E-05 + progress = 0.138901 +RE_114 = 1.8130356360E-05 + progress = 0.087782 +RE_115 = 1.6433395930E-05 + progress = 0.093598 +RE_116 = 1.5301451465E-05 + progress = 0.068881 +RE_117 = 1.4477092410E-05 + progress = 0.053875 +RE_118 = 1.3823112468E-05 + progress = 0.045173 +RE_119 = 1.3673670190E-05 + progress = 0.010811 +RE_120 = 1.3067361074E-05 + progress = 0.044341 +RE_121 = 1.3118859288E-05 - progress =-0.003941 +RE_122 = 1.2542748509E-05 + progress = 0.043915 +RE_123 = 1.1112319175E-05 + progress = 0.114044 +RE_124 = 8.8936860411E-06 + progress = 0.199655 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5123 +--Everything below is processor times-- +Total time: 0.5045 + Initialization time: 0.1312 + init interaction: 0.0000 + init Dmatrix: 0.0041 + FFT setup: 0.1264 + make particle: 0.0002 + Internal fields: 0.3725 + one solution: 0.3725 + matvec products: 0.3528 + incident beam: 0.0017 + init solver: 0.0027 + one iteration: 0.0021 + matvec products: 0.0020 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/103.125_84.375/CrossSec-Y b/examples/EELS-sphere/scan/103.125_84.375/CrossSec-Y new file mode 100644 index 00000000..e61c0273 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_84.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.011366298e-25 +Qext = 5.668078604e-30 +Cabs = 8.926214213e-26 +Qabs = 5.002587477e-30 +Cenh = 1.0113662985E-25 +Crad = 1.1874487717E-26 + +EELS and Cathodoluminescence + +Peels = 2.0229762414E-04 +Pcl = 2.3751836072E-05 diff --git a/examples/EELS-sphere/scan/103.125_84.375/log b/examples/EELS-sphere/scan/103.125_84.375/log new file mode 100644 index 00000000..64ca8587 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_84.375/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/103.125_84.375 -beam electron 100 103.125 84.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (103.125,84.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9385624680E-01 + progress = 0.206144 +RE_002 = 7.5937944368E-01 + progress = 0.043430 +RE_003 = 7.0795647908E-01 + progress = 0.067717 +RE_004 = 6.8020963433E-01 + progress = 0.039193 +RE_005 = 6.9734643686E-01 - progress =-0.025193 +RE_006 = 6.5057694642E-01 + progress = 0.067068 +RE_007 = 6.3233328025E-01 + progress = 0.028042 +RE_008 = 6.1026513099E-01 + progress = 0.034900 +RE_009 = 5.9760566294E-01 + progress = 0.020744 +RE_010 = 5.9857852697E-01 - progress =-0.001628 +RE_011 = 5.7715329260E-01 + progress = 0.035794 +RE_012 = 5.6969236918E-01 + progress = 0.012927 +RE_013 = 5.5374238765E-01 + progress = 0.027998 +RE_014 = 5.4007672555E-01 + progress = 0.024679 +RE_015 = 4.4627091561E-01 + progress = 0.173690 +RE_016 = 4.3237446698E-01 + progress = 0.031139 +RE_017 = 3.8358481226E-01 + progress = 0.112841 +RE_018 = 3.3811835352E-01 + progress = 0.118530 +RE_019 = 3.1270874646E-01 + progress = 0.075150 +RE_020 = 3.0598381976E-01 + progress = 0.021505 +RE_021 = 2.1476707883E-01 + progress = 0.298110 +RE_022 = 1.8757930387E-01 + progress = 0.126592 +RE_023 = 1.2936027246E-01 + progress = 0.310370 +RE_024 = 1.3163176125E-01 - progress =-0.017559 +RE_025 = 1.3078372602E-01 -+ progress = 0.006442 +RE_026 = 1.1339694376E-01 + progress = 0.132943 +RE_027 = 9.8155714442E-02 + progress = 0.134406 +RE_028 = 7.0365309954E-02 + progress = 0.283126 +RE_029 = 6.7972685201E-02 + progress = 0.034003 +RE_030 = 6.2819258021E-02 + progress = 0.075816 +RE_031 = 6.3473802640E-02 - progress =-0.010419 +RE_032 = 5.8517638435E-02 + progress = 0.078082 +RE_033 = 5.5211919092E-02 + progress = 0.056491 +RE_034 = 5.3818908419E-02 + progress = 0.025230 +RE_035 = 5.3400740882E-02 + progress = 0.007770 +RE_036 = 4.7580451359E-02 + progress = 0.108993 +RE_037 = 4.7156643646E-02 + progress = 0.008907 +RE_038 = 4.5999418787E-02 + progress = 0.024540 +RE_039 = 3.4238354272E-02 + progress = 0.255679 +RE_040 = 3.0329436480E-02 + progress = 0.114168 +RE_041 = 2.2872252898E-02 + progress = 0.245873 +RE_042 = 2.2140387207E-02 + progress = 0.031998 +RE_043 = 1.8918227684E-02 + progress = 0.145533 +RE_044 = 1.5310653863E-02 + progress = 0.190693 +RE_045 = 1.4769160268E-02 + progress = 0.035367 +RE_046 = 1.3166292767E-02 + progress = 0.108528 +RE_047 = 1.3717364248E-02 - progress =-0.041855 +RE_048 = 1.3328693747E-02 -+ progress = 0.028334 +RE_049 = 1.3593426755E-02 - progress =-0.019862 +RE_050 = 1.2634800401E-02 + progress = 0.070521 +RE_051 = 1.2096871268E-02 + progress = 0.042575 +RE_052 = 1.1286657478E-02 + progress = 0.066977 +RE_053 = 1.0451735736E-02 + progress = 0.073974 +RE_054 = 8.5553142981E-03 + progress = 0.181446 +RE_055 = 8.0218131070E-03 + progress = 0.062359 +RE_056 = 7.6763243566E-03 + progress = 0.043069 +RE_057 = 7.1325360434E-03 + progress = 0.070840 +RE_058 = 5.8959174506E-03 + progress = 0.173377 +RE_059 = 5.7657611879E-03 + progress = 0.022076 +RE_060 = 4.3828443622E-03 + progress = 0.239850 +RE_061 = 4.0557402170E-03 + progress = 0.074633 +RE_062 = 3.7898239627E-03 + progress = 0.065565 +RE_063 = 3.7746949393E-03 + progress = 0.003992 +RE_064 = 3.8530017225E-03 - progress =-0.020745 +RE_065 = 3.7012996607E-03 + progress = 0.039372 +RE_066 = 3.5536110190E-03 + progress = 0.039902 +RE_067 = 3.4317987674E-03 + progress = 0.034278 +RE_068 = 2.6293262031E-03 + progress = 0.233834 +RE_069 = 1.7336337845E-03 + progress = 0.340655 +RE_070 = 1.7394644511E-03 - progress =-0.003363 +RE_071 = 1.2113265243E-03 + progress = 0.303621 +RE_072 = 1.2008202496E-03 + progress = 0.008673 +RE_073 = 8.3255260991E-04 + progress = 0.306680 +RE_074 = 8.1687877321E-04 + progress = 0.018826 +RE_075 = 7.1653894007E-04 + progress = 0.122833 +RE_076 = 6.8550040902E-04 + progress = 0.043317 +RE_077 = 6.9419368086E-04 - progress =-0.012682 +RE_078 = 7.1187571296E-04 - progress =-0.025471 +RE_079 = 6.9479355542E-04 -+ progress = 0.023996 +RE_080 = 7.0057329241E-04 - progress =-0.008319 +RE_081 = 7.0762115337E-04 - progress =-0.010060 +RE_082 = 7.1035231994E-04 - progress =-0.003860 +RE_083 = 7.1480576572E-04 - progress =-0.006269 +RE_084 = 5.6323830000E-04 + progress = 0.212040 +RE_085 = 5.4666324288E-04 + progress = 0.029428 +RE_086 = 3.9355414628E-04 + progress = 0.280079 +RE_087 = 2.3758613483E-04 + progress = 0.396306 +RE_088 = 1.9285335755E-04 + progress = 0.188280 +RE_089 = 1.7207032667E-04 + progress = 0.107766 +RE_090 = 1.5460705702E-04 + progress = 0.101489 +RE_091 = 1.5323396768E-04 + progress = 0.008881 +RE_092 = 1.3784111250E-04 + progress = 0.100453 +RE_093 = 1.2229010739E-04 + progress = 0.112818 +RE_094 = 1.1278447724E-04 + progress = 0.077730 +RE_095 = 1.0624192340E-04 + progress = 0.058009 +RE_096 = 1.0164126811E-04 + progress = 0.043304 +RE_097 = 9.3784090865E-05 + progress = 0.077303 +RE_098 = 8.9230536309E-05 + progress = 0.048554 +RE_099 = 8.9492864239E-05 - progress =-0.002940 +RE_100 = 7.4580646135E-05 + progress = 0.166630 +RE_101 = 6.5790075775E-05 + progress = 0.117867 +RE_102 = 5.8399369498E-05 + progress = 0.112338 +RE_103 = 5.4408498071E-05 + progress = 0.068338 +RE_104 = 4.9715752678E-05 + progress = 0.086250 +RE_105 = 4.8083269631E-05 + progress = 0.032836 +RE_106 = 4.6720423360E-05 + progress = 0.028343 +RE_107 = 4.2146765623E-05 + progress = 0.097894 +RE_108 = 4.2356711086E-05 - progress =-0.004981 +RE_109 = 3.6634171453E-05 + progress = 0.135103 +RE_110 = 3.6326647011E-05 + progress = 0.008394 +RE_111 = 2.8192987653E-05 + progress = 0.223903 +RE_112 = 2.2772727526E-05 + progress = 0.192256 +RE_113 = 1.9759172357E-05 + progress = 0.132332 +RE_114 = 1.7690666742E-05 + progress = 0.104686 +RE_115 = 1.6488091024E-05 + progress = 0.067978 +RE_116 = 1.5677612344E-05 + progress = 0.049155 +RE_117 = 1.5122793704E-05 + progress = 0.035389 +RE_118 = 1.4739399471E-05 + progress = 0.025352 +RE_119 = 1.4477347425E-05 + progress = 0.017779 +RE_120 = 1.4231168099E-05 + progress = 0.017004 +RE_121 = 1.4263088191E-05 - progress =-0.002243 +RE_122 = 1.4048227348E-05 + progress = 0.015064 +RE_123 = 1.3121457473E-05 + progress = 0.065971 +RE_124 = 1.1884266462E-05 + progress = 0.094288 +RE_125 = 1.1008543889E-05 + progress = 0.073688 +RE_126 = 7.5583675742E-06 + progress = 0.313409 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5405 +--Everything below is processor times-- +Total time: 0.5327 + Initialization time: 0.1310 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1237 + make particle: 0.0002 + Internal fields: 0.4009 + one solution: 0.4009 + matvec products: 0.3798 + incident beam: 0.0019 + init solver: 0.0040 + one iteration: 0.0026 + matvec products: 0.0024 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/103.125_9.375/CrossSec-Y b/examples/EELS-sphere/scan/103.125_9.375/CrossSec-Y new file mode 100644 index 00000000..973d1d1e --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_9.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.196355563e-24 +Qext = 6.704828291e-29 +Cabs = 1.082340216e-24 +Qabs = 6.065843238e-29 +Cenh = 1.1963555632E-24 +Crad = 1.1401534680E-25 + +EELS and Cathodoluminescence + +Peels = 2.3929993360E-03 +Pcl = 2.2805816062E-04 diff --git a/examples/EELS-sphere/scan/103.125_9.375/log b/examples/EELS-sphere/scan/103.125_9.375/log new file mode 100644 index 00000000..94c7ecb0 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_9.375/log @@ -0,0 +1,191 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/103.125_9.375 -beam electron 100 103.125 9.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (103.125,9.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.8098771268E-01 + progress = 0.119012 +RE_002 = 8.9431149462E-01 - progress =-0.015124 +RE_003 = 9.2978427942E-01 - progress =-0.039665 +RE_004 = 9.6277014393E-01 - progress =-0.035477 +RE_005 = 8.5455891975E-01 + progress = 0.112396 +RE_006 = 8.3121774095E-01 + progress = 0.027314 +RE_007 = 7.7454650022E-01 + progress = 0.068179 +RE_008 = 7.6893434377E-01 + progress = 0.007246 +RE_009 = 7.1334475730E-01 + progress = 0.072294 +RE_010 = 6.9256189069E-01 + progress = 0.029134 +RE_011 = 6.3459049601E-01 + progress = 0.083706 +RE_012 = 5.8756942828E-01 + progress = 0.074097 +RE_013 = 5.7309317580E-01 + progress = 0.024638 +RE_014 = 4.8287832912E-01 + progress = 0.157417 +RE_015 = 4.6825103901E-01 + progress = 0.030292 +RE_016 = 4.2536135428E-01 + progress = 0.091595 +RE_017 = 4.1891495998E-01 + progress = 0.015155 +RE_018 = 3.1859556969E-01 + progress = 0.239474 +RE_019 = 3.1717698959E-01 + progress = 0.004453 +RE_020 = 3.1944555011E-01 - progress =-0.007152 +RE_021 = 2.9607888055E-01 + progress = 0.073148 +RE_022 = 2.8732831875E-01 + progress = 0.029555 +RE_023 = 2.5668130910E-01 + progress = 0.106662 +RE_024 = 2.4842195214E-01 + progress = 0.032177 +RE_025 = 2.2605328887E-01 + progress = 0.090043 +RE_026 = 2.1215161827E-01 + progress = 0.061497 +RE_027 = 1.8001590354E-01 + progress = 0.151475 +RE_028 = 1.8157965870E-01 - progress =-0.008687 +RE_029 = 1.8308480089E-01 - progress =-0.008289 +RE_030 = 1.4996284559E-01 + progress = 0.180910 +RE_031 = 1.3507466002E-01 + progress = 0.099279 +RE_032 = 1.0313734998E-01 + progress = 0.236442 +RE_033 = 9.5873578732E-02 + progress = 0.070428 +RE_034 = 7.4035800063E-02 + progress = 0.227777 +RE_035 = 7.5784437797E-02 - progress =-0.023619 +RE_036 = 6.1482355884E-02 + progress = 0.188721 +RE_037 = 6.0032155626E-02 + progress = 0.023587 +RE_038 = 6.0363378043E-02 - progress =-0.005517 +RE_039 = 5.9966923154E-02 + progress = 0.006568 +RE_040 = 6.0795977618E-02 - progress =-0.013825 +RE_041 = 5.9496405625E-02 + progress = 0.021376 +RE_042 = 5.6161965211E-02 + progress = 0.056044 +RE_043 = 5.5330757436E-02 + progress = 0.014800 +RE_044 = 4.5478517785E-02 + progress = 0.178061 +RE_045 = 4.2010689806E-02 + progress = 0.076252 +RE_046 = 3.6354209621E-02 + progress = 0.134644 +RE_047 = 3.2500705829E-02 + progress = 0.105999 +RE_048 = 2.5440590089E-02 + progress = 0.217230 +RE_049 = 2.3167411892E-02 + progress = 0.089352 +RE_050 = 1.9076921249E-02 + progress = 0.176562 +RE_051 = 1.7471197966E-02 + progress = 0.084171 +RE_052 = 1.5619537465E-02 + progress = 0.105984 +RE_053 = 1.2859047518E-02 + progress = 0.176733 +RE_054 = 1.1650608196E-02 + progress = 0.093976 +RE_055 = 1.0205892140E-02 + progress = 0.124003 +RE_056 = 9.1391156402E-03 + progress = 0.104526 +RE_057 = 9.0492529384E-03 + progress = 0.009833 +RE_058 = 8.6535838486E-03 + progress = 0.043724 +RE_059 = 8.6533321853E-03 + progress = 0.000029 +RE_060 = 8.8410109130E-03 - progress =-0.021689 +RE_061 = 8.9512484993E-03 - progress =-0.012469 +RE_062 = 8.8448372256E-03 -+ progress = 0.011888 +RE_063 = 8.9387394853E-03 - progress =-0.010617 +RE_064 = 7.4819960172E-03 + progress = 0.162970 +RE_065 = 6.3493368761E-03 + progress = 0.151385 +RE_066 = 3.6783761541E-03 + progress = 0.420668 +RE_067 = 3.0168691862E-03 + progress = 0.179837 +RE_068 = 1.9118204287E-03 + progress = 0.366290 +RE_069 = 1.7086833207E-03 + progress = 0.106253 +RE_070 = 1.4807894477E-03 + progress = 0.133374 +RE_071 = 1.4153178052E-03 + progress = 0.044214 +RE_072 = 1.1781837746E-03 + progress = 0.167548 +RE_073 = 1.1802125113E-03 - progress =-0.001722 +RE_074 = 1.0797560228E-03 + progress = 0.085117 +RE_075 = 1.0582925629E-03 + progress = 0.019878 +RE_076 = 9.2338201291E-04 + progress = 0.127479 +RE_077 = 8.7525050137E-04 + progress = 0.052125 +RE_078 = 7.6953056054E-04 + progress = 0.120788 +RE_079 = 7.7004238529E-04 - progress =-0.000665 +RE_080 = 6.8333671223E-04 + progress = 0.112599 +RE_081 = 6.7978110175E-04 + progress = 0.005203 +RE_082 = 5.5042664084E-04 + progress = 0.190288 +RE_083 = 5.6520275741E-04 - progress =-0.026845 +RE_084 = 5.3385487597E-04 + progress = 0.055463 +RE_085 = 4.9810803333E-04 + progress = 0.066960 +RE_086 = 4.8410121708E-04 + progress = 0.028120 +RE_087 = 4.5825489876E-04 + progress = 0.053390 +RE_088 = 4.5362997464E-04 + progress = 0.010092 +RE_089 = 3.4061725893E-04 + progress = 0.249130 +RE_090 = 3.3815915795E-04 + progress = 0.007217 +RE_091 = 2.0251272190E-04 + progress = 0.401132 +RE_092 = 1.7974158236E-04 + progress = 0.112443 +RE_093 = 1.5265813516E-04 + progress = 0.150680 +RE_094 = 1.4073812507E-04 + progress = 0.078083 +RE_095 = 1.2225164127E-04 + progress = 0.131354 +RE_096 = 1.1509813883E-04 + progress = 0.058515 +RE_097 = 1.0998155591E-04 + progress = 0.044454 +RE_098 = 1.0459429269E-04 + progress = 0.048983 +RE_099 = 1.0165863996E-04 + progress = 0.028067 +RE_100 = 9.4615664642E-05 + progress = 0.069281 +RE_101 = 9.3448456235E-05 + progress = 0.012336 +RE_102 = 8.6848332876E-05 + progress = 0.070628 +RE_103 = 8.7890020562E-05 - progress =-0.011994 +RE_104 = 6.8150232614E-05 + progress = 0.224596 +RE_105 = 6.1537642447E-05 + progress = 0.097030 +RE_106 = 5.2659127512E-05 + progress = 0.144278 +RE_107 = 5.3423842005E-05 - progress =-0.014522 +RE_108 = 4.6704027526E-05 + progress = 0.125783 +RE_109 = 4.2809092624E-05 + progress = 0.083396 +RE_110 = 3.8477733042E-05 + progress = 0.101178 +RE_111 = 3.3780041299E-05 + progress = 0.122089 +RE_112 = 3.2050021076E-05 + progress = 0.051214 +RE_113 = 2.9013638730E-05 + progress = 0.094739 +RE_114 = 2.3354279791E-05 + progress = 0.195059 +RE_115 = 1.9956557460E-05 + progress = 0.145486 +RE_116 = 1.7237799551E-05 + progress = 0.136234 +RE_117 = 1.6319789488E-05 + progress = 0.053256 +RE_118 = 1.5299696561E-05 + progress = 0.062507 +RE_119 = 1.5159312124E-05 + progress = 0.009176 +RE_120 = 1.5075467818E-05 + progress = 0.005531 +RE_121 = 1.5017818266E-05 + progress = 0.003824 +RE_122 = 1.4961363040E-05 + progress = 0.003759 +RE_123 = 1.4713096222E-05 + progress = 0.016594 +RE_124 = 1.4698401188E-05 + progress = 0.000999 +RE_125 = 1.3826098033E-05 + progress = 0.059347 +RE_126 = 1.2584179190E-05 + progress = 0.089824 +RE_127 = 1.0222101634E-05 + progress = 0.187702 +RE_128 = 9.5902307735E-06 + progress = 0.061814 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 128 +Total number of matrix-vector products: 128 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5354 +--Everything below is processor times-- +Total time: 0.5260 + Initialization time: 0.1222 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1148 + make particle: 0.0002 + Internal fields: 0.4030 + one solution: 0.4030 + matvec products: 0.3821 + incident beam: 0.0017 + init solver: 0.0038 + one iteration: 0.0029 + matvec products: 0.0027 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/103.125_93.75/CrossSec-Y b/examples/EELS-sphere/scan/103.125_93.75/CrossSec-Y new file mode 100644 index 00000000..ca90ba07 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_93.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.642364963e-26 +Qext = 3.722632125e-30 +Cabs = 5.844240422e-26 +Qabs = 3.275332997e-30 +Cenh = 6.6423649630E-26 +Crad = 7.9812454137E-27 + +EELS and Cathodoluminescence + +Peels = 1.3286330113E-04 +Pcl = 1.5964413559E-05 diff --git a/examples/EELS-sphere/scan/103.125_93.75/log b/examples/EELS-sphere/scan/103.125_93.75/log new file mode 100644 index 00000000..fcb77785 --- /dev/null +++ b/examples/EELS-sphere/scan/103.125_93.75/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/103.125_93.75 -beam electron 100 103.125 93.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (103.125,93.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9586554393E-01 + progress = 0.204134 +RE_002 = 7.6457350074E-01 + progress = 0.039318 +RE_003 = 7.0112230035E-01 + progress = 0.082989 +RE_004 = 6.7693669798E-01 + progress = 0.034496 +RE_005 = 6.9616571666E-01 - progress =-0.028406 +RE_006 = 6.5236717840E-01 + progress = 0.062914 +RE_007 = 6.3732736987E-01 + progress = 0.023054 +RE_008 = 6.0958444812E-01 + progress = 0.043530 +RE_009 = 5.9933514705E-01 + progress = 0.016814 +RE_010 = 6.0208936658E-01 - progress =-0.004595 +RE_011 = 5.7668231501E-01 + progress = 0.042198 +RE_012 = 5.6429151422E-01 + progress = 0.021486 +RE_013 = 5.3876193850E-01 + progress = 0.045242 +RE_014 = 5.1914298447E-01 + progress = 0.036415 +RE_015 = 4.4450604645E-01 + progress = 0.143770 +RE_016 = 4.1913262625E-01 + progress = 0.057082 +RE_017 = 3.3857687563E-01 + progress = 0.192196 +RE_018 = 3.1514206781E-01 + progress = 0.069216 +RE_019 = 3.0691216229E-01 + progress = 0.026115 +RE_020 = 2.9451445146E-01 + progress = 0.040395 +RE_021 = 2.1359912934E-01 + progress = 0.274741 +RE_022 = 1.8643754890E-01 + progress = 0.127161 +RE_023 = 1.2597790329E-01 + progress = 0.324289 +RE_024 = 1.3052726758E-01 - progress =-0.036112 +RE_025 = 1.2699176130E-01 -+ progress = 0.027086 +RE_026 = 1.0971685084E-01 + progress = 0.136032 +RE_027 = 9.7570598162E-02 + progress = 0.110705 +RE_028 = 6.9403361738E-02 + progress = 0.288686 +RE_029 = 6.7233390173E-02 + progress = 0.031266 +RE_030 = 5.9638867803E-02 + progress = 0.112958 +RE_031 = 6.0790073947E-02 - progress =-0.019303 +RE_032 = 5.5329162624E-02 + progress = 0.089832 +RE_033 = 5.2447084658E-02 + progress = 0.052090 +RE_034 = 5.0279020259E-02 + progress = 0.041338 +RE_035 = 4.9553941369E-02 + progress = 0.014421 +RE_036 = 4.8468652531E-02 + progress = 0.021901 +RE_037 = 4.9164186474E-02 - progress =-0.014350 +RE_038 = 4.6601341346E-02 + progress = 0.052128 +RE_039 = 3.4086920784E-02 + progress = 0.268542 +RE_040 = 3.0270807235E-02 + progress = 0.111952 +RE_041 = 2.2954653415E-02 + progress = 0.241690 +RE_042 = 2.1996983570E-02 + progress = 0.041720 +RE_043 = 1.9592249849E-02 + progress = 0.109321 +RE_044 = 1.4908888483E-02 + progress = 0.239042 +RE_045 = 1.4213054836E-02 + progress = 0.046672 +RE_046 = 1.2376713638E-02 + progress = 0.129201 +RE_047 = 1.2898804497E-02 - progress =-0.042183 +RE_048 = 1.2315390937E-02 + progress = 0.045230 +RE_049 = 1.1827846941E-02 + progress = 0.039588 +RE_050 = 1.0622930423E-02 + progress = 0.101871 +RE_051 = 9.7199917165E-03 + progress = 0.084999 +RE_052 = 8.8884539961E-03 + progress = 0.085549 +RE_053 = 9.0271910547E-03 - progress =-0.015609 +RE_054 = 8.5223177665E-03 + progress = 0.055928 +RE_055 = 8.6864274509E-03 - progress =-0.019256 +RE_056 = 8.0526410351E-03 + progress = 0.072963 +RE_057 = 8.0429474618E-03 + progress = 0.001204 +RE_058 = 6.3822011847E-03 + progress = 0.206485 +RE_059 = 6.4862714403E-03 - progress =-0.016306 +RE_060 = 4.4993495855E-03 + progress = 0.306327 +RE_061 = 4.1693973506E-03 + progress = 0.073333 +RE_062 = 3.9811063543E-03 + progress = 0.045160 +RE_063 = 3.9478255506E-03 + progress = 0.008360 +RE_064 = 3.8961204206E-03 + progress = 0.013097 +RE_065 = 3.7226973469E-03 + progress = 0.044512 +RE_066 = 3.6030028533E-03 + progress = 0.032153 +RE_067 = 3.5020087269E-03 + progress = 0.028031 +RE_068 = 2.5635220462E-03 + progress = 0.267985 +RE_069 = 1.7256595101E-03 + progress = 0.326840 +RE_070 = 1.7293670322E-03 - progress =-0.002148 +RE_071 = 1.1813366975E-03 + progress = 0.316896 +RE_072 = 1.1732477398E-03 + progress = 0.006847 +RE_073 = 8.1009293498E-04 + progress = 0.309530 +RE_074 = 8.2655262263E-04 - progress =-0.020318 +RE_075 = 7.5410564527E-04 + progress = 0.087650 +RE_076 = 7.0597333008E-04 + progress = 0.063827 +RE_077 = 6.9546190527E-04 + progress = 0.014889 +RE_078 = 7.0594237003E-04 - progress =-0.015070 +RE_079 = 6.9086431835E-04 + progress = 0.021359 +RE_080 = 6.9800591533E-04 - progress =-0.010337 +RE_081 = 6.9647553235E-04 -+ progress = 0.002193 +RE_082 = 6.9756585811E-04 - progress =-0.001565 +RE_083 = 6.9183030035E-04 -+ progress = 0.008222 +RE_084 = 5.7917317894E-04 + progress = 0.162839 +RE_085 = 5.7650401989E-04 + progress = 0.004609 +RE_086 = 4.9672230918E-04 + progress = 0.138389 +RE_087 = 3.3825508095E-04 + progress = 0.319026 +RE_088 = 2.0379370715E-04 + progress = 0.397515 +RE_089 = 1.7138296939E-04 + progress = 0.159037 +RE_090 = 1.5295804041E-04 + progress = 0.107507 +RE_091 = 1.5095237793E-04 + progress = 0.013113 +RE_092 = 1.3675593296E-04 + progress = 0.094046 +RE_093 = 1.2230218387E-04 + progress = 0.105690 +RE_094 = 1.1389662205E-04 + progress = 0.068728 +RE_095 = 1.0649327181E-04 + progress = 0.065001 +RE_096 = 1.0217887457E-04 + progress = 0.040513 +RE_097 = 9.5896994832E-05 + progress = 0.061479 +RE_098 = 9.3284779643E-05 + progress = 0.027240 +RE_099 = 8.0726530461E-05 + progress = 0.134623 +RE_100 = 7.7637539861E-05 + progress = 0.038265 +RE_101 = 6.9654981787E-05 + progress = 0.102818 +RE_102 = 6.0225269699E-05 + progress = 0.135377 +RE_103 = 5.6501317155E-05 + progress = 0.061834 +RE_104 = 5.1792118040E-05 + progress = 0.083347 +RE_105 = 5.0578365638E-05 + progress = 0.023435 +RE_106 = 4.9167746110E-05 + progress = 0.027890 +RE_107 = 4.5188042950E-05 + progress = 0.080941 +RE_108 = 4.4822837279E-05 + progress = 0.008082 +RE_109 = 3.6746600319E-05 + progress = 0.180181 +RE_110 = 3.6957476164E-05 - progress =-0.005739 +RE_111 = 2.7902324382E-05 + progress = 0.245015 +RE_112 = 2.1550194409E-05 + progress = 0.227656 +RE_113 = 1.9146657698E-05 + progress = 0.111532 +RE_114 = 1.7631154161E-05 + progress = 0.079152 +RE_115 = 1.6925260276E-05 + progress = 0.040037 +RE_116 = 1.6453228966E-05 + progress = 0.027889 +RE_117 = 1.5951067784E-05 + progress = 0.030521 +RE_118 = 1.5584317322E-05 + progress = 0.022992 +RE_119 = 1.5429765175E-05 + progress = 0.009917 +RE_120 = 1.5445760798E-05 - progress =-0.001037 +RE_121 = 1.5478481847E-05 - progress =-0.002118 +RE_122 = 1.5514749419E-05 - progress =-0.002343 +RE_123 = 1.3721360259E-05 + progress = 0.115593 +RE_124 = 1.1637122753E-05 + progress = 0.151897 +RE_125 = 1.1151369154E-05 + progress = 0.041742 +RE_126 = 7.1891185710E-06 + progress = 0.355315 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4466 +--Everything below is processor times-- +Total time: 0.4430 + Initialization time: 0.1182 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1108 + make particle: 0.0002 + Internal fields: 0.3243 + one solution: 0.3243 + matvec products: 0.3082 + incident beam: 0.0018 + init solver: 0.0036 + one iteration: 0.0021 + matvec products: 0.0021 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/18.75_0.0/CrossSec-Y b/examples/EELS-sphere/scan/18.75_0.0/CrossSec-Y new file mode 100644 index 00000000..5362a48e --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_0.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.212806657e-23 +Qext = 6.797026432e-28 +Cabs = 1.15057809e-23 +Qabs = 6.448274045e-28 +Cenh = 1.2128066570E-23 +Crad = 6.2228567247E-25 + +EELS and Cathodoluminescence + +Peels = 2.4259054867E-02 +Pcl = 1.2447212574E-03 diff --git a/examples/EELS-sphere/scan/18.75_0.0/log b/examples/EELS-sphere/scan/18.75_0.0/log new file mode 100644 index 00000000..bb6c4f0c --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_0.0/log @@ -0,0 +1,181 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/18.75_0.0 -beam electron 100 18.75 0.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (18.75,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 3.9014563051E-01 + progress = 0.609854 +RE_002 = 3.4689350340E-01 + progress = 0.110861 +RE_003 = 3.6551618419E-01 - progress =-0.053684 +RE_004 = 3.7139677480E-01 - progress =-0.016088 +RE_005 = 3.4600443915E-01 + progress = 0.068370 +RE_006 = 3.3316298395E-01 + progress = 0.037114 +RE_007 = 3.3731543925E-01 - progress =-0.012464 +RE_008 = 3.2848949490E-01 + progress = 0.026165 +RE_009 = 2.4375551711E-01 + progress = 0.257950 +RE_010 = 2.1944473975E-01 + progress = 0.099734 +RE_011 = 2.2112353377E-01 - progress =-0.007650 +RE_012 = 2.0579969111E-01 + progress = 0.069300 +RE_013 = 2.0361284744E-01 + progress = 0.010626 +RE_014 = 1.7713757049E-01 + progress = 0.130028 +RE_015 = 1.5787113867E-01 + progress = 0.108765 +RE_016 = 1.4900791391E-01 + progress = 0.056142 +RE_017 = 1.2153111610E-01 + progress = 0.184398 +RE_018 = 1.1634232692E-01 + progress = 0.042695 +RE_019 = 9.0681716388E-02 + progress = 0.220561 +RE_020 = 7.7335154079E-02 + progress = 0.147180 +RE_021 = 7.0240459563E-02 + progress = 0.091740 +RE_022 = 6.7154036380E-02 + progress = 0.043941 +RE_023 = 6.4325202151E-02 + progress = 0.042125 +RE_024 = 5.9286325232E-02 + progress = 0.078334 +RE_025 = 5.0569673041E-02 + progress = 0.147026 +RE_026 = 4.9976119410E-02 + progress = 0.011737 +RE_027 = 4.4607762508E-02 + progress = 0.107418 +RE_028 = 3.8475019629E-02 + progress = 0.137482 +RE_029 = 3.2476865728E-02 + progress = 0.155897 +RE_030 = 3.1690654527E-02 + progress = 0.024208 +RE_031 = 3.0040503894E-02 + progress = 0.052071 +RE_032 = 2.1183605646E-02 + progress = 0.294832 +RE_033 = 1.9231004148E-02 + progress = 0.092175 +RE_034 = 1.7756484135E-02 + progress = 0.076674 +RE_035 = 1.7882341041E-02 - progress =-0.007088 +RE_036 = 1.6257434088E-02 + progress = 0.090867 +RE_037 = 1.4315150728E-02 + progress = 0.119470 +RE_038 = 1.3863041311E-02 + progress = 0.031583 +RE_039 = 1.3071601604E-02 + progress = 0.057090 +RE_040 = 1.1594534260E-02 + progress = 0.112998 +RE_041 = 1.0513401454E-02 + progress = 0.093245 +RE_042 = 1.0316941512E-02 + progress = 0.018687 +RE_043 = 9.3721221294E-03 + progress = 0.091579 +RE_044 = 8.7595635709E-03 + progress = 0.065360 +RE_045 = 7.9639643479E-03 + progress = 0.090826 +RE_046 = 7.1225885151E-03 + progress = 0.105648 +RE_047 = 6.6916340590E-03 + progress = 0.060505 +RE_048 = 6.4440034932E-03 + progress = 0.037006 +RE_049 = 5.4648637339E-03 + progress = 0.151946 +RE_050 = 4.5525019352E-03 + progress = 0.166951 +RE_051 = 4.3767018911E-03 + progress = 0.038616 +RE_052 = 3.9830286632E-03 + progress = 0.089947 +RE_053 = 3.8789519351E-03 + progress = 0.026130 +RE_054 = 3.2961658040E-03 + progress = 0.150243 +RE_055 = 3.1411394538E-03 + progress = 0.047032 +RE_056 = 2.9487715919E-03 + progress = 0.061241 +RE_057 = 2.6711335266E-03 + progress = 0.094154 +RE_058 = 2.5930486519E-03 + progress = 0.029233 +RE_059 = 2.5647845512E-03 + progress = 0.010900 +RE_060 = 2.5749573210E-03 - progress =-0.003966 +RE_061 = 2.5512776771E-03 + progress = 0.009196 +RE_062 = 2.5164422002E-03 + progress = 0.013654 +RE_063 = 2.4840549669E-03 + progress = 0.012870 +RE_064 = 2.4660322235E-03 + progress = 0.007255 +RE_065 = 2.4512671460E-03 + progress = 0.005987 +RE_066 = 2.3819455454E-03 + progress = 0.028280 +RE_067 = 2.3072327518E-03 + progress = 0.031366 +RE_068 = 2.0604568893E-03 + progress = 0.106958 +RE_069 = 1.8479758983E-03 + progress = 0.103123 +RE_070 = 1.6887586723E-03 + progress = 0.086158 +RE_071 = 1.6057297607E-03 + progress = 0.049166 +RE_072 = 1.3511608903E-03 + progress = 0.158538 +RE_073 = 1.2304614761E-03 + progress = 0.089330 +RE_074 = 1.1417933144E-03 + progress = 0.072061 +RE_075 = 1.0093679423E-03 + progress = 0.115980 +RE_076 = 9.6093148115E-04 + progress = 0.047987 +RE_077 = 6.6436394979E-04 + progress = 0.308625 +RE_078 = 4.8459340521E-04 + progress = 0.270590 +RE_079 = 4.5820253410E-04 + progress = 0.054460 +RE_080 = 4.1769713338E-04 + progress = 0.088401 +RE_081 = 4.2749642084E-04 - progress =-0.023460 +RE_082 = 4.2410633258E-04 -+ progress = 0.007930 +RE_083 = 4.2095029095E-04 -+ progress = 0.007442 +RE_084 = 4.2285637101E-04 - progress =-0.004528 +RE_085 = 4.2071318958E-04 -+ progress = 0.005068 +RE_086 = 4.2015833278E-04 -+ progress = 0.001319 +RE_087 = 4.1811195351E-04 -+ progress = 0.004870 +RE_088 = 4.1860279192E-04 - progress =-0.001174 +RE_089 = 3.9987949250E-04 + progress = 0.044728 +RE_090 = 3.9272849647E-04 + progress = 0.017883 +RE_091 = 2.8968850581E-04 + progress = 0.262370 +RE_092 = 2.7520347456E-04 + progress = 0.050002 +RE_093 = 1.7310282111E-04 + progress = 0.371001 +RE_094 = 1.4344524004E-04 + progress = 0.171329 +RE_095 = 1.1289343754E-04 + progress = 0.212986 +RE_096 = 1.0596075836E-04 + progress = 0.061409 +RE_097 = 7.6144763145E-05 + progress = 0.281387 +RE_098 = 6.8738111818E-05 + progress = 0.097271 +RE_099 = 6.0091186899E-05 + progress = 0.125795 +RE_100 = 5.9241318739E-05 + progress = 0.014143 +RE_101 = 5.8750329315E-05 + progress = 0.008288 +RE_102 = 5.9806587194E-05 - progress =-0.017979 +RE_103 = 5.7030078094E-05 + progress = 0.046425 +RE_104 = 5.5998426941E-05 + progress = 0.018090 +RE_105 = 5.5537693789E-05 + progress = 0.008228 +RE_106 = 5.1634435568E-05 + progress = 0.070281 +RE_107 = 4.8330051542E-05 + progress = 0.063996 +RE_108 = 4.4597355036E-05 + progress = 0.077233 +RE_109 = 4.4134892106E-05 + progress = 0.010370 +RE_110 = 4.2505922325E-05 + progress = 0.036909 +RE_111 = 2.6849729783E-05 + progress = 0.368330 +RE_112 = 2.2711432047E-05 + progress = 0.154128 +RE_113 = 1.9342834913E-05 + progress = 0.148322 +RE_114 = 1.5503412314E-05 + progress = 0.198493 +RE_115 = 1.3683716530E-05 + progress = 0.117374 +RE_116 = 1.3811891913E-05 - progress =-0.009367 +RE_117 = 1.1557822298E-05 + progress = 0.163198 +RE_118 = 9.0071757327E-06 + progress = 0.220686 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 118 +Total number of matrix-vector products: 118 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4822 +--Everything below is processor times-- +Total time: 0.4734 + Initialization time: 0.1088 + init interaction: 0.0000 + init Dmatrix: 0.0070 + FFT setup: 0.1010 + make particle: 0.0002 + Internal fields: 0.3641 + one solution: 0.3641 + matvec products: 0.3451 + incident beam: 0.0014 + init solver: 0.0036 + one iteration: 0.0028 + matvec products: 0.0027 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/18.75_103.125/CrossSec-Y b/examples/EELS-sphere/scan/18.75_103.125/CrossSec-Y new file mode 100644 index 00000000..ff7cfc72 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_103.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.042584088e-24 +Qext = 5.843034882e-29 +Cabs = 9.427751676e-25 +Qabs = 5.283668008e-29 +Cenh = 1.0425840877E-24 +Crad = 9.9808920103E-26 + +EELS and Cathodoluminescence + +Peels = 2.0854193404E-03 +Pcl = 1.9964188480E-04 diff --git a/examples/EELS-sphere/scan/18.75_103.125/log b/examples/EELS-sphere/scan/18.75_103.125/log new file mode 100644 index 00000000..be1627cb --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_103.125/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/18.75_103.125 -beam electron 100 18.75 103.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (18.75,103.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.2682613054E-01 + progress = 0.173174 +RE_002 = 7.5974015427E-01 + progress = 0.081137 +RE_003 = 7.9524354091E-01 - progress =-0.046731 +RE_004 = 8.0654415979E-01 - progress =-0.014210 +RE_005 = 7.4630126197E-01 + progress = 0.074693 +RE_006 = 6.8423234072E-01 + progress = 0.083169 +RE_007 = 6.1488681803E-01 + progress = 0.101348 +RE_008 = 5.9920763137E-01 + progress = 0.025499 +RE_009 = 5.4872281633E-01 + progress = 0.084253 +RE_010 = 5.2987474802E-01 + progress = 0.034349 +RE_011 = 4.7224547824E-01 + progress = 0.108760 +RE_012 = 4.4946091046E-01 + progress = 0.048247 +RE_013 = 4.4378283305E-01 + progress = 0.012633 +RE_014 = 4.4780933307E-01 - progress =-0.009073 +RE_015 = 4.5908381509E-01 - progress =-0.025177 +RE_016 = 4.3800096275E-01 + progress = 0.045924 +RE_017 = 4.2530205347E-01 + progress = 0.028993 +RE_018 = 4.0729692970E-01 + progress = 0.042335 +RE_019 = 3.7158799875E-01 + progress = 0.087673 +RE_020 = 3.6517479311E-01 + progress = 0.017259 +RE_021 = 2.8673236887E-01 + progress = 0.214808 +RE_022 = 2.7484760928E-01 + progress = 0.041449 +RE_023 = 1.8900622975E-01 + progress = 0.312324 +RE_024 = 1.7872864406E-01 + progress = 0.054377 +RE_025 = 1.5538108440E-01 + progress = 0.130631 +RE_026 = 1.4980321643E-01 + progress = 0.035898 +RE_027 = 1.4042684794E-01 + progress = 0.062591 +RE_028 = 1.3082940668E-01 + progress = 0.068345 +RE_029 = 9.7753784989E-02 + progress = 0.252815 +RE_030 = 9.4269947800E-02 + progress = 0.035639 +RE_031 = 9.5242173872E-02 - progress =-0.010313 +RE_032 = 9.6158706315E-02 - progress =-0.009623 +RE_033 = 9.0876377042E-02 + progress = 0.054933 +RE_034 = 9.1726156387E-02 - progress =-0.009351 +RE_035 = 8.5109237074E-02 + progress = 0.072138 +RE_036 = 8.0806134282E-02 + progress = 0.050560 +RE_037 = 6.7633476453E-02 + progress = 0.163016 +RE_038 = 4.3531387981E-02 + progress = 0.356363 +RE_039 = 3.8585045906E-02 + progress = 0.113627 +RE_040 = 3.0144962562E-02 + progress = 0.218740 +RE_041 = 3.0790366907E-02 - progress =-0.021410 +RE_042 = 3.0071249417E-02 + progress = 0.023355 +RE_043 = 2.9899486966E-02 + progress = 0.005712 +RE_044 = 3.0446088737E-02 - progress =-0.018281 +RE_045 = 2.7193935946E-02 + progress = 0.106817 +RE_046 = 2.5284147400E-02 + progress = 0.070228 +RE_047 = 2.1315854607E-02 + progress = 0.156948 +RE_048 = 2.0638882942E-02 + progress = 0.031759 +RE_049 = 1.8151923230E-02 + progress = 0.120499 +RE_050 = 1.7823735104E-02 + progress = 0.018080 +RE_051 = 1.7726796809E-02 + progress = 0.005439 +RE_052 = 1.6628928582E-02 + progress = 0.061933 +RE_053 = 1.5861096391E-02 + progress = 0.046174 +RE_054 = 1.6099590831E-02 - progress =-0.015036 +RE_055 = 1.5957252660E-02 -+ progress = 0.008841 +RE_056 = 1.5292618414E-02 + progress = 0.041651 +RE_057 = 1.4569840887E-02 + progress = 0.047263 +RE_058 = 1.4233514951E-02 + progress = 0.023084 +RE_059 = 1.2141392144E-02 + progress = 0.146986 +RE_060 = 1.2294052167E-02 - progress =-0.012574 +RE_061 = 1.1257831914E-02 + progress = 0.084286 +RE_062 = 9.8473732466E-03 + progress = 0.125287 +RE_063 = 9.7595198083E-03 + progress = 0.008922 +RE_064 = 6.2075012975E-03 + progress = 0.363954 +RE_065 = 5.6390641153E-03 + progress = 0.091573 +RE_066 = 2.8199925754E-03 + progress = 0.499918 +RE_067 = 2.5497231270E-03 + progress = 0.095840 +RE_068 = 1.7473404447E-03 + progress = 0.314694 +RE_069 = 1.4842853497E-03 + progress = 0.150546 +RE_070 = 1.3670094105E-03 + progress = 0.079012 +RE_071 = 1.3201182147E-03 + progress = 0.034302 +RE_072 = 1.2644793911E-03 + progress = 0.042147 +RE_073 = 1.2238647587E-03 + progress = 0.032120 +RE_074 = 1.2521970908E-03 - progress =-0.023150 +RE_075 = 1.2643161219E-03 - progress =-0.009678 +RE_076 = 1.2948997757E-03 - progress =-0.024190 +RE_077 = 1.2053228302E-03 + progress = 0.069177 +RE_078 = 1.1536816046E-03 + progress = 0.042844 +RE_079 = 1.0205018745E-03 + progress = 0.115439 +RE_080 = 9.7888245248E-04 + progress = 0.040783 +RE_081 = 7.8539661852E-04 + progress = 0.197660 +RE_082 = 7.2006246908E-04 + progress = 0.083186 +RE_083 = 5.5630074876E-04 + progress = 0.227427 +RE_084 = 5.3047406709E-04 + progress = 0.046426 +RE_085 = 4.2206075131E-04 + progress = 0.204371 +RE_086 = 4.1601985147E-04 + progress = 0.014313 +RE_087 = 3.0940140280E-04 + progress = 0.256282 +RE_088 = 2.8643285837E-04 + progress = 0.074235 +RE_089 = 2.6392919121E-04 + progress = 0.078565 +RE_090 = 2.4243132652E-04 + progress = 0.081453 +RE_091 = 2.3108059564E-04 + progress = 0.046820 +RE_092 = 2.1361599503E-04 + progress = 0.075578 +RE_093 = 2.1086592528E-04 + progress = 0.012874 +RE_094 = 1.6178730563E-04 + progress = 0.232748 +RE_095 = 1.5066006308E-04 + progress = 0.068777 +RE_096 = 1.5080057679E-04 - progress =-0.000933 +RE_097 = 1.5601478993E-04 - progress =-0.034577 +RE_098 = 1.1582090934E-04 + progress = 0.257629 +RE_099 = 9.8203277046E-05 + progress = 0.152111 +RE_100 = 8.8159313259E-05 + progress = 0.102277 +RE_101 = 8.4203827026E-05 + progress = 0.044867 +RE_102 = 8.2858036468E-05 + progress = 0.015983 +RE_103 = 6.9739458186E-05 + progress = 0.158326 +RE_104 = 6.1750637922E-05 + progress = 0.114552 +RE_105 = 5.5628495699E-05 + progress = 0.099143 +RE_106 = 5.0557685714E-05 + progress = 0.091155 +RE_107 = 4.7327059013E-05 + progress = 0.063900 +RE_108 = 4.7447830436E-05 - progress =-0.002552 +RE_109 = 4.8275105737E-05 - progress =-0.017435 +RE_110 = 4.9514726980E-05 - progress =-0.025678 +RE_111 = 5.0225735384E-05 - progress =-0.014360 +RE_112 = 4.9474310844E-05 -+ progress = 0.014961 +RE_113 = 4.9100504697E-05 -+ progress = 0.007556 +RE_114 = 3.7027883173E-05 + progress = 0.245876 +RE_115 = 3.3450439752E-05 + progress = 0.096615 +RE_116 = 2.4449662548E-05 + progress = 0.269078 +RE_117 = 2.2009146923E-05 + progress = 0.099818 +RE_118 = 1.8046369101E-05 + progress = 0.180051 +RE_119 = 1.7281638686E-05 + progress = 0.042376 +RE_120 = 1.7567897895E-05 - progress =-0.016564 +RE_121 = 1.7781159977E-05 - progress =-0.012139 +RE_122 = 1.7560575444E-05 -+ progress = 0.012406 +RE_123 = 1.6483532183E-05 + progress = 0.061333 +RE_124 = 1.5638872160E-05 + progress = 0.051243 +RE_125 = 1.2384492318E-05 + progress = 0.208096 +RE_126 = 9.7400840222E-06 + progress = 0.213526 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4813 +--Everything below is processor times-- +Total time: 0.4762 + Initialization time: 0.1064 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.0989 + make particle: 0.0002 + Internal fields: 0.3692 + one solution: 0.3692 + matvec products: 0.3502 + incident beam: 0.0013 + init solver: 0.0034 + one iteration: 0.0021 + matvec products: 0.0020 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/18.75_18.75/CrossSec-Y b/examples/EELS-sphere/scan/18.75_18.75/CrossSec-Y new file mode 100644 index 00000000..a45778c5 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_18.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.042627434e-23 +Qext = 5.84327781e-28 +Cabs = 9.915308393e-24 +Qabs = 5.556913201e-28 +Cenh = 1.0426274339E-23 +Crad = 5.1096594621E-25 + +EELS and Cathodoluminescence + +Peels = 2.0855060432E-02 +Pcl = 1.0220549873E-03 diff --git a/examples/EELS-sphere/scan/18.75_18.75/log b/examples/EELS-sphere/scan/18.75_18.75/log new file mode 100644 index 00000000..f4d28e78 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_18.75/log @@ -0,0 +1,182 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/18.75_18.75 -beam electron 100 18.75 18.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (18.75,18.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 4.3258837298E-01 + progress = 0.567412 +RE_002 = 4.0928133993E-01 + progress = 0.053878 +RE_003 = 4.0132461410E-01 + progress = 0.019441 +RE_004 = 4.2046745145E-01 - progress =-0.047699 +RE_005 = 3.9214462245E-01 + progress = 0.067360 +RE_006 = 3.0604888977E-01 + progress = 0.219551 +RE_007 = 3.0975955013E-01 - progress =-0.012124 +RE_008 = 3.0755408918E-01 -+ progress = 0.007120 +RE_009 = 2.8331533248E-01 + progress = 0.078811 +RE_010 = 2.6665614943E-01 + progress = 0.058801 +RE_011 = 2.7913284565E-01 - progress =-0.046789 +RE_012 = 2.7019535199E-01 -+ progress = 0.032019 +RE_013 = 1.9508201051E-01 + progress = 0.277996 +RE_014 = 1.6663808610E-01 + progress = 0.145805 +RE_015 = 1.2802772294E-01 + progress = 0.231702 +RE_016 = 1.1657966351E-01 + progress = 0.089419 +RE_017 = 1.0300958755E-01 + progress = 0.116402 +RE_018 = 9.9849948033E-02 + progress = 0.030673 +RE_019 = 9.9201298440E-02 + progress = 0.006496 +RE_020 = 9.3636399525E-02 + progress = 0.056097 +RE_021 = 8.3081227816E-02 + progress = 0.112725 +RE_022 = 7.8752768677E-02 + progress = 0.052099 +RE_023 = 6.4738191201E-02 + progress = 0.177957 +RE_024 = 6.0076884376E-02 + progress = 0.072002 +RE_025 = 4.5992114850E-02 + progress = 0.234446 +RE_026 = 4.0511928816E-02 + progress = 0.119155 +RE_027 = 3.4222864167E-02 + progress = 0.155240 +RE_028 = 3.0376700647E-02 + progress = 0.112386 +RE_029 = 2.9575628507E-02 + progress = 0.026371 +RE_030 = 2.5166817609E-02 + progress = 0.149069 +RE_031 = 2.4572546720E-02 + progress = 0.023613 +RE_032 = 2.0495058412E-02 + progress = 0.165937 +RE_033 = 1.9286100035E-02 + progress = 0.058988 +RE_034 = 1.6926594307E-02 + progress = 0.122342 +RE_035 = 1.6403495464E-02 + progress = 0.030904 +RE_036 = 1.4081216499E-02 + progress = 0.141572 +RE_037 = 1.2020220515E-02 + progress = 0.146365 +RE_038 = 1.1988689675E-02 + progress = 0.002623 +RE_039 = 1.1967146934E-02 + progress = 0.001797 +RE_040 = 1.1576153314E-02 + progress = 0.032672 +RE_041 = 8.6387310502E-03 + progress = 0.253748 +RE_042 = 7.4033954293E-03 + progress = 0.143000 +RE_043 = 7.1647494649E-03 + progress = 0.032235 +RE_044 = 7.4559197416E-03 - progress =-0.040639 +RE_045 = 6.9619476211E-03 + progress = 0.066252 +RE_046 = 6.0817953203E-03 + progress = 0.126423 +RE_047 = 5.9186514506E-03 + progress = 0.026825 +RE_048 = 6.1741455835E-03 - progress =-0.043168 +RE_049 = 6.3904610577E-03 - progress =-0.035036 +RE_050 = 6.6371864256E-03 - progress =-0.038608 +RE_051 = 6.6126718607E-03 -+ progress = 0.003694 +RE_052 = 6.5359101580E-03 -+ progress = 0.011608 +RE_053 = 6.5720626446E-03 - progress =-0.005531 +RE_054 = 4.0160882318E-03 + progress = 0.388915 +RE_055 = 2.9022132493E-03 + progress = 0.277353 +RE_056 = 2.8418509187E-03 + progress = 0.020799 +RE_057 = 2.8841120266E-03 - progress =-0.014871 +RE_058 = 2.5961094000E-03 + progress = 0.099858 +RE_059 = 2.4906440943E-03 + progress = 0.040624 +RE_060 = 2.4018656695E-03 + progress = 0.035645 +RE_061 = 2.3068800579E-03 + progress = 0.039547 +RE_062 = 2.0919909612E-03 + progress = 0.093151 +RE_063 = 1.9883060267E-03 + progress = 0.049563 +RE_064 = 1.6847316924E-03 + progress = 0.152680 +RE_065 = 1.5098532175E-03 + progress = 0.103802 +RE_066 = 1.5031587968E-03 + progress = 0.004434 +RE_067 = 1.1491801563E-03 + progress = 0.235490 +RE_068 = 1.0820806951E-03 + progress = 0.058389 +RE_069 = 1.0674460147E-03 + progress = 0.013525 +RE_070 = 9.6406497393E-04 + progress = 0.096849 +RE_071 = 9.1753956471E-04 + progress = 0.048260 +RE_072 = 8.0970953119E-04 + progress = 0.117521 +RE_073 = 8.0237990990E-04 + progress = 0.009052 +RE_074 = 7.6068826931E-04 + progress = 0.051960 +RE_075 = 7.3636364611E-04 + progress = 0.031977 +RE_076 = 7.3242556605E-04 + progress = 0.005348 +RE_077 = 6.1074662344E-04 + progress = 0.166131 +RE_078 = 4.9241844648E-04 + progress = 0.193743 +RE_079 = 4.9282912934E-04 - progress =-0.000834 +RE_080 = 4.9586523152E-04 - progress =-0.006161 +RE_081 = 4.9998091065E-04 - progress =-0.008300 +RE_082 = 5.1605042354E-04 - progress =-0.032140 +RE_083 = 5.3059956195E-04 - progress =-0.028193 +RE_084 = 5.3220920530E-04 - progress =-0.003034 +RE_085 = 5.2039062591E-04 -+ progress = 0.022207 +RE_086 = 2.9612306386E-04 + progress = 0.430960 +RE_087 = 2.2759766660E-04 + progress = 0.231409 +RE_088 = 1.9372887296E-04 + progress = 0.148810 +RE_089 = 1.8958108158E-04 + progress = 0.021410 +RE_090 = 1.8060151477E-04 + progress = 0.047365 +RE_091 = 1.7917150981E-04 + progress = 0.007918 +RE_092 = 1.7930253264E-04 - progress =-0.000731 +RE_093 = 1.5109977548E-04 + progress = 0.157291 +RE_094 = 1.3172271728E-04 + progress = 0.128240 +RE_095 = 1.2029787010E-04 + progress = 0.086734 +RE_096 = 1.1067624592E-04 + progress = 0.079982 +RE_097 = 1.1097281526E-04 - progress =-0.002680 +RE_098 = 9.9009920737E-05 + progress = 0.107800 +RE_099 = 9.0866618750E-05 + progress = 0.082247 +RE_100 = 8.9357351925E-05 + progress = 0.016610 +RE_101 = 6.9793482298E-05 + progress = 0.218940 +RE_102 = 6.4352128682E-05 + progress = 0.077964 +RE_103 = 6.0952808795E-05 + progress = 0.052824 +RE_104 = 6.1279755738E-05 - progress =-0.005364 +RE_105 = 5.9775146687E-05 + progress = 0.024553 +RE_106 = 5.5764767637E-05 + progress = 0.067091 +RE_107 = 5.2270966481E-05 + progress = 0.062652 +RE_108 = 4.2270239861E-05 + progress = 0.191325 +RE_109 = 3.7613571596E-05 + progress = 0.110164 +RE_110 = 3.0167427243E-05 + progress = 0.197964 +RE_111 = 2.8902737304E-05 + progress = 0.041922 +RE_112 = 2.7722795468E-05 + progress = 0.040825 +RE_113 = 1.6651316137E-05 + progress = 0.399364 +RE_114 = 1.7086433226E-05 - progress =-0.026131 +RE_115 = 1.7858954043E-05 - progress =-0.045213 +RE_116 = 1.8052117070E-05 - progress =-0.010816 +RE_117 = 1.5065632888E-05 + progress = 0.165437 +RE_118 = 1.3180199408E-05 + progress = 0.125148 +RE_119 = 8.3779184517E-06 + progress = 0.364356 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 119 +Total number of matrix-vector products: 119 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4543 +--Everything below is processor times-- +Total time: 0.4468 + Initialization time: 0.1186 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.1103 + make particle: 0.0004 + Internal fields: 0.3277 + one solution: 0.3277 + matvec products: 0.3113 + incident beam: 0.0011 + init solver: 0.0023 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/18.75_28.125/CrossSec-Y b/examples/EELS-sphere/scan/18.75_28.125/CrossSec-Y new file mode 100644 index 00000000..a2de7138 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_28.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 9.984636942e-24 +Qext = 5.595767538e-28 +Cabs = 9.502286056e-24 +Qabs = 5.325439889e-28 +Cenh = 9.9846369416E-24 +Crad = 4.8235088590E-25 + +EELS and Cathodoluminescence + +Peels = 1.9971679244E-02 +Pcl = 9.6481797313E-04 diff --git a/examples/EELS-sphere/scan/18.75_28.125/log b/examples/EELS-sphere/scan/18.75_28.125/log new file mode 100644 index 00000000..056ffcb3 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_28.125/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/18.75_28.125 -beam electron 100 18.75 28.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (18.75,28.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 4.4398922108E-01 + progress = 0.556011 +RE_002 = 4.2451563161E-01 + progress = 0.043861 +RE_003 = 4.0300436885E-01 + progress = 0.050672 +RE_004 = 4.3659682820E-01 - progress =-0.083355 +RE_005 = 3.9192297407E-01 + progress = 0.102323 +RE_006 = 2.7440240472E-01 + progress = 0.299856 +RE_007 = 2.6133007351E-01 + progress = 0.047639 +RE_008 = 2.6406662378E-01 - progress =-0.010472 +RE_009 = 1.9930658437E-01 + progress = 0.245241 +RE_010 = 1.6675776326E-01 + progress = 0.163310 +RE_011 = 1.5035154649E-01 + progress = 0.098384 +RE_012 = 1.3720866445E-01 + progress = 0.087414 +RE_013 = 1.3463608068E-01 + progress = 0.018749 +RE_014 = 1.2605077841E-01 + progress = 0.063767 +RE_015 = 1.1378807184E-01 + progress = 0.097284 +RE_016 = 1.0669682395E-01 + progress = 0.062320 +RE_017 = 1.0992526484E-01 - progress =-0.030258 +RE_018 = 8.3522088251E-02 + progress = 0.240192 +RE_019 = 6.0801568398E-02 + progress = 0.272030 +RE_020 = 5.5134532168E-02 + progress = 0.093205 +RE_021 = 5.1912849182E-02 + progress = 0.058433 +RE_022 = 4.7950483144E-02 + progress = 0.076327 +RE_023 = 4.2257780801E-02 + progress = 0.118720 +RE_024 = 3.8471757407E-02 + progress = 0.089594 +RE_025 = 3.6352560328E-02 + progress = 0.055084 +RE_026 = 3.2444685146E-02 + progress = 0.107499 +RE_027 = 3.0176951605E-02 + progress = 0.069895 +RE_028 = 3.0259140625E-02 - progress =-0.002724 +RE_029 = 2.7117628867E-02 + progress = 0.103820 +RE_030 = 2.2726263034E-02 + progress = 0.161938 +RE_031 = 2.0418565230E-02 + progress = 0.101543 +RE_032 = 1.8152854334E-02 + progress = 0.110963 +RE_033 = 1.6673444732E-02 + progress = 0.081497 +RE_034 = 1.5823931373E-02 + progress = 0.050950 +RE_035 = 1.4258725491E-02 + progress = 0.098914 +RE_036 = 1.2485502678E-02 + progress = 0.124361 +RE_037 = 1.1351752924E-02 + progress = 0.090805 +RE_038 = 1.0295187996E-02 + progress = 0.093075 +RE_039 = 9.7792251873E-03 + progress = 0.050117 +RE_040 = 9.7565806888E-03 + progress = 0.002316 +RE_041 = 9.1944661619E-03 + progress = 0.057614 +RE_042 = 9.0754810475E-03 + progress = 0.012941 +RE_043 = 8.7677954448E-03 + progress = 0.033903 +RE_044 = 8.8231667636E-03 - progress =-0.006315 +RE_045 = 8.0060084842E-03 + progress = 0.092615 +RE_046 = 7.1739544793E-03 + progress = 0.103929 +RE_047 = 6.8301965959E-03 + progress = 0.047917 +RE_048 = 4.7419553210E-03 + progress = 0.305737 +RE_049 = 4.4200306965E-03 + progress = 0.067889 +RE_050 = 4.3936502067E-03 + progress = 0.005968 +RE_051 = 3.9658155764E-03 + progress = 0.097376 +RE_052 = 4.0842628661E-03 - progress =-0.029867 +RE_053 = 4.1929781713E-03 - progress =-0.026618 +RE_054 = 4.1712718097E-03 -+ progress = 0.005177 +RE_055 = 3.9452807608E-03 + progress = 0.054178 +RE_056 = 3.9120460825E-03 + progress = 0.008424 +RE_057 = 2.9558060061E-03 + progress = 0.244435 +RE_058 = 2.5502806064E-03 + progress = 0.137196 +RE_059 = 1.9371888080E-03 + progress = 0.240402 +RE_060 = 1.4315427820E-03 + progress = 0.261021 +RE_061 = 1.1397341921E-03 + progress = 0.203842 +RE_062 = 1.0699164956E-03 + progress = 0.061258 +RE_063 = 1.0525559186E-03 + progress = 0.016226 +RE_064 = 9.0674384460E-04 + progress = 0.138531 +RE_065 = 8.2016937446E-04 + progress = 0.095478 +RE_066 = 7.1062894651E-04 + progress = 0.133558 +RE_067 = 6.6536637645E-04 + progress = 0.063694 +RE_068 = 5.9411963971E-04 + progress = 0.107079 +RE_069 = 5.7138772042E-04 + progress = 0.038262 +RE_070 = 5.2070734981E-04 + progress = 0.088697 +RE_071 = 4.8940290589E-04 + progress = 0.060119 +RE_072 = 4.5795968732E-04 + progress = 0.064248 +RE_073 = 4.1868420743E-04 + progress = 0.085762 +RE_074 = 4.0049399652E-04 + progress = 0.043446 +RE_075 = 3.7330777192E-04 + progress = 0.067882 +RE_076 = 3.5286787695E-04 + progress = 0.054753 +RE_077 = 3.3861515955E-04 + progress = 0.040391 +RE_078 = 3.1611295164E-04 + progress = 0.066454 +RE_079 = 3.0037723137E-04 + progress = 0.049779 +RE_080 = 2.8611673939E-04 + progress = 0.047475 +RE_081 = 2.7651845436E-04 + progress = 0.033547 +RE_082 = 2.7695734784E-04 - progress =-0.001587 +RE_083 = 2.7133142516E-04 + progress = 0.020313 +RE_084 = 2.6328394050E-04 + progress = 0.029659 +RE_085 = 2.3240168672E-04 + progress = 0.117296 +RE_086 = 2.1245999018E-04 + progress = 0.085807 +RE_087 = 2.0321392748E-04 + progress = 0.043519 +RE_088 = 1.7636369904E-04 + progress = 0.132128 +RE_089 = 1.4580064247E-04 + progress = 0.173296 +RE_090 = 1.2779714026E-04 + progress = 0.123480 +RE_091 = 1.0816122354E-04 + progress = 0.153649 +RE_092 = 9.9530410734E-05 + progress = 0.079796 +RE_093 = 9.4763674728E-05 + progress = 0.047892 +RE_094 = 9.1590747305E-05 + progress = 0.033483 +RE_095 = 6.4428142969E-05 + progress = 0.296565 +RE_096 = 5.3854346171E-05 + progress = 0.164118 +RE_097 = 4.6102690921E-05 + progress = 0.143937 +RE_098 = 3.9588571889E-05 + progress = 0.141296 +RE_099 = 3.6171227489E-05 + progress = 0.086321 +RE_100 = 3.4134473503E-05 + progress = 0.056309 +RE_101 = 3.2084566214E-05 + progress = 0.060054 +RE_102 = 3.0248177185E-05 + progress = 0.057236 +RE_103 = 3.0248746213E-05 - progress =-0.000019 +RE_104 = 3.0083638813E-05 + progress = 0.005458 +RE_105 = 2.9227550881E-05 + progress = 0.028457 +RE_106 = 2.7468927377E-05 + progress = 0.060170 +RE_107 = 2.6501351438E-05 + progress = 0.035224 +RE_108 = 2.5393557799E-05 + progress = 0.041801 +RE_109 = 2.5331180661E-05 + progress = 0.002456 +RE_110 = 2.5342722832E-05 - progress =-0.000456 +RE_111 = 2.5499398572E-05 - progress =-0.006182 +RE_112 = 2.4789734392E-05 + progress = 0.027831 +RE_113 = 2.3662680138E-05 + progress = 0.045465 +RE_114 = 2.3649947272E-05 + progress = 0.000538 +RE_115 = 2.0600740212E-05 + progress = 0.128931 +RE_116 = 1.8921918682E-05 + progress = 0.081493 +RE_117 = 1.5295815598E-05 + progress = 0.191635 +RE_118 = 1.3800858160E-05 + progress = 0.097736 +RE_119 = 1.1991423732E-05 + progress = 0.131110 +RE_120 = 1.1717111202E-05 + progress = 0.022876 +RE_121 = 1.1734585505E-05 - progress =-0.001491 +RE_122 = 1.1825453578E-05 - progress =-0.007744 +RE_123 = 9.2991880801E-06 + progress = 0.213629 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4821 +--Everything below is processor times-- +Total time: 0.4750 + Initialization time: 0.1361 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1287 + make particle: 0.0002 + Internal fields: 0.3383 + one solution: 0.3383 + matvec products: 0.3213 + incident beam: 0.0014 + init solver: 0.0034 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/18.75_37.5/CrossSec-Y b/examples/EELS-sphere/scan/18.75_37.5/CrossSec-Y new file mode 100644 index 00000000..44c8745c --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_37.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.029658486e-23 +Qext = 5.770594929e-28 +Cabs = 9.819143845e-24 +Qabs = 5.503018957e-28 +Cenh = 1.0296584859E-23 +Crad = 4.7744101403E-25 + +EELS and Cathodoluminescence + +Peels = 2.0595650229E-02 +Pcl = 9.5499704657E-04 diff --git a/examples/EELS-sphere/scan/18.75_37.5/log b/examples/EELS-sphere/scan/18.75_37.5/log new file mode 100644 index 00000000..c7061039 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_37.5/log @@ -0,0 +1,175 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/18.75_37.5 -beam electron 100 18.75 37.5 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (18.75,37.5,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.2012196731E-01 + progress = 0.179878 +RE_002 = 8.6044333721E-01 - progress =-0.049165 +RE_003 = 6.4984454645E-01 + progress = 0.244756 +RE_004 = 5.9756388072E-01 + progress = 0.080451 +RE_005 = 4.6162256156E-01 + progress = 0.227493 +RE_006 = 3.8303901865E-01 + progress = 0.170233 +RE_007 = 3.8457345834E-01 - progress =-0.004006 +RE_008 = 3.1556056128E-01 + progress = 0.179453 +RE_009 = 2.3168711478E-01 + progress = 0.265792 +RE_010 = 1.8893952657E-01 + progress = 0.184506 +RE_011 = 1.6956365056E-01 + progress = 0.102551 +RE_012 = 1.6762865078E-01 + progress = 0.011412 +RE_013 = 1.5513425542E-01 + progress = 0.074536 +RE_014 = 1.4325242477E-01 + progress = 0.076591 +RE_015 = 1.2489908833E-01 + progress = 0.128119 +RE_016 = 1.0574841693E-01 + progress = 0.153329 +RE_017 = 1.0144538481E-01 + progress = 0.040691 +RE_018 = 1.0090251523E-01 + progress = 0.005351 +RE_019 = 8.1712746168E-02 + progress = 0.190181 +RE_020 = 7.4441401165E-02 + progress = 0.088987 +RE_021 = 7.5925921021E-02 - progress =-0.019942 +RE_022 = 7.5073295306E-02 -+ progress = 0.011230 +RE_023 = 7.1196142550E-02 + progress = 0.051645 +RE_024 = 5.7443272653E-02 + progress = 0.193169 +RE_025 = 4.8219582111E-02 + progress = 0.160570 +RE_026 = 4.0249674588E-02 + progress = 0.165284 +RE_027 = 3.5534630658E-02 + progress = 0.117145 +RE_028 = 3.5628733210E-02 - progress =-0.002648 +RE_029 = 3.4264278725E-02 + progress = 0.038296 +RE_030 = 3.0879099263E-02 + progress = 0.098796 +RE_031 = 2.5462200933E-02 + progress = 0.175423 +RE_032 = 2.4142008288E-02 + progress = 0.051849 +RE_033 = 2.4164450863E-02 - progress =-0.000930 +RE_034 = 2.0994670883E-02 + progress = 0.131175 +RE_035 = 2.0227101286E-02 + progress = 0.036560 +RE_036 = 1.9639073561E-02 + progress = 0.029071 +RE_037 = 1.5487308636E-02 + progress = 0.211403 +RE_038 = 1.2053058991E-02 + progress = 0.221746 +RE_039 = 1.2653463474E-02 - progress =-0.049813 +RE_040 = 1.2683694492E-02 - progress =-0.002389 +RE_041 = 1.1992039901E-02 + progress = 0.054531 +RE_042 = 1.2601393784E-02 - progress =-0.050813 +RE_043 = 7.3894116263E-03 + progress = 0.413604 +RE_044 = 8.5418009721E-03 - progress =-0.155951 +RE_045 = 6.8623254632E-03 + progress = 0.196618 +RE_046 = 5.4792473084E-03 + progress = 0.201547 +RE_047 = 4.8333673973E-03 + progress = 0.117877 +RE_048 = 4.4226240685E-03 + progress = 0.084981 +RE_049 = 4.3560926722E-03 + progress = 0.015043 +RE_050 = 3.6810994278E-03 + progress = 0.154954 +RE_051 = 3.5271101137E-03 + progress = 0.041832 +RE_052 = 3.0776100686E-03 + progress = 0.127441 +RE_053 = 2.4979233397E-03 + progress = 0.188356 +RE_054 = 2.5429191857E-03 - progress =-0.018013 +RE_055 = 2.3022270789E-03 + progress = 0.094652 +RE_056 = 2.2583647686E-03 + progress = 0.019052 +RE_057 = 1.8454577990E-03 + progress = 0.182834 +RE_058 = 1.5476647061E-03 + progress = 0.161365 +RE_059 = 1.4415374763E-03 + progress = 0.068572 +RE_060 = 1.4091648054E-03 + progress = 0.022457 +RE_061 = 1.4405406261E-03 - progress =-0.022266 +RE_062 = 1.3609215560E-03 + progress = 0.055270 +RE_063 = 1.1263233231E-03 + progress = 0.172382 +RE_064 = 9.5572518407E-04 + progress = 0.151465 +RE_065 = 8.1228581776E-04 + progress = 0.150084 +RE_066 = 7.9095737400E-04 + progress = 0.026257 +RE_067 = 7.8523222647E-04 + progress = 0.007238 +RE_068 = 7.7872221669E-04 + progress = 0.008291 +RE_069 = 6.1422843399E-04 + progress = 0.211236 +RE_070 = 5.1142850353E-04 + progress = 0.167364 +RE_071 = 4.6011843810E-04 + progress = 0.100327 +RE_072 = 4.6363970711E-04 - progress =-0.007653 +RE_073 = 3.6390916621E-04 + progress = 0.215104 +RE_074 = 2.9773416738E-04 + progress = 0.181845 +RE_075 = 2.6697637425E-04 + progress = 0.103306 +RE_076 = 2.4627548172E-04 + progress = 0.077538 +RE_077 = 2.3239567498E-04 + progress = 0.056359 +RE_078 = 2.0741649680E-04 + progress = 0.107486 +RE_079 = 1.8197524957E-04 + progress = 0.122658 +RE_080 = 1.6114086810E-04 + progress = 0.114490 +RE_081 = 1.5039420124E-04 + progress = 0.066691 +RE_082 = 1.4674092919E-04 + progress = 0.024291 +RE_083 = 1.4090448010E-04 + progress = 0.039774 +RE_084 = 1.1839671194E-04 + progress = 0.159738 +RE_085 = 1.0314219426E-04 + progress = 0.128842 +RE_086 = 9.8087931670E-05 + progress = 0.049003 +RE_087 = 8.9641881752E-05 + progress = 0.086107 +RE_088 = 8.2008666717E-05 + progress = 0.085152 +RE_089 = 8.2146172207E-05 - progress =-0.001677 +RE_090 = 8.1417213362E-05 + progress = 0.008874 +RE_091 = 7.9014003120E-05 + progress = 0.029517 +RE_092 = 7.4762009208E-05 + progress = 0.053813 +RE_093 = 6.8969659884E-05 + progress = 0.077477 +RE_094 = 5.9984828267E-05 + progress = 0.130272 +RE_095 = 4.6329933202E-05 + progress = 0.227639 +RE_096 = 4.2603298535E-05 + progress = 0.080437 +RE_097 = 4.0117650512E-05 + progress = 0.058344 +RE_098 = 3.9767570820E-05 + progress = 0.008726 +RE_099 = 3.2616135398E-05 + progress = 0.179831 +RE_100 = 3.2859360683E-05 - progress =-0.007457 +RE_101 = 3.2178510771E-05 + progress = 0.020720 +RE_102 = 2.7147704516E-05 + progress = 0.156341 +RE_103 = 2.5583952506E-05 + progress = 0.057602 +RE_104 = 2.4628672112E-05 + progress = 0.037339 +RE_105 = 2.4877444165E-05 - progress =-0.010101 +RE_106 = 1.6488040709E-05 + progress = 0.337229 +RE_107 = 1.6426464686E-05 + progress = 0.003735 +RE_108 = 1.7081781199E-05 - progress =-0.039894 +RE_109 = 1.4961117073E-05 + progress = 0.124148 +RE_110 = 1.1072246996E-05 + progress = 0.259932 +RE_111 = 1.0771106402E-05 + progress = 0.027198 +RE_112 = 8.7662085707E-06 + progress = 0.186137 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 112 +Total number of matrix-vector products: 112 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4603 +--Everything below is processor times-- +Total time: 0.4555 + Initialization time: 0.1187 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.1114 + make particle: 0.0002 + Internal fields: 0.3360 + one solution: 0.3360 + matvec products: 0.3181 + incident beam: 0.0015 + init solver: 0.0037 + one iteration: 0.0031 + matvec products: 0.0029 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/18.75_46.875/CrossSec-Y b/examples/EELS-sphere/scan/18.75_46.875/CrossSec-Y new file mode 100644 index 00000000..00eace76 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_46.875/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.059360657e-23 +Qext = 5.937057113e-28 +Cabs = 1.006866026e-23 +Qabs = 5.642857379e-28 +Cenh = 1.0593606574E-23 +Crad = 5.2494631192E-25 + +EELS and Cathodoluminescence + +Peels = 2.1189765214E-02 +Pcl = 1.0500190867E-03 diff --git a/examples/EELS-sphere/scan/18.75_46.875/log b/examples/EELS-sphere/scan/18.75_46.875/log new file mode 100644 index 00000000..4e0320f3 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_46.875/log @@ -0,0 +1,175 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/18.75_46.875 -beam electron 100 18.75 46.875 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (18.75,46.875,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.1767789205E+00 - progress =-0.176779 +RE_002 = 1.0839921442E+00 -+ progress = 0.078848 +RE_003 = 9.1016753234E-01 + progress = 0.160356 +RE_004 = 6.6092464801E-01 + progress = 0.273843 +RE_005 = 5.1358454035E-01 + progress = 0.222930 +RE_006 = 5.1001343910E-01 + progress = 0.006953 +RE_007 = 4.2950205754E-01 + progress = 0.157861 +RE_008 = 3.2941544695E-01 + progress = 0.233029 +RE_009 = 2.6127175196E-01 + progress = 0.206862 +RE_010 = 2.3611678713E-01 + progress = 0.096279 +RE_011 = 2.3797659628E-01 - progress =-0.007877 +RE_012 = 2.0328598999E-01 + progress = 0.145773 +RE_013 = 1.7283523826E-01 + progress = 0.149793 +RE_014 = 1.5975167724E-01 + progress = 0.075700 +RE_015 = 1.4792119737E-01 + progress = 0.074055 +RE_016 = 1.4871143385E-01 - progress =-0.005342 +RE_017 = 1.2427360359E-01 + progress = 0.164331 +RE_018 = 9.4716758128E-02 + progress = 0.237837 +RE_019 = 9.3667646059E-02 + progress = 0.011076 +RE_020 = 8.9670058405E-02 + progress = 0.042678 +RE_021 = 8.7716848716E-02 + progress = 0.021782 +RE_022 = 7.8091916532E-02 + progress = 0.109727 +RE_023 = 6.0064909794E-02 + progress = 0.230843 +RE_024 = 5.2647695108E-02 + progress = 0.123487 +RE_025 = 5.2100358956E-02 + progress = 0.010396 +RE_026 = 5.2983095943E-02 - progress =-0.016943 +RE_027 = 4.6789368666E-02 + progress = 0.116900 +RE_028 = 3.9077098679E-02 + progress = 0.164830 +RE_029 = 3.4623972782E-02 + progress = 0.113957 +RE_030 = 3.7923544241E-02 - progress =-0.095297 +RE_031 = 2.9371037543E-02 + progress = 0.225520 +RE_032 = 2.1736890857E-02 + progress = 0.259921 +RE_033 = 1.8413942299E-02 + progress = 0.152871 +RE_034 = 1.8577853247E-02 - progress =-0.008901 +RE_035 = 1.8591038407E-02 - progress =-0.000710 +RE_036 = 1.7123155002E-02 + progress = 0.078957 +RE_037 = 1.2989943069E-02 + progress = 0.241381 +RE_038 = 1.1797346598E-02 + progress = 0.091809 +RE_039 = 1.2104488529E-02 - progress =-0.026035 +RE_040 = 1.2707007537E-02 - progress =-0.049776 +RE_041 = 1.0061483300E-02 + progress = 0.208194 +RE_042 = 7.7223113311E-03 + progress = 0.232488 +RE_043 = 6.7299815859E-03 + progress = 0.128502 +RE_044 = 7.0075389598E-03 - progress =-0.041242 +RE_045 = 8.0526111003E-03 - progress =-0.149135 +RE_046 = 6.3916182750E-03 + progress = 0.206268 +RE_047 = 4.3489631934E-03 + progress = 0.319583 +RE_048 = 4.3901401778E-03 - progress =-0.009468 +RE_049 = 4.1374206753E-03 + progress = 0.057565 +RE_050 = 4.0840109701E-03 + progress = 0.012909 +RE_051 = 3.8905029090E-03 + progress = 0.047382 +RE_052 = 3.4370634901E-03 + progress = 0.116550 +RE_053 = 3.6306363646E-03 - progress =-0.056319 +RE_054 = 4.0012466500E-03 - progress =-0.102079 +RE_055 = 2.9398772562E-03 + progress = 0.265260 +RE_056 = 2.4762561213E-03 + progress = 0.157701 +RE_057 = 2.1153593906E-03 + progress = 0.145743 +RE_058 = 1.8486619669E-03 + progress = 0.126077 +RE_059 = 1.6638990259E-03 + progress = 0.099944 +RE_060 = 1.3952960901E-03 + progress = 0.161430 +RE_061 = 1.2541923192E-03 + progress = 0.101128 +RE_062 = 1.1775850950E-03 + progress = 0.061081 +RE_063 = 1.0840283021E-03 + progress = 0.079448 +RE_064 = 9.5783833622E-04 + progress = 0.116408 +RE_065 = 8.3561004263E-04 + progress = 0.127608 +RE_066 = 8.2077722859E-04 + progress = 0.017751 +RE_067 = 7.9195904008E-04 + progress = 0.035111 +RE_068 = 6.7457046045E-04 + progress = 0.148226 +RE_069 = 6.5847414828E-04 + progress = 0.023862 +RE_070 = 6.5914046410E-04 - progress =-0.001012 +RE_071 = 6.4125638687E-04 + progress = 0.027132 +RE_072 = 6.3482145709E-04 + progress = 0.010035 +RE_073 = 6.1225964358E-04 + progress = 0.035540 +RE_074 = 6.1562955619E-04 - progress =-0.005504 +RE_075 = 5.8985367632E-04 + progress = 0.041869 +RE_076 = 3.9361538565E-04 + progress = 0.332690 +RE_077 = 2.8436972289E-04 + progress = 0.277544 +RE_078 = 2.3680165347E-04 + progress = 0.167275 +RE_079 = 2.0438670062E-04 + progress = 0.136887 +RE_080 = 1.9386720267E-04 + progress = 0.051469 +RE_081 = 1.7197063985E-04 + progress = 0.112946 +RE_082 = 1.3276565672E-04 + progress = 0.227975 +RE_083 = 1.2950155200E-04 + progress = 0.024585 +RE_084 = 1.2692296320E-04 + progress = 0.019912 +RE_085 = 1.1468983908E-04 + progress = 0.096382 +RE_086 = 9.4289471430E-05 + progress = 0.177874 +RE_087 = 8.3635432652E-05 + progress = 0.112993 +RE_088 = 7.9904771748E-05 + progress = 0.044606 +RE_089 = 7.3910082223E-05 + progress = 0.075023 +RE_090 = 5.8865578785E-05 + progress = 0.203551 +RE_091 = 5.2514230791E-05 + progress = 0.107896 +RE_092 = 4.9882944907E-05 + progress = 0.050106 +RE_093 = 4.5647542194E-05 + progress = 0.084907 +RE_094 = 4.2978440175E-05 + progress = 0.058472 +RE_095 = 4.1885642733E-05 + progress = 0.025427 +RE_096 = 3.8343090667E-05 + progress = 0.084577 +RE_097 = 3.7834134306E-05 + progress = 0.013274 +RE_098 = 3.6160971429E-05 + progress = 0.044224 +RE_099 = 2.9878782873E-05 + progress = 0.173728 +RE_100 = 2.3521094478E-05 + progress = 0.212783 +RE_101 = 2.4151996397E-05 - progress =-0.026823 +RE_102 = 2.0052830075E-05 + progress = 0.169724 +RE_103 = 1.9362806995E-05 + progress = 0.034410 +RE_104 = 1.9752950830E-05 - progress =-0.020149 +RE_105 = 1.7458932911E-05 + progress = 0.116135 +RE_106 = 1.4778387696E-05 + progress = 0.153534 +RE_107 = 1.3833650616E-05 + progress = 0.063927 +RE_108 = 1.3251203698E-05 + progress = 0.042104 +RE_109 = 1.2076611868E-05 + progress = 0.088640 +RE_110 = 1.1202010359E-05 + progress = 0.072421 +RE_111 = 1.0015653504E-05 + progress = 0.105906 +RE_112 = 7.8440708829E-06 + progress = 0.216819 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 112 +Total number of matrix-vector products: 112 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4525 +--Everything below is processor times-- +Total time: 0.4458 + Initialization time: 0.1206 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1136 + make particle: 0.0002 + Internal fields: 0.3244 + one solution: 0.3244 + matvec products: 0.3078 + incident beam: 0.0015 + init solver: 0.0037 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/18.75_56.25/CrossSec-Y b/examples/EELS-sphere/scan/18.75_56.25/CrossSec-Y new file mode 100644 index 00000000..2cfcd8d4 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_56.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.29001038e-23 +Qext = 7.229705247e-28 +Cabs = 1.224254133e-23 +Qabs = 6.86118241e-28 +Cenh = 1.2900103802E-23 +Crad = 6.5756247193E-25 + +EELS and Cathodoluminescence + +Peels = 2.5803315319E-02 +Pcl = 1.3152833547E-03 diff --git a/examples/EELS-sphere/scan/18.75_56.25/log b/examples/EELS-sphere/scan/18.75_56.25/log new file mode 100644 index 00000000..e0dc069f --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_56.25/log @@ -0,0 +1,175 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/18.75_56.25 -beam electron 100 18.75 56.25 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (18.75,56.25,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.6622997788E-01 + progress = 0.033770 +RE_002 = 8.6747646548E-01 + progress = 0.102205 +RE_003 = 8.5801639284E-01 + progress = 0.010905 +RE_004 = 6.4617262028E-01 + progress = 0.246899 +RE_005 = 6.8683637877E-01 - progress =-0.062930 +RE_006 = 4.9884629954E-01 + progress = 0.273704 +RE_007 = 3.8624550034E-01 + progress = 0.225722 +RE_008 = 3.6248092780E-01 + progress = 0.061527 +RE_009 = 3.5207007354E-01 + progress = 0.028721 +RE_010 = 3.0239296316E-01 + progress = 0.141100 +RE_011 = 2.7834075232E-01 + progress = 0.079540 +RE_012 = 2.7587017109E-01 + progress = 0.008876 +RE_013 = 2.8166642767E-01 - progress =-0.021011 +RE_014 = 2.1973596243E-01 + progress = 0.219872 +RE_015 = 2.2025942005E-01 - progress =-0.002382 +RE_016 = 2.0675563234E-01 + progress = 0.061309 +RE_017 = 1.5351411568E-01 + progress = 0.257509 +RE_018 = 1.4106395152E-01 + progress = 0.081101 +RE_019 = 1.4662976673E-01 - progress =-0.039456 +RE_020 = 1.2697372594E-01 + progress = 0.134052 +RE_021 = 9.7272556065E-02 + progress = 0.233916 +RE_022 = 9.9293949940E-02 - progress =-0.020781 +RE_023 = 8.2188696417E-02 + progress = 0.172269 +RE_024 = 6.8532998427E-02 + progress = 0.166151 +RE_025 = 6.2033900854E-02 + progress = 0.094832 +RE_026 = 5.8787623745E-02 + progress = 0.052331 +RE_027 = 5.2518041912E-02 + progress = 0.106648 +RE_028 = 5.4243030070E-02 - progress =-0.032846 +RE_029 = 5.3772110024E-02 -+ progress = 0.008682 +RE_030 = 5.3219993365E-02 -+ progress = 0.010268 +RE_031 = 5.1491252251E-02 + progress = 0.032483 +RE_032 = 4.2805985918E-02 + progress = 0.168675 +RE_033 = 3.2247436609E-02 + progress = 0.246661 +RE_034 = 3.1570762803E-02 + progress = 0.020984 +RE_035 = 3.2332815077E-02 - progress =-0.024138 +RE_036 = 2.6311160334E-02 + progress = 0.186240 +RE_037 = 1.8573505429E-02 + progress = 0.294083 +RE_038 = 1.6516556826E-02 + progress = 0.110746 +RE_039 = 1.5143921260E-02 + progress = 0.083107 +RE_040 = 1.5732124625E-02 - progress =-0.038841 +RE_041 = 1.5852158765E-02 - progress =-0.007630 +RE_042 = 1.5616030865E-02 -+ progress = 0.014896 +RE_043 = 1.2742628066E-02 + progress = 0.184003 +RE_044 = 1.0617167850E-02 + progress = 0.166799 +RE_045 = 9.8976201685E-03 + progress = 0.067772 +RE_046 = 1.0799125076E-02 - progress =-0.091083 +RE_047 = 1.0605500481E-02 -+ progress = 0.017930 +RE_048 = 8.1839641862E-03 + progress = 0.228328 +RE_049 = 8.0506773132E-03 + progress = 0.016286 +RE_050 = 8.4029976634E-03 - progress =-0.043763 +RE_051 = 6.8890440167E-03 + progress = 0.180168 +RE_052 = 5.3353518843E-03 + progress = 0.225531 +RE_053 = 4.9087705566E-03 + progress = 0.079954 +RE_054 = 3.5127673302E-03 + progress = 0.284390 +RE_055 = 2.9496593904E-03 + progress = 0.160303 +RE_056 = 2.6660324035E-03 + progress = 0.096156 +RE_057 = 2.3460362763E-03 + progress = 0.120027 +RE_058 = 2.2334644764E-03 + progress = 0.047984 +RE_059 = 2.1135508069E-03 + progress = 0.053690 +RE_060 = 1.9691149661E-03 + progress = 0.068338 +RE_061 = 1.7798348790E-03 + progress = 0.096124 +RE_062 = 1.6616516382E-03 + progress = 0.066401 +RE_063 = 1.3282673779E-03 + progress = 0.200634 +RE_064 = 1.3166998337E-03 + progress = 0.008709 +RE_065 = 1.1666142718E-03 + progress = 0.113986 +RE_066 = 1.1128152014E-03 + progress = 0.046116 +RE_067 = 8.8069382533E-04 + progress = 0.208589 +RE_068 = 7.7780578973E-04 + progress = 0.116826 +RE_069 = 7.4885291715E-04 + progress = 0.037224 +RE_070 = 6.6996443803E-04 + progress = 0.105346 +RE_071 = 5.6108621413E-04 + progress = 0.162513 +RE_072 = 5.2680477409E-04 + progress = 0.061098 +RE_073 = 4.8394462544E-04 + progress = 0.081359 +RE_074 = 4.3343637168E-04 + progress = 0.104368 +RE_075 = 3.7601899469E-04 + progress = 0.132470 +RE_076 = 3.5572871706E-04 + progress = 0.053961 +RE_077 = 3.2385240348E-04 + progress = 0.089608 +RE_078 = 2.8507195030E-04 + progress = 0.119747 +RE_079 = 2.7159116324E-04 + progress = 0.047289 +RE_080 = 2.5893632807E-04 + progress = 0.046595 +RE_081 = 2.3719934294E-04 + progress = 0.083947 +RE_082 = 2.1413795196E-04 + progress = 0.097224 +RE_083 = 2.1105410477E-04 + progress = 0.014401 +RE_084 = 2.1001043811E-04 + progress = 0.004945 +RE_085 = 1.8803641679E-04 + progress = 0.104633 +RE_086 = 1.8929729061E-04 - progress =-0.006705 +RE_087 = 1.8912388541E-04 -+ progress = 0.000916 +RE_088 = 1.9187543423E-04 - progress =-0.014549 +RE_089 = 1.8668698063E-04 + progress = 0.027041 +RE_090 = 1.6861788461E-04 + progress = 0.096788 +RE_091 = 1.1199961677E-04 + progress = 0.335779 +RE_092 = 1.1021780458E-04 + progress = 0.015909 +RE_093 = 1.0109558073E-04 + progress = 0.082765 +RE_094 = 7.9573140396E-05 + progress = 0.212892 +RE_095 = 6.8670477279E-05 + progress = 0.137014 +RE_096 = 6.2247219066E-05 + progress = 0.093537 +RE_097 = 5.2349331861E-05 + progress = 0.159009 +RE_098 = 5.4247510591E-05 - progress =-0.036260 +RE_099 = 4.5660501010E-05 + progress = 0.158293 +RE_100 = 3.9321719200E-05 + progress = 0.138824 +RE_101 = 3.7600482047E-05 + progress = 0.043773 +RE_102 = 3.3497023321E-05 + progress = 0.109133 +RE_103 = 2.5578502534E-05 + progress = 0.236395 +RE_104 = 2.5204559477E-05 + progress = 0.014619 +RE_105 = 2.4881205457E-05 + progress = 0.012829 +RE_106 = 1.9858235116E-05 + progress = 0.201878 +RE_107 = 1.9083443154E-05 + progress = 0.039016 +RE_108 = 1.9339864043E-05 - progress =-0.013437 +RE_109 = 1.5203497558E-05 + progress = 0.213878 +RE_110 = 1.2761185305E-05 + progress = 0.160641 +RE_111 = 1.1860360306E-05 + progress = 0.070591 +RE_112 = 9.9857448503E-06 + progress = 0.158057 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 112 +Total number of matrix-vector products: 112 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4690 +--Everything below is processor times-- +Total time: 0.4590 + Initialization time: 0.1355 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1281 + make particle: 0.0002 + Internal fields: 0.3226 + one solution: 0.3226 + matvec products: 0.3043 + incident beam: 0.0012 + init solver: 0.0046 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/18.75_65.625/CrossSec-Y b/examples/EELS-sphere/scan/18.75_65.625/CrossSec-Y new file mode 100644 index 00000000..8f0a447b --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_65.625/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.704781348e-23 +Qext = 9.554238359e-28 +Cabs = 1.623046144e-23 +Qabs = 9.096163414e-28 +Cenh = 1.7047813483E-23 +Crad = 8.1735204274E-25 + +EELS and Cathodoluminescence + +Peels = 3.4099733890E-02 +Pcl = 1.6349009907E-03 diff --git a/examples/EELS-sphere/scan/18.75_65.625/log b/examples/EELS-sphere/scan/18.75_65.625/log new file mode 100644 index 00000000..c5ef6ecd --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_65.625/log @@ -0,0 +1,183 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/18.75_65.625 -beam electron 100 18.75 65.625 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (18.75,65.625,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.9513223063E-01 + progress = 0.104868 +RE_002 = 7.9672053859E-01 + progress = 0.109941 +RE_003 = 8.0211500544E-01 - progress =-0.006771 +RE_004 = 8.0414874151E-01 - progress =-0.002535 +RE_005 = 7.3676118195E-01 + progress = 0.083800 +RE_006 = 7.0830033835E-01 + progress = 0.038630 +RE_007 = 6.5642876743E-01 + progress = 0.073234 +RE_008 = 4.7928914902E-01 + progress = 0.269854 +RE_009 = 4.9660353869E-01 - progress =-0.036125 +RE_010 = 4.0422620972E-01 + progress = 0.186018 +RE_011 = 4.0242664535E-01 + progress = 0.004452 +RE_012 = 4.0854582874E-01 - progress =-0.015206 +RE_013 = 3.4454219981E-01 + progress = 0.156662 +RE_014 = 3.2542119191E-01 + progress = 0.055497 +RE_015 = 2.9148644656E-01 + progress = 0.104279 +RE_016 = 2.7722539775E-01 + progress = 0.048925 +RE_017 = 2.2535192989E-01 + progress = 0.187117 +RE_018 = 2.0770787551E-01 + progress = 0.078296 +RE_019 = 2.1321412637E-01 - progress =-0.026510 +RE_020 = 1.8504034954E-01 + progress = 0.132138 +RE_021 = 1.9016516967E-01 - progress =-0.027696 +RE_022 = 1.8285326099E-01 + progress = 0.038450 +RE_023 = 1.6727465228E-01 + progress = 0.085197 +RE_024 = 1.6695958209E-01 + progress = 0.001884 +RE_025 = 1.3334138489E-01 + progress = 0.201355 +RE_026 = 1.3703272295E-01 - progress =-0.027683 +RE_027 = 1.2823323098E-01 + progress = 0.064215 +RE_028 = 1.2906629805E-01 - progress =-0.006496 +RE_029 = 1.2616192735E-01 + progress = 0.022503 +RE_030 = 1.2136298925E-01 + progress = 0.038038 +RE_031 = 1.2224141595E-01 - progress =-0.007238 +RE_032 = 9.6782862844E-02 + progress = 0.208265 +RE_033 = 9.6104970158E-02 + progress = 0.007004 +RE_034 = 7.6751783217E-02 + progress = 0.201376 +RE_035 = 7.8959752639E-02 - progress =-0.028768 +RE_036 = 7.6684053543E-02 + progress = 0.028821 +RE_037 = 6.7171594370E-02 + progress = 0.124047 +RE_038 = 6.8646738410E-02 - progress =-0.021961 +RE_039 = 6.1796341229E-02 + progress = 0.099792 +RE_040 = 5.0107660706E-02 + progress = 0.189148 +RE_041 = 3.9817379054E-02 + progress = 0.205363 +RE_042 = 2.9413770680E-02 + progress = 0.261283 +RE_043 = 2.6253647131E-02 + progress = 0.107437 +RE_044 = 2.2833922848E-02 + progress = 0.130257 +RE_045 = 2.3972591704E-02 - progress =-0.049867 +RE_046 = 2.3138757930E-02 -+ progress = 0.034783 +RE_047 = 2.0698336150E-02 + progress = 0.105469 +RE_048 = 1.5497862620E-02 + progress = 0.251251 +RE_049 = 1.2666613443E-02 + progress = 0.182686 +RE_050 = 1.0278687909E-02 + progress = 0.188521 +RE_051 = 7.4096078837E-03 + progress = 0.279129 +RE_052 = 8.4230342696E-03 - progress =-0.136772 +RE_053 = 6.7254528694E-03 + progress = 0.201540 +RE_054 = 6.4313674845E-03 + progress = 0.043727 +RE_055 = 6.0419755205E-03 + progress = 0.060546 +RE_056 = 5.1446733256E-03 + progress = 0.148511 +RE_057 = 5.0063455374E-03 + progress = 0.026888 +RE_058 = 4.9660087775E-03 + progress = 0.008057 +RE_059 = 4.0849732185E-03 + progress = 0.177413 +RE_060 = 4.0586192095E-03 + progress = 0.006451 +RE_061 = 3.4182522645E-03 + progress = 0.157780 +RE_062 = 3.0994656425E-03 + progress = 0.093260 +RE_063 = 3.0817530693E-03 + progress = 0.005715 +RE_064 = 3.0091107963E-03 + progress = 0.023572 +RE_065 = 2.9001348280E-03 + progress = 0.036215 +RE_066 = 2.9955885196E-03 - progress =-0.032914 +RE_067 = 2.9819169181E-03 -+ progress = 0.004564 +RE_068 = 3.0616858649E-03 - progress =-0.026751 +RE_069 = 2.9534481976E-03 -+ progress = 0.035352 +RE_070 = 2.9468883519E-03 -+ progress = 0.002221 +RE_071 = 2.5466764673E-03 + progress = 0.135808 +RE_072 = 2.5756632769E-03 - progress =-0.011382 +RE_073 = 1.8467613057E-03 + progress = 0.282996 +RE_074 = 1.9118468921E-03 - progress =-0.035243 +RE_075 = 1.2505818362E-03 + progress = 0.345878 +RE_076 = 1.2634794175E-03 - progress =-0.010313 +RE_077 = 1.1610074735E-03 + progress = 0.081103 +RE_078 = 1.1439586806E-03 + progress = 0.014684 +RE_079 = 1.0203612700E-03 + progress = 0.108044 +RE_080 = 9.6719438708E-04 + progress = 0.052106 +RE_081 = 8.9993838513E-04 + progress = 0.069537 +RE_082 = 6.7732869371E-04 + progress = 0.247361 +RE_083 = 6.4365777585E-04 + progress = 0.049711 +RE_084 = 5.1861624891E-04 + progress = 0.194267 +RE_085 = 4.3778750483E-04 + progress = 0.155855 +RE_086 = 3.3285662866E-04 + progress = 0.239684 +RE_087 = 2.5081775102E-04 + progress = 0.246469 +RE_088 = 2.5420123224E-04 - progress =-0.013490 +RE_089 = 2.1060302770E-04 + progress = 0.171511 +RE_090 = 1.5555249516E-04 + progress = 0.261395 +RE_091 = 1.5012413419E-04 + progress = 0.034897 +RE_092 = 1.3103776342E-04 + progress = 0.127137 +RE_093 = 1.3262068362E-04 - progress =-0.012080 +RE_094 = 1.1931857851E-04 + progress = 0.100302 +RE_095 = 1.2332686118E-04 - progress =-0.033593 +RE_096 = 1.1386933813E-04 + progress = 0.076687 +RE_097 = 1.1322574483E-04 + progress = 0.005652 +RE_098 = 1.0735053258E-04 + progress = 0.051889 +RE_099 = 1.0593991650E-04 + progress = 0.013140 +RE_100 = 1.0600533808E-04 - progress =-0.000618 +RE_101 = 1.0342102007E-04 + progress = 0.024379 +RE_102 = 1.0350299475E-04 - progress =-0.000793 +RE_103 = 9.9161147683E-05 + progress = 0.041949 +RE_104 = 9.8107733452E-05 + progress = 0.010623 +RE_105 = 9.4205894019E-05 + progress = 0.039771 +RE_106 = 8.9212026852E-05 + progress = 0.053010 +RE_107 = 8.3371517488E-05 + progress = 0.065468 +RE_108 = 8.0962890806E-05 + progress = 0.028890 +RE_109 = 7.7873536190E-05 + progress = 0.038158 +RE_110 = 5.6035654914E-05 + progress = 0.280428 +RE_111 = 3.5039102177E-05 + progress = 0.374700 +RE_112 = 2.9131442792E-05 + progress = 0.168602 +RE_113 = 2.2497390705E-05 + progress = 0.227728 +RE_114 = 2.1324050545E-05 + progress = 0.052154 +RE_115 = 2.0152654628E-05 + progress = 0.054933 +RE_116 = 1.9994348773E-05 + progress = 0.007855 +RE_117 = 1.6974664968E-05 + progress = 0.151027 +RE_118 = 1.5770032382E-05 + progress = 0.070967 +RE_119 = 1.0441503345E-05 + progress = 0.337890 +RE_120 = 9.0451619113E-06 + progress = 0.133730 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 120 +Total number of matrix-vector products: 120 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4968 +--Everything below is processor times-- +Total time: 0.4888 + Initialization time: 0.1225 + init interaction: 0.0000 + init Dmatrix: 0.0062 + FFT setup: 0.1155 + make particle: 0.0002 + Internal fields: 0.3653 + one solution: 0.3653 + matvec products: 0.3464 + incident beam: 0.0015 + init solver: 0.0034 + one iteration: 0.0035 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/18.75_75.0/CrossSec-Y b/examples/EELS-sphere/scan/18.75_75.0/CrossSec-Y new file mode 100644 index 00000000..4426828f --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_75.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.346643364e-23 +Qext = 7.547097872e-28 +Cabs = 1.275260759e-23 +Qabs = 7.147042803e-28 +Cenh = 1.3466433641E-23 +Crad = 7.1382604791E-25 + +EELS and Cathodoluminescence + +Peels = 2.6936111430E-02 +Pcl = 1.4278240610E-03 diff --git a/examples/EELS-sphere/scan/18.75_75.0/log b/examples/EELS-sphere/scan/18.75_75.0/log new file mode 100644 index 00000000..c36af598 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_75.0/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/18.75_75.0 -beam electron 100 18.75 75.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (18.75,75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.2898962948E-01 + progress = 0.071010 +RE_002 = 8.8015278521E-01 + progress = 0.052570 +RE_003 = 8.9359643812E-01 - progress =-0.015274 +RE_004 = 8.7621691153E-01 + progress = 0.019449 +RE_005 = 8.4784900561E-01 + progress = 0.032375 +RE_006 = 7.1768819059E-01 + progress = 0.153519 +RE_007 = 6.7089457992E-01 + progress = 0.065200 +RE_008 = 6.5842670398E-01 + progress = 0.018584 +RE_009 = 6.3694219670E-01 + progress = 0.032630 +RE_010 = 5.0494160111E-01 + progress = 0.207241 +RE_011 = 4.5110366609E-01 + progress = 0.106622 +RE_012 = 4.0085606576E-01 + progress = 0.111388 +RE_013 = 3.7184706416E-01 + progress = 0.072368 +RE_014 = 3.4414342461E-01 + progress = 0.074503 +RE_015 = 3.0750400585E-01 + progress = 0.106466 +RE_016 = 2.9857988145E-01 + progress = 0.029021 +RE_017 = 2.9393282520E-01 + progress = 0.015564 +RE_018 = 2.7608169500E-01 + progress = 0.060732 +RE_019 = 2.4331469284E-01 + progress = 0.118686 +RE_020 = 2.3084773144E-01 + progress = 0.051238 +RE_021 = 2.2218862955E-01 + progress = 0.037510 +RE_022 = 2.2029900066E-01 + progress = 0.008505 +RE_023 = 2.2388110597E-01 - progress =-0.016260 +RE_024 = 2.1832138219E-01 + progress = 0.024833 +RE_025 = 2.1995307736E-01 - progress =-0.007474 +RE_026 = 2.0396044819E-01 + progress = 0.072709 +RE_027 = 1.9281565297E-01 + progress = 0.054642 +RE_028 = 1.7841734555E-01 + progress = 0.074674 +RE_029 = 1.6304664886E-01 + progress = 0.086150 +RE_030 = 1.5172024184E-01 + progress = 0.069467 +RE_031 = 1.3610325765E-01 + progress = 0.102933 +RE_032 = 1.3255367199E-01 + progress = 0.026080 +RE_033 = 1.3234990976E-01 + progress = 0.001537 +RE_034 = 1.3424313170E-01 - progress =-0.014305 +RE_035 = 1.1713932485E-01 + progress = 0.127409 +RE_036 = 8.7675645101E-02 + progress = 0.251527 +RE_037 = 7.6677755140E-02 + progress = 0.125438 +RE_038 = 5.9024715971E-02 + progress = 0.230224 +RE_039 = 5.6154749492E-02 + progress = 0.048623 +RE_040 = 4.3496402320E-02 + progress = 0.225419 +RE_041 = 3.6139113508E-02 + progress = 0.169147 +RE_042 = 3.1837699236E-02 + progress = 0.119024 +RE_043 = 2.9321655116E-02 + progress = 0.079027 +RE_044 = 2.7913524087E-02 + progress = 0.048024 +RE_045 = 2.6930884706E-02 + progress = 0.035203 +RE_046 = 2.6317600023E-02 + progress = 0.022773 +RE_047 = 2.3992255994E-02 + progress = 0.088357 +RE_048 = 2.3943214863E-02 + progress = 0.002044 +RE_049 = 2.2785556866E-02 + progress = 0.048350 +RE_050 = 2.2808071810E-02 - progress =-0.000988 +RE_051 = 2.1747260769E-02 + progress = 0.046510 +RE_052 = 2.0539920881E-02 + progress = 0.055517 +RE_053 = 1.7570434220E-02 + progress = 0.144571 +RE_054 = 1.5436473028E-02 + progress = 0.121452 +RE_055 = 1.3811101780E-02 + progress = 0.105294 +RE_056 = 1.4059406382E-02 - progress =-0.017979 +RE_057 = 1.3082416292E-02 + progress = 0.069490 +RE_058 = 1.3059862353E-02 + progress = 0.001724 +RE_059 = 1.2924796091E-02 + progress = 0.010342 +RE_060 = 1.2662199698E-02 + progress = 0.020317 +RE_061 = 1.2251391310E-02 + progress = 0.032444 +RE_062 = 1.1935280418E-02 + progress = 0.025802 +RE_063 = 1.0519815872E-02 + progress = 0.118595 +RE_064 = 8.4456808919E-03 + progress = 0.197165 +RE_065 = 7.8305578754E-03 + progress = 0.072833 +RE_066 = 6.3844567116E-03 + progress = 0.184674 +RE_067 = 5.1786005042E-03 + progress = 0.188874 +RE_068 = 4.9406555303E-03 + progress = 0.045948 +RE_069 = 4.6495483484E-03 + progress = 0.058921 +RE_070 = 3.5455256759E-03 + progress = 0.237447 +RE_071 = 3.3177861637E-03 + progress = 0.064233 +RE_072 = 3.0576578231E-03 + progress = 0.078404 +RE_073 = 3.1080913552E-03 - progress =-0.016494 +RE_074 = 3.0703281408E-03 -+ progress = 0.012150 +RE_075 = 2.9038194838E-03 + progress = 0.054232 +RE_076 = 2.8068852379E-03 + progress = 0.033382 +RE_077 = 2.6234596742E-03 + progress = 0.065348 +RE_078 = 2.5571115833E-03 + progress = 0.025290 +RE_079 = 2.4280551978E-03 + progress = 0.050470 +RE_080 = 2.2797003719E-03 + progress = 0.061100 +RE_081 = 2.1243268470E-03 + progress = 0.068155 +RE_082 = 1.8140375970E-03 + progress = 0.146065 +RE_083 = 1.5537823259E-03 + progress = 0.143467 +RE_084 = 1.1622660790E-03 + progress = 0.251976 +RE_085 = 9.6277915247E-04 + progress = 0.171636 +RE_086 = 8.7115132838E-04 + progress = 0.095170 +RE_087 = 7.9307265567E-04 + progress = 0.089627 +RE_088 = 7.5785574014E-04 + progress = 0.044406 +RE_089 = 3.8435472799E-04 + progress = 0.492839 +RE_090 = 3.9022876294E-04 - progress =-0.015283 +RE_091 = 3.7510230052E-04 + progress = 0.038763 +RE_092 = 3.9576910543E-04 - progress =-0.055096 +RE_093 = 4.0384902177E-04 - progress =-0.020416 +RE_094 = 4.2276486623E-04 - progress =-0.046839 +RE_095 = 3.7763248045E-04 -+ progress = 0.106755 +RE_096 = 3.9423197528E-04 - progress =-0.043957 +RE_097 = 3.0480404821E-04 + progress = 0.226841 +RE_098 = 2.5573316864E-04 + progress = 0.160992 +RE_099 = 2.3099735485E-04 + progress = 0.096725 +RE_100 = 1.9636967046E-04 + progress = 0.149905 +RE_101 = 1.5804154359E-04 + progress = 0.195184 +RE_102 = 1.5517768086E-04 + progress = 0.018121 +RE_103 = 1.5983780874E-04 - progress =-0.030031 +RE_104 = 1.5624705383E-04 -+ progress = 0.022465 +RE_105 = 1.4707656405E-04 + progress = 0.058692 +RE_106 = 1.3091685169E-04 + progress = 0.109873 +RE_107 = 1.2167641324E-04 + progress = 0.070582 +RE_108 = 9.6080276705E-05 + progress = 0.210362 +RE_109 = 9.3006825724E-05 + progress = 0.031988 +RE_110 = 4.8831168943E-05 + progress = 0.474972 +RE_111 = 3.4993122831E-05 + progress = 0.283386 +RE_112 = 3.4731909940E-05 + progress = 0.007465 +RE_113 = 3.5426890489E-05 - progress =-0.020010 +RE_114 = 3.5220763766E-05 -+ progress = 0.005818 +RE_115 = 3.5255738920E-05 - progress =-0.000993 +RE_116 = 3.3342927056E-05 + progress = 0.054255 +RE_117 = 2.2754852366E-05 + progress = 0.317551 +RE_118 = 2.1357507979E-05 + progress = 0.061409 +RE_119 = 1.8598064734E-05 + progress = 0.129202 +RE_120 = 1.4595170386E-05 + progress = 0.215232 +RE_121 = 1.3663702774E-05 + progress = 0.063820 +RE_122 = 1.3118222062E-05 + progress = 0.039922 +RE_123 = 1.1718402689E-05 + progress = 0.106708 +RE_124 = 1.0356328598E-05 + progress = 0.116234 +RE_125 = 8.6175282235E-06 + progress = 0.167897 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5087 +--Everything below is processor times-- +Total time: 0.4983 + Initialization time: 0.1328 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1255 + make particle: 0.0003 + Internal fields: 0.3648 + one solution: 0.3648 + matvec products: 0.3467 + incident beam: 0.0012 + init solver: 0.0024 + one iteration: 0.0028 + matvec products: 0.0027 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/18.75_84.375/CrossSec-Y b/examples/EELS-sphere/scan/18.75_84.375/CrossSec-Y new file mode 100644 index 00000000..5270cef6 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_84.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.936537892e-24 +Qext = 2.766622226e-28 +Cabs = 4.568445322e-24 +Qabs = 2.560329252e-28 +Cenh = 4.9365378923E-24 +Crad = 3.6809257016E-25 + +EELS and Cathodoluminescence + +Peels = 9.8742650273E-03 +Pcl = 7.3627381611E-04 diff --git a/examples/EELS-sphere/scan/18.75_84.375/log b/examples/EELS-sphere/scan/18.75_84.375/log new file mode 100644 index 00000000..7d44886a --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_84.375/log @@ -0,0 +1,190 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/18.75_84.375 -beam electron 100 18.75 84.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (18.75,84.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.2316617226E-01 + progress = 0.176834 +RE_002 = 7.7762828341E-01 + progress = 0.055320 +RE_003 = 8.3027464391E-01 - progress =-0.067701 +RE_004 = 8.3840578276E-01 - progress =-0.009793 +RE_005 = 8.7594150147E-01 - progress =-0.044770 +RE_006 = 7.2852050532E-01 + progress = 0.168300 +RE_007 = 6.5854889135E-01 + progress = 0.096046 +RE_008 = 6.7416621186E-01 - progress =-0.023715 +RE_009 = 6.6357926942E-01 -+ progress = 0.015704 +RE_010 = 5.5510129420E-01 + progress = 0.163474 +RE_011 = 4.5957434150E-01 + progress = 0.172089 +RE_012 = 4.4418631294E-01 + progress = 0.033483 +RE_013 = 4.2470852742E-01 + progress = 0.043850 +RE_014 = 4.0933953128E-01 + progress = 0.036187 +RE_015 = 3.8558353275E-01 + progress = 0.058035 +RE_016 = 3.8270267403E-01 + progress = 0.007471 +RE_017 = 3.7898844875E-01 + progress = 0.009705 +RE_018 = 3.0108494000E-01 + progress = 0.205556 +RE_019 = 2.9584853218E-01 + progress = 0.017392 +RE_020 = 2.6236506491E-01 + progress = 0.113178 +RE_021 = 2.6273252617E-01 - progress =-0.001401 +RE_022 = 2.5472501987E-01 + progress = 0.030478 +RE_023 = 2.5077459536E-01 + progress = 0.015509 +RE_024 = 2.0917410442E-01 + progress = 0.165888 +RE_025 = 1.9012673007E-01 + progress = 0.091060 +RE_026 = 1.8648268477E-01 + progress = 0.019166 +RE_027 = 1.3609970761E-01 + progress = 0.270175 +RE_028 = 1.2836896330E-01 + progress = 0.056802 +RE_029 = 1.3199159448E-01 - progress =-0.028220 +RE_030 = 1.2143815166E-01 + progress = 0.079955 +RE_031 = 1.2673321678E-01 - progress =-0.043603 +RE_032 = 1.2112882837E-01 + progress = 0.044222 +RE_033 = 1.1515169963E-01 + progress = 0.049345 +RE_034 = 1.0886774243E-01 + progress = 0.054571 +RE_035 = 7.2907094228E-02 + progress = 0.330315 +RE_036 = 6.7187254281E-02 + progress = 0.078454 +RE_037 = 6.0382058227E-02 + progress = 0.101287 +RE_038 = 5.8257878348E-02 + progress = 0.035179 +RE_039 = 5.0876205482E-02 + progress = 0.126707 +RE_040 = 4.8967571415E-02 + progress = 0.037515 +RE_041 = 4.5788184386E-02 + progress = 0.064928 +RE_042 = 3.6003280416E-02 + progress = 0.213699 +RE_043 = 3.3978365904E-02 + progress = 0.056243 +RE_044 = 2.8423947787E-02 + progress = 0.163469 +RE_045 = 2.7261899022E-02 + progress = 0.040883 +RE_046 = 2.6057147876E-02 + progress = 0.044192 +RE_047 = 2.5840556381E-02 + progress = 0.008312 +RE_048 = 2.5421220309E-02 + progress = 0.016228 +RE_049 = 2.5251431929E-02 + progress = 0.006679 +RE_050 = 2.4470452498E-02 + progress = 0.030928 +RE_051 = 2.4839243344E-02 - progress =-0.015071 +RE_052 = 2.4001484649E-02 + progress = 0.033727 +RE_053 = 1.9422720982E-02 + progress = 0.190770 +RE_054 = 1.9117977585E-02 + progress = 0.015690 +RE_055 = 1.6847136163E-02 + progress = 0.118780 +RE_056 = 1.5443260906E-02 + progress = 0.083330 +RE_057 = 1.5527042572E-02 - progress =-0.005425 +RE_058 = 1.2280953873E-02 + progress = 0.209060 +RE_059 = 9.7486816800E-03 + progress = 0.206195 +RE_060 = 9.8453101434E-03 - progress =-0.009912 +RE_061 = 7.6711275688E-03 + progress = 0.220834 +RE_062 = 6.7327358263E-03 + progress = 0.122328 +RE_063 = 5.7971163717E-03 + progress = 0.138966 +RE_064 = 3.9988434086E-03 + progress = 0.310201 +RE_065 = 3.8605923067E-03 + progress = 0.034573 +RE_066 = 3.0848494915E-03 + progress = 0.200939 +RE_067 = 2.5359375972E-03 + progress = 0.177938 +RE_068 = 1.9033149061E-03 + progress = 0.249463 +RE_069 = 1.7479893040E-03 + progress = 0.081608 +RE_070 = 1.8406762020E-03 - progress =-0.053025 +RE_071 = 1.5713001936E-03 + progress = 0.146346 +RE_072 = 1.5722123242E-03 - progress =-0.000580 +RE_073 = 1.5429246849E-03 + progress = 0.018628 +RE_074 = 1.5843957680E-03 - progress =-0.026878 +RE_075 = 1.4749436258E-03 + progress = 0.069081 +RE_076 = 1.3492516419E-03 + progress = 0.085218 +RE_077 = 1.3328805110E-03 + progress = 0.012133 +RE_078 = 1.1346467763E-03 + progress = 0.148726 +RE_079 = 1.0986487447E-03 + progress = 0.031726 +RE_080 = 8.7122061270E-04 + progress = 0.207007 +RE_081 = 7.5641162304E-04 + progress = 0.131779 +RE_082 = 6.6085347621E-04 + progress = 0.126331 +RE_083 = 6.3104994414E-04 + progress = 0.045099 +RE_084 = 6.5234572235E-04 - progress =-0.033747 +RE_085 = 6.5497529745E-04 - progress =-0.004031 +RE_086 = 6.4362139917E-04 -+ progress = 0.017335 +RE_087 = 5.7610675922E-04 + progress = 0.104898 +RE_088 = 5.5553312187E-04 + progress = 0.035712 +RE_089 = 5.4997775396E-04 + progress = 0.010000 +RE_090 = 5.6165559369E-04 - progress =-0.021233 +RE_091 = 5.3938037154E-04 + progress = 0.039660 +RE_092 = 2.7134077016E-04 + progress = 0.496940 +RE_093 = 2.2686788664E-04 + progress = 0.163900 +RE_094 = 2.2890248265E-04 - progress =-0.008968 +RE_095 = 1.7546655775E-04 + progress = 0.233444 +RE_096 = 1.3952515514E-04 + progress = 0.204833 +RE_097 = 1.3239984493E-04 + progress = 0.051068 +RE_098 = 1.2730671802E-04 + progress = 0.038468 +RE_099 = 1.2519907530E-04 + progress = 0.016556 +RE_100 = 1.1100211248E-04 + progress = 0.113395 +RE_101 = 1.1495343648E-04 - progress =-0.035597 +RE_102 = 1.1418663181E-04 -+ progress = 0.006671 +RE_103 = 1.1830530374E-04 - progress =-0.036070 +RE_104 = 1.0120077479E-04 + progress = 0.144580 +RE_105 = 9.1685899512E-05 + progress = 0.094020 +RE_106 = 8.3365614517E-05 + progress = 0.090748 +RE_107 = 8.0479626218E-05 + progress = 0.034618 +RE_108 = 8.2733177630E-05 - progress =-0.028002 +RE_109 = 8.0908710888E-05 -+ progress = 0.022052 +RE_110 = 8.1948868325E-05 - progress =-0.012856 +RE_111 = 7.2926619114E-05 + progress = 0.110096 +RE_112 = 7.2935640209E-05 - progress =-0.000124 +RE_113 = 7.1943767282E-05 + progress = 0.013599 +RE_114 = 6.1012266655E-05 + progress = 0.151945 +RE_115 = 6.0723382028E-05 + progress = 0.004735 +RE_116 = 5.8985886996E-05 + progress = 0.028613 +RE_117 = 5.8644563812E-05 + progress = 0.005787 +RE_118 = 5.6836966014E-05 + progress = 0.030823 +RE_119 = 4.2401788836E-05 + progress = 0.253975 +RE_120 = 3.1706296563E-05 + progress = 0.252242 +RE_121 = 2.2974132422E-05 + progress = 0.275408 +RE_122 = 2.2213464900E-05 + progress = 0.033110 +RE_123 = 1.9180399256E-05 + progress = 0.136542 +RE_124 = 1.7598579344E-05 + progress = 0.082471 +RE_125 = 1.3251059179E-05 + progress = 0.247038 +RE_126 = 1.1635972353E-05 + progress = 0.121884 +RE_127 = 7.0005368406E-06 + progress = 0.398371 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 127 +Total number of matrix-vector products: 127 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5043 +--Everything below is processor times-- +Total time: 0.4986 + Initialization time: 0.1131 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.1054 + make particle: 0.0002 + Internal fields: 0.3846 + one solution: 0.3846 + matvec products: 0.3649 + incident beam: 0.0017 + init solver: 0.0035 + one iteration: 0.0035 + matvec products: 0.0034 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/18.75_9.375/CrossSec-Y b/examples/EELS-sphere/scan/18.75_9.375/CrossSec-Y new file mode 100644 index 00000000..4be639e5 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_9.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.209005946e-23 +Qext = 6.775725814e-28 +Cabs = 1.15254665e-23 +Qabs = 6.459306602e-28 +Cenh = 1.2090059462E-23 +Crad = 5.6459295849E-25 + +EELS and Cathodoluminescence + +Peels = 2.4183031495E-02 +Pcl = 1.1293219309E-03 diff --git a/examples/EELS-sphere/scan/18.75_9.375/log b/examples/EELS-sphere/scan/18.75_9.375/log new file mode 100644 index 00000000..b2087338 --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_9.375/log @@ -0,0 +1,181 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/18.75_9.375 -beam electron 100 18.75 9.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (18.75,9.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 4.0829404133E-01 + progress = 0.591706 +RE_002 = 3.7034065792E-01 + progress = 0.092956 +RE_003 = 3.8198038810E-01 - progress =-0.031430 +RE_004 = 3.7075130295E-01 -+ progress = 0.029397 +RE_005 = 3.7106757394E-01 - progress =-0.000853 +RE_006 = 3.8631995351E-01 - progress =-0.041104 +RE_007 = 3.4963239102E-01 + progress = 0.094967 +RE_008 = 2.9500283284E-01 + progress = 0.156249 +RE_009 = 2.3837785647E-01 + progress = 0.191947 +RE_010 = 2.2704692984E-01 + progress = 0.047533 +RE_011 = 2.0329226034E-01 + progress = 0.104624 +RE_012 = 2.0362678571E-01 - progress =-0.001646 +RE_013 = 1.7886308355E-01 + progress = 0.121613 +RE_014 = 1.7601177056E-01 + progress = 0.015941 +RE_015 = 1.3624146996E-01 + progress = 0.225953 +RE_016 = 1.2216345180E-01 + progress = 0.103331 +RE_017 = 1.2038295614E-01 + progress = 0.014575 +RE_018 = 1.0082058460E-01 + progress = 0.162501 +RE_019 = 9.6515939663E-02 + progress = 0.042696 +RE_020 = 8.2571364130E-02 + progress = 0.144480 +RE_021 = 7.9120142744E-02 + progress = 0.041797 +RE_022 = 7.5581916903E-02 + progress = 0.044720 +RE_023 = 7.1765034199E-02 + progress = 0.050500 +RE_024 = 6.4362616723E-02 + progress = 0.103148 +RE_025 = 5.3539536407E-02 + progress = 0.168158 +RE_026 = 5.2943669714E-02 + progress = 0.011129 +RE_027 = 4.5257519420E-02 + progress = 0.145176 +RE_028 = 4.2038007319E-02 + progress = 0.071138 +RE_029 = 2.8675694855E-02 + progress = 0.317863 +RE_030 = 2.9356898849E-02 - progress =-0.023755 +RE_031 = 2.8252585731E-02 + progress = 0.037617 +RE_032 = 2.8690681385E-02 - progress =-0.015506 +RE_033 = 2.9282157342E-02 - progress =-0.020616 +RE_034 = 2.3303292048E-02 + progress = 0.204181 +RE_035 = 2.0015372170E-02 + progress = 0.141093 +RE_036 = 1.9356787761E-02 + progress = 0.032904 +RE_037 = 1.6786867577E-02 + progress = 0.132766 +RE_038 = 1.5394174772E-02 + progress = 0.082963 +RE_039 = 1.4596873995E-02 + progress = 0.051792 +RE_040 = 1.3195278804E-02 + progress = 0.096020 +RE_041 = 1.3267381100E-02 - progress =-0.005464 +RE_042 = 1.3135436780E-02 + progress = 0.009945 +RE_043 = 1.0941334568E-02 + progress = 0.167037 +RE_044 = 1.0383688485E-02 + progress = 0.050967 +RE_045 = 9.6545006400E-03 + progress = 0.070224 +RE_046 = 9.4944169519E-03 + progress = 0.016581 +RE_047 = 9.3417010943E-03 + progress = 0.016085 +RE_048 = 7.9943914106E-03 + progress = 0.144225 +RE_049 = 8.0598259545E-03 - progress =-0.008185 +RE_050 = 7.2957099690E-03 + progress = 0.094806 +RE_051 = 6.8658108392E-03 + progress = 0.058925 +RE_052 = 6.7907255057E-03 + progress = 0.010936 +RE_053 = 6.7314132406E-03 + progress = 0.008734 +RE_054 = 6.2525000138E-03 + progress = 0.071146 +RE_055 = 5.9306498760E-03 + progress = 0.051475 +RE_056 = 5.8282894800E-03 + progress = 0.017260 +RE_057 = 5.5175913527E-03 + progress = 0.053309 +RE_058 = 5.5376633632E-03 - progress =-0.003638 +RE_059 = 5.4484597219E-03 + progress = 0.016109 +RE_060 = 5.4445321002E-03 + progress = 0.000721 +RE_061 = 3.9542609932E-03 + progress = 0.273719 +RE_062 = 3.5178250010E-03 + progress = 0.110371 +RE_063 = 3.4243650080E-03 + progress = 0.026568 +RE_064 = 3.3262811956E-03 + progress = 0.028643 +RE_065 = 3.2242668829E-03 + progress = 0.030669 +RE_066 = 2.7379727469E-03 + progress = 0.150823 +RE_067 = 2.2113346259E-03 + progress = 0.192346 +RE_068 = 1.8591244153E-03 + progress = 0.159275 +RE_069 = 1.7167385177E-03 + progress = 0.076588 +RE_070 = 1.6077375127E-03 + progress = 0.063493 +RE_071 = 1.4927429311E-03 + progress = 0.071526 +RE_072 = 1.5011949476E-03 - progress =-0.005662 +RE_073 = 1.4165029859E-03 + progress = 0.056416 +RE_074 = 8.6158342475E-04 + progress = 0.391753 +RE_075 = 7.9402325555E-04 + progress = 0.078414 +RE_076 = 8.1262872191E-04 - progress =-0.023432 +RE_077 = 7.4610412547E-04 + progress = 0.081863 +RE_078 = 5.5689844230E-04 + progress = 0.253592 +RE_079 = 5.4654408343E-04 + progress = 0.018593 +RE_080 = 5.3630262934E-04 + progress = 0.018739 +RE_081 = 5.4005204338E-04 - progress =-0.006991 +RE_082 = 5.2441385794E-04 + progress = 0.028957 +RE_083 = 5.0770612499E-04 + progress = 0.031860 +RE_084 = 5.0572905590E-04 + progress = 0.003894 +RE_085 = 4.5592714377E-04 + progress = 0.098475 +RE_086 = 4.1624779006E-04 + progress = 0.087030 +RE_087 = 4.0847320904E-04 + progress = 0.018678 +RE_088 = 3.6323970964E-04 + progress = 0.110738 +RE_089 = 3.5198845254E-04 + progress = 0.030975 +RE_090 = 3.3209260014E-04 + progress = 0.056524 +RE_091 = 2.7239635175E-04 + progress = 0.179758 +RE_092 = 2.6730652825E-04 + progress = 0.018685 +RE_093 = 2.1474631764E-04 + progress = 0.196629 +RE_094 = 2.0539414696E-04 + progress = 0.043550 +RE_095 = 1.6368236755E-04 + progress = 0.203082 +RE_096 = 1.6280369380E-04 + progress = 0.005368 +RE_097 = 1.2728223302E-04 + progress = 0.218186 +RE_098 = 9.9096252660E-05 + progress = 0.221445 +RE_099 = 8.7944182311E-05 + progress = 0.112538 +RE_100 = 7.9944991800E-05 + progress = 0.090958 +RE_101 = 6.7004840099E-05 + progress = 0.161863 +RE_102 = 6.0279250650E-05 + progress = 0.100375 +RE_103 = 5.6474466270E-05 + progress = 0.063119 +RE_104 = 5.5411440479E-05 + progress = 0.018823 +RE_105 = 5.3493721464E-05 + progress = 0.034609 +RE_106 = 4.4748210957E-05 + progress = 0.163487 +RE_107 = 4.2870314649E-05 + progress = 0.041966 +RE_108 = 3.4786517657E-05 + progress = 0.188564 +RE_109 = 3.3618261485E-05 + progress = 0.033584 +RE_110 = 2.5650936840E-05 + progress = 0.236994 +RE_111 = 2.1381931657E-05 + progress = 0.166427 +RE_112 = 2.0499012960E-05 + progress = 0.041293 +RE_113 = 1.9893297844E-05 + progress = 0.029549 +RE_114 = 1.9727912475E-05 + progress = 0.008314 +RE_115 = 1.9797042570E-05 - progress =-0.003504 +RE_116 = 1.8008010865E-05 + progress = 0.090369 +RE_117 = 1.1805140540E-05 + progress = 0.344451 +RE_118 = 9.6881472552E-06 + progress = 0.179328 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 118 +Total number of matrix-vector products: 118 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4921 +--Everything below is processor times-- +Total time: 0.4868 + Initialization time: 0.1131 + init interaction: 0.0000 + init Dmatrix: 0.0071 + FFT setup: 0.1051 + make particle: 0.0002 + Internal fields: 0.3730 + one solution: 0.3730 + matvec products: 0.3534 + incident beam: 0.0014 + init solver: 0.0039 + one iteration: 0.0032 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/18.75_93.75/CrossSec-Y b/examples/EELS-sphere/scan/18.75_93.75/CrossSec-Y new file mode 100644 index 00000000..22e7f1ed --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_93.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.181795715e-24 +Qext = 1.222760698e-28 +Cabs = 1.991470956e-24 +Qabs = 1.116095517e-28 +Cenh = 2.1817957152E-24 +Crad = 1.9032475904E-25 + +EELS and Cathodoluminescence + +Peels = 4.3641170386E-03 +Pcl = 3.8069536850E-04 diff --git a/examples/EELS-sphere/scan/18.75_93.75/log b/examples/EELS-sphere/scan/18.75_93.75/log new file mode 100644 index 00000000..f7361fcb --- /dev/null +++ b/examples/EELS-sphere/scan/18.75_93.75/log @@ -0,0 +1,191 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/18.75_93.75 -beam electron 100 18.75 93.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (18.75,93.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.1984629282E-01 + progress = 0.180154 +RE_002 = 7.5546976130E-01 + progress = 0.078523 +RE_003 = 8.1153024638E-01 - progress =-0.074206 +RE_004 = 8.1495525170E-01 - progress =-0.004220 +RE_005 = 7.7904983122E-01 -+ progress = 0.044058 +RE_006 = 7.2772680501E-01 + progress = 0.065879 +RE_007 = 6.8644878668E-01 + progress = 0.056722 +RE_008 = 6.5400954619E-01 + progress = 0.047257 +RE_009 = 6.0677020980E-01 + progress = 0.072230 +RE_010 = 5.4834949852E-01 + progress = 0.096281 +RE_011 = 4.5916459869E-01 + progress = 0.162642 +RE_012 = 4.3690879778E-01 + progress = 0.048470 +RE_013 = 4.2801361176E-01 + progress = 0.020359 +RE_014 = 4.2845715840E-01 - progress =-0.001036 +RE_015 = 4.2813105469E-01 -+ progress = 0.000761 +RE_016 = 4.0929956068E-01 + progress = 0.043985 +RE_017 = 4.0597701721E-01 + progress = 0.008118 +RE_018 = 3.4183735743E-01 + progress = 0.157988 +RE_019 = 3.1192230669E-01 + progress = 0.087513 +RE_020 = 2.6545954177E-01 + progress = 0.148956 +RE_021 = 2.5670131351E-01 + progress = 0.032993 +RE_022 = 2.5369043731E-01 + progress = 0.011729 +RE_023 = 2.3068433481E-01 + progress = 0.090686 +RE_024 = 1.9852062544E-01 + progress = 0.139427 +RE_025 = 1.8652099694E-01 + progress = 0.060445 +RE_026 = 1.8765512290E-01 - progress =-0.006080 +RE_027 = 1.5299962587E-01 + progress = 0.184677 +RE_028 = 1.2704413472E-01 + progress = 0.169644 +RE_029 = 9.0588696696E-02 + progress = 0.286951 +RE_030 = 8.9938426895E-02 + progress = 0.007178 +RE_031 = 9.3962628455E-02 - progress =-0.044744 +RE_032 = 9.6574396618E-02 - progress =-0.027796 +RE_033 = 8.9074725794E-02 + progress = 0.077657 +RE_034 = 8.0957902217E-02 + progress = 0.091124 +RE_035 = 6.8751518458E-02 + progress = 0.150774 +RE_036 = 6.2410748963E-02 + progress = 0.092227 +RE_037 = 4.6766878593E-02 + progress = 0.250660 +RE_038 = 4.2979257446E-02 + progress = 0.080989 +RE_039 = 3.9276248763E-02 + progress = 0.086158 +RE_040 = 3.6871774492E-02 + progress = 0.061220 +RE_041 = 3.6168835874E-02 + progress = 0.019064 +RE_042 = 3.5381214747E-02 + progress = 0.021776 +RE_043 = 3.3624470421E-02 + progress = 0.049652 +RE_044 = 3.2793427842E-02 + progress = 0.024715 +RE_045 = 3.1891964415E-02 + progress = 0.027489 +RE_046 = 3.0947341644E-02 + progress = 0.029619 +RE_047 = 2.6580039146E-02 + progress = 0.141120 +RE_048 = 2.3983279222E-02 + progress = 0.097696 +RE_049 = 2.0124343879E-02 + progress = 0.160901 +RE_050 = 1.8219743044E-02 + progress = 0.094642 +RE_051 = 1.8254096636E-02 - progress =-0.001886 +RE_052 = 1.5344989401E-02 + progress = 0.159367 +RE_053 = 1.2528651071E-02 + progress = 0.183535 +RE_054 = 1.2171510069E-02 + progress = 0.028506 +RE_055 = 1.2112136533E-02 + progress = 0.004878 +RE_056 = 1.2258352359E-02 - progress =-0.012072 +RE_057 = 1.2420248841E-02 - progress =-0.013207 +RE_058 = 1.1577822174E-02 + progress = 0.067827 +RE_059 = 1.0918568452E-02 + progress = 0.056941 +RE_060 = 9.6759111184E-03 + progress = 0.113811 +RE_061 = 8.8983255239E-03 + progress = 0.080363 +RE_062 = 7.7681893962E-03 + progress = 0.127005 +RE_063 = 6.7836967543E-03 + progress = 0.126734 +RE_064 = 4.6168822029E-03 + progress = 0.319415 +RE_065 = 4.5163923549E-03 + progress = 0.021766 +RE_066 = 2.7876978558E-03 + progress = 0.382760 +RE_067 = 2.6197162628E-03 + progress = 0.060258 +RE_068 = 1.9077561379E-03 + progress = 0.271770 +RE_069 = 1.7009677884E-03 + progress = 0.108393 +RE_070 = 1.7586731753E-03 - progress =-0.033925 +RE_071 = 1.5856574277E-03 + progress = 0.098379 +RE_072 = 1.5730611760E-03 + progress = 0.007944 +RE_073 = 1.5656481974E-03 + progress = 0.004712 +RE_074 = 1.3219668773E-03 + progress = 0.155642 +RE_075 = 1.1106689665E-03 + progress = 0.159836 +RE_076 = 9.2218477856E-04 + progress = 0.169703 +RE_077 = 9.2071497417E-04 + progress = 0.001594 +RE_078 = 7.2398906738E-04 + progress = 0.213666 +RE_079 = 7.1395409846E-04 + progress = 0.013861 +RE_080 = 6.1453672730E-04 + progress = 0.139249 +RE_081 = 6.0248769284E-04 + progress = 0.019607 +RE_082 = 5.7716312251E-04 + progress = 0.042033 +RE_083 = 5.2694562467E-04 + progress = 0.087007 +RE_084 = 5.3498678066E-04 - progress =-0.015260 +RE_085 = 4.5846843369E-04 + progress = 0.143028 +RE_086 = 4.5073086137E-04 + progress = 0.016877 +RE_087 = 4.3632101279E-04 + progress = 0.031970 +RE_088 = 4.2729911599E-04 + progress = 0.020677 +RE_089 = 4.3155239019E-04 - progress =-0.009954 +RE_090 = 3.4740774430E-04 + progress = 0.194981 +RE_091 = 3.3968794910E-04 + progress = 0.022221 +RE_092 = 3.1911959766E-04 + progress = 0.060551 +RE_093 = 3.0763110413E-04 + progress = 0.036001 +RE_094 = 1.6378131168E-04 + progress = 0.467605 +RE_095 = 1.2991841043E-04 + progress = 0.206757 +RE_096 = 1.0182412558E-04 + progress = 0.216246 +RE_097 = 9.6828395794E-05 + progress = 0.049062 +RE_098 = 9.2265076253E-05 + progress = 0.047128 +RE_099 = 9.4430373072E-05 - progress =-0.023468 +RE_100 = 8.9034017010E-05 + progress = 0.057146 +RE_101 = 7.8641674491E-05 + progress = 0.116723 +RE_102 = 7.3613467968E-05 + progress = 0.063938 +RE_103 = 6.5395003454E-05 + progress = 0.111643 +RE_104 = 5.7563268547E-05 + progress = 0.119760 +RE_105 = 5.2984937652E-05 + progress = 0.079536 +RE_106 = 4.5619568320E-05 + progress = 0.139009 +RE_107 = 4.3940481790E-05 + progress = 0.036806 +RE_108 = 4.4938969044E-05 - progress =-0.022724 +RE_109 = 4.5498180344E-05 - progress =-0.012444 +RE_110 = 4.6013201746E-05 - progress =-0.011320 +RE_111 = 4.4949721807E-05 -+ progress = 0.023112 +RE_112 = 4.4390799377E-05 -+ progress = 0.012434 +RE_113 = 4.1863222774E-05 + progress = 0.056939 +RE_114 = 3.4981368040E-05 + progress = 0.164389 +RE_115 = 3.1765043612E-05 + progress = 0.091944 +RE_116 = 2.6275923020E-05 + progress = 0.172804 +RE_117 = 2.4176694338E-05 + progress = 0.079892 +RE_118 = 2.0260149359E-05 + progress = 0.161997 +RE_119 = 2.0135209839E-05 + progress = 0.006167 +RE_120 = 2.0146176877E-05 - progress =-0.000545 +RE_121 = 2.0252024203E-05 - progress =-0.005254 +RE_122 = 1.8335999772E-05 + progress = 0.094609 +RE_123 = 1.7166600897E-05 + progress = 0.063776 +RE_124 = 1.5785115437E-05 + progress = 0.080475 +RE_125 = 1.4598685129E-05 + progress = 0.075161 +RE_126 = 1.3371964688E-05 + progress = 0.084030 +RE_127 = 1.0696211061E-05 + progress = 0.200102 +RE_128 = 9.4268442102E-06 + progress = 0.118674 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 128 +Total number of matrix-vector products: 128 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5144 +--Everything below is processor times-- +Total time: 0.5087 + Initialization time: 0.1328 + init interaction: 0.0000 + init Dmatrix: 0.0055 + FFT setup: 0.1266 + make particle: 0.0002 + Internal fields: 0.3750 + one solution: 0.3750 + matvec products: 0.3549 + incident beam: 0.0017 + init solver: 0.0036 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/28.125_0.0/CrossSec-Y b/examples/EELS-sphere/scan/28.125_0.0/CrossSec-Y new file mode 100644 index 00000000..6707ff88 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_0.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.053977578e-23 +Qext = 5.906888305e-28 +Cabs = 1.005167674e-23 +Qabs = 5.633339175e-28 +Cenh = 1.0539775783E-23 +Crad = 4.8809903848E-25 + +EELS and Cathodoluminescence + +Peels = 2.1082090664E-02 +Pcl = 9.7631566307E-04 diff --git a/examples/EELS-sphere/scan/28.125_0.0/log b/examples/EELS-sphere/scan/28.125_0.0/log new file mode 100644 index 00000000..1226700d --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_0.0/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/28.125_0.0 -beam electron 100 28.125 0.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (28.125,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 4.3745901664E-01 + progress = 0.562541 +RE_002 = 4.0652574825E-01 + progress = 0.070711 +RE_003 = 3.9818064312E-01 + progress = 0.020528 +RE_004 = 3.8757505266E-01 + progress = 0.026635 +RE_005 = 3.9288803294E-01 - progress =-0.013708 +RE_006 = 3.2765693642E-01 + progress = 0.166030 +RE_007 = 3.0647355059E-01 + progress = 0.064651 +RE_008 = 2.8318078242E-01 + progress = 0.076003 +RE_009 = 2.7869006978E-01 + progress = 0.015858 +RE_010 = 2.3099556548E-01 + progress = 0.171138 +RE_011 = 2.2929024793E-01 + progress = 0.007382 +RE_012 = 2.2684066669E-01 + progress = 0.010683 +RE_013 = 1.5424613937E-01 + progress = 0.320024 +RE_014 = 1.4341195663E-01 + progress = 0.070240 +RE_015 = 1.2328484642E-01 + progress = 0.140345 +RE_016 = 1.2095323395E-01 + progress = 0.018912 +RE_017 = 1.0465956371E-01 + progress = 0.134710 +RE_018 = 1.0069627373E-01 + progress = 0.037868 +RE_019 = 9.1122992284E-02 + progress = 0.095071 +RE_020 = 7.9968175996E-02 + progress = 0.122415 +RE_021 = 7.5360300957E-02 + progress = 0.057621 +RE_022 = 6.7979736089E-02 + progress = 0.097937 +RE_023 = 5.7481957065E-02 + progress = 0.154425 +RE_024 = 5.3311555732E-02 + progress = 0.072551 +RE_025 = 4.8152121306E-02 + progress = 0.096779 +RE_026 = 4.5381217297E-02 + progress = 0.057545 +RE_027 = 4.3742570676E-02 + progress = 0.036108 +RE_028 = 4.2678168678E-02 + progress = 0.024333 +RE_029 = 4.1978216470E-02 + progress = 0.016401 +RE_030 = 4.1579656760E-02 + progress = 0.009494 +RE_031 = 4.1965105872E-02 - progress =-0.009270 +RE_032 = 4.1803103685E-02 -+ progress = 0.003860 +RE_033 = 4.1948718058E-02 - progress =-0.003483 +RE_034 = 4.2252442109E-02 - progress =-0.007240 +RE_035 = 4.1948325658E-02 -+ progress = 0.007198 +RE_036 = 3.9853095665E-02 + progress = 0.049948 +RE_037 = 3.9575023217E-02 + progress = 0.006977 +RE_038 = 3.8802277544E-02 + progress = 0.019526 +RE_039 = 3.7076973554E-02 + progress = 0.044464 +RE_040 = 3.0624526105E-02 + progress = 0.174028 +RE_041 = 3.0329966597E-02 + progress = 0.009618 +RE_042 = 2.7506744204E-02 + progress = 0.093084 +RE_043 = 2.5721692739E-02 + progress = 0.064895 +RE_044 = 2.2900402658E-02 + progress = 0.109685 +RE_045 = 2.0952103525E-02 + progress = 0.085077 +RE_046 = 1.9279322291E-02 + progress = 0.079838 +RE_047 = 1.8869225627E-02 + progress = 0.021271 +RE_048 = 1.5490730662E-02 + progress = 0.179048 +RE_049 = 1.5026444034E-02 + progress = 0.029972 +RE_050 = 1.3490407626E-02 + progress = 0.102222 +RE_051 = 1.2564637790E-02 + progress = 0.068624 +RE_052 = 1.2170101874E-02 + progress = 0.031401 +RE_053 = 1.1555190058E-02 + progress = 0.050526 +RE_054 = 1.0108990691E-02 + progress = 0.125156 +RE_055 = 8.5996191020E-03 + progress = 0.149310 +RE_056 = 7.3738864222E-03 + progress = 0.142533 +RE_057 = 6.2391077013E-03 + progress = 0.153892 +RE_058 = 4.0246965933E-03 + progress = 0.354924 +RE_059 = 4.1229792265E-03 - progress =-0.024420 +RE_060 = 4.0638055844E-03 -+ progress = 0.014352 +RE_061 = 4.1836949005E-03 - progress =-0.029502 +RE_062 = 3.3144703713E-03 + progress = 0.207765 +RE_063 = 3.0486522310E-03 + progress = 0.080199 +RE_064 = 2.9557104015E-03 + progress = 0.030486 +RE_065 = 2.9111927655E-03 + progress = 0.015062 +RE_066 = 2.6248284177E-03 + progress = 0.098367 +RE_067 = 1.7379946832E-03 + progress = 0.337864 +RE_068 = 1.6086156325E-03 + progress = 0.074442 +RE_069 = 9.4385829758E-04 + progress = 0.413248 +RE_070 = 8.9087379160E-04 + progress = 0.056136 +RE_071 = 9.0494310423E-04 - progress =-0.015793 +RE_072 = 8.7182918141E-04 + progress = 0.036592 +RE_073 = 8.8127728246E-04 - progress =-0.010837 +RE_074 = 8.4324425759E-04 + progress = 0.043157 +RE_075 = 8.2392292109E-04 + progress = 0.022913 +RE_076 = 8.0262915244E-04 + progress = 0.025844 +RE_077 = 7.8330670533E-04 + progress = 0.024074 +RE_078 = 7.3496174603E-04 + progress = 0.061719 +RE_079 = 7.3277884100E-04 + progress = 0.002970 +RE_080 = 7.1811236922E-04 + progress = 0.020015 +RE_081 = 6.8617268429E-04 + progress = 0.044477 +RE_082 = 6.6406845171E-04 + progress = 0.032214 +RE_083 = 6.5500584187E-04 + progress = 0.013647 +RE_084 = 6.3275235272E-04 + progress = 0.033974 +RE_085 = 6.0367685791E-04 + progress = 0.045951 +RE_086 = 6.0046114291E-04 + progress = 0.005327 +RE_087 = 3.7898709560E-04 + progress = 0.368840 +RE_088 = 3.5819186803E-04 + progress = 0.054871 +RE_089 = 3.3565059145E-04 + progress = 0.062931 +RE_090 = 3.0594113070E-04 + progress = 0.088513 +RE_091 = 2.7298264648E-04 + progress = 0.107728 +RE_092 = 2.7007738081E-04 + progress = 0.010643 +RE_093 = 1.3707345020E-04 + progress = 0.492466 +RE_094 = 1.3873250808E-04 - progress =-0.012103 +RE_095 = 1.0698162462E-04 + progress = 0.228864 +RE_096 = 1.0618364655E-04 + progress = 0.007459 +RE_097 = 7.8685648766E-05 + progress = 0.258966 +RE_098 = 7.6712328938E-05 + progress = 0.025079 +RE_099 = 5.9900818803E-05 + progress = 0.219150 +RE_100 = 5.6241130953E-05 + progress = 0.061096 +RE_101 = 5.7789329829E-05 - progress =-0.027528 +RE_102 = 5.1389834969E-05 + progress = 0.110738 +RE_103 = 4.6265714559E-05 + progress = 0.099711 +RE_104 = 4.4719298374E-05 + progress = 0.033425 +RE_105 = 2.9235505124E-05 + progress = 0.346244 +RE_106 = 2.3936715158E-05 + progress = 0.181245 +RE_107 = 2.0363388162E-05 + progress = 0.149282 +RE_108 = 1.9737114190E-05 + progress = 0.030755 +RE_109 = 1.8540140336E-05 + progress = 0.060646 +RE_110 = 1.6653479972E-05 + progress = 0.101761 +RE_111 = 1.7334983368E-05 - progress =-0.040923 +RE_112 = 1.5404994037E-05 + progress = 0.111335 +RE_113 = 1.2997217225E-05 + progress = 0.156298 +RE_114 = 1.3640210877E-05 - progress =-0.049472 +RE_115 = 1.3312420129E-05 -+ progress = 0.024031 +RE_116 = 1.3592559266E-05 - progress =-0.021043 +RE_117 = 1.2953738353E-05 + progress = 0.046998 +RE_118 = 1.3532115888E-05 - progress =-0.044649 +RE_119 = 1.2442913458E-05 + progress = 0.080490 +RE_120 = 1.1575086817E-05 + progress = 0.069745 +RE_121 = 1.1923468214E-05 - progress =-0.030098 +RE_122 = 1.1305354015E-05 + progress = 0.051840 +RE_123 = 9.4548411109E-06 + progress = 0.163685 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5025 +--Everything below is processor times-- +Total time: 0.4958 + Initialization time: 0.1385 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.1309 + make particle: 0.0002 + Internal fields: 0.3567 + one solution: 0.3567 + matvec products: 0.3383 + incident beam: 0.0014 + init solver: 0.0035 + one iteration: 0.0031 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/28.125_103.125/CrossSec-Y b/examples/EELS-sphere/scan/28.125_103.125/CrossSec-Y new file mode 100644 index 00000000..a6d07d6d --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_103.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 8.392946715e-25 +Qext = 4.703724236e-29 +Cabs = 7.577441167e-25 +Qabs = 4.246684135e-29 +Cenh = 8.3929467147E-25 +Crad = 8.1550554804E-26 + +EELS and Cathodoluminescence + +Peels = 1.6787915343E-03 +Pcl = 1.6312075564E-04 diff --git a/examples/EELS-sphere/scan/28.125_103.125/log b/examples/EELS-sphere/scan/28.125_103.125/log new file mode 100644 index 00000000..a2988f1a --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_103.125/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/28.125_103.125 -beam electron 100 28.125 103.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (28.125,103.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0138884964E-01 + progress = 0.198611 +RE_002 = 7.6210225976E-01 + progress = 0.049023 +RE_003 = 7.7050417010E-01 - progress =-0.011025 +RE_004 = 7.3907960976E-01 + progress = 0.040784 +RE_005 = 7.3701648644E-01 + progress = 0.002791 +RE_006 = 6.7244342995E-01 + progress = 0.087614 +RE_007 = 6.1506094602E-01 + progress = 0.085334 +RE_008 = 6.0891932729E-01 + progress = 0.009985 +RE_009 = 5.8559182979E-01 + progress = 0.038310 +RE_010 = 5.0846605538E-01 + progress = 0.131706 +RE_011 = 4.3930759330E-01 + progress = 0.136014 +RE_012 = 3.7514667356E-01 + progress = 0.146050 +RE_013 = 3.8689252258E-01 - progress =-0.031310 +RE_014 = 3.9751490816E-01 - progress =-0.027456 +RE_015 = 3.6881513852E-01 + progress = 0.072198 +RE_016 = 3.3906068241E-01 + progress = 0.080676 +RE_017 = 3.2689828150E-01 + progress = 0.035871 +RE_018 = 2.4314354520E-01 + progress = 0.256210 +RE_019 = 2.4616504869E-01 - progress =-0.012427 +RE_020 = 2.2941593505E-01 + progress = 0.068040 +RE_021 = 2.0918783996E-01 + progress = 0.088172 +RE_022 = 1.9762591727E-01 + progress = 0.055271 +RE_023 = 1.9991191989E-01 - progress =-0.011567 +RE_024 = 1.8811180113E-01 + progress = 0.059027 +RE_025 = 1.7626828837E-01 + progress = 0.062960 +RE_026 = 1.6253103381E-01 + progress = 0.077934 +RE_027 = 1.5890947921E-01 + progress = 0.022282 +RE_028 = 1.5529125516E-01 + progress = 0.022769 +RE_029 = 1.5780406163E-01 - progress =-0.016181 +RE_030 = 1.2662691835E-01 + progress = 0.197569 +RE_031 = 1.1407162594E-01 + progress = 0.099152 +RE_032 = 1.0190693595E-01 + progress = 0.106641 +RE_033 = 9.8680778127E-02 + progress = 0.031658 +RE_034 = 9.2437669161E-02 + progress = 0.063266 +RE_035 = 8.6259833717E-02 + progress = 0.066832 +RE_036 = 7.9310314716E-02 + progress = 0.080565 +RE_037 = 7.4263909963E-02 + progress = 0.063629 +RE_038 = 6.3757487994E-02 + progress = 0.141474 +RE_039 = 5.9170712720E-02 + progress = 0.071941 +RE_040 = 4.5921249960E-02 + progress = 0.223919 +RE_041 = 4.2724144172E-02 + progress = 0.069621 +RE_042 = 3.7943449560E-02 + progress = 0.111897 +RE_043 = 3.8189761815E-02 - progress =-0.006492 +RE_044 = 3.8229605893E-02 - progress =-0.001043 +RE_045 = 3.6896259135E-02 + progress = 0.034877 +RE_046 = 3.2387876046E-02 + progress = 0.122191 +RE_047 = 2.9100469462E-02 + progress = 0.101501 +RE_048 = 1.7068622080E-02 + progress = 0.413459 +RE_049 = 1.5557269259E-02 + progress = 0.088546 +RE_050 = 1.2813787607E-02 + progress = 0.176347 +RE_051 = 1.0734097957E-02 + progress = 0.162301 +RE_052 = 9.9755267397E-03 + progress = 0.070669 +RE_053 = 9.4827349195E-03 + progress = 0.049400 +RE_054 = 8.9359055270E-03 + progress = 0.057666 +RE_055 = 9.0143922314E-03 - progress =-0.008783 +RE_056 = 8.5892608307E-03 + progress = 0.047161 +RE_057 = 8.2574199198E-03 + progress = 0.038634 +RE_058 = 6.8073863137E-03 + progress = 0.175604 +RE_059 = 6.2870673436E-03 + progress = 0.076434 +RE_060 = 5.4022789991E-03 + progress = 0.140731 +RE_061 = 5.0921984723E-03 + progress = 0.057398 +RE_062 = 4.8184401224E-03 + progress = 0.053760 +RE_063 = 4.5834681550E-03 + progress = 0.048765 +RE_064 = 4.2565722513E-03 + progress = 0.071321 +RE_065 = 3.1959176052E-03 + progress = 0.249180 +RE_066 = 3.0044908495E-03 + progress = 0.059897 +RE_067 = 2.7433912721E-03 + progress = 0.086903 +RE_068 = 2.7794776469E-03 - progress =-0.013154 +RE_069 = 2.8109876320E-03 - progress =-0.011337 +RE_070 = 2.8709042388E-03 - progress =-0.021315 +RE_071 = 2.4284287575E-03 + progress = 0.154124 +RE_072 = 2.3439975537E-03 + progress = 0.034768 +RE_073 = 2.0661065100E-03 + progress = 0.118554 +RE_074 = 2.0901275744E-03 - progress =-0.011626 +RE_075 = 1.8387222725E-03 + progress = 0.120282 +RE_076 = 1.6762476416E-03 + progress = 0.088363 +RE_077 = 1.5963849217E-03 + progress = 0.047644 +RE_078 = 1.3709505299E-03 + progress = 0.141216 +RE_079 = 1.0281021847E-03 + progress = 0.250081 +RE_080 = 9.3746940502E-04 + progress = 0.088155 +RE_081 = 6.4239942838E-04 + progress = 0.314752 +RE_082 = 6.5056690445E-04 - progress =-0.012714 +RE_083 = 4.6127618598E-04 + progress = 0.290963 +RE_084 = 4.5833583173E-04 + progress = 0.006374 +RE_085 = 4.6617556179E-04 - progress =-0.017105 +RE_086 = 4.2534945119E-04 + progress = 0.087577 +RE_087 = 3.4862247880E-04 + progress = 0.180386 +RE_088 = 3.3880361587E-04 + progress = 0.028165 +RE_089 = 2.5269463215E-04 + progress = 0.254156 +RE_090 = 2.6896832031E-04 - progress =-0.064401 +RE_091 = 2.5860474258E-04 -+ progress = 0.038531 +RE_092 = 2.8850309887E-04 - progress =-0.115614 +RE_093 = 3.0593725182E-04 - progress =-0.060430 +RE_094 = 2.4160657929E-04 + progress = 0.210274 +RE_095 = 1.7305216249E-04 + progress = 0.283744 +RE_096 = 1.6175403207E-04 + progress = 0.065287 +RE_097 = 1.6223778743E-04 - progress =-0.002991 +RE_098 = 1.7087579788E-04 - progress =-0.053243 +RE_099 = 1.7081716434E-04 -+ progress = 0.000343 +RE_100 = 1.5336952664E-04 + progress = 0.102142 +RE_101 = 1.3053351291E-04 + progress = 0.148895 +RE_102 = 1.1884922192E-04 + progress = 0.089512 +RE_103 = 9.4244680808E-05 + progress = 0.207023 +RE_104 = 8.2133373521E-05 + progress = 0.128509 +RE_105 = 7.3245946521E-05 + progress = 0.108207 +RE_106 = 6.3451199577E-05 + progress = 0.133724 +RE_107 = 5.8235554844E-05 + progress = 0.082199 +RE_108 = 4.1389897675E-05 + progress = 0.289268 +RE_109 = 3.7881561339E-05 + progress = 0.084763 +RE_110 = 3.5860274208E-05 + progress = 0.053358 +RE_111 = 3.2972795077E-05 + progress = 0.080520 +RE_112 = 2.9326708478E-05 + progress = 0.110579 +RE_113 = 2.8526571328E-05 + progress = 0.027284 +RE_114 = 2.9030554684E-05 - progress =-0.017667 +RE_115 = 2.9871646976E-05 - progress =-0.028973 +RE_116 = 3.0992338231E-05 - progress =-0.037517 +RE_117 = 2.2746107011E-05 + progress = 0.266073 +RE_118 = 1.9334995381E-05 + progress = 0.149965 +RE_119 = 1.8625215161E-05 + progress = 0.036710 +RE_120 = 1.5252106131E-05 + progress = 0.181104 +RE_121 = 1.3888149439E-05 + progress = 0.089427 +RE_122 = 1.2424911134E-05 + progress = 0.105359 +RE_123 = 1.0712414356E-05 + progress = 0.137828 +RE_124 = 9.6828390643E-06 + progress = 0.096110 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5186 +--Everything below is processor times-- +Total time: 0.5060 + Initialization time: 0.1253 + init interaction: 0.0000 + init Dmatrix: 0.0047 + FFT setup: 0.1201 + make particle: 0.0002 + Internal fields: 0.3799 + one solution: 0.3799 + matvec products: 0.3617 + incident beam: 0.0013 + init solver: 0.0024 + one iteration: 0.0035 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/28.125_18.75/CrossSec-Y b/examples/EELS-sphere/scan/28.125_18.75/CrossSec-Y new file mode 100644 index 00000000..b47bba44 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_18.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 9.984632531e-24 +Qext = 5.595765066e-28 +Cabs = 9.502283676e-24 +Qabs = 5.325438555e-28 +Cenh = 9.9846325306E-24 +Crad = 4.8234885486E-25 + +EELS and Cathodoluminescence + +Peels = 1.9971670421E-02 +Pcl = 9.6481391056E-04 diff --git a/examples/EELS-sphere/scan/28.125_18.75/log b/examples/EELS-sphere/scan/28.125_18.75/log new file mode 100644 index 00000000..161e47f5 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_18.75/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/28.125_18.75 -beam electron 100 28.125 18.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (28.125,18.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 4.4398922108E-01 + progress = 0.556011 +RE_002 = 4.2451563161E-01 + progress = 0.043861 +RE_003 = 4.0300436885E-01 + progress = 0.050672 +RE_004 = 4.3659682820E-01 - progress =-0.083355 +RE_005 = 3.9192297407E-01 + progress = 0.102323 +RE_006 = 2.7440240472E-01 + progress = 0.299856 +RE_007 = 2.6133007351E-01 + progress = 0.047639 +RE_008 = 2.6406662378E-01 - progress =-0.010472 +RE_009 = 1.9930658437E-01 + progress = 0.245241 +RE_010 = 1.6675776326E-01 + progress = 0.163310 +RE_011 = 1.5035154649E-01 + progress = 0.098384 +RE_012 = 1.3720866445E-01 + progress = 0.087414 +RE_013 = 1.3463608068E-01 + progress = 0.018749 +RE_014 = 1.2605077841E-01 + progress = 0.063767 +RE_015 = 1.1378807184E-01 + progress = 0.097284 +RE_016 = 1.0669682395E-01 + progress = 0.062320 +RE_017 = 1.0992526484E-01 - progress =-0.030258 +RE_018 = 8.3522088251E-02 + progress = 0.240192 +RE_019 = 6.0801568397E-02 + progress = 0.272030 +RE_020 = 5.5134532167E-02 + progress = 0.093205 +RE_021 = 5.1912849183E-02 + progress = 0.058433 +RE_022 = 4.7950483144E-02 + progress = 0.076327 +RE_023 = 4.2257780800E-02 + progress = 0.118720 +RE_024 = 3.8471757406E-02 + progress = 0.089594 +RE_025 = 3.6352560329E-02 + progress = 0.055084 +RE_026 = 3.2444685145E-02 + progress = 0.107499 +RE_027 = 3.0176951602E-02 + progress = 0.069895 +RE_028 = 3.0259140621E-02 - progress =-0.002724 +RE_029 = 2.7117628898E-02 + progress = 0.103820 +RE_030 = 2.2726263063E-02 + progress = 0.161938 +RE_031 = 2.0418565219E-02 + progress = 0.101543 +RE_032 = 1.8152854314E-02 + progress = 0.110963 +RE_033 = 1.6673444873E-02 + progress = 0.081497 +RE_034 = 1.5823931955E-02 + progress = 0.050950 +RE_035 = 1.4258726135E-02 + progress = 0.098914 +RE_036 = 1.2485504480E-02 + progress = 0.124360 +RE_037 = 1.1351757923E-02 + progress = 0.090805 +RE_038 = 1.0295191750E-02 + progress = 0.093075 +RE_039 = 9.7792273636E-03 + progress = 0.050117 +RE_040 = 9.7565858900E-03 + progress = 0.002315 +RE_041 = 9.1944023148E-03 + progress = 0.057621 +RE_042 = 9.0757581000E-03 + progress = 0.012904 +RE_043 = 8.7684342509E-03 + progress = 0.033862 +RE_044 = 8.8236386639E-03 - progress =-0.006296 +RE_045 = 7.9994627272E-03 + progress = 0.093405 +RE_046 = 7.1245897538E-03 + progress = 0.109366 +RE_047 = 6.8183492373E-03 + progress = 0.042984 +RE_048 = 5.2368516994E-03 + progress = 0.231947 +RE_049 = 4.8894217372E-03 + progress = 0.066343 +RE_050 = 4.8101398859E-03 + progress = 0.016215 +RE_051 = 4.2931479742E-03 + progress = 0.107480 +RE_052 = 4.4954625418E-03 - progress =-0.047125 +RE_053 = 4.6286855904E-03 - progress =-0.029635 +RE_054 = 3.7880546166E-03 + progress = 0.181613 +RE_055 = 3.3817501316E-03 + progress = 0.107259 +RE_056 = 3.1023474116E-03 + progress = 0.082621 +RE_057 = 2.5978271783E-03 + progress = 0.162625 +RE_058 = 2.3135347311E-03 + progress = 0.109435 +RE_059 = 1.8454134640E-03 + progress = 0.202340 +RE_060 = 1.3895032187E-03 + progress = 0.247050 +RE_061 = 1.1248568900E-03 + progress = 0.190461 +RE_062 = 1.0610984141E-03 + progress = 0.056681 +RE_063 = 1.0459914304E-03 + progress = 0.014237 +RE_064 = 9.0524399790E-04 + progress = 0.134559 +RE_065 = 8.2266133915E-04 + progress = 0.091227 +RE_066 = 7.1232415297E-04 + progress = 0.134122 +RE_067 = 6.6633037529E-04 + progress = 0.064569 +RE_068 = 5.9380820896E-04 + progress = 0.108838 +RE_069 = 5.7028704296E-04 + progress = 0.039611 +RE_070 = 5.1939376042E-04 + progress = 0.089242 +RE_071 = 4.8840646097E-04 + progress = 0.059661 +RE_072 = 4.5715995150E-04 + progress = 0.063976 +RE_073 = 4.1807464817E-04 + progress = 0.085496 +RE_074 = 4.0006678805E-04 + progress = 0.043073 +RE_075 = 3.7303767495E-04 + progress = 0.067562 +RE_076 = 3.5273027147E-04 + progress = 0.054438 +RE_077 = 3.3857520301E-04 + progress = 0.040130 +RE_078 = 3.1608873225E-04 + progress = 0.066415 +RE_079 = 3.0033807100E-04 + progress = 0.049830 +RE_080 = 2.8608635478E-04 + progress = 0.047452 +RE_081 = 2.7649579232E-04 + progress = 0.033523 +RE_082 = 2.7693298861E-04 - progress =-0.001581 +RE_083 = 2.7130335935E-04 + progress = 0.020328 +RE_084 = 2.6325669161E-04 + progress = 0.029659 +RE_085 = 2.3238943636E-04 + progress = 0.117252 +RE_086 = 2.1252941499E-04 + progress = 0.085460 +RE_087 = 2.0332750348E-04 + progress = 0.043297 +RE_088 = 1.7643141987E-04 + progress = 0.132280 +RE_089 = 1.4739790351E-04 + progress = 0.164560 +RE_090 = 1.2998413303E-04 + progress = 0.118141 +RE_091 = 1.1563946591E-04 + progress = 0.110357 +RE_092 = 1.0461196775E-04 + progress = 0.095361 +RE_093 = 9.8715908867E-05 + progress = 0.056361 +RE_094 = 9.5198328343E-05 + progress = 0.035633 +RE_095 = 6.5905092601E-05 + progress = 0.307707 +RE_096 = 5.4874636996E-05 + progress = 0.167369 +RE_097 = 4.6693286316E-05 + progress = 0.149092 +RE_098 = 3.9984339464E-05 + progress = 0.143681 +RE_099 = 3.6158090956E-05 + progress = 0.095694 +RE_100 = 3.4654657720E-05 + progress = 0.041579 +RE_101 = 3.2857958855E-05 + progress = 0.051846 +RE_102 = 3.0645575396E-05 + progress = 0.067332 +RE_103 = 3.0541568664E-05 + progress = 0.003394 +RE_104 = 3.0363744769E-05 + progress = 0.005822 +RE_105 = 2.9428057807E-05 + progress = 0.030816 +RE_106 = 2.7567256589E-05 + progress = 0.063232 +RE_107 = 2.6555182600E-05 + progress = 0.036713 +RE_108 = 2.5395923060E-05 + progress = 0.043655 +RE_109 = 2.5345172929E-05 + progress = 0.001998 +RE_110 = 2.5360933875E-05 - progress =-0.000622 +RE_111 = 2.5529779349E-05 - progress =-0.006658 +RE_112 = 2.4767838776E-05 + progress = 0.029845 +RE_113 = 2.3571558885E-05 + progress = 0.048300 +RE_114 = 2.3563978154E-05 + progress = 0.000322 +RE_115 = 2.0411889166E-05 + progress = 0.133767 +RE_116 = 1.8730626374E-05 + progress = 0.082367 +RE_117 = 1.5060262585E-05 + progress = 0.195955 +RE_118 = 1.3567419365E-05 + progress = 0.099125 +RE_119 = 1.1790378841E-05 + progress = 0.130979 +RE_120 = 1.1539836705E-05 + progress = 0.021250 +RE_121 = 1.1572202944E-05 - progress =-0.002805 +RE_122 = 1.1671193471E-05 - progress =-0.008554 +RE_123 = 9.2247884737E-06 + progress = 0.209611 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5299 +--Everything below is processor times-- +Total time: 0.5054 + Initialization time: 0.1129 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1058 + make particle: 0.0002 + Internal fields: 0.3915 + one solution: 0.3915 + matvec products: 0.3724 + incident beam: 0.0011 + init solver: 0.0023 + one iteration: 0.0035 + matvec products: 0.0034 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/28.125_28.125/CrossSec-Y b/examples/EELS-sphere/scan/28.125_28.125/CrossSec-Y new file mode 100644 index 00000000..c9fc64a1 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_28.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 9.930907088e-24 +Qext = 5.565655299e-28 +Cabs = 9.475049641e-24 +Qabs = 5.310175573e-28 +Cenh = 9.9309070881E-24 +Crad = 4.5585744719E-25 + +EELS and Cathodoluminescence + +Peels = 1.9864206594E-02 +Pcl = 9.1182471328E-04 diff --git a/examples/EELS-sphere/scan/28.125_28.125/log b/examples/EELS-sphere/scan/28.125_28.125/log new file mode 100644 index 00000000..d07cc78b --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_28.125/log @@ -0,0 +1,179 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/28.125_28.125 -beam electron 100 28.125 28.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (28.125,28.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 5.9749253257E-01 + progress = 0.402507 +RE_002 = 4.2613492409E-01 + progress = 0.286795 +RE_003 = 5.2718870335E-01 - progress =-0.237140 +RE_004 = 5.5801980231E-01 - progress =-0.058482 +RE_005 = 4.4177959602E-01 -+ progress = 0.208308 +RE_006 = 3.3264780623E-01 + progress = 0.247028 +RE_007 = 3.3328689093E-01 - progress =-0.001921 +RE_008 = 3.1242122278E-01 + progress = 0.062606 +RE_009 = 2.1910654823E-01 + progress = 0.298682 +RE_010 = 1.7519156978E-01 + progress = 0.200428 +RE_011 = 1.5254086065E-01 + progress = 0.129291 +RE_012 = 1.4634996860E-01 + progress = 0.040585 +RE_013 = 1.3882524113E-01 + progress = 0.051416 +RE_014 = 1.2650209024E-01 + progress = 0.088767 +RE_015 = 1.0624452829E-01 + progress = 0.160136 +RE_016 = 9.2632466229E-02 + progress = 0.128120 +RE_017 = 8.2238332872E-02 + progress = 0.112208 +RE_018 = 7.5589379380E-02 + progress = 0.080850 +RE_019 = 7.4431919977E-02 + progress = 0.015312 +RE_020 = 7.0179270343E-02 + progress = 0.057135 +RE_021 = 6.3061757140E-02 + progress = 0.101419 +RE_022 = 5.9112432989E-02 + progress = 0.062626 +RE_023 = 5.4018549389E-02 + progress = 0.086173 +RE_024 = 4.2088325781E-02 + progress = 0.220854 +RE_025 = 3.7753707383E-02 + progress = 0.102989 +RE_026 = 3.3477776881E-02 + progress = 0.113259 +RE_027 = 3.1542624375E-02 + progress = 0.057804 +RE_028 = 3.0355060744E-02 + progress = 0.037649 +RE_029 = 2.5967144410E-02 + progress = 0.144553 +RE_030 = 2.2373416980E-02 + progress = 0.138395 +RE_031 = 2.0053390634E-02 + progress = 0.103696 +RE_032 = 1.8818421832E-02 + progress = 0.061584 +RE_033 = 1.8486821833E-02 + progress = 0.017621 +RE_034 = 1.7681912831E-02 + progress = 0.043540 +RE_035 = 1.5439703751E-02 + progress = 0.126808 +RE_036 = 1.4655707776E-02 + progress = 0.050778 +RE_037 = 1.4505459691E-02 + progress = 0.010252 +RE_038 = 1.4261452901E-02 + progress = 0.016822 +RE_039 = 1.3238146442E-02 + progress = 0.071753 +RE_040 = 1.0791152417E-02 + progress = 0.184844 +RE_041 = 9.8668836732E-03 + progress = 0.085651 +RE_042 = 8.3047180387E-03 + progress = 0.158324 +RE_043 = 6.8238233824E-03 + progress = 0.178320 +RE_044 = 6.1731860452E-03 + progress = 0.095348 +RE_045 = 6.3217041890E-03 - progress =-0.024059 +RE_046 = 6.1461384155E-03 + progress = 0.027772 +RE_047 = 5.9507378933E-03 + progress = 0.031792 +RE_048 = 6.0279311624E-03 - progress =-0.012972 +RE_049 = 6.1335714811E-03 - progress =-0.017525 +RE_050 = 5.6682426970E-03 + progress = 0.075866 +RE_051 = 3.3242302256E-03 + progress = 0.413534 +RE_052 = 3.1805454304E-03 + progress = 0.043223 +RE_053 = 3.0454826252E-03 + progress = 0.042465 +RE_054 = 3.2281358146E-03 - progress =-0.059975 +RE_055 = 2.6646507521E-03 + progress = 0.174554 +RE_056 = 2.5372393789E-03 + progress = 0.047815 +RE_057 = 2.6042015142E-03 - progress =-0.026392 +RE_058 = 2.5450060115E-03 -+ progress = 0.022731 +RE_059 = 2.5624705571E-03 - progress =-0.006862 +RE_060 = 2.4621311997E-03 + progress = 0.039157 +RE_061 = 2.4091220670E-03 + progress = 0.021530 +RE_062 = 2.0366624235E-03 + progress = 0.154604 +RE_063 = 1.0857207542E-03 + progress = 0.466912 +RE_064 = 9.3033265189E-04 + progress = 0.143120 +RE_065 = 9.8934365753E-04 - progress =-0.063430 +RE_066 = 9.9143882589E-04 - progress =-0.002118 +RE_067 = 9.4898444196E-04 -+ progress = 0.042821 +RE_068 = 7.6782528157E-04 + progress = 0.190898 +RE_069 = 6.6669929877E-04 + progress = 0.131704 +RE_070 = 4.8850779685E-04 + progress = 0.267274 +RE_071 = 4.3390337759E-04 + progress = 0.111778 +RE_072 = 4.1310446398E-04 + progress = 0.047934 +RE_073 = 4.0011852978E-04 + progress = 0.031435 +RE_074 = 3.4017464958E-04 + progress = 0.149815 +RE_075 = 2.9648902039E-04 + progress = 0.128421 +RE_076 = 2.5628289239E-04 + progress = 0.135607 +RE_077 = 2.3894763071E-04 + progress = 0.067641 +RE_078 = 2.0834455655E-04 + progress = 0.128074 +RE_079 = 2.0220662105E-04 + progress = 0.029461 +RE_080 = 1.7738598368E-04 + progress = 0.122749 +RE_081 = 1.7039539565E-04 + progress = 0.039409 +RE_082 = 1.7035999400E-04 + progress = 0.000208 +RE_083 = 1.6290995080E-04 + progress = 0.043731 +RE_084 = 1.5328369545E-04 + progress = 0.059089 +RE_085 = 1.3658982960E-04 + progress = 0.108908 +RE_086 = 1.2208639805E-04 + progress = 0.106182 +RE_087 = 1.2023245170E-04 + progress = 0.015186 +RE_088 = 1.2032370613E-04 - progress =-0.000759 +RE_089 = 1.1688838464E-04 + progress = 0.028551 +RE_090 = 9.6131662036E-05 + progress = 0.177577 +RE_091 = 8.6076634702E-05 + progress = 0.104596 +RE_092 = 7.9390343736E-05 + progress = 0.077678 +RE_093 = 6.0052717313E-05 + progress = 0.243577 +RE_094 = 5.6919194061E-05 + progress = 0.052180 +RE_095 = 5.8641961840E-05 - progress =-0.030267 +RE_096 = 5.3981954367E-05 + progress = 0.079465 +RE_097 = 4.4666107761E-05 + progress = 0.172573 +RE_098 = 4.4472463667E-05 + progress = 0.004335 +RE_099 = 3.8547903996E-05 + progress = 0.133219 +RE_100 = 3.7511675238E-05 + progress = 0.026882 +RE_101 = 3.3461915707E-05 + progress = 0.107960 +RE_102 = 2.9470903643E-05 + progress = 0.119270 +RE_103 = 2.7722146335E-05 + progress = 0.059338 +RE_104 = 2.4164862995E-05 + progress = 0.128319 +RE_105 = 2.1395260369E-05 + progress = 0.114613 +RE_106 = 1.7761261976E-05 + progress = 0.169851 +RE_107 = 1.6885664630E-05 + progress = 0.049298 +RE_108 = 1.4952898175E-05 + progress = 0.114462 +RE_109 = 1.3605309705E-05 + progress = 0.090122 +RE_110 = 1.3698983753E-05 - progress =-0.006885 +RE_111 = 1.3092325527E-05 + progress = 0.044285 +RE_112 = 1.2685458425E-05 + progress = 0.031077 +RE_113 = 1.2510739919E-05 + progress = 0.013773 +RE_114 = 1.1639234427E-05 + progress = 0.069661 +RE_115 = 1.0681018665E-05 + progress = 0.082326 +RE_116 = 8.2068837115E-06 + progress = 0.231638 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 116 +Total number of matrix-vector products: 116 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5001 +--Everything below is processor times-- +Total time: 0.4765 + Initialization time: 0.1212 + init interaction: 0.0000 + init Dmatrix: 0.0041 + FFT setup: 0.1162 + make particle: 0.0003 + Internal fields: 0.3544 + one solution: 0.3544 + matvec products: 0.3364 + incident beam: 0.0015 + init solver: 0.0035 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/28.125_37.5/CrossSec-Y b/examples/EELS-sphere/scan/28.125_37.5/CrossSec-Y new file mode 100644 index 00000000..39cfd606 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_37.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 8.861055602e-24 +Qext = 4.966070131e-28 +Cabs = 8.41059555e-24 +Qabs = 4.71361531e-28 +Cenh = 8.8610556022E-24 +Crad = 4.5046005227E-25 + +EELS and Cathodoluminescence + +Peels = 1.7724245888E-02 +Pcl = 9.0102862317E-04 diff --git a/examples/EELS-sphere/scan/28.125_37.5/log b/examples/EELS-sphere/scan/28.125_37.5/log new file mode 100644 index 00000000..26bc5bb9 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_37.5/log @@ -0,0 +1,176 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/28.125_37.5 -beam electron 100 28.125 37.5 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (28.125,37.5,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0734725450E+00 - progress =-0.073473 +RE_002 = 1.1631510295E+00 - progress =-0.083541 +RE_003 = 8.4964147408E-01 + progress = 0.269535 +RE_004 = 6.3646509622E-01 + progress = 0.250902 +RE_005 = 4.7059249063E-01 + progress = 0.260615 +RE_006 = 4.1741881473E-01 + progress = 0.112993 +RE_007 = 4.0943766770E-01 + progress = 0.019120 +RE_008 = 3.0950520540E-01 + progress = 0.244072 +RE_009 = 2.3269896043E-01 + progress = 0.248158 +RE_010 = 1.8884537907E-01 + progress = 0.188456 +RE_011 = 1.7339453703E-01 + progress = 0.081817 +RE_012 = 1.6554813142E-01 + progress = 0.045252 +RE_013 = 1.3968110956E-01 + progress = 0.156251 +RE_014 = 1.2083394364E-01 + progress = 0.134930 +RE_015 = 1.0491808898E-01 + progress = 0.131717 +RE_016 = 9.6373342906E-02 + progress = 0.081442 +RE_017 = 9.6411282983E-02 - progress =-0.000394 +RE_018 = 8.4902403546E-02 + progress = 0.119373 +RE_019 = 6.9239005970E-02 + progress = 0.184487 +RE_020 = 6.7283549338E-02 + progress = 0.028242 +RE_021 = 6.7703154639E-02 - progress =-0.006236 +RE_022 = 6.8297449277E-02 - progress =-0.008778 +RE_023 = 6.3079701473E-02 + progress = 0.076397 +RE_024 = 5.5554116073E-02 + progress = 0.119303 +RE_025 = 4.6040125397E-02 + progress = 0.171256 +RE_026 = 4.2604902524E-02 + progress = 0.074614 +RE_027 = 3.8256757337E-02 + progress = 0.102057 +RE_028 = 3.1329045071E-02 + progress = 0.181085 +RE_029 = 2.7519464058E-02 + progress = 0.121599 +RE_030 = 2.5782021363E-02 + progress = 0.063135 +RE_031 = 2.5593162865E-02 + progress = 0.007325 +RE_032 = 2.2931343642E-02 + progress = 0.104005 +RE_033 = 1.7092069952E-02 + progress = 0.254642 +RE_034 = 1.4935859981E-02 + progress = 0.126153 +RE_035 = 1.4311127065E-02 + progress = 0.041828 +RE_036 = 1.4237445391E-02 + progress = 0.005149 +RE_037 = 1.4072724368E-02 + progress = 0.011570 +RE_038 = 1.0710671573E-02 + progress = 0.238906 +RE_039 = 8.8744112961E-03 + progress = 0.171442 +RE_040 = 8.7238278770E-03 + progress = 0.016968 +RE_041 = 9.0443671365E-03 - progress =-0.036743 +RE_042 = 7.4998061941E-03 + progress = 0.170776 +RE_043 = 5.7936653669E-03 + progress = 0.227491 +RE_044 = 5.3144219796E-03 + progress = 0.082719 +RE_045 = 5.4260138966E-03 - progress =-0.020998 +RE_046 = 5.5673767330E-03 - progress =-0.026053 +RE_047 = 5.6785554621E-03 - progress =-0.019970 +RE_048 = 6.1004813252E-03 - progress =-0.074302 +RE_049 = 4.3647903616E-03 + progress = 0.284517 +RE_050 = 3.0775198878E-03 + progress = 0.294921 +RE_051 = 2.8421065293E-03 + progress = 0.076495 +RE_052 = 3.0357321597E-03 - progress =-0.068128 +RE_053 = 2.9739770181E-03 -+ progress = 0.020343 +RE_054 = 2.3167153668E-03 + progress = 0.221004 +RE_055 = 2.0301792608E-03 + progress = 0.123682 +RE_056 = 1.8241234285E-03 + progress = 0.101496 +RE_057 = 1.6788628762E-03 + progress = 0.079633 +RE_058 = 1.4926418047E-03 + progress = 0.110921 +RE_059 = 1.3463687582E-03 + progress = 0.097996 +RE_060 = 1.1910380630E-03 + progress = 0.115370 +RE_061 = 1.0803683739E-03 + progress = 0.092919 +RE_062 = 1.0179394276E-03 + progress = 0.057785 +RE_063 = 9.7353953531E-04 + progress = 0.043617 +RE_064 = 9.0302365034E-04 + progress = 0.072432 +RE_065 = 7.6523722508E-04 + progress = 0.152583 +RE_066 = 7.0714482635E-04 + progress = 0.075914 +RE_067 = 6.7891891417E-04 + progress = 0.039915 +RE_068 = 5.9899347269E-04 + progress = 0.117725 +RE_069 = 5.4092390859E-04 + progress = 0.096945 +RE_070 = 5.0103209022E-04 + progress = 0.073748 +RE_071 = 4.4571111930E-04 + progress = 0.110414 +RE_072 = 3.8390918322E-04 + progress = 0.138659 +RE_073 = 3.1763504831E-04 + progress = 0.172630 +RE_074 = 2.9821719108E-04 + progress = 0.061133 +RE_075 = 2.6509693508E-04 + progress = 0.111061 +RE_076 = 2.3325932543E-04 + progress = 0.120098 +RE_077 = 2.0646546238E-04 + progress = 0.114867 +RE_078 = 1.8746741021E-04 + progress = 0.092016 +RE_079 = 1.6480766187E-04 + progress = 0.120873 +RE_080 = 1.5771961455E-04 + progress = 0.043008 +RE_081 = 1.5235044959E-04 + progress = 0.034042 +RE_082 = 1.3451334633E-04 + progress = 0.117079 +RE_083 = 1.2653092187E-04 + progress = 0.059343 +RE_084 = 1.2090236904E-04 + progress = 0.044484 +RE_085 = 1.1420131577E-04 + progress = 0.055425 +RE_086 = 1.1184395070E-04 + progress = 0.020642 +RE_087 = 9.3393844781E-05 + progress = 0.164963 +RE_088 = 7.7698658700E-05 + progress = 0.168054 +RE_089 = 7.0713667139E-05 + progress = 0.089898 +RE_090 = 6.1873045580E-05 + progress = 0.125020 +RE_091 = 5.9014017124E-05 + progress = 0.046208 +RE_092 = 5.6277319856E-05 + progress = 0.046374 +RE_093 = 4.8811764609E-05 + progress = 0.132657 +RE_094 = 4.1199133294E-05 + progress = 0.155959 +RE_095 = 3.8709501469E-05 + progress = 0.060429 +RE_096 = 3.5475091134E-05 + progress = 0.083556 +RE_097 = 3.2678367972E-05 + progress = 0.078836 +RE_098 = 3.3889330582E-05 - progress =-0.037057 +RE_099 = 2.8515662386E-05 + progress = 0.158565 +RE_100 = 2.8333838607E-05 + progress = 0.006376 +RE_101 = 2.8010623188E-05 + progress = 0.011407 +RE_102 = 2.7222514341E-05 + progress = 0.028136 +RE_103 = 2.7087552171E-05 + progress = 0.004958 +RE_104 = 2.6567760589E-05 + progress = 0.019189 +RE_105 = 2.0468241956E-05 + progress = 0.229583 +RE_106 = 1.9608435640E-05 + progress = 0.042007 +RE_107 = 1.7080788366E-05 + progress = 0.128906 +RE_108 = 1.4998716515E-05 + progress = 0.121896 +RE_109 = 1.3414937900E-05 + progress = 0.105594 +RE_110 = 1.3838295521E-05 - progress =-0.031559 +RE_111 = 1.3825798910E-05 -+ progress = 0.000903 +RE_112 = 1.0595686389E-05 + progress = 0.233629 +RE_113 = 9.7923447754E-06 + progress = 0.075818 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 113 +Total number of matrix-vector products: 113 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4999 +--Everything below is processor times-- +Total time: 0.4837 + Initialization time: 0.1377 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.1299 + make particle: 0.0003 + Internal fields: 0.3452 + one solution: 0.3452 + matvec products: 0.3272 + incident beam: 0.0014 + init solver: 0.0036 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/28.125_46.875/CrossSec-Y b/examples/EELS-sphere/scan/28.125_46.875/CrossSec-Y new file mode 100644 index 00000000..d29b1c58 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_46.875/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.042601045e-23 +Qext = 5.843129915e-28 +Cabs = 9.911177337e-24 +Qabs = 5.554598002e-28 +Cenh = 1.0426010446E-23 +Crad = 5.1483310912E-25 + +EELS and Cathodoluminescence + +Peels = 2.0854532583E-02 +Pcl = 1.0297902447E-03 diff --git a/examples/EELS-sphere/scan/28.125_46.875/log b/examples/EELS-sphere/scan/28.125_46.875/log new file mode 100644 index 00000000..2290c806 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_46.875/log @@ -0,0 +1,175 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/28.125_46.875 -beam electron 100 28.125 46.875 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (28.125,46.875,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.1136503117E+00 - progress =-0.113650 +RE_002 = 1.0177166765E+00 -+ progress = 0.086143 +RE_003 = 9.2286036141E-01 + progress = 0.093205 +RE_004 = 6.3838427600E-01 + progress = 0.308255 +RE_005 = 5.0238922177E-01 + progress = 0.213030 +RE_006 = 4.8512911267E-01 + progress = 0.034356 +RE_007 = 3.9435637376E-01 + progress = 0.187110 +RE_008 = 3.2628936996E-01 + progress = 0.172603 +RE_009 = 2.7704031669E-01 + progress = 0.150937 +RE_010 = 2.6752578383E-01 + progress = 0.034343 +RE_011 = 2.6356583474E-01 + progress = 0.014802 +RE_012 = 2.0894901471E-01 + progress = 0.207223 +RE_013 = 1.7184179154E-01 + progress = 0.177590 +RE_014 = 1.6097830434E-01 + progress = 0.063218 +RE_015 = 1.6532278839E-01 - progress =-0.026988 +RE_016 = 1.5210592165E-01 + progress = 0.079946 +RE_017 = 1.0670528888E-01 + progress = 0.298480 +RE_018 = 9.1020118507E-02 + progress = 0.146995 +RE_019 = 9.0508654652E-02 + progress = 0.005619 +RE_020 = 9.4901124074E-02 - progress =-0.048531 +RE_021 = 7.9708224104E-02 + progress = 0.160092 +RE_022 = 6.2670458755E-02 + progress = 0.213752 +RE_023 = 5.7948720625E-02 + progress = 0.075342 +RE_024 = 5.6076696843E-02 + progress = 0.032305 +RE_025 = 5.5941680857E-02 + progress = 0.002408 +RE_026 = 4.6594293391E-02 + progress = 0.167092 +RE_027 = 4.1029886352E-02 + progress = 0.119423 +RE_028 = 4.2242608548E-02 - progress =-0.029557 +RE_029 = 4.3980339648E-02 - progress =-0.041137 +RE_030 = 3.3924049974E-02 + progress = 0.228654 +RE_031 = 2.3769900821E-02 + progress = 0.299320 +RE_032 = 2.2583117373E-02 + progress = 0.049928 +RE_033 = 2.2404292943E-02 + progress = 0.007919 +RE_034 = 2.0069251583E-02 + progress = 0.104223 +RE_035 = 1.7814237446E-02 + progress = 0.112362 +RE_036 = 1.5724089679E-02 + progress = 0.117330 +RE_037 = 1.6231881680E-02 - progress =-0.032294 +RE_038 = 1.4234771970E-02 + progress = 0.123036 +RE_039 = 1.3426841330E-02 + progress = 0.056758 +RE_040 = 1.0219401458E-02 + progress = 0.238883 +RE_041 = 9.6435799841E-03 + progress = 0.056346 +RE_042 = 9.6991326930E-03 - progress =-0.005761 +RE_043 = 8.3787130340E-03 + progress = 0.136138 +RE_044 = 8.6668750938E-03 - progress =-0.034392 +RE_045 = 7.8215852703E-03 + progress = 0.097531 +RE_046 = 7.9450968374E-03 - progress =-0.015791 +RE_047 = 8.8142805765E-03 - progress =-0.109399 +RE_048 = 6.1314807721E-03 + progress = 0.304370 +RE_049 = 4.8675328050E-03 + progress = 0.206141 +RE_050 = 5.1361835767E-03 - progress =-0.055192 +RE_051 = 4.6260422171E-03 + progress = 0.099323 +RE_052 = 4.5189063712E-03 + progress = 0.023159 +RE_053 = 3.4634994132E-03 + progress = 0.233554 +RE_054 = 3.2238683087E-03 + progress = 0.069188 +RE_055 = 2.5715656019E-03 + progress = 0.202335 +RE_056 = 2.6092456924E-03 - progress =-0.014653 +RE_057 = 2.3078010689E-03 + progress = 0.115529 +RE_058 = 2.0282947702E-03 + progress = 0.121114 +RE_059 = 1.7908314352E-03 + progress = 0.117075 +RE_060 = 1.6527154005E-03 + progress = 0.077124 +RE_061 = 1.5002770361E-03 + progress = 0.092235 +RE_062 = 1.3268266962E-03 + progress = 0.115612 +RE_063 = 1.0875139736E-03 + progress = 0.180365 +RE_064 = 1.0196091409E-03 + progress = 0.062440 +RE_065 = 9.5485741680E-04 + progress = 0.063506 +RE_066 = 9.3018061581E-04 + progress = 0.025843 +RE_067 = 8.8958989494E-04 + progress = 0.043637 +RE_068 = 8.3751014164E-04 + progress = 0.058544 +RE_069 = 7.8428815822E-04 + progress = 0.063548 +RE_070 = 7.1958263672E-04 + progress = 0.082502 +RE_071 = 5.6379227872E-04 + progress = 0.216501 +RE_072 = 5.2010624695E-04 + progress = 0.077486 +RE_073 = 4.2186731819E-04 + progress = 0.188882 +RE_074 = 3.8750039792E-04 + progress = 0.081464 +RE_075 = 3.8376561271E-04 + progress = 0.009638 +RE_076 = 3.1578077183E-04 + progress = 0.177152 +RE_077 = 2.7199425424E-04 + progress = 0.138661 +RE_078 = 2.7088642323E-04 + progress = 0.004073 +RE_079 = 2.5505644371E-04 + progress = 0.058438 +RE_080 = 2.2978667416E-04 + progress = 0.099075 +RE_081 = 1.8971504036E-04 + progress = 0.174386 +RE_082 = 1.5673933155E-04 + progress = 0.173817 +RE_083 = 1.4507447209E-04 + progress = 0.074422 +RE_084 = 1.2684908397E-04 + progress = 0.125628 +RE_085 = 1.0915453994E-04 + progress = 0.139493 +RE_086 = 9.8647871065E-05 + progress = 0.096255 +RE_087 = 9.2404741148E-05 + progress = 0.063287 +RE_088 = 8.9652225444E-05 + progress = 0.029788 +RE_089 = 8.2434123277E-05 + progress = 0.080512 +RE_090 = 7.2999506634E-05 + progress = 0.114450 +RE_091 = 6.3410645152E-05 + progress = 0.131355 +RE_092 = 5.7930632422E-05 + progress = 0.086421 +RE_093 = 5.3321759235E-05 + progress = 0.079558 +RE_094 = 5.1299123727E-05 + progress = 0.037933 +RE_095 = 5.1211062013E-05 + progress = 0.001717 +RE_096 = 5.1372068296E-05 - progress =-0.003144 +RE_097 = 5.1663796056E-05 - progress =-0.005679 +RE_098 = 5.2451021836E-05 - progress =-0.015237 +RE_099 = 3.6108254886E-05 + progress = 0.311581 +RE_100 = 2.8336674030E-05 + progress = 0.215230 +RE_101 = 2.7836208707E-05 + progress = 0.017661 +RE_102 = 2.1707826233E-05 + progress = 0.220159 +RE_103 = 2.0677288359E-05 + progress = 0.047473 +RE_104 = 1.9102945854E-05 + progress = 0.076139 +RE_105 = 1.8206975874E-05 + progress = 0.046902 +RE_106 = 1.8322801461E-05 - progress =-0.006362 +RE_107 = 1.6541573006E-05 + progress = 0.097214 +RE_108 = 1.6166875272E-05 + progress = 0.022652 +RE_109 = 1.4438921310E-05 + progress = 0.106882 +RE_110 = 1.1095494286E-05 + progress = 0.231557 +RE_111 = 1.0395589691E-05 + progress = 0.063080 +RE_112 = 9.3150949737E-06 + progress = 0.103938 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 112 +Total number of matrix-vector products: 112 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4726 +--Everything below is processor times-- +Total time: 0.4655 + Initialization time: 0.1341 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.1269 + make particle: 0.0002 + Internal fields: 0.3309 + one solution: 0.3309 + matvec products: 0.3130 + incident beam: 0.0015 + init solver: 0.0037 + one iteration: 0.0024 + matvec products: 0.0023 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/28.125_56.25/CrossSec-Y b/examples/EELS-sphere/scan/28.125_56.25/CrossSec-Y new file mode 100644 index 00000000..d47fb8a5 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_56.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.293639031e-23 +Qext = 7.250041577e-28 +Cabs = 1.231071288e-23 +Qabs = 6.899388321e-28 +Cenh = 1.2936390311E-23 +Crad = 6.2567742865E-25 + +EELS and Cathodoluminescence + +Peels = 2.5875897078E-02 +Pcl = 1.2515055869E-03 diff --git a/examples/EELS-sphere/scan/28.125_56.25/log b/examples/EELS-sphere/scan/28.125_56.25/log new file mode 100644 index 00000000..dc4d9916 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_56.25/log @@ -0,0 +1,176 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/28.125_56.25 -beam electron 100 28.125 56.25 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (28.125,56.25,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.1327662670E-01 + progress = 0.086723 +RE_002 = 8.2241917353E-01 + progress = 0.099485 +RE_003 = 8.3702688492E-01 - progress =-0.017762 +RE_004 = 7.8911528270E-01 + progress = 0.057240 +RE_005 = 7.3018452545E-01 + progress = 0.074680 +RE_006 = 5.2825785908E-01 + progress = 0.276542 +RE_007 = 4.6061436030E-01 + progress = 0.128050 +RE_008 = 4.0528251470E-01 + progress = 0.120126 +RE_009 = 3.3294346615E-01 + progress = 0.178490 +RE_010 = 3.1598272398E-01 + progress = 0.050942 +RE_011 = 2.9308913892E-01 + progress = 0.072452 +RE_012 = 2.9885481687E-01 - progress =-0.019672 +RE_013 = 2.5703601523E-01 + progress = 0.139930 +RE_014 = 2.4926652338E-01 + progress = 0.030227 +RE_015 = 2.0670747244E-01 + progress = 0.170737 +RE_016 = 1.8094723103E-01 + progress = 0.124622 +RE_017 = 1.8278543372E-01 - progress =-0.010159 +RE_018 = 1.6096809280E-01 + progress = 0.119360 +RE_019 = 1.3754265615E-01 + progress = 0.145528 +RE_020 = 1.4561252646E-01 - progress =-0.058672 +RE_021 = 9.9141461449E-02 + progress = 0.319142 +RE_022 = 8.4364710324E-02 + progress = 0.149047 +RE_023 = 8.3747729264E-02 + progress = 0.007313 +RE_024 = 7.2381146735E-02 + progress = 0.135724 +RE_025 = 6.4687554654E-02 + progress = 0.106293 +RE_026 = 6.9142559212E-02 - progress =-0.068870 +RE_027 = 5.8360507696E-02 + progress = 0.155939 +RE_028 = 5.0381493076E-02 + progress = 0.136719 +RE_029 = 4.6872486256E-02 + progress = 0.069649 +RE_030 = 4.2260867578E-02 + progress = 0.098386 +RE_031 = 4.1672628753E-02 + progress = 0.013919 +RE_032 = 3.8710257229E-02 + progress = 0.071087 +RE_033 = 4.2388884661E-02 - progress =-0.095030 +RE_034 = 4.2552900781E-02 - progress =-0.003869 +RE_035 = 3.2632309472E-02 + progress = 0.233135 +RE_036 = 2.4050918521E-02 + progress = 0.262972 +RE_037 = 2.3347007116E-02 + progress = 0.029268 +RE_038 = 2.7946410735E-02 - progress =-0.197002 +RE_039 = 1.8467390252E-02 + progress = 0.339186 +RE_040 = 2.2599544361E-02 - progress =-0.223754 +RE_041 = 2.1657659424E-02 -+ progress = 0.041677 +RE_042 = 1.3565998941E-02 + progress = 0.373617 +RE_043 = 1.6900100212E-02 - progress =-0.245769 +RE_044 = 1.1267781627E-02 + progress = 0.333271 +RE_045 = 7.7670010306E-03 + progress = 0.310689 +RE_046 = 9.0202291554E-03 - progress =-0.161353 +RE_047 = 9.3476020349E-03 - progress =-0.036293 +RE_048 = 7.9637969670E-03 -+ progress = 0.148039 +RE_049 = 9.1491054465E-03 - progress =-0.148837 +RE_050 = 1.0135348650E-02 - progress =-0.107797 +RE_051 = 6.2999219312E-03 + progress = 0.378421 +RE_052 = 5.5549418905E-03 + progress = 0.118252 +RE_053 = 4.7802090398E-03 + progress = 0.139467 +RE_054 = 4.8495509069E-03 - progress =-0.014506 +RE_055 = 4.3006989036E-03 + progress = 0.113176 +RE_056 = 3.5622768503E-03 + progress = 0.171698 +RE_057 = 2.8588082567E-03 + progress = 0.197477 +RE_058 = 2.8904375994E-03 - progress =-0.011064 +RE_059 = 2.4640513163E-03 + progress = 0.147516 +RE_060 = 2.0754013052E-03 + progress = 0.157728 +RE_061 = 1.8926137277E-03 + progress = 0.088073 +RE_062 = 1.5995864817E-03 + progress = 0.154827 +RE_063 = 1.4450791505E-03 + progress = 0.096592 +RE_064 = 1.4103501021E-03 + progress = 0.024033 +RE_065 = 1.0474325101E-03 + progress = 0.257324 +RE_066 = 1.0560656282E-03 - progress =-0.008242 +RE_067 = 9.8907119423E-04 + progress = 0.063438 +RE_068 = 8.9798684121E-04 + progress = 0.092091 +RE_069 = 7.9867191420E-04 + progress = 0.110597 +RE_070 = 7.4327713436E-04 + progress = 0.069359 +RE_071 = 6.4532138651E-04 + progress = 0.131789 +RE_072 = 6.2025754087E-04 + progress = 0.038839 +RE_073 = 5.1934319581E-04 + progress = 0.162697 +RE_074 = 4.2291698289E-04 + progress = 0.185670 +RE_075 = 4.1057000718E-04 + progress = 0.029195 +RE_076 = 3.5368401276E-04 + progress = 0.138554 +RE_077 = 3.0304201353E-04 + progress = 0.143184 +RE_078 = 2.9123218510E-04 + progress = 0.038971 +RE_079 = 2.5082307410E-04 + progress = 0.138752 +RE_080 = 2.2668302490E-04 + progress = 0.096243 +RE_081 = 2.1299049299E-04 + progress = 0.060404 +RE_082 = 1.8933082749E-04 + progress = 0.111083 +RE_083 = 1.8227541743E-04 + progress = 0.037265 +RE_084 = 1.7365935217E-04 + progress = 0.047269 +RE_085 = 1.5264643428E-04 + progress = 0.121001 +RE_086 = 1.4140605324E-04 + progress = 0.073637 +RE_087 = 1.3411692464E-04 + progress = 0.051548 +RE_088 = 1.1940053800E-04 + progress = 0.109728 +RE_089 = 1.0155982383E-04 + progress = 0.149419 +RE_090 = 9.6742211923E-05 + progress = 0.047436 +RE_091 = 8.3150675964E-05 + progress = 0.140492 +RE_092 = 7.5927959687E-05 + progress = 0.086863 +RE_093 = 7.0546631460E-05 + progress = 0.070874 +RE_094 = 6.3045489305E-05 + progress = 0.106329 +RE_095 = 5.8186799289E-05 + progress = 0.077066 +RE_096 = 5.4031321307E-05 + progress = 0.071416 +RE_097 = 4.2942056086E-05 + progress = 0.205238 +RE_098 = 4.0456120523E-05 + progress = 0.057890 +RE_099 = 3.8604231523E-05 + progress = 0.045775 +RE_100 = 3.9479955852E-05 - progress =-0.022685 +RE_101 = 3.3667138799E-05 + progress = 0.147235 +RE_102 = 2.8493602563E-05 + progress = 0.153667 +RE_103 = 2.4687307923E-05 + progress = 0.133584 +RE_104 = 2.2862739487E-05 + progress = 0.073907 +RE_105 = 2.1219363702E-05 + progress = 0.071880 +RE_106 = 1.8690839862E-05 + progress = 0.119161 +RE_107 = 1.7025557589E-05 + progress = 0.089096 +RE_108 = 1.6430645070E-05 + progress = 0.034942 +RE_109 = 1.4341957550E-05 + progress = 0.127121 +RE_110 = 1.3075199411E-05 + progress = 0.088325 +RE_111 = 1.2382828862E-05 + progress = 0.052953 +RE_112 = 1.0631298465E-05 + progress = 0.141448 +RE_113 = 9.5677300278E-06 + progress = 0.100041 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 113 +Total number of matrix-vector products: 113 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4602 +--Everything below is processor times-- +Total time: 0.4515 + Initialization time: 0.1356 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.1280 + make particle: 0.0002 + Internal fields: 0.3151 + one solution: 0.3151 + matvec products: 0.2986 + incident beam: 0.0015 + init solver: 0.0022 + one iteration: 0.0033 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/28.125_65.625/CrossSec-Y b/examples/EELS-sphere/scan/28.125_65.625/CrossSec-Y new file mode 100644 index 00000000..65a995b4 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_65.625/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.587767097e-23 +Qext = 8.898446316e-28 +Cabs = 1.513711569e-23 +Qabs = 8.483411171e-28 +Cenh = 1.5877670975E-23 +Crad = 7.4055528865E-25 + +EELS and Cathodoluminescence + +Peels = 3.1759166980E-02 +Pcl = 1.4812889817E-03 diff --git a/examples/EELS-sphere/scan/28.125_65.625/log b/examples/EELS-sphere/scan/28.125_65.625/log new file mode 100644 index 00000000..b14b2ebe --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_65.625/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/28.125_65.625 -beam electron 100 28.125 65.625 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (28.125,65.625,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.6103302485E-01 + progress = 0.038967 +RE_002 = 8.6067921584E-01 + progress = 0.104423 +RE_003 = 8.6691952663E-01 - progress =-0.007250 +RE_004 = 8.8821858834E-01 - progress =-0.024569 +RE_005 = 8.2044707599E-01 + progress = 0.076300 +RE_006 = 7.0983068842E-01 + progress = 0.134825 +RE_007 = 6.7268232465E-01 + progress = 0.052334 +RE_008 = 5.7675419388E-01 + progress = 0.142605 +RE_009 = 5.6849930472E-01 + progress = 0.014313 +RE_010 = 5.2417569891E-01 + progress = 0.077966 +RE_011 = 5.2982770665E-01 - progress =-0.010783 +RE_012 = 5.2152794261E-01 + progress = 0.015665 +RE_013 = 5.2374409015E-01 - progress =-0.004249 +RE_014 = 5.0979616101E-01 + progress = 0.026631 +RE_015 = 5.0567520624E-01 + progress = 0.008084 +RE_016 = 3.7976729388E-01 + progress = 0.248990 +RE_017 = 3.7635139087E-01 + progress = 0.008995 +RE_018 = 3.5121424159E-01 + progress = 0.066792 +RE_019 = 3.3875708195E-01 + progress = 0.035469 +RE_020 = 2.6492718403E-01 + progress = 0.217943 +RE_021 = 2.0736654699E-01 + progress = 0.217270 +RE_022 = 2.0504702662E-01 + progress = 0.011186 +RE_023 = 1.8577746795E-01 + progress = 0.093976 +RE_024 = 1.7294108280E-01 + progress = 0.069095 +RE_025 = 1.5056770639E-01 + progress = 0.129370 +RE_026 = 1.4922878713E-01 + progress = 0.008892 +RE_027 = 1.4090637904E-01 + progress = 0.055769 +RE_028 = 1.3088146455E-01 + progress = 0.071146 +RE_029 = 1.3113861525E-01 - progress =-0.001965 +RE_030 = 1.2666806294E-01 + progress = 0.034090 +RE_031 = 1.2968638381E-01 - progress =-0.023829 +RE_032 = 1.1393366451E-01 + progress = 0.121468 +RE_033 = 1.1603525965E-01 - progress =-0.018446 +RE_034 = 8.2135790317E-02 + progress = 0.292148 +RE_035 = 7.8153131331E-02 + progress = 0.048489 +RE_036 = 7.5703601022E-02 + progress = 0.031343 +RE_037 = 6.7378180704E-02 + progress = 0.109974 +RE_038 = 5.0762142547E-02 + progress = 0.246609 +RE_039 = 5.1519365364E-02 - progress =-0.014917 +RE_040 = 5.1435226179E-02 -+ progress = 0.001633 +RE_041 = 4.9126879580E-02 + progress = 0.044879 +RE_042 = 4.3998227926E-02 + progress = 0.104396 +RE_043 = 4.2908878781E-02 + progress = 0.024759 +RE_044 = 4.3207123882E-02 - progress =-0.006951 +RE_045 = 4.1229589562E-02 + progress = 0.045769 +RE_046 = 4.1338450167E-02 - progress =-0.002640 +RE_047 = 3.1029512223E-02 + progress = 0.249379 +RE_048 = 2.9360749240E-02 + progress = 0.053780 +RE_049 = 2.7988108311E-02 + progress = 0.046751 +RE_050 = 2.7809259253E-02 + progress = 0.006390 +RE_051 = 2.2123536076E-02 + progress = 0.204454 +RE_052 = 1.9636433743E-02 + progress = 0.112419 +RE_053 = 1.5013590820E-02 + progress = 0.235422 +RE_054 = 1.3074646620E-02 + progress = 0.129146 +RE_055 = 9.0649100054E-03 + progress = 0.306680 +RE_056 = 8.2349971939E-03 + progress = 0.091552 +RE_057 = 6.6019202563E-03 + progress = 0.198309 +RE_058 = 4.8846530450E-03 + progress = 0.260116 +RE_059 = 4.4612422926E-03 + progress = 0.086682 +RE_060 = 3.6762224016E-03 + progress = 0.175964 +RE_061 = 3.3367931133E-03 + progress = 0.092331 +RE_062 = 2.9786320814E-03 + progress = 0.107337 +RE_063 = 2.6104104427E-03 + progress = 0.123621 +RE_064 = 2.3952148212E-03 + progress = 0.082437 +RE_065 = 2.1955867284E-03 + progress = 0.083345 +RE_066 = 1.9843124868E-03 + progress = 0.096227 +RE_067 = 1.7578813955E-03 + progress = 0.114111 +RE_068 = 1.6039793172E-03 + progress = 0.087550 +RE_069 = 1.5012384206E-03 + progress = 0.064054 +RE_070 = 1.3572672884E-03 + progress = 0.095902 +RE_071 = 1.2271382632E-03 + progress = 0.095876 +RE_072 = 1.0845258138E-03 + progress = 0.116215 +RE_073 = 9.8839557691E-04 + progress = 0.088638 +RE_074 = 9.0418521973E-04 + progress = 0.085199 +RE_075 = 8.2665647754E-04 + progress = 0.085744 +RE_076 = 7.5419941563E-04 + progress = 0.087651 +RE_077 = 6.8946242377E-04 + progress = 0.085835 +RE_078 = 6.3939781942E-04 + progress = 0.072614 +RE_079 = 5.7404156289E-04 + progress = 0.102215 +RE_080 = 5.3717285319E-04 + progress = 0.064227 +RE_081 = 4.8514506779E-04 + progress = 0.096855 +RE_082 = 4.5762680341E-04 + progress = 0.056722 +RE_083 = 4.2633431985E-04 + progress = 0.068380 +RE_084 = 3.8437191467E-04 + progress = 0.098426 +RE_085 = 3.5215937992E-04 + progress = 0.083806 +RE_086 = 3.1783372511E-04 + progress = 0.097472 +RE_087 = 2.9305210844E-04 + progress = 0.077970 +RE_088 = 2.6981387759E-04 + progress = 0.079297 +RE_089 = 2.4433363834E-04 + progress = 0.094436 +RE_090 = 2.2465950254E-04 + progress = 0.080522 +RE_091 = 2.1255419003E-04 + progress = 0.053883 +RE_092 = 1.9657058352E-04 + progress = 0.075198 +RE_093 = 1.8192580517E-04 + progress = 0.074501 +RE_094 = 1.6778516419E-04 + progress = 0.077728 +RE_095 = 1.5478659940E-04 + progress = 0.077471 +RE_096 = 1.4208135058E-04 + progress = 0.082082 +RE_097 = 1.3042245350E-04 + progress = 0.082058 +RE_098 = 1.2013103481E-04 + progress = 0.078908 +RE_099 = 1.1171334430E-04 + progress = 0.070071 +RE_100 = 1.0146200742E-04 + progress = 0.091765 +RE_101 = 9.6089078962E-05 + progress = 0.052955 +RE_102 = 9.1520462272E-05 + progress = 0.047546 +RE_103 = 9.2106763900E-05 - progress =-0.006406 +RE_104 = 8.9254281219E-05 + progress = 0.030969 +RE_105 = 8.9418226465E-05 - progress =-0.001837 +RE_106 = 8.2807651141E-05 + progress = 0.073929 +RE_107 = 6.8822302200E-05 + progress = 0.168890 +RE_108 = 6.2176997975E-05 + progress = 0.096557 +RE_109 = 5.1874081784E-05 + progress = 0.165703 +RE_110 = 4.2010539788E-05 + progress = 0.190144 +RE_111 = 3.6033257929E-05 + progress = 0.142281 +RE_112 = 3.1747368513E-05 + progress = 0.118943 +RE_113 = 2.7209952886E-05 + progress = 0.142923 +RE_114 = 2.3697802260E-05 + progress = 0.129076 +RE_115 = 2.1215703383E-05 + progress = 0.104740 +RE_116 = 1.8694615130E-05 + progress = 0.118831 +RE_117 = 1.7048304974E-05 + progress = 0.088063 +RE_118 = 1.5392699377E-05 + progress = 0.097113 +RE_119 = 1.4221597137E-05 + progress = 0.076082 +RE_120 = 1.3350259581E-05 + progress = 0.061269 +RE_121 = 1.2206388005E-05 + progress = 0.085682 +RE_122 = 1.1023065327E-05 + progress = 0.096943 +RE_123 = 9.9736741247E-06 + progress = 0.095200 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5254 +--Everything below is processor times-- +Total time: 0.5176 + Initialization time: 0.1341 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1267 + make particle: 0.0002 + Internal fields: 0.3830 + one solution: 0.3830 + matvec products: 0.3636 + incident beam: 0.0016 + init solver: 0.0038 + one iteration: 0.0025 + matvec products: 0.0024 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/28.125_75.0/CrossSec-Y b/examples/EELS-sphere/scan/28.125_75.0/CrossSec-Y new file mode 100644 index 00000000..71cf304a --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_75.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 7.597530517e-24 +Qext = 4.257942966e-28 +Cabs = 7.130037294e-24 +Qabs = 3.995942112e-28 +Cenh = 7.5975305172E-24 +Crad = 4.6749322346E-25 + +EELS and Cathodoluminescence + +Peels = 1.5196891327E-02 +Pcl = 9.3509906896E-04 diff --git a/examples/EELS-sphere/scan/28.125_75.0/log b/examples/EELS-sphere/scan/28.125_75.0/log new file mode 100644 index 00000000..7f1cdbb1 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_75.0/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/28.125_75.0 -beam electron 100 28.125 75.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (28.125,75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.4412001616E-01 + progress = 0.155880 +RE_002 = 8.5038972532E-01 - progress =-0.007428 +RE_003 = 7.8341493538E-01 + progress = 0.078758 +RE_004 = 7.5763052202E-01 + progress = 0.032913 +RE_005 = 6.8384246208E-01 + progress = 0.097393 +RE_006 = 5.9459117731E-01 + progress = 0.130514 +RE_007 = 5.3525605938E-01 + progress = 0.099791 +RE_008 = 5.3199014104E-01 + progress = 0.006102 +RE_009 = 4.6145154032E-01 + progress = 0.132594 +RE_010 = 3.9452386514E-01 + progress = 0.145037 +RE_011 = 3.4654067112E-01 + progress = 0.121623 +RE_012 = 3.0700863585E-01 + progress = 0.114076 +RE_013 = 2.7742257491E-01 + progress = 0.096369 +RE_014 = 2.5335768967E-01 + progress = 0.086745 +RE_015 = 2.4065063827E-01 + progress = 0.050155 +RE_016 = 2.3397450558E-01 + progress = 0.027742 +RE_017 = 2.1345594553E-01 + progress = 0.087696 +RE_018 = 1.8580888050E-01 + progress = 0.129521 +RE_019 = 1.6205850611E-01 + progress = 0.127822 +RE_020 = 1.4700348606E-01 + progress = 0.092899 +RE_021 = 1.3349127979E-01 + progress = 0.091918 +RE_022 = 1.2047296249E-01 + progress = 0.097522 +RE_023 = 1.0935063603E-01 + progress = 0.092322 +RE_024 = 9.9282061311E-02 + progress = 0.092076 +RE_025 = 9.0654010781E-02 + progress = 0.086904 +RE_026 = 8.1504515394E-02 + progress = 0.100928 +RE_027 = 7.6498223889E-02 + progress = 0.061423 +RE_028 = 6.9726057164E-02 + progress = 0.088527 +RE_029 = 6.3972691461E-02 + progress = 0.082514 +RE_030 = 5.8510156417E-02 + progress = 0.085389 +RE_031 = 5.1756877484E-02 + progress = 0.115421 +RE_032 = 4.6901110033E-02 + progress = 0.093819 +RE_033 = 4.2565086942E-02 + progress = 0.092450 +RE_034 = 3.8434103085E-02 + progress = 0.097051 +RE_035 = 3.4634588845E-02 + progress = 0.098858 +RE_036 = 3.1914490067E-02 + progress = 0.078537 +RE_037 = 2.9098699680E-02 + progress = 0.088229 +RE_038 = 2.6564644360E-02 + progress = 0.087085 +RE_039 = 2.4704346173E-02 + progress = 0.070029 +RE_040 = 2.2818957030E-02 + progress = 0.076318 +RE_041 = 2.1312826874E-02 + progress = 0.066003 +RE_042 = 2.0128341588E-02 + progress = 0.055576 +RE_043 = 1.8634923180E-02 + progress = 0.074195 +RE_044 = 1.8174591502E-02 + progress = 0.024703 +RE_045 = 1.7339214232E-02 + progress = 0.045964 +RE_046 = 1.6583103784E-02 + progress = 0.043607 +RE_047 = 1.6592386249E-02 - progress =-0.000560 +RE_048 = 1.6338144788E-02 + progress = 0.015323 +RE_049 = 1.6415936522E-02 - progress =-0.004761 +RE_050 = 1.5058557601E-02 + progress = 0.082687 +RE_051 = 1.2546271893E-02 + progress = 0.166834 +RE_052 = 1.1378918593E-02 + progress = 0.093044 +RE_053 = 1.0289243848E-02 + progress = 0.095763 +RE_054 = 9.5242002200E-03 + progress = 0.074354 +RE_055 = 9.1934010114E-03 + progress = 0.034732 +RE_056 = 8.6656660011E-03 + progress = 0.057404 +RE_057 = 8.5711186387E-03 + progress = 0.010911 +RE_058 = 7.8474778866E-03 + progress = 0.084428 +RE_059 = 7.3600978957E-03 + progress = 0.062107 +RE_060 = 6.9307510255E-03 + progress = 0.058334 +RE_061 = 6.4317914892E-03 + progress = 0.071992 +RE_062 = 6.3478064316E-03 + progress = 0.013058 +RE_063 = 4.9860550696E-03 + progress = 0.214523 +RE_064 = 4.6101698303E-03 + progress = 0.075387 +RE_065 = 3.4788439112E-03 + progress = 0.245398 +RE_066 = 3.4239116715E-03 + progress = 0.015790 +RE_067 = 3.0255920040E-03 + progress = 0.116335 +RE_068 = 2.8453697546E-03 + progress = 0.059566 +RE_069 = 2.2330595892E-03 + progress = 0.215195 +RE_070 = 1.9498375173E-03 + progress = 0.126831 +RE_071 = 1.7813845995E-03 + progress = 0.086393 +RE_072 = 1.6969613644E-03 + progress = 0.047392 +RE_073 = 1.5360293687E-03 + progress = 0.094835 +RE_074 = 1.4878996141E-03 + progress = 0.031334 +RE_075 = 1.3444851445E-03 + progress = 0.096387 +RE_076 = 1.2186018959E-03 + progress = 0.093629 +RE_077 = 1.1071356732E-03 + progress = 0.091471 +RE_078 = 1.0051465900E-03 + progress = 0.092120 +RE_079 = 9.0417618996E-04 + progress = 0.100453 +RE_080 = 7.9681026465E-04 + progress = 0.118744 +RE_081 = 7.4207465870E-04 + progress = 0.068693 +RE_082 = 6.8576445539E-04 + progress = 0.075882 +RE_083 = 6.1926590881E-04 + progress = 0.096970 +RE_084 = 5.6409688193E-04 + progress = 0.089088 +RE_085 = 5.2157653304E-04 + progress = 0.075378 +RE_086 = 4.8961528766E-04 + progress = 0.061278 +RE_087 = 4.5995140234E-04 + progress = 0.060586 +RE_088 = 4.3489511397E-04 + progress = 0.054476 +RE_089 = 4.1468255062E-04 + progress = 0.046477 +RE_090 = 3.7197345233E-04 + progress = 0.102992 +RE_091 = 3.6260689892E-04 + progress = 0.025181 +RE_092 = 3.1770970835E-04 + progress = 0.123818 +RE_093 = 2.8906713240E-04 + progress = 0.090153 +RE_094 = 2.5065116749E-04 + progress = 0.132896 +RE_095 = 2.3128872928E-04 + progress = 0.077249 +RE_096 = 2.1075843179E-04 + progress = 0.088765 +RE_097 = 1.9109044921E-04 + progress = 0.093320 +RE_098 = 1.6644094256E-04 + progress = 0.128994 +RE_099 = 1.5563628714E-04 + progress = 0.064916 +RE_100 = 1.4166120474E-04 + progress = 0.089793 +RE_101 = 1.3908594385E-04 + progress = 0.018179 +RE_102 = 1.2346097521E-04 + progress = 0.112340 +RE_103 = 1.1591763040E-04 + progress = 0.061099 +RE_104 = 1.0976655660E-04 + progress = 0.053064 +RE_105 = 1.0111419391E-04 + progress = 0.078825 +RE_106 = 9.5015562098E-05 + progress = 0.060314 +RE_107 = 8.7213194360E-05 + progress = 0.082117 +RE_108 = 5.1265202629E-05 + progress = 0.412185 +RE_109 = 4.1230992137E-05 + progress = 0.195731 +RE_110 = 3.7701424150E-05 + progress = 0.085605 +RE_111 = 3.7798858867E-05 - progress =-0.002584 +RE_112 = 3.7925779791E-05 - progress =-0.003358 +RE_113 = 3.6372393766E-05 + progress = 0.040959 +RE_114 = 3.1160763619E-05 + progress = 0.143285 +RE_115 = 2.7929520175E-05 + progress = 0.103696 +RE_116 = 2.4797690646E-05 + progress = 0.112133 +RE_117 = 2.3228317108E-05 + progress = 0.063287 +RE_118 = 1.9889751541E-05 + progress = 0.143728 +RE_119 = 1.7445481312E-05 + progress = 0.122891 +RE_120 = 1.5080009624E-05 + progress = 0.135592 +RE_121 = 1.3289670645E-05 + progress = 0.118723 +RE_122 = 1.1851532445E-05 + progress = 0.108215 +RE_123 = 1.1238093673E-05 + progress = 0.051760 +RE_124 = 1.0124701690E-05 + progress = 0.099073 +RE_125 = 1.0096993114E-05 + progress = 0.002737 +RE_126 = 9.3287057921E-06 + progress = 0.076091 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5072 +--Everything below is processor times-- +Total time: 0.5007 + Initialization time: 0.1034 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.0961 + make particle: 0.0002 + Internal fields: 0.3965 + one solution: 0.3965 + matvec products: 0.3758 + incident beam: 0.0017 + init solver: 0.0034 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/28.125_84.375/CrossSec-Y b/examples/EELS-sphere/scan/28.125_84.375/CrossSec-Y new file mode 100644 index 00000000..2df1191b --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_84.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.450854141e-24 +Qext = 1.933988957e-28 +Cabs = 3.179869979e-24 +Qabs = 1.7821192e-28 +Cenh = 3.4508541414E-24 +Crad = 2.7098416253E-25 + +EELS and Cathodoluminescence + +Peels = 6.9025396151E-03 +Pcl = 5.4203360684E-04 diff --git a/examples/EELS-sphere/scan/28.125_84.375/log b/examples/EELS-sphere/scan/28.125_84.375/log new file mode 100644 index 00000000..31a77a81 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_84.375/log @@ -0,0 +1,191 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/28.125_84.375 -beam electron 100 28.125 84.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (28.125,84.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0739905792E-01 + progress = 0.192601 +RE_002 = 7.7796034043E-01 + progress = 0.036461 +RE_003 = 8.4785359387E-01 - progress =-0.089842 +RE_004 = 8.4842617689E-01 - progress =-0.000675 +RE_005 = 8.8296475864E-01 - progress =-0.040709 +RE_006 = 7.7927658725E-01 -+ progress = 0.117432 +RE_007 = 7.5273078849E-01 + progress = 0.034065 +RE_008 = 7.5875658224E-01 - progress =-0.008005 +RE_009 = 7.5533354908E-01 -+ progress = 0.004511 +RE_010 = 6.5466935275E-01 + progress = 0.133271 +RE_011 = 6.3489243842E-01 + progress = 0.030209 +RE_012 = 4.1128191670E-01 + progress = 0.352202 +RE_013 = 3.7706650029E-01 + progress = 0.083192 +RE_014 = 3.0572636532E-01 + progress = 0.189198 +RE_015 = 3.0577664830E-01 - progress =-0.000164 +RE_016 = 3.0781268814E-01 - progress =-0.006659 +RE_017 = 2.7913439511E-01 + progress = 0.093168 +RE_018 = 2.7576370204E-01 + progress = 0.012076 +RE_019 = 2.7755708053E-01 - progress =-0.006503 +RE_020 = 2.3562316441E-01 + progress = 0.151082 +RE_021 = 2.1097869391E-01 + progress = 0.104593 +RE_022 = 1.9142841824E-01 + progress = 0.092665 +RE_023 = 1.6785462484E-01 + progress = 0.123147 +RE_024 = 1.6916144860E-01 - progress =-0.007785 +RE_025 = 1.6224358069E-01 + progress = 0.040895 +RE_026 = 1.4181872507E-01 + progress = 0.125890 +RE_027 = 1.4418085074E-01 - progress =-0.016656 +RE_028 = 1.3330513470E-01 + progress = 0.075431 +RE_029 = 1.2712059112E-01 + progress = 0.046394 +RE_030 = 1.2201552367E-01 + progress = 0.040159 +RE_031 = 1.1267834456E-01 + progress = 0.076525 +RE_032 = 8.8728236682E-02 + progress = 0.212553 +RE_033 = 7.6713854289E-02 + progress = 0.135407 +RE_034 = 5.8292371702E-02 + progress = 0.240132 +RE_035 = 5.6040732880E-02 + progress = 0.038627 +RE_036 = 4.9150168073E-02 + progress = 0.122956 +RE_037 = 4.6182556817E-02 + progress = 0.060378 +RE_038 = 4.2665299527E-02 + progress = 0.076160 +RE_039 = 4.1010405218E-02 + progress = 0.038788 +RE_040 = 3.8600239595E-02 + progress = 0.058770 +RE_041 = 3.7109934922E-02 + progress = 0.038609 +RE_042 = 3.7427758725E-02 - progress =-0.008564 +RE_043 = 3.5512987646E-02 + progress = 0.051159 +RE_044 = 2.9920782752E-02 + progress = 0.157469 +RE_045 = 2.7770908316E-02 + progress = 0.071852 +RE_046 = 2.5877269453E-02 + progress = 0.068188 +RE_047 = 2.2428767587E-02 + progress = 0.133264 +RE_048 = 2.1192273722E-02 + progress = 0.055130 +RE_049 = 1.9250196978E-02 + progress = 0.091641 +RE_050 = 1.9392329688E-02 - progress =-0.007383 +RE_051 = 1.7507902943E-02 + progress = 0.097174 +RE_052 = 1.7690871142E-02 - progress =-0.010451 +RE_053 = 1.2434354881E-02 + progress = 0.297132 +RE_054 = 1.1450210066E-02 + progress = 0.079147 +RE_055 = 1.0722432771E-02 + progress = 0.063560 +RE_056 = 9.4149676489E-03 + progress = 0.121937 +RE_057 = 8.7233122965E-03 + progress = 0.073463 +RE_058 = 8.5410359433E-03 + progress = 0.020895 +RE_059 = 8.1557069622E-03 + progress = 0.045115 +RE_060 = 6.4343202736E-03 + progress = 0.211065 +RE_061 = 5.8073366053E-03 + progress = 0.097444 +RE_062 = 5.3384414231E-03 + progress = 0.080742 +RE_063 = 5.0840309255E-03 + progress = 0.047656 +RE_064 = 4.8118553297E-03 + progress = 0.053535 +RE_065 = 4.6835136502E-03 + progress = 0.026672 +RE_066 = 4.1310184648E-03 + progress = 0.117966 +RE_067 = 3.0327515023E-03 + progress = 0.265859 +RE_068 = 2.5747289709E-03 + progress = 0.151025 +RE_069 = 2.1608690215E-03 + progress = 0.160739 +RE_070 = 1.9109109070E-03 + progress = 0.115675 +RE_071 = 1.7490361270E-03 + progress = 0.084711 +RE_072 = 1.7245188837E-03 + progress = 0.014018 +RE_073 = 1.4175542902E-03 + progress = 0.178000 +RE_074 = 1.4620026080E-03 - progress =-0.031356 +RE_075 = 1.4375836740E-03 -+ progress = 0.016702 +RE_076 = 1.2861822200E-03 + progress = 0.105317 +RE_077 = 1.2326305372E-03 + progress = 0.041636 +RE_078 = 1.1632233801E-03 + progress = 0.056308 +RE_079 = 1.1266595541E-03 + progress = 0.031433 +RE_080 = 1.0957799551E-03 + progress = 0.027408 +RE_081 = 1.0444173113E-03 + progress = 0.046873 +RE_082 = 9.6728056139E-04 + progress = 0.073856 +RE_083 = 8.6409160418E-04 + progress = 0.106679 +RE_084 = 7.4633554212E-04 + progress = 0.136277 +RE_085 = 6.5905341087E-04 + progress = 0.116948 +RE_086 = 4.9259531870E-04 + progress = 0.252571 +RE_087 = 4.0157867768E-04 + progress = 0.184770 +RE_088 = 3.6600764222E-04 + progress = 0.088578 +RE_089 = 3.5427676331E-04 + progress = 0.032051 +RE_090 = 3.4671292726E-04 + progress = 0.021350 +RE_091 = 2.9620433822E-04 + progress = 0.145678 +RE_092 = 2.8475193350E-04 + progress = 0.038664 +RE_093 = 2.5366838243E-04 + progress = 0.109160 +RE_094 = 2.2217749320E-04 + progress = 0.124142 +RE_095 = 2.0949303202E-04 + progress = 0.057092 +RE_096 = 1.9905655067E-04 + progress = 0.049818 +RE_097 = 1.8589719558E-04 + progress = 0.066109 +RE_098 = 1.8723212922E-04 - progress =-0.007181 +RE_099 = 1.8913549812E-04 - progress =-0.010166 +RE_100 = 1.5308979025E-04 + progress = 0.190581 +RE_101 = 9.7999498549E-05 + progress = 0.359856 +RE_102 = 9.0244409497E-05 + progress = 0.079134 +RE_103 = 8.0016273423E-05 + progress = 0.113338 +RE_104 = 7.8065266413E-05 + progress = 0.024383 +RE_105 = 7.6708950184E-05 + progress = 0.017374 +RE_106 = 7.5550012607E-05 + progress = 0.015108 +RE_107 = 6.9861064193E-05 + progress = 0.075300 +RE_108 = 6.8592796767E-05 + progress = 0.018154 +RE_109 = 6.6467998341E-05 + progress = 0.030977 +RE_110 = 5.8745184351E-05 + progress = 0.116188 +RE_111 = 5.6143232543E-05 + progress = 0.044292 +RE_112 = 5.0193848937E-05 + progress = 0.105968 +RE_113 = 4.4626391055E-05 + progress = 0.110919 +RE_114 = 3.5979111759E-05 + progress = 0.193771 +RE_115 = 3.6348682127E-05 - progress =-0.010272 +RE_116 = 3.4323815099E-05 + progress = 0.055707 +RE_117 = 2.9116324929E-05 + progress = 0.151717 +RE_118 = 2.6671264876E-05 + progress = 0.083976 +RE_119 = 1.9634440508E-05 + progress = 0.263835 +RE_120 = 1.7502021046E-05 + progress = 0.108606 +RE_121 = 1.5225553441E-05 + progress = 0.130069 +RE_122 = 1.4893491641E-05 + progress = 0.021810 +RE_123 = 1.4630765651E-05 + progress = 0.017640 +RE_124 = 1.4513645154E-05 + progress = 0.008005 +RE_125 = 1.2534370055E-05 + progress = 0.136373 +RE_126 = 1.1636005180E-05 + progress = 0.071672 +RE_127 = 1.0590181256E-05 + progress = 0.089878 +RE_128 = 9.3576365548E-06 + progress = 0.116386 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 128 +Total number of matrix-vector products: 128 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5152 +--Everything below is processor times-- +Total time: 0.5045 + Initialization time: 0.1205 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.1127 + make particle: 0.0002 + Internal fields: 0.3832 + one solution: 0.3832 + matvec products: 0.3640 + incident beam: 0.0013 + init solver: 0.0026 + one iteration: 0.0035 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/28.125_9.375/CrossSec-Y b/examples/EELS-sphere/scan/28.125_9.375/CrossSec-Y new file mode 100644 index 00000000..6cf43832 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_9.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.020290846e-23 +Qext = 5.718095135e-28 +Cabs = 9.717706661e-24 +Qabs = 5.44616973e-28 +Cenh = 1.0202908455E-23 +Crad = 4.8520179442E-25 + +EELS and Cathodoluminescence + +Peels = 2.0408274855E-02 +Pcl = 9.7052047697E-04 diff --git a/examples/EELS-sphere/scan/28.125_9.375/log b/examples/EELS-sphere/scan/28.125_9.375/log new file mode 100644 index 00000000..e48cc443 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_9.375/log @@ -0,0 +1,183 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/28.125_9.375 -beam electron 100 28.125 9.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (28.125,9.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 4.4603886560E-01 + progress = 0.553961 +RE_002 = 4.2439481171E-01 + progress = 0.048525 +RE_003 = 4.2666420292E-01 - progress =-0.005347 +RE_004 = 4.6264742870E-01 - progress =-0.084336 +RE_005 = 4.0670517472E-01 + progress = 0.120918 +RE_006 = 2.7474925963E-01 + progress = 0.324451 +RE_007 = 2.6582911911E-01 + progress = 0.032466 +RE_008 = 2.7625022961E-01 - progress =-0.039202 +RE_009 = 2.8980480705E-01 - progress =-0.049066 +RE_010 = 2.0190664633E-01 + progress = 0.303301 +RE_011 = 1.9303354185E-01 + progress = 0.043947 +RE_012 = 1.8600011395E-01 + progress = 0.036436 +RE_013 = 1.5631975300E-01 + progress = 0.159572 +RE_014 = 1.6585151872E-01 - progress =-0.060976 +RE_015 = 1.3817997000E-01 + progress = 0.166845 +RE_016 = 1.2052326307E-01 + progress = 0.127781 +RE_017 = 9.8779767948E-02 + progress = 0.180409 +RE_018 = 9.5626559735E-02 + progress = 0.031922 +RE_019 = 8.0159898752E-02 + progress = 0.161740 +RE_020 = 6.6311542995E-02 + progress = 0.172759 +RE_021 = 5.6612107712E-02 + progress = 0.146271 +RE_022 = 5.1325058662E-02 + progress = 0.093391 +RE_023 = 4.6925712657E-02 + progress = 0.085715 +RE_024 = 4.6858699394E-02 + progress = 0.001428 +RE_025 = 4.1059045776E-02 + progress = 0.123769 +RE_026 = 4.1324240791E-02 - progress =-0.006459 +RE_027 = 3.8484079417E-02 + progress = 0.068729 +RE_028 = 3.1991336642E-02 + progress = 0.168712 +RE_029 = 2.8406743104E-02 + progress = 0.112049 +RE_030 = 2.7897151868E-02 + progress = 0.017939 +RE_031 = 2.4682092613E-02 + progress = 0.115247 +RE_032 = 2.2088619192E-02 + progress = 0.105075 +RE_033 = 2.0526177856E-02 + progress = 0.070735 +RE_034 = 1.9814652351E-02 + progress = 0.034664 +RE_035 = 1.8712327191E-02 + progress = 0.055632 +RE_036 = 1.7135544583E-02 + progress = 0.084264 +RE_037 = 1.6567551266E-02 + progress = 0.033147 +RE_038 = 1.5791389896E-02 + progress = 0.046848 +RE_039 = 1.5511650700E-02 + progress = 0.017715 +RE_040 = 1.5187414768E-02 + progress = 0.020903 +RE_041 = 1.1742071817E-02 + progress = 0.226855 +RE_042 = 9.9757122007E-03 + progress = 0.150430 +RE_043 = 8.0524548552E-03 + progress = 0.192794 +RE_044 = 7.4800155528E-03 + progress = 0.071089 +RE_045 = 6.6062927403E-03 + progress = 0.116808 +RE_046 = 6.3099833413E-03 + progress = 0.044853 +RE_047 = 5.7118290470E-03 + progress = 0.094795 +RE_048 = 5.4383149596E-03 + progress = 0.047886 +RE_049 = 5.0501094021E-03 + progress = 0.071383 +RE_050 = 4.9292619258E-03 + progress = 0.023930 +RE_051 = 4.7390318707E-03 + progress = 0.038592 +RE_052 = 4.6494786069E-03 + progress = 0.018897 +RE_053 = 4.6119546073E-03 + progress = 0.008071 +RE_054 = 4.6316199762E-03 - progress =-0.004264 +RE_055 = 4.5056030950E-03 + progress = 0.027208 +RE_056 = 4.4358248643E-03 + progress = 0.015487 +RE_057 = 3.9351841386E-03 + progress = 0.112863 +RE_058 = 3.6056554357E-03 + progress = 0.083739 +RE_059 = 3.5390137406E-03 + progress = 0.018483 +RE_060 = 3.3857299702E-03 + progress = 0.043313 +RE_061 = 3.3704891526E-03 + progress = 0.004501 +RE_062 = 3.3856180613E-03 - progress =-0.004489 +RE_063 = 3.4004603687E-03 - progress =-0.004384 +RE_064 = 3.2890045974E-03 + progress = 0.032777 +RE_065 = 2.6528224778E-03 + progress = 0.193427 +RE_066 = 2.6634242714E-03 - progress =-0.003996 +RE_067 = 1.9815822883E-03 + progress = 0.256002 +RE_068 = 1.6227071252E-03 + progress = 0.181105 +RE_069 = 1.1051383225E-03 + progress = 0.318954 +RE_070 = 9.8122892864E-04 + progress = 0.112121 +RE_071 = 1.0025078910E-03 - progress =-0.021686 +RE_072 = 1.0261779361E-03 - progress =-0.023611 +RE_073 = 8.5998026534E-04 + progress = 0.161958 +RE_074 = 8.4970427578E-04 + progress = 0.011949 +RE_075 = 7.3685515926E-04 + progress = 0.132810 +RE_076 = 6.2176749555E-04 + progress = 0.156188 +RE_077 = 4.1521118403E-04 + progress = 0.332208 +RE_078 = 3.5230210136E-04 + progress = 0.151511 +RE_079 = 3.5010469402E-04 + progress = 0.006237 +RE_080 = 3.5166695677E-04 - progress =-0.004462 +RE_081 = 2.9660585419E-04 + progress = 0.156572 +RE_082 = 2.8098861333E-04 + progress = 0.052653 +RE_083 = 2.3564080556E-04 + progress = 0.161387 +RE_084 = 2.0695142953E-04 + progress = 0.121750 +RE_085 = 2.1442645463E-04 - progress =-0.036120 +RE_086 = 1.9091052876E-04 + progress = 0.109669 +RE_087 = 1.6573539604E-04 + progress = 0.131869 +RE_088 = 1.5304202333E-04 + progress = 0.076588 +RE_089 = 1.4902712022E-04 + progress = 0.026234 +RE_090 = 1.1188566580E-04 + progress = 0.249226 +RE_091 = 8.6052343016E-05 + progress = 0.230890 +RE_092 = 6.8906181914E-05 + progress = 0.199253 +RE_093 = 6.1057600881E-05 + progress = 0.113902 +RE_094 = 5.4595128752E-05 + progress = 0.105842 +RE_095 = 4.8702844937E-05 + progress = 0.107927 +RE_096 = 4.5787028032E-05 + progress = 0.059870 +RE_097 = 4.4608821032E-05 + progress = 0.025732 +RE_098 = 4.7633597963E-05 - progress =-0.067807 +RE_099 = 4.8163894870E-05 - progress =-0.011133 +RE_100 = 5.0367992332E-05 - progress =-0.045762 +RE_101 = 3.9561556507E-05 + progress = 0.214550 +RE_102 = 3.6868508114E-05 + progress = 0.068072 +RE_103 = 3.1382390673E-05 + progress = 0.148802 +RE_104 = 3.1306364546E-05 + progress = 0.002423 +RE_105 = 3.2235433857E-05 - progress =-0.029677 +RE_106 = 2.2915411993E-05 + progress = 0.289124 +RE_107 = 2.1392926971E-05 + progress = 0.066439 +RE_108 = 1.6832097009E-05 + progress = 0.213193 +RE_109 = 1.5564689887E-05 + progress = 0.075297 +RE_110 = 1.4489859784E-05 + progress = 0.069056 +RE_111 = 1.3422620996E-05 + progress = 0.073654 +RE_112 = 1.2239643249E-05 + progress = 0.088133 +RE_113 = 1.1835378517E-05 + progress = 0.033029 +RE_114 = 1.1583886160E-05 + progress = 0.021249 +RE_115 = 1.1272977613E-05 + progress = 0.026840 +RE_116 = 1.1113897904E-05 + progress = 0.014112 +RE_117 = 1.0861160087E-05 + progress = 0.022741 +RE_118 = 1.0813390774E-05 + progress = 0.004398 +RE_119 = 1.0196797607E-05 + progress = 0.057021 +RE_120 = 9.9078725449E-06 + progress = 0.028335 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 120 +Total number of matrix-vector products: 120 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4885 +--Everything below is processor times-- +Total time: 0.4638 + Initialization time: 0.1104 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1028 + make particle: 0.0002 + Internal fields: 0.3526 + one solution: 0.3526 + matvec products: 0.3343 + incident beam: 0.0010 + init solver: 0.0022 + one iteration: 0.0031 + matvec products: 0.0029 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/28.125_93.75/CrossSec-Y b/examples/EELS-sphere/scan/28.125_93.75/CrossSec-Y new file mode 100644 index 00000000..7ac8f850 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_93.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.67030604e-24 +Qext = 9.361025716e-29 +Cabs = 1.521038092e-24 +Qabs = 8.524471776e-29 +Cenh = 1.6703060403E-24 +Crad = 1.4926794797E-25 + +EELS and Cathodoluminescence + +Peels = 3.3410144676E-03 +Pcl = 2.9857185552E-04 diff --git a/examples/EELS-sphere/scan/28.125_93.75/log b/examples/EELS-sphere/scan/28.125_93.75/log new file mode 100644 index 00000000..be008bd0 --- /dev/null +++ b/examples/EELS-sphere/scan/28.125_93.75/log @@ -0,0 +1,191 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/28.125_93.75 -beam electron 100 28.125 93.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (28.125,93.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9747550018E-01 + progress = 0.202524 +RE_002 = 7.6673805526E-01 + progress = 0.038543 +RE_003 = 7.9178828493E-01 - progress =-0.032671 +RE_004 = 7.4362817727E-01 + progress = 0.060824 +RE_005 = 7.3161908396E-01 + progress = 0.016149 +RE_006 = 7.1785280578E-01 + progress = 0.018816 +RE_007 = 7.0122734154E-01 + progress = 0.023160 +RE_008 = 6.2317988169E-01 + progress = 0.111301 +RE_009 = 5.8857842056E-01 + progress = 0.055524 +RE_010 = 5.1084236384E-01 + progress = 0.132074 +RE_011 = 4.2989505357E-01 + progress = 0.158458 +RE_012 = 4.1695172497E-01 + progress = 0.030108 +RE_013 = 3.8831839040E-01 + progress = 0.068673 +RE_014 = 3.3191290153E-01 + progress = 0.145256 +RE_015 = 2.9712725885E-01 + progress = 0.104804 +RE_016 = 2.8670819917E-01 + progress = 0.035066 +RE_017 = 2.9226168435E-01 - progress =-0.019370 +RE_018 = 2.3915578987E-01 + progress = 0.181707 +RE_019 = 2.4583902647E-01 - progress =-0.027945 +RE_020 = 2.2138934864E-01 + progress = 0.099454 +RE_021 = 2.1146935652E-01 + progress = 0.044808 +RE_022 = 2.0721556270E-01 + progress = 0.020115 +RE_023 = 2.0919983047E-01 - progress =-0.009576 +RE_024 = 1.8113386727E-01 + progress = 0.134159 +RE_025 = 1.7716702276E-01 + progress = 0.021900 +RE_026 = 1.4386524299E-01 + progress = 0.187968 +RE_027 = 1.3787597574E-01 + progress = 0.041631 +RE_028 = 1.2216120241E-01 + progress = 0.113978 +RE_029 = 1.1776851776E-01 + progress = 0.035958 +RE_030 = 1.0256396104E-01 + progress = 0.129105 +RE_031 = 9.9453065312E-02 + progress = 0.030331 +RE_032 = 8.7880024468E-02 + progress = 0.116367 +RE_033 = 7.9242797275E-02 + progress = 0.098284 +RE_034 = 7.1332688593E-02 + progress = 0.099821 +RE_035 = 6.8155700532E-02 + progress = 0.044538 +RE_036 = 6.3941291766E-02 + progress = 0.061835 +RE_037 = 5.5962378651E-02 + progress = 0.124785 +RE_038 = 5.1848656234E-02 + progress = 0.073509 +RE_039 = 5.2611760195E-02 - progress =-0.014718 +RE_040 = 4.9543364351E-02 + progress = 0.058321 +RE_041 = 4.8399697810E-02 + progress = 0.023084 +RE_042 = 4.6180174668E-02 + progress = 0.045858 +RE_043 = 4.2173409070E-02 + progress = 0.086764 +RE_044 = 3.9547767120E-02 + progress = 0.062258 +RE_045 = 3.7692500796E-02 + progress = 0.046912 +RE_046 = 3.4583666666E-02 + progress = 0.082479 +RE_047 = 3.1327326009E-02 + progress = 0.094158 +RE_048 = 2.0873107984E-02 + progress = 0.333709 +RE_049 = 1.6874041653E-02 + progress = 0.191589 +RE_050 = 1.6555697205E-02 + progress = 0.018866 +RE_051 = 1.4952261099E-02 + progress = 0.096851 +RE_052 = 1.3671872294E-02 + progress = 0.085632 +RE_053 = 1.2564346286E-02 + progress = 0.081008 +RE_054 = 1.1390045895E-02 + progress = 0.093463 +RE_055 = 1.0125337045E-02 + progress = 0.111036 +RE_056 = 1.0186501685E-02 - progress =-0.006041 +RE_057 = 9.8728900334E-03 + progress = 0.030787 +RE_058 = 8.4962819852E-03 + progress = 0.139433 +RE_059 = 8.2968089922E-03 + progress = 0.023478 +RE_060 = 6.5989736927E-03 + progress = 0.204637 +RE_061 = 6.3514041645E-03 + progress = 0.037516 +RE_062 = 5.5509929673E-03 + progress = 0.126021 +RE_063 = 3.9023827539E-03 + progress = 0.296994 +RE_064 = 3.5985661116E-03 + progress = 0.077854 +RE_065 = 3.0654080392E-03 + progress = 0.148158 +RE_066 = 3.1558977367E-03 - progress =-0.029520 +RE_067 = 2.9756611985E-03 + progress = 0.057111 +RE_068 = 3.0508224238E-03 - progress =-0.025259 +RE_069 = 3.0535578134E-03 - progress =-0.000897 +RE_070 = 3.1243787942E-03 - progress =-0.023193 +RE_071 = 2.3935168481E-03 + progress = 0.233922 +RE_072 = 2.2262754002E-03 + progress = 0.069873 +RE_073 = 1.8508506105E-03 + progress = 0.168634 +RE_074 = 1.7912937127E-03 + progress = 0.032178 +RE_075 = 1.5941551508E-03 + progress = 0.110054 +RE_076 = 1.5997269563E-03 - progress =-0.003495 +RE_077 = 1.5626621742E-03 + progress = 0.023169 +RE_078 = 1.3056594444E-03 + progress = 0.164465 +RE_079 = 1.1249481985E-03 + progress = 0.138406 +RE_080 = 8.5563509829E-04 + progress = 0.239400 +RE_081 = 8.1529623405E-04 + progress = 0.047145 +RE_082 = 7.4286620898E-04 + progress = 0.088839 +RE_083 = 7.1151342089E-04 + progress = 0.042205 +RE_084 = 6.6308817067E-04 + progress = 0.068060 +RE_085 = 6.2074102203E-04 + progress = 0.063864 +RE_086 = 4.2885787104E-04 + progress = 0.309119 +RE_087 = 3.8301345390E-04 + progress = 0.106899 +RE_088 = 3.1954719135E-04 + progress = 0.165702 +RE_089 = 2.8536936541E-04 + progress = 0.106957 +RE_090 = 2.2634058825E-04 + progress = 0.206850 +RE_091 = 2.0901084489E-04 + progress = 0.076565 +RE_092 = 2.1599418670E-04 - progress =-0.033411 +RE_093 = 2.0452426281E-04 + progress = 0.053103 +RE_094 = 1.9977892820E-04 + progress = 0.023202 +RE_095 = 2.0185320166E-04 - progress =-0.010383 +RE_096 = 1.9944782201E-04 + progress = 0.011916 +RE_097 = 2.0674198733E-04 - progress =-0.036572 +RE_098 = 2.0227646682E-04 -+ progress = 0.021599 +RE_099 = 2.0658770141E-04 - progress =-0.021314 +RE_100 = 2.1298861711E-04 - progress =-0.030984 +RE_101 = 2.0447578856E-04 -+ progress = 0.039968 +RE_102 = 1.6260898437E-04 + progress = 0.204752 +RE_103 = 1.4417306426E-04 + progress = 0.113376 +RE_104 = 1.2960843290E-04 + progress = 0.101022 +RE_105 = 1.2396730891E-04 + progress = 0.043524 +RE_106 = 1.1163889139E-04 + progress = 0.099449 +RE_107 = 1.0592700764E-04 + progress = 0.051164 +RE_108 = 6.9506703604E-05 + progress = 0.343825 +RE_109 = 5.4503656029E-05 + progress = 0.215850 +RE_110 = 4.5107121362E-05 + progress = 0.172402 +RE_111 = 4.5981269575E-05 - progress =-0.019379 +RE_112 = 4.6496508290E-05 - progress =-0.011205 +RE_113 = 4.7106268509E-05 - progress =-0.013114 +RE_114 = 4.5033630940E-05 + progress = 0.043999 +RE_115 = 4.4979017375E-05 + progress = 0.001213 +RE_116 = 3.9580286948E-05 + progress = 0.120028 +RE_117 = 3.1155201330E-05 + progress = 0.212861 +RE_118 = 2.9707335772E-05 + progress = 0.046473 +RE_119 = 2.4766155308E-05 + progress = 0.166329 +RE_120 = 1.9253406344E-05 + progress = 0.222592 +RE_121 = 1.8904564595E-05 + progress = 0.018118 +RE_122 = 1.7460778200E-05 + progress = 0.076372 +RE_123 = 1.4938631059E-05 + progress = 0.144446 +RE_124 = 1.2643392521E-05 + progress = 0.153645 +RE_125 = 1.3015974232E-05 - progress =-0.029468 +RE_126 = 1.2905642506E-05 -+ progress = 0.008477 +RE_127 = 1.0022491965E-05 + progress = 0.223402 +RE_128 = 6.3679741589E-06 + progress = 0.364632 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 128 +Total number of matrix-vector products: 128 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5107 +--Everything below is processor times-- +Total time: 0.4976 + Initialization time: 0.1056 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.0980 + make particle: 0.0002 + Internal fields: 0.3912 + one solution: 0.3912 + matvec products: 0.3718 + incident beam: 0.0017 + init solver: 0.0036 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/37.5_0.0/CrossSec-Y b/examples/EELS-sphere/scan/37.5_0.0/CrossSec-Y new file mode 100644 index 00000000..31f4bc13 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_0.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 8.990457939e-24 +Qext = 5.038592087e-28 +Cabs = 8.488792671e-24 +Qabs = 4.757439929e-28 +Cenh = 8.9904579390E-24 +Crad = 5.0166526819E-25 + +EELS and Cathodoluminescence + +Peels = 1.7983081735E-02 +Pcl = 1.0034513907E-03 diff --git a/examples/EELS-sphere/scan/37.5_0.0/log b/examples/EELS-sphere/scan/37.5_0.0/log new file mode 100644 index 00000000..99cc7f12 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_0.0/log @@ -0,0 +1,184 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/37.5_0.0 -beam electron 100 37.5 0.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (37.5,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 4.6043516722E-01 + progress = 0.539565 +RE_002 = 4.2766287034E-01 + progress = 0.071177 +RE_003 = 4.0293652148E-01 + progress = 0.057817 +RE_004 = 4.3617373820E-01 - progress =-0.082487 +RE_005 = 3.8039062665E-01 + progress = 0.127892 +RE_006 = 2.6414618363E-01 + progress = 0.305592 +RE_007 = 2.5503834550E-01 + progress = 0.034480 +RE_008 = 2.4594691802E-01 + progress = 0.035647 +RE_009 = 2.0146912839E-01 + progress = 0.180843 +RE_010 = 1.6546059915E-01 + progress = 0.178730 +RE_011 = 1.5547579779E-01 + progress = 0.060345 +RE_012 = 1.3708163645E-01 + progress = 0.118309 +RE_013 = 1.3204868895E-01 + progress = 0.036715 +RE_014 = 1.2133575850E-01 + progress = 0.081129 +RE_015 = 1.1985495916E-01 + progress = 0.012204 +RE_016 = 1.1422599553E-01 + progress = 0.046965 +RE_017 = 9.5782399959E-02 + progress = 0.161466 +RE_018 = 7.8716231357E-02 + progress = 0.178176 +RE_019 = 6.8563395118E-02 + progress = 0.128980 +RE_020 = 6.2897409379E-02 + progress = 0.082639 +RE_021 = 6.2977949020E-02 - progress =-0.001280 +RE_022 = 5.9930485972E-02 + progress = 0.048389 +RE_023 = 5.6731477525E-02 + progress = 0.053379 +RE_024 = 5.6573804636E-02 + progress = 0.002779 +RE_025 = 5.6053356815E-02 + progress = 0.009199 +RE_026 = 5.6303736699E-02 - progress =-0.004467 +RE_027 = 5.7134052769E-02 - progress =-0.014747 +RE_028 = 5.6970184579E-02 -+ progress = 0.002868 +RE_029 = 5.7749583209E-02 - progress =-0.013681 +RE_030 = 5.7536663802E-02 -+ progress = 0.003687 +RE_031 = 5.4538066189E-02 + progress = 0.052116 +RE_032 = 5.1671910773E-02 + progress = 0.052553 +RE_033 = 5.0599418376E-02 + progress = 0.020756 +RE_034 = 4.9882234772E-02 + progress = 0.014174 +RE_035 = 4.0213061811E-02 + progress = 0.193840 +RE_036 = 3.3786564765E-02 + progress = 0.159811 +RE_037 = 2.8377047400E-02 + progress = 0.160109 +RE_038 = 2.8102455988E-02 + progress = 0.009677 +RE_039 = 2.3937036043E-02 + progress = 0.148223 +RE_040 = 2.1488338515E-02 + progress = 0.102297 +RE_041 = 1.6031104630E-02 + progress = 0.253963 +RE_042 = 1.0873135759E-02 + progress = 0.321748 +RE_043 = 8.4505881666E-03 + progress = 0.222801 +RE_044 = 7.2268048405E-03 + progress = 0.144816 +RE_045 = 6.5841648742E-03 + progress = 0.088924 +RE_046 = 6.5421671590E-03 + progress = 0.006379 +RE_047 = 6.5911181650E-03 - progress =-0.007482 +RE_048 = 6.6062896519E-03 - progress =-0.002302 +RE_049 = 6.5978870816E-03 -+ progress = 0.001272 +RE_050 = 5.5503842641E-03 + progress = 0.158763 +RE_051 = 5.1002483426E-03 + progress = 0.081100 +RE_052 = 4.5491586520E-03 + progress = 0.108052 +RE_053 = 4.3130053209E-03 + progress = 0.051911 +RE_054 = 4.0059107059E-03 + progress = 0.071202 +RE_055 = 3.9057160062E-03 + progress = 0.025012 +RE_056 = 3.7285685136E-03 + progress = 0.045356 +RE_057 = 3.6458174661E-03 + progress = 0.022194 +RE_058 = 3.6437312237E-03 + progress = 0.000572 +RE_059 = 3.6179173314E-03 + progress = 0.007084 +RE_060 = 3.6850173140E-03 - progress =-0.018547 +RE_061 = 3.6856068789E-03 - progress =-0.000160 +RE_062 = 3.0377450492E-03 + progress = 0.175782 +RE_063 = 2.7299252556E-03 + progress = 0.101332 +RE_064 = 2.6199387498E-03 + progress = 0.040289 +RE_065 = 2.0039426390E-03 + progress = 0.235119 +RE_066 = 1.7361959831E-03 + progress = 0.133610 +RE_067 = 1.5656366618E-03 + progress = 0.098237 +RE_068 = 1.5215740056E-03 + progress = 0.028144 +RE_069 = 1.1031389977E-03 + progress = 0.275001 +RE_070 = 1.0330077564E-03 + progress = 0.063574 +RE_071 = 9.1453478604E-04 + progress = 0.114687 +RE_072 = 8.3676034068E-04 + progress = 0.085043 +RE_073 = 7.5222878172E-04 + progress = 0.101022 +RE_074 = 7.1966644383E-04 + progress = 0.043288 +RE_075 = 6.8137422350E-04 + progress = 0.053208 +RE_076 = 6.6638677572E-04 + progress = 0.021996 +RE_077 = 6.5176817816E-04 + progress = 0.021937 +RE_078 = 6.3954854470E-04 + progress = 0.018748 +RE_079 = 6.3936648384E-04 + progress = 0.000285 +RE_080 = 6.1901408287E-04 + progress = 0.031832 +RE_081 = 6.1007649054E-04 + progress = 0.014438 +RE_082 = 6.0848810454E-04 + progress = 0.002604 +RE_083 = 6.0744128740E-04 + progress = 0.001720 +RE_084 = 5.9668488721E-04 + progress = 0.017708 +RE_085 = 5.6830641405E-04 + progress = 0.047560 +RE_086 = 5.4850827644E-04 + progress = 0.034837 +RE_087 = 4.7213332283E-04 + progress = 0.139241 +RE_088 = 4.6179234796E-04 + progress = 0.021903 +RE_089 = 2.8504114246E-04 + progress = 0.382750 +RE_090 = 2.6351765674E-04 + progress = 0.075510 +RE_091 = 2.2516092820E-04 + progress = 0.145557 +RE_092 = 1.8911485737E-04 + progress = 0.160090 +RE_093 = 1.7083647295E-04 + progress = 0.096652 +RE_094 = 1.5111197665E-04 + progress = 0.115458 +RE_095 = 9.7696705169E-05 + progress = 0.353481 +RE_096 = 9.4044615531E-05 + progress = 0.037382 +RE_097 = 8.2510757791E-05 + progress = 0.122642 +RE_098 = 7.9428640763E-05 + progress = 0.037354 +RE_099 = 7.9793545791E-05 - progress =-0.004594 +RE_100 = 6.9924834651E-05 + progress = 0.123678 +RE_101 = 5.9506483909E-05 + progress = 0.148994 +RE_102 = 5.6114412646E-05 + progress = 0.057003 +RE_103 = 5.0547199705E-05 + progress = 0.099212 +RE_104 = 4.0048919192E-05 + progress = 0.207693 +RE_105 = 3.7663928078E-05 + progress = 0.059552 +RE_106 = 3.4390541648E-05 + progress = 0.086910 +RE_107 = 3.4580663403E-05 - progress =-0.005528 +RE_108 = 3.2967828627E-05 + progress = 0.046640 +RE_109 = 3.3477087332E-05 - progress =-0.015447 +RE_110 = 3.1727707138E-05 + progress = 0.052256 +RE_111 = 3.1592422657E-05 + progress = 0.004264 +RE_112 = 3.0173660076E-05 + progress = 0.044908 +RE_113 = 3.0042522224E-05 + progress = 0.004346 +RE_114 = 2.8458596136E-05 + progress = 0.052723 +RE_115 = 2.2995211320E-05 + progress = 0.191977 +RE_116 = 1.5758164973E-05 + progress = 0.314720 +RE_117 = 1.3724604236E-05 + progress = 0.129048 +RE_118 = 1.2577408208E-05 + progress = 0.083587 +RE_119 = 1.1556438336E-05 + progress = 0.081175 +RE_120 = 1.0292289647E-05 + progress = 0.109389 +RE_121 = 9.8304028307E-06 + progress = 0.044877 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 121 +Total number of matrix-vector products: 121 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4801 +--Everything below is processor times-- +Total time: 0.4760 + Initialization time: 0.1228 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1153 + make particle: 0.0003 + Internal fields: 0.3527 + one solution: 0.3527 + matvec products: 0.3348 + incident beam: 0.0014 + init solver: 0.0037 + one iteration: 0.0020 + matvec products: 0.0020 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/37.5_103.125/CrossSec-Y b/examples/EELS-sphere/scan/37.5_103.125/CrossSec-Y new file mode 100644 index 00000000..6e87a1cd --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_103.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.367725299e-25 +Qext = 3.568713687e-29 +Cabs = 5.733129817e-25 +Qabs = 3.213062419e-29 +Cenh = 6.3677252990E-25 +Crad = 6.3459548166E-26 + +EELS and Cathodoluminescence + +Peels = 1.2736984623E-03 +Pcl = 1.2693438413E-04 diff --git a/examples/EELS-sphere/scan/37.5_103.125/log b/examples/EELS-sphere/scan/37.5_103.125/log new file mode 100644 index 00000000..304fd8d7 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_103.125/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/37.5_103.125 -beam electron 100 37.5 103.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (37.5,103.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9840268181E-01 + progress = 0.201597 +RE_002 = 7.6370044062E-01 + progress = 0.043465 +RE_003 = 7.6620263049E-01 - progress =-0.003276 +RE_004 = 7.2088334872E-01 + progress = 0.059148 +RE_005 = 7.1750043806E-01 + progress = 0.004693 +RE_006 = 6.3664328318E-01 + progress = 0.112693 +RE_007 = 6.0193830754E-01 + progress = 0.054512 +RE_008 = 5.8918962674E-01 + progress = 0.021179 +RE_009 = 5.4854768338E-01 + progress = 0.068979 +RE_010 = 4.2872967363E-01 + progress = 0.218428 +RE_011 = 4.2257937292E-01 + progress = 0.014345 +RE_012 = 3.7368849500E-01 + progress = 0.115696 +RE_013 = 3.6584419294E-01 + progress = 0.020992 +RE_014 = 3.6289122733E-01 + progress = 0.008072 +RE_015 = 3.6426194060E-01 - progress =-0.003777 +RE_016 = 3.6432681708E-01 - progress =-0.000178 +RE_017 = 3.4620066516E-01 + progress = 0.049752 +RE_018 = 2.3462556582E-01 + progress = 0.322284 +RE_019 = 2.0696854026E-01 + progress = 0.117877 +RE_020 = 1.7969869464E-01 + progress = 0.131758 +RE_021 = 1.7981219906E-01 - progress =-0.000632 +RE_022 = 1.7449711001E-01 + progress = 0.029559 +RE_023 = 1.7432480666E-01 + progress = 0.000987 +RE_024 = 1.6968682878E-01 + progress = 0.026605 +RE_025 = 1.6328053923E-01 + progress = 0.037754 +RE_026 = 1.4099192640E-01 + progress = 0.136505 +RE_027 = 1.3452263005E-01 + progress = 0.045884 +RE_028 = 1.3488351787E-01 - progress =-0.002683 +RE_029 = 1.2875268917E-01 + progress = 0.045453 +RE_030 = 1.2682682509E-01 + progress = 0.014958 +RE_031 = 9.3101967775E-02 + progress = 0.265913 +RE_032 = 8.7903623947E-02 + progress = 0.055835 +RE_033 = 8.4891174307E-02 + progress = 0.034270 +RE_034 = 6.5096344032E-02 + progress = 0.233179 +RE_035 = 6.4043113100E-02 + progress = 0.016180 +RE_036 = 6.4282687488E-02 - progress =-0.003741 +RE_037 = 6.3012042777E-02 + progress = 0.019767 +RE_038 = 6.1866607073E-02 + progress = 0.018178 +RE_039 = 5.4752438936E-02 + progress = 0.114992 +RE_040 = 4.4556916675E-02 + progress = 0.186211 +RE_041 = 4.0628742117E-02 + progress = 0.088161 +RE_042 = 3.5530788747E-02 + progress = 0.125477 +RE_043 = 3.0960147291E-02 + progress = 0.128639 +RE_044 = 2.8822780139E-02 + progress = 0.069036 +RE_045 = 2.9578109632E-02 - progress =-0.026206 +RE_046 = 3.0506158348E-02 - progress =-0.031376 +RE_047 = 2.8489529520E-02 + progress = 0.066106 +RE_048 = 2.7521219383E-02 + progress = 0.033988 +RE_049 = 2.6343775276E-02 + progress = 0.042783 +RE_050 = 2.3836540881E-02 + progress = 0.095174 +RE_051 = 1.7004203745E-02 + progress = 0.286633 +RE_052 = 1.5477622136E-02 + progress = 0.089777 +RE_053 = 1.4451277264E-02 + progress = 0.066312 +RE_054 = 1.3541873007E-02 + progress = 0.062929 +RE_055 = 1.2541181289E-02 + progress = 0.073896 +RE_056 = 1.2754790454E-02 - progress =-0.017033 +RE_057 = 1.1905713318E-02 + progress = 0.066569 +RE_058 = 1.1684095404E-02 + progress = 0.018614 +RE_059 = 1.0439941153E-02 + progress = 0.106483 +RE_060 = 1.0196043377E-02 + progress = 0.023362 +RE_061 = 9.0106201192E-03 + progress = 0.116263 +RE_062 = 9.1467527378E-03 - progress =-0.015108 +RE_063 = 6.7636705571E-03 + progress = 0.260539 +RE_064 = 5.6456609024E-03 + progress = 0.165296 +RE_065 = 4.7960002250E-03 + progress = 0.150498 +RE_066 = 4.4701997814E-03 + progress = 0.067932 +RE_067 = 3.6765572751E-03 + progress = 0.177541 +RE_068 = 3.1990784406E-03 + progress = 0.129871 +RE_069 = 2.5913191839E-03 + progress = 0.189979 +RE_070 = 2.4288639605E-03 + progress = 0.062692 +RE_071 = 1.9437761899E-03 + progress = 0.199718 +RE_072 = 1.9219697985E-03 + progress = 0.011219 +RE_073 = 1.6114819276E-03 + progress = 0.161547 +RE_074 = 1.5068700979E-03 + progress = 0.064917 +RE_075 = 1.4278992753E-03 + progress = 0.052407 +RE_076 = 1.1932220291E-03 + progress = 0.164351 +RE_077 = 1.1782192907E-03 + progress = 0.012573 +RE_078 = 9.8595851946E-04 + progress = 0.163179 +RE_079 = 8.7858627089E-04 + progress = 0.108901 +RE_080 = 7.6372226065E-04 + progress = 0.130737 +RE_081 = 7.2618519214E-04 + progress = 0.049150 +RE_082 = 5.8493028775E-04 + progress = 0.194516 +RE_083 = 4.9684737039E-04 + progress = 0.150587 +RE_084 = 4.9330823017E-04 + progress = 0.007123 +RE_085 = 4.6222822025E-04 + progress = 0.063003 +RE_086 = 3.9327173545E-04 + progress = 0.149183 +RE_087 = 3.9766948807E-04 - progress =-0.011182 +RE_088 = 2.8948256237E-04 + progress = 0.272052 +RE_089 = 2.7106801771E-04 + progress = 0.063612 +RE_090 = 2.7940067295E-04 - progress =-0.030740 +RE_091 = 2.9956928893E-04 - progress =-0.072185 +RE_092 = 3.1331466932E-04 - progress =-0.045884 +RE_093 = 3.2587490102E-04 - progress =-0.040088 +RE_094 = 3.3443764392E-04 - progress =-0.026276 +RE_095 = 3.4484410847E-04 - progress =-0.031116 +RE_096 = 3.2898430206E-04 -+ progress = 0.045991 +RE_097 = 2.6418683936E-04 + progress = 0.196962 +RE_098 = 1.6436106723E-04 + progress = 0.377861 +RE_099 = 1.6169735000E-04 + progress = 0.016206 +RE_100 = 1.6294013705E-04 - progress =-0.007686 +RE_101 = 1.6571818113E-04 - progress =-0.017049 +RE_102 = 1.6419247420E-04 -+ progress = 0.009207 +RE_103 = 1.5672819181E-04 + progress = 0.045461 +RE_104 = 7.3869933070E-05 + progress = 0.528675 +RE_105 = 6.6632919058E-05 + progress = 0.097970 +RE_106 = 5.8653601113E-05 + progress = 0.119750 +RE_107 = 5.3429830413E-05 + progress = 0.089061 +RE_108 = 4.4415444671E-05 + progress = 0.168714 +RE_109 = 4.0615569776E-05 + progress = 0.085553 +RE_110 = 3.8300055965E-05 + progress = 0.057010 +RE_111 = 3.6514757745E-05 + progress = 0.046613 +RE_112 = 3.3128438456E-05 + progress = 0.092738 +RE_113 = 2.9986519358E-05 + progress = 0.094841 +RE_114 = 2.9725021937E-05 + progress = 0.008720 +RE_115 = 2.9426380113E-05 + progress = 0.010047 +RE_116 = 2.9692738606E-05 - progress =-0.009052 +RE_117 = 3.0817642257E-05 - progress =-0.037885 +RE_118 = 2.3848433693E-05 + progress = 0.226143 +RE_119 = 2.0457114106E-05 + progress = 0.142203 +RE_120 = 1.9856255848E-05 + progress = 0.029372 +RE_121 = 1.4625314329E-05 + progress = 0.263440 +RE_122 = 1.3101868595E-05 + progress = 0.104165 +RE_123 = 1.2695193372E-05 + progress = 0.031039 +RE_124 = 8.6427456412E-06 + progress = 0.319211 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4747 +--Everything below is processor times-- +Total time: 0.4718 + Initialization time: 0.1035 + init interaction: 0.0000 + init Dmatrix: 0.0093 + FFT setup: 0.0934 + make particle: 0.0002 + Internal fields: 0.3675 + one solution: 0.3675 + matvec products: 0.3485 + incident beam: 0.0013 + init solver: 0.0023 + one iteration: 0.0031 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/37.5_18.75/CrossSec-Y b/examples/EELS-sphere/scan/37.5_18.75/CrossSec-Y new file mode 100644 index 00000000..3f0dd7c5 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_18.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.029658486e-23 +Qext = 5.770594932e-28 +Cabs = 9.819143196e-24 +Qabs = 5.503018594e-28 +Cenh = 1.0296584864E-23 +Crad = 4.7744166862E-25 + +EELS and Cathodoluminescence + +Peels = 2.0595650240E-02 +Pcl = 9.5499835592E-04 diff --git a/examples/EELS-sphere/scan/37.5_18.75/log b/examples/EELS-sphere/scan/37.5_18.75/log new file mode 100644 index 00000000..652b0ad9 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_18.75/log @@ -0,0 +1,175 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/37.5_18.75 -beam electron 100 37.5 18.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (37.5,18.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.2012196731E-01 + progress = 0.179878 +RE_002 = 8.6044333721E-01 - progress =-0.049165 +RE_003 = 6.4984454645E-01 + progress = 0.244756 +RE_004 = 5.9756388072E-01 + progress = 0.080451 +RE_005 = 4.6162256156E-01 + progress = 0.227493 +RE_006 = 3.8303901865E-01 + progress = 0.170233 +RE_007 = 3.8457345834E-01 - progress =-0.004006 +RE_008 = 3.1556056128E-01 + progress = 0.179453 +RE_009 = 2.3168711478E-01 + progress = 0.265792 +RE_010 = 1.8893952657E-01 + progress = 0.184506 +RE_011 = 1.6956365056E-01 + progress = 0.102551 +RE_012 = 1.6762865078E-01 + progress = 0.011412 +RE_013 = 1.5513425542E-01 + progress = 0.074536 +RE_014 = 1.4325242477E-01 + progress = 0.076591 +RE_015 = 1.2489908833E-01 + progress = 0.128119 +RE_016 = 1.0574841693E-01 + progress = 0.153329 +RE_017 = 1.0144538481E-01 + progress = 0.040691 +RE_018 = 1.0090251523E-01 + progress = 0.005351 +RE_019 = 8.1712746165E-02 + progress = 0.190181 +RE_020 = 7.4441401154E-02 + progress = 0.088987 +RE_021 = 7.5925921013E-02 - progress =-0.019942 +RE_022 = 7.5073295299E-02 -+ progress = 0.011230 +RE_023 = 7.1196142542E-02 + progress = 0.051645 +RE_024 = 5.7443272653E-02 + progress = 0.193169 +RE_025 = 4.8219582171E-02 + progress = 0.160570 +RE_026 = 4.0249674579E-02 + progress = 0.165284 +RE_027 = 3.5534630536E-02 + progress = 0.117145 +RE_028 = 3.5628733077E-02 - progress =-0.002648 +RE_029 = 3.4264279171E-02 + progress = 0.038296 +RE_030 = 3.0879098708E-02 + progress = 0.098796 +RE_031 = 2.5462199842E-02 + progress = 0.175423 +RE_032 = 2.4142007976E-02 + progress = 0.051849 +RE_033 = 2.4164452634E-02 - progress =-0.000930 +RE_034 = 2.0994670787E-02 + progress = 0.131175 +RE_035 = 2.0227070789E-02 + progress = 0.036562 +RE_036 = 1.9639062507E-02 + progress = 0.029070 +RE_037 = 1.5487249948E-02 + progress = 0.211406 +RE_038 = 1.2052821388E-02 + progress = 0.221758 +RE_039 = 1.2652556909E-02 - progress =-0.049759 +RE_040 = 1.2677215248E-02 - progress =-0.001949 +RE_041 = 1.1993954385E-02 + progress = 0.053897 +RE_042 = 1.2557754146E-02 - progress =-0.047007 +RE_043 = 7.8337631500E-03 + progress = 0.376181 +RE_044 = 8.4667887058E-03 - progress =-0.080807 +RE_045 = 6.9269796223E-03 + progress = 0.181865 +RE_046 = 5.4128732678E-03 + progress = 0.218581 +RE_047 = 4.7078631828E-03 + progress = 0.130247 +RE_048 = 4.3306885063E-03 + progress = 0.080116 +RE_049 = 4.4128198232E-03 - progress =-0.018965 +RE_050 = 3.6109486591E-03 + progress = 0.181714 +RE_051 = 3.5537414514E-03 + progress = 0.015843 +RE_052 = 3.1190755612E-03 + progress = 0.122312 +RE_053 = 2.4744756278E-03 + progress = 0.206664 +RE_054 = 2.5184871324E-03 - progress =-0.017786 +RE_055 = 2.2973167426E-03 + progress = 0.087819 +RE_056 = 2.2556048084E-03 + progress = 0.018157 +RE_057 = 1.8483004993E-03 + progress = 0.180574 +RE_058 = 1.5511406675E-03 + progress = 0.160775 +RE_059 = 1.4428786528E-03 + progress = 0.069795 +RE_060 = 1.4073917967E-03 + progress = 0.024594 +RE_061 = 1.4417824637E-03 - progress =-0.024436 +RE_062 = 1.3654300687E-03 + progress = 0.052957 +RE_063 = 1.1301584722E-03 + progress = 0.172306 +RE_064 = 9.5726273321E-04 + progress = 0.152984 +RE_065 = 8.0926084591E-04 + progress = 0.154609 +RE_066 = 7.8842870575E-04 + progress = 0.025742 +RE_067 = 7.8384190071E-04 + progress = 0.005818 +RE_068 = 7.7876400166E-04 + progress = 0.006478 +RE_069 = 6.1487170059E-04 + progress = 0.210452 +RE_070 = 5.1148398628E-04 + progress = 0.168145 +RE_071 = 4.6033251731E-04 + progress = 0.100006 +RE_072 = 4.6391375846E-04 - progress =-0.007780 +RE_073 = 3.6428656416E-04 + progress = 0.214754 +RE_074 = 2.9793026180E-04 + progress = 0.182154 +RE_075 = 2.6694779562E-04 + progress = 0.103992 +RE_076 = 2.4634349305E-04 + progress = 0.077185 +RE_077 = 2.3236313057E-04 + progress = 0.056751 +RE_078 = 2.0740559882E-04 + progress = 0.107407 +RE_079 = 1.8202660072E-04 + progress = 0.122364 +RE_080 = 1.6112127395E-04 + progress = 0.114848 +RE_081 = 1.4993552369E-04 + progress = 0.069424 +RE_082 = 1.4796363569E-04 + progress = 0.013152 +RE_083 = 1.5003080986E-04 - progress =-0.013971 +RE_084 = 1.2544256148E-04 + progress = 0.163888 +RE_085 = 1.0418806865E-04 + progress = 0.169436 +RE_086 = 9.7930156956E-05 + progress = 0.060064 +RE_087 = 8.8586124504E-05 + progress = 0.095415 +RE_088 = 8.0728201365E-05 + progress = 0.088704 +RE_089 = 8.0922995040E-05 - progress =-0.002413 +RE_090 = 8.0307281142E-05 + progress = 0.007609 +RE_091 = 7.7691355125E-05 + progress = 0.032574 +RE_092 = 7.3168152741E-05 + progress = 0.058220 +RE_093 = 6.6844935649E-05 + progress = 0.086420 +RE_094 = 6.0300147981E-05 + progress = 0.097910 +RE_095 = 4.5710809230E-05 + progress = 0.241945 +RE_096 = 4.2308325585E-05 + progress = 0.074435 +RE_097 = 3.9551744327E-05 + progress = 0.065155 +RE_098 = 3.9265939022E-05 + progress = 0.007226 +RE_099 = 3.2022491913E-05 + progress = 0.184472 +RE_100 = 3.2373867847E-05 - progress =-0.010973 +RE_101 = 3.1812218220E-05 + progress = 0.017349 +RE_102 = 2.6933898138E-05 + progress = 0.153347 +RE_103 = 2.5249240960E-05 + progress = 0.062548 +RE_104 = 2.4227036275E-05 + progress = 0.040485 +RE_105 = 2.4538838073E-05 - progress =-0.012870 +RE_106 = 1.6350153862E-05 + progress = 0.333703 +RE_107 = 1.6456157407E-05 - progress =-0.006483 +RE_108 = 1.7204326623E-05 - progress =-0.045464 +RE_109 = 1.5081228074E-05 + progress = 0.123405 +RE_110 = 1.1116053068E-05 + progress = 0.262921 +RE_111 = 1.0798932007E-05 + progress = 0.028528 +RE_112 = 8.7944021955E-06 + progress = 0.185623 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 112 +Total number of matrix-vector products: 112 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4723 +--Everything below is processor times-- +Total time: 0.4651 + Initialization time: 0.1318 + init interaction: 0.0000 + init Dmatrix: 0.0085 + FFT setup: 0.1225 + make particle: 0.0002 + Internal fields: 0.3312 + one solution: 0.3312 + matvec products: 0.3145 + incident beam: 0.0011 + init solver: 0.0024 + one iteration: 0.0033 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0011 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/37.5_28.125/CrossSec-Y b/examples/EELS-sphere/scan/37.5_28.125/CrossSec-Y new file mode 100644 index 00000000..e9dea0fd --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_28.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 8.861056359e-24 +Qext = 4.966070555e-28 +Cabs = 8.410595356e-24 +Qabs = 4.713615201e-28 +Cenh = 8.8610563586E-24 +Crad = 4.5046100232E-25 + +EELS and Cathodoluminescence + +Peels = 1.7724247401E-02 +Pcl = 9.0103052350E-04 diff --git a/examples/EELS-sphere/scan/37.5_28.125/log b/examples/EELS-sphere/scan/37.5_28.125/log new file mode 100644 index 00000000..b6b1bb0b --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_28.125/log @@ -0,0 +1,176 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/37.5_28.125 -beam electron 100 37.5 28.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (37.5,28.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0734725450E+00 - progress =-0.073473 +RE_002 = 1.1631510295E+00 - progress =-0.083541 +RE_003 = 8.4964147408E-01 + progress = 0.269535 +RE_004 = 6.3646509622E-01 + progress = 0.250902 +RE_005 = 4.7059249063E-01 + progress = 0.260615 +RE_006 = 4.1741881473E-01 + progress = 0.112993 +RE_007 = 4.0943766770E-01 + progress = 0.019120 +RE_008 = 3.0950520540E-01 + progress = 0.244072 +RE_009 = 2.3269896043E-01 + progress = 0.248158 +RE_010 = 1.8884537907E-01 + progress = 0.188456 +RE_011 = 1.7339453703E-01 + progress = 0.081817 +RE_012 = 1.6554813142E-01 + progress = 0.045252 +RE_013 = 1.3968110956E-01 + progress = 0.156251 +RE_014 = 1.2083394364E-01 + progress = 0.134930 +RE_015 = 1.0491808898E-01 + progress = 0.131717 +RE_016 = 9.6373342906E-02 + progress = 0.081442 +RE_017 = 9.6411282984E-02 - progress =-0.000394 +RE_018 = 8.4902403544E-02 + progress = 0.119373 +RE_019 = 6.9239005970E-02 + progress = 0.184487 +RE_020 = 6.7283549342E-02 + progress = 0.028242 +RE_021 = 6.7703154647E-02 - progress =-0.006236 +RE_022 = 6.8297449286E-02 - progress =-0.008778 +RE_023 = 6.3079701485E-02 + progress = 0.076397 +RE_024 = 5.5554116093E-02 + progress = 0.119303 +RE_025 = 4.6040125345E-02 + progress = 0.171256 +RE_026 = 4.2604902492E-02 + progress = 0.074614 +RE_027 = 3.8256757474E-02 + progress = 0.102057 +RE_028 = 3.1329045239E-02 + progress = 0.181085 +RE_029 = 2.7519463554E-02 + progress = 0.121599 +RE_030 = 2.5782021363E-02 + progress = 0.063135 +RE_031 = 2.5593162914E-02 + progress = 0.007325 +RE_032 = 2.2931345793E-02 + progress = 0.104005 +RE_033 = 1.7092064199E-02 + progress = 0.254642 +RE_034 = 1.4935854717E-02 + progress = 0.126153 +RE_035 = 1.4311124018E-02 + progress = 0.041828 +RE_036 = 1.4237442691E-02 + progress = 0.005149 +RE_037 = 1.4072694598E-02 + progress = 0.011571 +RE_038 = 1.0710715435E-02 + progress = 0.238901 +RE_039 = 8.8745144320E-03 + progress = 0.171436 +RE_040 = 8.7238057564E-03 + progress = 0.016982 +RE_041 = 9.0441997218E-03 - progress =-0.036726 +RE_042 = 7.5006906684E-03 + progress = 0.170663 +RE_043 = 5.8174717150E-03 + progress = 0.224409 +RE_044 = 5.5072137856E-03 + progress = 0.053332 +RE_045 = 5.8665808195E-03 - progress =-0.065254 +RE_046 = 6.0956768514E-03 - progress =-0.039051 +RE_047 = 5.1353709708E-03 + progress = 0.157539 +RE_048 = 5.4470534935E-03 - progress =-0.060693 +RE_049 = 3.9083835477E-03 + progress = 0.282477 +RE_050 = 2.9771498009E-03 + progress = 0.238266 +RE_051 = 2.9546862173E-03 + progress = 0.007545 +RE_052 = 3.1468305380E-03 - progress =-0.065030 +RE_053 = 2.4426052797E-03 + progress = 0.223789 +RE_054 = 2.4195236937E-03 + progress = 0.009450 +RE_055 = 1.8788714447E-03 + progress = 0.223454 +RE_056 = 1.6718831325E-03 + progress = 0.110166 +RE_057 = 1.5869473973E-03 + progress = 0.050802 +RE_058 = 1.4336391616E-03 + progress = 0.096606 +RE_059 = 1.3167290609E-03 + progress = 0.081548 +RE_060 = 1.1795303853E-03 + progress = 0.104197 +RE_061 = 1.0667012492E-03 + progress = 0.095656 +RE_062 = 1.0050162046E-03 + progress = 0.057828 +RE_063 = 9.6367326810E-04 + progress = 0.041137 +RE_064 = 8.9719886521E-04 + progress = 0.068980 +RE_065 = 7.5915005706E-04 + progress = 0.153866 +RE_066 = 7.0277786861E-04 + progress = 0.074257 +RE_067 = 6.7550629838E-04 + progress = 0.038805 +RE_068 = 5.9596291818E-04 + progress = 0.117754 +RE_069 = 5.4016857602E-04 + progress = 0.093620 +RE_070 = 5.0059658463E-04 + progress = 0.073259 +RE_071 = 4.4675058370E-04 + progress = 0.107564 +RE_072 = 3.8658152787E-04 + progress = 0.134682 +RE_073 = 3.1888574531E-04 + progress = 0.175114 +RE_074 = 2.9893935441E-04 + progress = 0.062550 +RE_075 = 2.6566132781E-04 + progress = 0.111320 +RE_076 = 2.3324072508E-04 + progress = 0.122037 +RE_077 = 2.0654546284E-04 + progress = 0.114454 +RE_078 = 1.8779664889E-04 + progress = 0.090773 +RE_079 = 1.6495912550E-04 + progress = 0.121608 +RE_080 = 1.5800022402E-04 + progress = 0.042186 +RE_081 = 1.5268402821E-04 + progress = 0.033647 +RE_082 = 1.3479240292E-04 + progress = 0.117181 +RE_083 = 1.2675582237E-04 + progress = 0.059622 +RE_084 = 1.1859834532E-04 + progress = 0.064356 +RE_085 = 1.1148653504E-04 + progress = 0.059966 +RE_086 = 1.0776948661E-04 + progress = 0.033341 +RE_087 = 9.0915849344E-05 + progress = 0.156386 +RE_088 = 7.6380444081E-05 + progress = 0.159878 +RE_089 = 6.9695730522E-05 + progress = 0.087519 +RE_090 = 6.1456000301E-05 + progress = 0.118224 +RE_091 = 5.8563370842E-05 + progress = 0.047068 +RE_092 = 5.5877043241E-05 + progress = 0.045870 +RE_093 = 4.8640374486E-05 + progress = 0.129511 +RE_094 = 4.1144738437E-05 + progress = 0.154103 +RE_095 = 3.8526691977E-05 + progress = 0.063630 +RE_096 = 3.7617047640E-05 + progress = 0.023611 +RE_097 = 3.5772330024E-05 + progress = 0.049039 +RE_098 = 3.5715660288E-05 + progress = 0.001584 +RE_099 = 3.1157340388E-05 + progress = 0.127628 +RE_100 = 3.0819917116E-05 + progress = 0.010830 +RE_101 = 3.0470654761E-05 + progress = 0.011332 +RE_102 = 2.9682360903E-05 + progress = 0.025871 +RE_103 = 2.9467073403E-05 + progress = 0.007253 +RE_104 = 2.8642406982E-05 + progress = 0.027986 +RE_105 = 2.1705855672E-05 + progress = 0.242178 +RE_106 = 2.0683530885E-05 + progress = 0.047099 +RE_107 = 1.8420949350E-05 + progress = 0.109390 +RE_108 = 1.6404343337E-05 + progress = 0.109474 +RE_109 = 1.4201449698E-05 + progress = 0.134287 +RE_110 = 1.4175456350E-05 + progress = 0.001830 +RE_111 = 1.3948243380E-05 + progress = 0.016029 +RE_112 = 1.0724995417E-05 + progress = 0.231086 +RE_113 = 9.9164731549E-06 + progress = 0.075387 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 113 +Total number of matrix-vector products: 113 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4192 +--Everything below is processor times-- +Total time: 0.4142 + Initialization time: 0.0852 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.0778 + make particle: 0.0002 + Internal fields: 0.3285 + one solution: 0.3285 + matvec products: 0.3118 + incident beam: 0.0015 + init solver: 0.0037 + one iteration: 0.0021 + matvec products: 0.0020 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/37.5_37.5/CrossSec-Y b/examples/EELS-sphere/scan/37.5_37.5/CrossSec-Y new file mode 100644 index 00000000..15018fa8 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_37.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 8.970087932e-24 +Qext = 5.027175966e-28 +Cabs = 8.516670012e-24 +Qabs = 4.773063444e-28 +Cenh = 8.9700879325E-24 +Crad = 4.5341791998E-25 + +EELS and Cathodoluminescence + +Peels = 1.7942336815E-02 +Pcl = 9.0694507117E-04 diff --git a/examples/EELS-sphere/scan/37.5_37.5/log b/examples/EELS-sphere/scan/37.5_37.5/log new file mode 100644 index 00000000..e237ca2f --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_37.5/log @@ -0,0 +1,174 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/37.5_37.5 -beam electron 100 37.5 37.5 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (37.5,37.5,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.1686059376E+00 - progress =-0.168606 +RE_002 = 1.1000493328E+00 -+ progress = 0.058665 +RE_003 = 9.4076656187E-01 + progress = 0.144796 +RE_004 = 6.3862534937E-01 + progress = 0.321165 +RE_005 = 4.8073329081E-01 + progress = 0.247237 +RE_006 = 4.7835345773E-01 + progress = 0.004950 +RE_007 = 4.0137941586E-01 + progress = 0.160915 +RE_008 = 3.0622458055E-01 + progress = 0.237070 +RE_009 = 2.5487282543E-01 + progress = 0.167693 +RE_010 = 2.3147405023E-01 + progress = 0.091806 +RE_011 = 2.3354258411E-01 - progress =-0.008936 +RE_012 = 1.7920846805E-01 + progress = 0.232652 +RE_013 = 1.4197953261E-01 + progress = 0.207741 +RE_014 = 1.2847177521E-01 + progress = 0.095139 +RE_015 = 1.2161886654E-01 + progress = 0.053342 +RE_016 = 1.2311164710E-01 - progress =-0.012274 +RE_017 = 1.0499714971E-01 + progress = 0.147139 +RE_018 = 8.3280967074E-02 + progress = 0.206826 +RE_019 = 7.9874931414E-02 + progress = 0.040898 +RE_020 = 7.9888698170E-02 - progress =-0.000172 +RE_021 = 8.0394698252E-02 - progress =-0.006334 +RE_022 = 7.1407571330E-02 + progress = 0.111788 +RE_023 = 5.8108822424E-02 + progress = 0.186237 +RE_024 = 5.5166000605E-02 + progress = 0.050643 +RE_025 = 5.5921859115E-02 - progress =-0.013702 +RE_026 = 4.5398816244E-02 + progress = 0.188174 +RE_027 = 3.5603347861E-02 + progress = 0.215765 +RE_028 = 3.3026611086E-02 + progress = 0.072373 +RE_029 = 3.0708275375E-02 + progress = 0.070196 +RE_030 = 3.2454751546E-02 - progress =-0.056873 +RE_031 = 2.5761461715E-02 + progress = 0.206235 +RE_032 = 1.9639546288E-02 + progress = 0.237639 +RE_033 = 1.6835558770E-02 + progress = 0.142773 +RE_034 = 1.7356551893E-02 - progress =-0.030946 +RE_035 = 1.7939001181E-02 - progress =-0.033558 +RE_036 = 1.5694215560E-02 + progress = 0.125134 +RE_037 = 1.1931200634E-02 + progress = 0.239771 +RE_038 = 1.0860993804E-02 + progress = 0.089698 +RE_039 = 1.0869435928E-02 - progress =-0.000777 +RE_040 = 1.1360450206E-02 - progress =-0.045174 +RE_041 = 9.0713572836E-03 + progress = 0.201497 +RE_042 = 7.3026495941E-03 + progress = 0.194977 +RE_043 = 7.0790148720E-03 + progress = 0.030624 +RE_044 = 6.9904655868E-03 + progress = 0.012509 +RE_045 = 6.6243907855E-03 + progress = 0.052368 +RE_046 = 5.4536452677E-03 + progress = 0.176733 +RE_047 = 4.9785330209E-03 + progress = 0.087118 +RE_048 = 4.8744217383E-03 + progress = 0.020912 +RE_049 = 4.2250655023E-03 + progress = 0.133217 +RE_050 = 4.2361163383E-03 - progress =-0.002616 +RE_051 = 4.4072802749E-03 - progress =-0.040406 +RE_052 = 3.4672221967E-03 + progress = 0.213297 +RE_053 = 3.6976623738E-03 - progress =-0.066462 +RE_054 = 3.5617563475E-03 -+ progress = 0.036755 +RE_055 = 2.9058295966E-03 + progress = 0.184158 +RE_056 = 2.4586638343E-03 + progress = 0.153886 +RE_057 = 2.2420728771E-03 + progress = 0.088093 +RE_058 = 1.9686869658E-03 + progress = 0.121934 +RE_059 = 1.7366060724E-03 + progress = 0.117886 +RE_060 = 1.4602363250E-03 + progress = 0.159144 +RE_061 = 1.2688348601E-03 + progress = 0.131076 +RE_062 = 1.2155213933E-03 + progress = 0.042018 +RE_063 = 1.0768959101E-03 + progress = 0.114046 +RE_064 = 9.9388419732E-04 + progress = 0.077084 +RE_065 = 9.5145406856E-04 + progress = 0.042691 +RE_066 = 9.0313109673E-04 + progress = 0.050789 +RE_067 = 8.7956519920E-04 + progress = 0.026094 +RE_068 = 8.7191653892E-04 + progress = 0.008696 +RE_069 = 8.4992012915E-04 + progress = 0.025228 +RE_070 = 7.5529265211E-04 + progress = 0.111337 +RE_071 = 5.6793389261E-04 + progress = 0.248061 +RE_072 = 4.6978969030E-04 + progress = 0.172809 +RE_073 = 4.6070227604E-04 + progress = 0.019344 +RE_074 = 3.8829703641E-04 + progress = 0.157163 +RE_075 = 3.6325555122E-04 + progress = 0.064491 +RE_076 = 3.2478688829E-04 + progress = 0.105900 +RE_077 = 2.9225469606E-04 + progress = 0.100165 +RE_078 = 2.4030056075E-04 + progress = 0.177770 +RE_079 = 2.3639398029E-04 + progress = 0.016257 +RE_080 = 2.2313973614E-04 + progress = 0.056068 +RE_081 = 1.9963326211E-04 + progress = 0.105344 +RE_082 = 1.9164217356E-04 + progress = 0.040029 +RE_083 = 1.8348240047E-04 + progress = 0.042578 +RE_084 = 1.8110223537E-04 + progress = 0.012972 +RE_085 = 1.4729636402E-04 + progress = 0.186667 +RE_086 = 9.6914479755E-05 + progress = 0.342044 +RE_087 = 8.4354935688E-05 + progress = 0.129594 +RE_088 = 7.8766437571E-05 + progress = 0.066250 +RE_089 = 8.0252826999E-05 - progress =-0.018871 +RE_090 = 7.4547016110E-05 + progress = 0.071098 +RE_091 = 6.9029577771E-05 + progress = 0.074013 +RE_092 = 5.8003532558E-05 + progress = 0.159729 +RE_093 = 4.9223600307E-05 + progress = 0.151369 +RE_094 = 4.3916163524E-05 + progress = 0.107823 +RE_095 = 4.2941604162E-05 + progress = 0.022191 +RE_096 = 3.9067475106E-05 + progress = 0.090219 +RE_097 = 3.5693848402E-05 + progress = 0.086354 +RE_098 = 3.4459239360E-05 + progress = 0.034589 +RE_099 = 2.9617977100E-05 + progress = 0.140492 +RE_100 = 2.7822188873E-05 + progress = 0.060632 +RE_101 = 2.5267190188E-05 + progress = 0.091833 +RE_102 = 2.3272306556E-05 + progress = 0.078952 +RE_103 = 2.2064636596E-05 + progress = 0.051893 +RE_104 = 1.9434473052E-05 + progress = 0.119203 +RE_105 = 1.8327401075E-05 + progress = 0.056964 +RE_106 = 1.4484850783E-05 + progress = 0.209661 +RE_107 = 1.3604062578E-05 + progress = 0.060808 +RE_108 = 1.3380403826E-05 + progress = 0.016441 +RE_109 = 1.2185125962E-05 + progress = 0.089330 +RE_110 = 1.0967366526E-05 + progress = 0.099938 +RE_111 = 9.3948020047E-06 + progress = 0.143386 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 111 +Total number of matrix-vector products: 111 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4563 +--Everything below is processor times-- +Total time: 0.4502 + Initialization time: 0.1106 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.1031 + make particle: 0.0003 + Internal fields: 0.3390 + one solution: 0.3390 + matvec products: 0.3221 + incident beam: 0.0011 + init solver: 0.0029 + one iteration: 0.0025 + matvec products: 0.0025 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/37.5_46.875/CrossSec-Y b/examples/EELS-sphere/scan/37.5_46.875/CrossSec-Y new file mode 100644 index 00000000..2aba6729 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_46.875/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 9.294906817e-24 +Qext = 5.209216733e-28 +Cabs = 8.789768526e-24 +Qabs = 4.926118162e-28 +Cenh = 9.2949068166E-24 +Crad = 5.0513829080E-25 + +EELS and Cathodoluminescence + +Peels = 1.8592052834E-02 +Pcl = 1.0103982726E-03 diff --git a/examples/EELS-sphere/scan/37.5_46.875/log b/examples/EELS-sphere/scan/37.5_46.875/log new file mode 100644 index 00000000..95dd4701 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_46.875/log @@ -0,0 +1,175 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/37.5_46.875 -beam electron 100 37.5 46.875 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (37.5,46.875,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.9442472448E-01 + progress = 0.005575 +RE_002 = 8.8562506248E-01 + progress = 0.109410 +RE_003 = 8.5916268149E-01 + progress = 0.029880 +RE_004 = 6.1361050375E-01 + progress = 0.285804 +RE_005 = 6.2236214192E-01 - progress =-0.014263 +RE_006 = 4.2945896939E-01 + progress = 0.309953 +RE_007 = 3.5556330443E-01 + progress = 0.172067 +RE_008 = 2.9801065997E-01 + progress = 0.161863 +RE_009 = 2.9658945090E-01 + progress = 0.004769 +RE_010 = 2.5518656295E-01 + progress = 0.139597 +RE_011 = 2.2991099793E-01 + progress = 0.099047 +RE_012 = 2.2591151724E-01 + progress = 0.017396 +RE_013 = 2.3319945199E-01 - progress =-0.032260 +RE_014 = 1.6531430947E-01 + progress = 0.291103 +RE_015 = 1.5852199760E-01 + progress = 0.041087 +RE_016 = 1.4006637045E-01 + progress = 0.116423 +RE_017 = 1.4568312844E-01 - progress =-0.040101 +RE_018 = 1.2022469214E-01 + progress = 0.174752 +RE_019 = 1.1095453565E-01 + progress = 0.077107 +RE_020 = 9.2368055280E-02 + progress = 0.167514 +RE_021 = 9.0177064066E-02 + progress = 0.023720 +RE_022 = 7.8295813762E-02 + progress = 0.131755 +RE_023 = 6.9089692941E-02 + progress = 0.117581 +RE_024 = 6.2501722889E-02 + progress = 0.095354 +RE_025 = 5.8915411092E-02 + progress = 0.057379 +RE_026 = 5.5159327340E-02 + progress = 0.063754 +RE_027 = 4.3360384659E-02 + progress = 0.213907 +RE_028 = 3.6897871229E-02 + progress = 0.149042 +RE_029 = 3.8410140620E-02 - progress =-0.040985 +RE_030 = 3.7973229790E-02 -+ progress = 0.011375 +RE_031 = 2.6736544084E-02 + progress = 0.295911 +RE_032 = 2.2494069175E-02 + progress = 0.158677 +RE_033 = 2.3440533938E-02 - progress =-0.042076 +RE_034 = 2.1483817292E-02 + progress = 0.083476 +RE_035 = 2.3228546021E-02 - progress =-0.081211 +RE_036 = 2.0412726552E-02 + progress = 0.121222 +RE_037 = 2.0367808498E-02 + progress = 0.002200 +RE_038 = 1.6738465831E-02 + progress = 0.178190 +RE_039 = 1.5796853466E-02 + progress = 0.056254 +RE_040 = 1.1815505709E-02 + progress = 0.252034 +RE_041 = 1.1712826380E-02 + progress = 0.008690 +RE_042 = 1.1271451369E-02 + progress = 0.037683 +RE_043 = 9.3029317769E-03 + progress = 0.174647 +RE_044 = 8.5647977599E-03 + progress = 0.079344 +RE_045 = 7.6631029564E-03 + progress = 0.105279 +RE_046 = 8.2038081640E-03 - progress =-0.070560 +RE_047 = 6.0163523543E-03 + progress = 0.266639 +RE_048 = 5.5119629107E-03 + progress = 0.083836 +RE_049 = 4.3821983570E-03 + progress = 0.204966 +RE_050 = 4.1743038380E-03 + progress = 0.047441 +RE_051 = 3.8647859580E-03 + progress = 0.074148 +RE_052 = 3.2746433985E-03 + progress = 0.152697 +RE_053 = 2.9070435837E-03 + progress = 0.112256 +RE_054 = 2.6971659639E-03 + progress = 0.072196 +RE_055 = 2.5355911447E-03 + progress = 0.059905 +RE_056 = 2.3370109798E-03 + progress = 0.078317 +RE_057 = 2.0540662587E-03 + progress = 0.121071 +RE_058 = 1.7361264225E-03 + progress = 0.154786 +RE_059 = 1.6405126509E-03 + progress = 0.055073 +RE_060 = 1.4678247924E-03 + progress = 0.105265 +RE_061 = 1.3375993336E-03 + progress = 0.088720 +RE_062 = 1.1624731183E-03 + progress = 0.130926 +RE_063 = 1.0868688288E-03 + progress = 0.065037 +RE_064 = 1.0159665283E-03 + progress = 0.065235 +RE_065 = 8.9646253835E-04 + progress = 0.117626 +RE_066 = 8.4754201890E-04 + progress = 0.054571 +RE_067 = 7.7154635598E-04 + progress = 0.089666 +RE_068 = 6.7618558241E-04 + progress = 0.123597 +RE_069 = 6.4322790602E-04 + progress = 0.048741 +RE_070 = 5.8416634177E-04 + progress = 0.091821 +RE_071 = 5.0538214953E-04 + progress = 0.134866 +RE_072 = 4.5249806766E-04 + progress = 0.104642 +RE_073 = 4.1333336856E-04 + progress = 0.086552 +RE_074 = 3.5019532049E-04 + progress = 0.152753 +RE_075 = 3.0562538942E-04 + progress = 0.127272 +RE_076 = 2.9783655065E-04 + progress = 0.025485 +RE_077 = 2.6979735290E-04 + progress = 0.094143 +RE_078 = 2.4825162056E-04 + progress = 0.079859 +RE_079 = 2.1960928368E-04 + progress = 0.115376 +RE_080 = 2.1149225352E-04 + progress = 0.036961 +RE_081 = 1.9419442220E-04 + progress = 0.081789 +RE_082 = 1.6651960128E-04 + progress = 0.142511 +RE_083 = 1.4898088508E-04 + progress = 0.105325 +RE_084 = 1.4163549496E-04 + progress = 0.049304 +RE_085 = 1.2884145965E-04 + progress = 0.090331 +RE_086 = 1.1337268506E-04 + progress = 0.120061 +RE_087 = 1.1100749745E-04 + progress = 0.020862 +RE_088 = 1.0504175202E-04 + progress = 0.053742 +RE_089 = 9.3983656042E-05 + progress = 0.105273 +RE_090 = 8.7023354073E-05 + progress = 0.074059 +RE_091 = 8.4029946490E-05 + progress = 0.034398 +RE_092 = 7.9081336995E-05 + progress = 0.058891 +RE_093 = 6.3903992867E-05 + progress = 0.191921 +RE_094 = 6.2219208721E-05 + progress = 0.026364 +RE_095 = 5.1337166787E-05 + progress = 0.174898 +RE_096 = 4.4387472076E-05 + progress = 0.135374 +RE_097 = 4.0427408129E-05 + progress = 0.089216 +RE_098 = 3.8472741691E-05 + progress = 0.048350 +RE_099 = 3.5327937848E-05 + progress = 0.081741 +RE_100 = 3.3220811403E-05 + progress = 0.059645 +RE_101 = 3.0178767672E-05 + progress = 0.091570 +RE_102 = 2.5936150144E-05 + progress = 0.140583 +RE_103 = 2.2735609284E-05 + progress = 0.123401 +RE_104 = 2.1645186212E-05 + progress = 0.047961 +RE_105 = 2.0114319561E-05 + progress = 0.070726 +RE_106 = 1.6587229402E-05 + progress = 0.175352 +RE_107 = 1.6718754406E-05 - progress =-0.007929 +RE_108 = 1.5733302067E-05 + progress = 0.058943 +RE_109 = 1.2617486197E-05 + progress = 0.198040 +RE_110 = 1.1495474180E-05 + progress = 0.088925 +RE_111 = 1.0623803947E-05 + progress = 0.075827 +RE_112 = 9.6765596772E-06 + progress = 0.089162 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 112 +Total number of matrix-vector products: 112 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4280 +--Everything below is processor times-- +Total time: 0.4238 + Initialization time: 0.1044 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.0970 + make particle: 0.0002 + Internal fields: 0.3185 + one solution: 0.3185 + matvec products: 0.3021 + incident beam: 0.0015 + init solver: 0.0036 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/37.5_56.25/CrossSec-Y b/examples/EELS-sphere/scan/37.5_56.25/CrossSec-Y new file mode 100644 index 00000000..3ecbec91 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_56.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.259754839e-23 +Qext = 7.060141769e-28 +Cabs = 1.198830046e-23 +Qabs = 6.718696225e-28 +Cenh = 1.2597548387E-23 +Crad = 6.0924792982E-25 + +EELS and Cathodoluminescence + +Peels = 2.5198131601E-02 +Pcl = 1.2186426313E-03 diff --git a/examples/EELS-sphere/scan/37.5_56.25/log b/examples/EELS-sphere/scan/37.5_56.25/log new file mode 100644 index 00000000..58137813 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_56.25/log @@ -0,0 +1,183 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/37.5_56.25 -beam electron 100 37.5 56.25 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (37.5,56.25,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.1552078694E-01 + progress = 0.084479 +RE_002 = 7.9178577916E-01 + progress = 0.135153 +RE_003 = 7.9255843551E-01 - progress =-0.000976 +RE_004 = 7.8356183339E-01 + progress = 0.011351 +RE_005 = 7.1165578230E-01 + progress = 0.091768 +RE_006 = 6.8046680312E-01 + progress = 0.043826 +RE_007 = 6.2099444077E-01 + progress = 0.087399 +RE_008 = 4.9174654993E-01 + progress = 0.208131 +RE_009 = 5.1343620224E-01 - progress =-0.044107 +RE_010 = 3.9777418101E-01 + progress = 0.225270 +RE_011 = 4.0398622736E-01 - progress =-0.015617 +RE_012 = 3.3512336037E-01 + progress = 0.170458 +RE_013 = 2.8288961089E-01 + progress = 0.155864 +RE_014 = 2.8520633845E-01 - progress =-0.008190 +RE_015 = 2.5388296898E-01 + progress = 0.109827 +RE_016 = 2.1464173805E-01 + progress = 0.154564 +RE_017 = 2.1407879302E-01 + progress = 0.002623 +RE_018 = 2.0670844331E-01 + progress = 0.034428 +RE_019 = 2.1128707282E-01 - progress =-0.022150 +RE_020 = 2.2004502875E-01 - progress =-0.041451 +RE_021 = 2.3053708793E-01 - progress =-0.047681 +RE_022 = 1.8246861660E-01 + progress = 0.208506 +RE_023 = 1.8350071735E-01 - progress =-0.005656 +RE_024 = 1.6255839481E-01 + progress = 0.114127 +RE_025 = 1.3630564803E-01 + progress = 0.161497 +RE_026 = 1.3397012664E-01 + progress = 0.017134 +RE_027 = 9.2672968408E-02 + progress = 0.308256 +RE_028 = 9.4676636656E-02 - progress =-0.021621 +RE_029 = 6.6806386546E-02 + progress = 0.294373 +RE_030 = 5.8688395208E-02 + progress = 0.121515 +RE_031 = 5.1094141831E-02 + progress = 0.129400 +RE_032 = 4.4976675011E-02 + progress = 0.119729 +RE_033 = 4.5910584603E-02 - progress =-0.020764 +RE_034 = 4.4704357198E-02 + progress = 0.026273 +RE_035 = 3.5577607325E-02 + progress = 0.204158 +RE_036 = 3.4018383420E-02 + progress = 0.043826 +RE_037 = 2.4191837620E-02 + progress = 0.288860 +RE_038 = 2.3896155381E-02 + progress = 0.012222 +RE_039 = 2.2849475804E-02 + progress = 0.043801 +RE_040 = 1.8693171020E-02 + progress = 0.181899 +RE_041 = 1.9204319084E-02 - progress =-0.027344 +RE_042 = 1.7709060349E-02 + progress = 0.077861 +RE_043 = 1.6151184907E-02 + progress = 0.087971 +RE_044 = 1.6472691583E-02 - progress =-0.019906 +RE_045 = 1.1327592406E-02 + progress = 0.312341 +RE_046 = 1.2694225392E-02 - progress =-0.120646 +RE_047 = 1.1396884671E-02 -+ progress = 0.102199 +RE_048 = 1.1601925165E-02 - progress =-0.017991 +RE_049 = 1.1591730175E-02 -+ progress = 0.000879 +RE_050 = 9.3874083087E-03 + progress = 0.190163 +RE_051 = 9.6973253874E-03 - progress =-0.033014 +RE_052 = 8.9562501431E-03 + progress = 0.076421 +RE_053 = 8.5527137544E-03 + progress = 0.045056 +RE_054 = 8.0666690576E-03 + progress = 0.056829 +RE_055 = 7.1150680380E-03 + progress = 0.117967 +RE_056 = 6.9629666918E-03 + progress = 0.021377 +RE_057 = 4.5445932704E-03 + progress = 0.347319 +RE_058 = 4.2849610700E-03 + progress = 0.057130 +RE_059 = 3.8678589841E-03 + progress = 0.097341 +RE_060 = 3.4496962551E-03 + progress = 0.108112 +RE_061 = 2.8899019803E-03 + progress = 0.162273 +RE_062 = 2.4968456560E-03 + progress = 0.136010 +RE_063 = 2.0087977212E-03 + progress = 0.195466 +RE_064 = 1.8320521648E-03 + progress = 0.087986 +RE_065 = 1.5057562743E-03 + progress = 0.178104 +RE_066 = 1.3917175989E-03 + progress = 0.075735 +RE_067 = 1.2759332447E-03 + progress = 0.083195 +RE_068 = 1.2217598500E-03 + progress = 0.042458 +RE_069 = 1.1563566368E-03 + progress = 0.053532 +RE_070 = 1.1388664724E-03 + progress = 0.015125 +RE_071 = 1.1436554414E-03 - progress =-0.004205 +RE_072 = 1.0428776381E-03 + progress = 0.088119 +RE_073 = 9.0367597364E-04 + progress = 0.133478 +RE_074 = 7.8686854102E-04 + progress = 0.129258 +RE_075 = 6.4987550148E-04 + progress = 0.174099 +RE_076 = 6.0969006500E-04 + progress = 0.061836 +RE_077 = 5.4372691818E-04 + progress = 0.108191 +RE_078 = 5.1502206895E-04 + progress = 0.052793 +RE_079 = 4.4785620562E-04 + progress = 0.130414 +RE_080 = 4.3270629807E-04 + progress = 0.033828 +RE_081 = 3.9270235750E-04 + progress = 0.092451 +RE_082 = 3.8062570730E-04 + progress = 0.030753 +RE_083 = 3.7554043484E-04 + progress = 0.013360 +RE_084 = 3.4764998119E-04 + progress = 0.074268 +RE_085 = 3.5271780476E-04 - progress =-0.014577 +RE_086 = 3.1347947049E-04 + progress = 0.111246 +RE_087 = 2.5670611165E-04 + progress = 0.181107 +RE_088 = 2.2862890184E-04 + progress = 0.109375 +RE_089 = 1.7305982853E-04 + progress = 0.243054 +RE_090 = 1.5971015657E-04 + progress = 0.077139 +RE_091 = 1.3474943796E-04 + progress = 0.156288 +RE_092 = 1.2023213316E-04 + progress = 0.107736 +RE_093 = 1.0593245496E-04 + progress = 0.118934 +RE_094 = 1.0144627469E-04 + progress = 0.042349 +RE_095 = 1.0004307559E-04 + progress = 0.013832 +RE_096 = 8.6892053334E-05 + progress = 0.131454 +RE_097 = 8.7579229885E-05 - progress =-0.007908 +RE_098 = 8.1222192838E-05 + progress = 0.072586 +RE_099 = 6.7316522238E-05 + progress = 0.171205 +RE_100 = 5.5342741403E-05 + progress = 0.177873 +RE_101 = 4.6036100649E-05 + progress = 0.168164 +RE_102 = 3.9334261042E-05 + progress = 0.145578 +RE_103 = 3.4574892928E-05 + progress = 0.120998 +RE_104 = 3.1241333704E-05 + progress = 0.096416 +RE_105 = 3.0058706593E-05 + progress = 0.037855 +RE_106 = 2.7548984617E-05 + progress = 0.083494 +RE_107 = 2.7089826589E-05 + progress = 0.016667 +RE_108 = 2.2257713035E-05 + progress = 0.178374 +RE_109 = 1.9417721224E-05 + progress = 0.127596 +RE_110 = 1.8621404067E-05 + progress = 0.041010 +RE_111 = 1.7529562836E-05 + progress = 0.058634 +RE_112 = 1.6883996756E-05 + progress = 0.036827 +RE_113 = 1.6457592931E-05 + progress = 0.025255 +RE_114 = 1.6257194160E-05 + progress = 0.012177 +RE_115 = 1.5468786330E-05 + progress = 0.048496 +RE_116 = 1.3686686892E-05 + progress = 0.115206 +RE_117 = 1.2432856689E-05 + progress = 0.091609 +RE_118 = 1.0918873823E-05 + progress = 0.121773 +RE_119 = 1.0165852095E-05 + progress = 0.068965 +RE_120 = 8.9828010134E-06 + progress = 0.116375 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 120 +Total number of matrix-vector products: 120 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5262 +--Everything below is processor times-- +Total time: 0.5128 + Initialization time: 0.1354 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.1278 + make particle: 0.0002 + Internal fields: 0.3765 + one solution: 0.3765 + matvec products: 0.3572 + incident beam: 0.0013 + init solver: 0.0037 + one iteration: 0.0024 + matvec products: 0.0023 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/37.5_65.625/CrossSec-Y b/examples/EELS-sphere/scan/37.5_65.625/CrossSec-Y new file mode 100644 index 00000000..fea1fed9 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_65.625/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.235633679e-23 +Qext = 6.924957685e-28 +Cabs = 1.17567556e-23 +Qabs = 6.588929742e-28 +Cenh = 1.2356336795E-23 +Crad = 5.9958119987E-25 + +EELS and Cathodoluminescence + +Peels = 2.4715650308E-02 +Pcl = 1.1993068426E-03 diff --git a/examples/EELS-sphere/scan/37.5_65.625/log b/examples/EELS-sphere/scan/37.5_65.625/log new file mode 100644 index 00000000..2104a112 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_65.625/log @@ -0,0 +1,193 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/37.5_65.625 -beam electron 100 37.5 65.625 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (37.5,65.625,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0424957620E+00 - progress =-0.042496 +RE_002 = 1.0544664237E+00 - progress =-0.011483 +RE_003 = 1.0758093116E+00 - progress =-0.020240 +RE_004 = 1.0475158872E+00 -+ progress = 0.026300 +RE_005 = 1.1046336216E+00 - progress =-0.054527 +RE_006 = 1.1018218452E+00 -+ progress = 0.002545 +RE_007 = 1.1075663911E+00 - progress =-0.005214 +RE_008 = 1.0983974241E+00 -+ progress = 0.008278 +RE_009 = 1.1286474341E+00 - progress =-0.027540 +RE_010 = 1.0168387894E+00 -+ progress = 0.099064 +RE_011 = 8.2147504083E-01 + progress = 0.192129 +RE_012 = 7.7408077777E-01 + progress = 0.057694 +RE_013 = 6.9732518395E-01 + progress = 0.099157 +RE_014 = 6.7312015140E-01 + progress = 0.034711 +RE_015 = 5.4799091032E-01 + progress = 0.185894 +RE_016 = 4.1396382118E-01 + progress = 0.244579 +RE_017 = 3.3851908235E-01 + progress = 0.182250 +RE_018 = 2.3700366666E-01 + progress = 0.299881 +RE_019 = 1.9385075022E-01 + progress = 0.182077 +RE_020 = 1.7772574264E-01 + progress = 0.083183 +RE_021 = 1.5844759084E-01 + progress = 0.108471 +RE_022 = 1.4445882159E-01 + progress = 0.088286 +RE_023 = 1.4028995623E-01 + progress = 0.028859 +RE_024 = 1.3501229206E-01 + progress = 0.037620 +RE_025 = 1.3458008147E-01 + progress = 0.003201 +RE_026 = 1.2904007267E-01 + progress = 0.041165 +RE_027 = 1.2508395555E-01 + progress = 0.030658 +RE_028 = 1.2739973368E-01 - progress =-0.018514 +RE_029 = 1.2827456758E-01 - progress =-0.006867 +RE_030 = 1.2533639537E-01 -+ progress = 0.022905 +RE_031 = 1.2109788649E-01 + progress = 0.033817 +RE_032 = 7.5305546343E-02 + progress = 0.378143 +RE_033 = 6.7067227127E-02 + progress = 0.109399 +RE_034 = 6.6839767222E-02 + progress = 0.003392 +RE_035 = 6.1165384217E-02 + progress = 0.084895 +RE_036 = 6.0913355936E-02 + progress = 0.004120 +RE_037 = 5.8043718313E-02 + progress = 0.047110 +RE_038 = 5.6020642474E-02 + progress = 0.034854 +RE_039 = 5.2298010177E-02 + progress = 0.066451 +RE_040 = 3.7307798866E-02 + progress = 0.286631 +RE_041 = 3.4424304295E-02 + progress = 0.077289 +RE_042 = 3.2704936797E-02 + progress = 0.049946 +RE_043 = 3.0302025255E-02 + progress = 0.073472 +RE_044 = 2.9336504183E-02 + progress = 0.031863 +RE_045 = 2.7815484447E-02 + progress = 0.051847 +RE_046 = 2.4808027963E-02 + progress = 0.108122 +RE_047 = 2.2512496229E-02 + progress = 0.092532 +RE_048 = 1.9830256896E-02 + progress = 0.119144 +RE_049 = 1.7167031168E-02 + progress = 0.134301 +RE_050 = 1.5518340049E-02 + progress = 0.096038 +RE_051 = 1.4185853954E-02 + progress = 0.085865 +RE_052 = 1.2862347462E-02 + progress = 0.093298 +RE_053 = 1.2116468257E-02 + progress = 0.057989 +RE_054 = 1.1924132587E-02 + progress = 0.015874 +RE_055 = 1.1562317856E-02 + progress = 0.030343 +RE_056 = 1.1266528864E-02 + progress = 0.025582 +RE_057 = 1.0394538361E-02 + progress = 0.077397 +RE_058 = 9.8324444505E-03 + progress = 0.054076 +RE_059 = 9.9597985684E-03 - progress =-0.012952 +RE_060 = 9.3649664838E-03 + progress = 0.059723 +RE_061 = 8.8904086252E-03 + progress = 0.050674 +RE_062 = 8.9506649746E-03 - progress =-0.006778 +RE_063 = 9.0369999004E-03 - progress =-0.009646 +RE_064 = 8.3323573735E-03 + progress = 0.077973 +RE_065 = 8.1527313620E-03 + progress = 0.021558 +RE_066 = 5.4778398989E-03 + progress = 0.328098 +RE_067 = 5.2729452213E-03 + progress = 0.037404 +RE_068 = 4.9044890390E-03 + progress = 0.069877 +RE_069 = 3.9183007728E-03 + progress = 0.201079 +RE_070 = 3.6816040474E-03 + progress = 0.060408 +RE_071 = 2.4826321170E-03 + progress = 0.325666 +RE_072 = 2.2163258204E-03 + progress = 0.107268 +RE_073 = 1.8324021632E-03 + progress = 0.173225 +RE_074 = 1.7376266054E-03 + progress = 0.051722 +RE_075 = 1.3817302647E-03 + progress = 0.204818 +RE_076 = 1.2753253645E-03 + progress = 0.077008 +RE_077 = 1.2730838255E-03 + progress = 0.001758 +RE_078 = 1.2331687258E-03 + progress = 0.031353 +RE_079 = 1.1724893405E-03 + progress = 0.049206 +RE_080 = 1.2119849616E-03 - progress =-0.033685 +RE_081 = 1.0941673354E-03 + progress = 0.097210 +RE_082 = 1.1150424428E-03 - progress =-0.019079 +RE_083 = 9.6106439622E-04 + progress = 0.138092 +RE_084 = 7.3474788226E-04 + progress = 0.235485 +RE_085 = 6.3534274473E-04 + progress = 0.135291 +RE_086 = 4.6094811162E-04 + progress = 0.274489 +RE_087 = 4.0252876325E-04 + progress = 0.126737 +RE_088 = 3.1870535808E-04 + progress = 0.208242 +RE_089 = 2.6653893015E-04 + progress = 0.163682 +RE_090 = 2.2650152322E-04 + progress = 0.150212 +RE_091 = 2.0133641266E-04 + progress = 0.111103 +RE_092 = 1.7400720685E-04 + progress = 0.135739 +RE_093 = 1.5396327138E-04 + progress = 0.115190 +RE_094 = 1.3033389745E-04 + progress = 0.153474 +RE_095 = 1.1998179824E-04 + progress = 0.079428 +RE_096 = 1.0867882441E-04 + progress = 0.094206 +RE_097 = 1.0350339191E-04 + progress = 0.047621 +RE_098 = 9.7433928720E-05 + progress = 0.058640 +RE_099 = 9.5975770876E-05 + progress = 0.014966 +RE_100 = 9.1072043468E-05 + progress = 0.051093 +RE_101 = 8.8005661447E-05 + progress = 0.033670 +RE_102 = 7.8631497652E-05 + progress = 0.106518 +RE_103 = 7.7012633261E-05 + progress = 0.020588 +RE_104 = 7.0630269376E-05 + progress = 0.082874 +RE_105 = 6.6958894624E-05 + progress = 0.051980 +RE_106 = 6.2098543982E-05 + progress = 0.072587 +RE_107 = 5.5881140962E-05 + progress = 0.100122 +RE_108 = 5.0962572134E-05 + progress = 0.088018 +RE_109 = 4.7501788921E-05 + progress = 0.067908 +RE_110 = 4.3144595491E-05 + progress = 0.091727 +RE_111 = 4.1023749872E-05 + progress = 0.049157 +RE_112 = 3.8266079907E-05 + progress = 0.067221 +RE_113 = 3.6123649536E-05 + progress = 0.055988 +RE_114 = 3.3597934742E-05 + progress = 0.069919 +RE_115 = 3.1419305238E-05 + progress = 0.064844 +RE_116 = 2.9342399538E-05 + progress = 0.066103 +RE_117 = 2.7611116515E-05 + progress = 0.059003 +RE_118 = 2.5447186340E-05 + progress = 0.078372 +RE_119 = 2.3303276995E-05 + progress = 0.084249 +RE_120 = 2.1201262034E-05 + progress = 0.090203 +RE_121 = 1.9481092367E-05 + progress = 0.081135 +RE_122 = 1.7801405299E-05 + progress = 0.086221 +RE_123 = 1.6558641707E-05 + progress = 0.069813 +RE_124 = 1.5244806574E-05 + progress = 0.079344 +RE_125 = 1.4245214796E-05 + progress = 0.065569 +RE_126 = 1.3164746288E-05 + progress = 0.075848 +RE_127 = 1.2274134589E-05 + progress = 0.067651 +RE_128 = 1.0863381684E-05 + progress = 0.114937 +RE_129 = 1.0205513459E-05 + progress = 0.060558 +RE_130 = 8.7452805164E-06 + progress = 0.143083 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 130 +Total number of matrix-vector products: 130 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5274 +--Everything below is processor times-- +Total time: 0.5216 + Initialization time: 0.1218 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.1141 + make particle: 0.0002 + Internal fields: 0.3991 + one solution: 0.3991 + matvec products: 0.3791 + incident beam: 0.0012 + init solver: 0.0022 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/37.5_75.0/CrossSec-Y b/examples/EELS-sphere/scan/37.5_75.0/CrossSec-Y new file mode 100644 index 00000000..5cd1d17b --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_75.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.81640155e-24 +Qext = 2.699293284e-28 +Cabs = 4.476882341e-24 +Qabs = 2.5090139e-28 +Cenh = 4.8164015497E-24 +Crad = 3.3951920914E-25 + +EELS and Cathodoluminescence + +Peels = 9.6339634006E-03 +Pcl = 6.7912021057E-04 diff --git a/examples/EELS-sphere/scan/37.5_75.0/log b/examples/EELS-sphere/scan/37.5_75.0/log new file mode 100644 index 00000000..c73e01e4 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_75.0/log @@ -0,0 +1,195 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/37.5_75.0 -beam electron 100 37.5 75.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (37.5,75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.6520514743E-01 + progress = 0.034795 +RE_002 = 9.8056805851E-01 - progress =-0.015917 +RE_003 = 8.7051648450E-01 + progress = 0.112232 +RE_004 = 8.9855154817E-01 - progress =-0.032205 +RE_005 = 9.5483446526E-01 - progress =-0.062637 +RE_006 = 9.0995148891E-01 -+ progress = 0.047006 +RE_007 = 9.1670501008E-01 - progress =-0.007422 +RE_008 = 8.7773435825E-01 -+ progress = 0.042512 +RE_009 = 8.9655963249E-01 - progress =-0.021448 +RE_010 = 7.9501897076E-01 + progress = 0.113256 +RE_011 = 6.6870435503E-01 + progress = 0.158883 +RE_012 = 6.0770308166E-01 + progress = 0.091223 +RE_013 = 4.8623143074E-01 + progress = 0.199887 +RE_014 = 4.3854010162E-01 + progress = 0.098084 +RE_015 = 3.8027443555E-01 + progress = 0.132863 +RE_016 = 3.1858167970E-01 + progress = 0.162232 +RE_017 = 2.5515659470E-01 + progress = 0.199086 +RE_018 = 2.0163627323E-01 + progress = 0.209755 +RE_019 = 1.6970287615E-01 + progress = 0.158371 +RE_020 = 1.5285206868E-01 + progress = 0.099296 +RE_021 = 1.3230552172E-01 + progress = 0.134421 +RE_022 = 1.2152341321E-01 + progress = 0.081494 +RE_023 = 1.1726077729E-01 + progress = 0.035077 +RE_024 = 1.1183220340E-01 + progress = 0.046295 +RE_025 = 1.0861598892E-01 + progress = 0.028759 +RE_026 = 9.3014360761E-02 + progress = 0.143640 +RE_027 = 8.5791552658E-02 + progress = 0.077653 +RE_028 = 7.6838593144E-02 + progress = 0.104357 +RE_029 = 6.6518540358E-02 + progress = 0.134308 +RE_030 = 6.6510744187E-02 + progress = 0.000117 +RE_031 = 6.0781346061E-02 + progress = 0.086142 +RE_032 = 5.7903700510E-02 + progress = 0.047344 +RE_033 = 5.6677810013E-02 + progress = 0.021171 +RE_034 = 4.8633459478E-02 + progress = 0.141931 +RE_035 = 4.4127730786E-02 + progress = 0.092647 +RE_036 = 4.3090642320E-02 + progress = 0.023502 +RE_037 = 4.0248796157E-02 + progress = 0.065950 +RE_038 = 4.1049627549E-02 - progress =-0.019897 +RE_039 = 4.0301364956E-02 -+ progress = 0.018228 +RE_040 = 3.5948948544E-02 + progress = 0.107997 +RE_041 = 3.4902593888E-02 + progress = 0.029107 +RE_042 = 3.1817513749E-02 + progress = 0.088391 +RE_043 = 2.8179251045E-02 + progress = 0.114348 +RE_044 = 2.6350113534E-02 + progress = 0.064911 +RE_045 = 2.5287887021E-02 + progress = 0.040312 +RE_046 = 2.3302844018E-02 + progress = 0.078498 +RE_047 = 2.2877776283E-02 + progress = 0.018241 +RE_048 = 2.3334150971E-02 - progress =-0.019948 +RE_049 = 2.1082463258E-02 + progress = 0.096498 +RE_050 = 2.0604402220E-02 + progress = 0.022676 +RE_051 = 1.6650388262E-02 + progress = 0.191901 +RE_052 = 1.5989244110E-02 + progress = 0.039707 +RE_053 = 1.4910645390E-02 + progress = 0.067458 +RE_054 = 1.3651956678E-02 + progress = 0.084415 +RE_055 = 1.3076996015E-02 + progress = 0.042116 +RE_056 = 1.2856149467E-02 + progress = 0.016888 +RE_057 = 1.1029386982E-02 + progress = 0.142093 +RE_058 = 1.0080742724E-02 + progress = 0.086011 +RE_059 = 9.0867062927E-03 + progress = 0.098607 +RE_060 = 6.3646683534E-03 + progress = 0.299563 +RE_061 = 5.9440234634E-03 + progress = 0.066091 +RE_062 = 5.0755713303E-03 + progress = 0.146105 +RE_063 = 3.8321343069E-03 + progress = 0.244985 +RE_064 = 3.4869015171E-03 + progress = 0.090089 +RE_065 = 2.7896632648E-03 + progress = 0.199959 +RE_066 = 2.6185045497E-03 + progress = 0.061355 +RE_067 = 2.3703609407E-03 + progress = 0.094765 +RE_068 = 2.2499806120E-03 + progress = 0.050786 +RE_069 = 2.1052181687E-03 + progress = 0.064339 +RE_070 = 2.0613411971E-03 + progress = 0.020842 +RE_071 = 2.0261552851E-03 + progress = 0.017069 +RE_072 = 1.8747441709E-03 + progress = 0.074728 +RE_073 = 1.8623707504E-03 + progress = 0.006600 +RE_074 = 1.6914990161E-03 + progress = 0.091750 +RE_075 = 1.5726397910E-03 + progress = 0.070269 +RE_076 = 1.3989516852E-03 + progress = 0.110444 +RE_077 = 1.3543405775E-03 + progress = 0.031889 +RE_078 = 1.1864733430E-03 + progress = 0.123948 +RE_079 = 9.9505114773E-04 + progress = 0.161337 +RE_080 = 8.4453911749E-04 + progress = 0.151261 +RE_081 = 8.3505458461E-04 + progress = 0.011230 +RE_082 = 7.7247366089E-04 + progress = 0.074942 +RE_083 = 6.5416636230E-04 + progress = 0.153154 +RE_084 = 5.9160400195E-04 + progress = 0.095637 +RE_085 = 5.8078600755E-04 + progress = 0.018286 +RE_086 = 5.1398099157E-04 + progress = 0.115025 +RE_087 = 4.0536617034E-04 + progress = 0.211321 +RE_088 = 3.8291620533E-04 + progress = 0.055382 +RE_089 = 3.8708787336E-04 - progress =-0.010894 +RE_090 = 3.8200848092E-04 + progress = 0.013122 +RE_091 = 3.4398963836E-04 + progress = 0.099524 +RE_092 = 2.5262426616E-04 + progress = 0.265605 +RE_093 = 2.2322342748E-04 + progress = 0.116382 +RE_094 = 2.1391463100E-04 + progress = 0.041702 +RE_095 = 2.1037136782E-04 + progress = 0.016564 +RE_096 = 2.1090870584E-04 - progress =-0.002554 +RE_097 = 1.9713745625E-04 + progress = 0.065295 +RE_098 = 1.6794395877E-04 + progress = 0.148087 +RE_099 = 1.5949275629E-04 + progress = 0.050322 +RE_100 = 1.3793475838E-04 + progress = 0.135166 +RE_101 = 1.3483603251E-04 + progress = 0.022465 +RE_102 = 1.3068710763E-04 + progress = 0.030770 +RE_103 = 1.2181773712E-04 + progress = 0.067867 +RE_104 = 1.0182140830E-04 + progress = 0.164150 +RE_105 = 9.5001568417E-05 + progress = 0.066978 +RE_106 = 8.1392514977E-05 + progress = 0.143251 +RE_107 = 6.8590632960E-05 + progress = 0.157286 +RE_108 = 6.9277849941E-05 - progress =-0.010019 +RE_109 = 6.8511924367E-05 + progress = 0.011056 +RE_110 = 6.9516717321E-05 - progress =-0.014666 +RE_111 = 5.0287867429E-05 + progress = 0.276608 +RE_112 = 4.2770431897E-05 + progress = 0.149488 +RE_113 = 3.9866109417E-05 + progress = 0.067905 +RE_114 = 3.4223612928E-05 + progress = 0.141536 +RE_115 = 3.2469101611E-05 + progress = 0.051266 +RE_116 = 3.1451425496E-05 + progress = 0.031343 +RE_117 = 3.1486721690E-05 - progress =-0.001122 +RE_118 = 3.1373042339E-05 + progress = 0.003610 +RE_119 = 2.7551052059E-05 + progress = 0.121824 +RE_120 = 2.5458247512E-05 + progress = 0.075961 +RE_121 = 2.4872467630E-05 + progress = 0.023009 +RE_122 = 2.4831643696E-05 + progress = 0.001641 +RE_123 = 2.4771453141E-05 + progress = 0.002424 +RE_124 = 2.4760211397E-05 + progress = 0.000454 +RE_125 = 2.4903651273E-05 - progress =-0.005793 +RE_126 = 2.4900307609E-05 -+ progress = 0.000134 +RE_127 = 2.1631084785E-05 + progress = 0.131292 +RE_128 = 1.7045716752E-05 + progress = 0.211980 +RE_129 = 1.4250253042E-05 + progress = 0.163998 +RE_130 = 1.3181517510E-05 + progress = 0.074998 +RE_131 = 1.1968967865E-05 + progress = 0.091989 +RE_132 = 5.2810512054E-06 + progress = 0.558771 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 132 +Total number of matrix-vector products: 132 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5312 +--Everything below is processor times-- +Total time: 0.5248 + Initialization time: 0.1344 + init interaction: 0.0000 + init Dmatrix: 0.0055 + FFT setup: 0.1283 + make particle: 0.0002 + Internal fields: 0.3898 + one solution: 0.3898 + matvec products: 0.3693 + incident beam: 0.0016 + init solver: 0.0031 + one iteration: 0.0027 + matvec products: 0.0026 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/37.5_84.375/CrossSec-Y b/examples/EELS-sphere/scan/37.5_84.375/CrossSec-Y new file mode 100644 index 00000000..4601df5b --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_84.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.348778841e-24 +Qext = 1.316344347e-28 +Cabs = 2.152560465e-24 +Qabs = 1.20637616e-28 +Cenh = 2.3487788409E-24 +Crad = 1.9621837622E-25 + +EELS and Cathodoluminescence + +Peels = 4.6981235173E-03 +Pcl = 3.9248402267E-04 diff --git a/examples/EELS-sphere/scan/37.5_84.375/log b/examples/EELS-sphere/scan/37.5_84.375/log new file mode 100644 index 00000000..cd0962d8 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_84.375/log @@ -0,0 +1,191 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/37.5_84.375 -beam electron 100 37.5 84.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (37.5,84.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.3503805569E-01 + progress = 0.164962 +RE_002 = 8.2160101364E-01 + progress = 0.016092 +RE_003 = 7.6671387218E-01 + progress = 0.066805 +RE_004 = 7.7067272611E-01 - progress =-0.005163 +RE_005 = 7.8145757862E-01 - progress =-0.013994 +RE_006 = 6.9099703543E-01 + progress = 0.115759 +RE_007 = 7.0239071967E-01 - progress =-0.016489 +RE_008 = 6.3431130558E-01 + progress = 0.096925 +RE_009 = 6.0848903121E-01 + progress = 0.040709 +RE_010 = 5.8220747143E-01 + progress = 0.043192 +RE_011 = 5.8571728743E-01 - progress =-0.006028 +RE_012 = 5.6400146684E-01 + progress = 0.037076 +RE_013 = 4.5174406124E-01 + progress = 0.199037 +RE_014 = 3.9726662192E-01 + progress = 0.120594 +RE_015 = 3.7641340370E-01 + progress = 0.052492 +RE_016 = 3.5835616412E-01 + progress = 0.047972 +RE_017 = 3.4164410766E-01 + progress = 0.046635 +RE_018 = 3.1423413675E-01 + progress = 0.080230 +RE_019 = 3.1637481513E-01 - progress =-0.006812 +RE_020 = 3.2006748114E-01 - progress =-0.011672 +RE_021 = 3.2085023600E-01 - progress =-0.002446 +RE_022 = 2.6462644381E-01 + progress = 0.175234 +RE_023 = 2.3017417090E-01 + progress = 0.130192 +RE_024 = 2.1580981371E-01 + progress = 0.062406 +RE_025 = 2.1242591295E-01 + progress = 0.015680 +RE_026 = 1.6454653340E-01 + progress = 0.225393 +RE_027 = 1.5473175970E-01 + progress = 0.059647 +RE_028 = 9.7579956604E-02 + progress = 0.369361 +RE_029 = 9.3071415547E-02 + progress = 0.046204 +RE_030 = 7.4746490362E-02 + progress = 0.196891 +RE_031 = 6.1578653768E-02 + progress = 0.176167 +RE_032 = 5.7194021714E-02 + progress = 0.071204 +RE_033 = 5.1644781818E-02 + progress = 0.097025 +RE_034 = 4.4081851907E-02 + progress = 0.146441 +RE_035 = 3.9410946633E-02 + progress = 0.105960 +RE_036 = 3.6319328983E-02 + progress = 0.078446 +RE_037 = 3.3597191053E-02 + progress = 0.074950 +RE_038 = 3.1398983523E-02 + progress = 0.065428 +RE_039 = 2.8407542733E-02 + progress = 0.095272 +RE_040 = 2.6486703347E-02 + progress = 0.067617 +RE_041 = 2.4946756854E-02 + progress = 0.058140 +RE_042 = 2.4553661459E-02 + progress = 0.015757 +RE_043 = 2.2241753937E-02 + progress = 0.094157 +RE_044 = 2.0143667373E-02 + progress = 0.094331 +RE_045 = 1.8515652648E-02 + progress = 0.080820 +RE_046 = 1.6953416330E-02 + progress = 0.084374 +RE_047 = 1.5689831230E-02 + progress = 0.074533 +RE_048 = 1.5814408306E-02 - progress =-0.007940 +RE_049 = 1.5072671326E-02 + progress = 0.046903 +RE_050 = 1.5077480272E-02 - progress =-0.000319 +RE_051 = 1.5061328111E-02 + progress = 0.001071 +RE_052 = 1.5120704827E-02 - progress =-0.003942 +RE_053 = 1.2938604855E-02 + progress = 0.144312 +RE_054 = 1.2369653100E-02 + progress = 0.043973 +RE_055 = 1.0933518423E-02 + progress = 0.116101 +RE_056 = 1.0577146654E-02 + progress = 0.032594 +RE_057 = 9.1937004813E-03 + progress = 0.130796 +RE_058 = 7.7132781383E-03 + progress = 0.161026 +RE_059 = 6.5277875897E-03 + progress = 0.153695 +RE_060 = 6.3139219218E-03 + progress = 0.032762 +RE_061 = 5.7765109326E-03 + progress = 0.085115 +RE_062 = 5.5436147522E-03 + progress = 0.040318 +RE_063 = 5.1875672072E-03 + progress = 0.064227 +RE_064 = 5.1243162769E-03 + progress = 0.012193 +RE_065 = 4.6547938961E-03 + progress = 0.091626 +RE_066 = 4.3630329914E-03 + progress = 0.062680 +RE_067 = 4.1132689722E-03 + progress = 0.057246 +RE_068 = 4.0919916462E-03 + progress = 0.005173 +RE_069 = 3.8888222826E-03 + progress = 0.049650 +RE_070 = 3.0818202288E-03 + progress = 0.207518 +RE_071 = 2.9077609402E-03 + progress = 0.056479 +RE_072 = 2.7708088159E-03 + progress = 0.047099 +RE_073 = 2.2642616836E-03 + progress = 0.182816 +RE_074 = 2.0193293265E-03 + progress = 0.108173 +RE_075 = 1.6461477912E-03 + progress = 0.184805 +RE_076 = 1.5205451429E-03 + progress = 0.076301 +RE_077 = 1.4349543686E-03 + progress = 0.056290 +RE_078 = 1.0195636275E-03 + progress = 0.289480 +RE_079 = 9.2058726857E-04 + progress = 0.097077 +RE_080 = 8.3549617438E-04 + progress = 0.092431 +RE_081 = 6.8594083900E-04 + progress = 0.179002 +RE_082 = 6.4132415600E-04 + progress = 0.065045 +RE_083 = 5.9658510897E-04 + progress = 0.069760 +RE_084 = 5.4288124199E-04 + progress = 0.090019 +RE_085 = 5.0766202029E-04 + progress = 0.064875 +RE_086 = 4.2826402092E-04 + progress = 0.156399 +RE_087 = 3.9132243527E-04 + progress = 0.086259 +RE_088 = 3.5975930630E-04 + progress = 0.080658 +RE_089 = 3.1027694667E-04 + progress = 0.137543 +RE_090 = 2.9954003689E-04 + progress = 0.034604 +RE_091 = 2.6941064195E-04 + progress = 0.100586 +RE_092 = 2.3791596306E-04 + progress = 0.116902 +RE_093 = 2.2729833039E-04 + progress = 0.044628 +RE_094 = 2.0519226930E-04 + progress = 0.097256 +RE_095 = 1.7455838734E-04 + progress = 0.149294 +RE_096 = 1.6581247314E-04 + progress = 0.050103 +RE_097 = 1.5959318302E-04 + progress = 0.037508 +RE_098 = 1.4785171785E-04 + progress = 0.073571 +RE_099 = 1.4178695109E-04 + progress = 0.041019 +RE_100 = 1.3308606822E-04 + progress = 0.061366 +RE_101 = 1.2767767907E-04 + progress = 0.040638 +RE_102 = 1.1492253716E-04 + progress = 0.099901 +RE_103 = 1.0240513734E-04 + progress = 0.108920 +RE_104 = 7.3934455469E-05 + progress = 0.278020 +RE_105 = 6.3110163296E-05 + progress = 0.146404 +RE_106 = 5.1574988393E-05 + progress = 0.182778 +RE_107 = 5.0281818881E-05 + progress = 0.025074 +RE_108 = 4.8484499272E-05 + progress = 0.035745 +RE_109 = 4.7875621614E-05 + progress = 0.012558 +RE_110 = 4.7927165400E-05 - progress =-0.001077 +RE_111 = 3.4506470528E-05 + progress = 0.280023 +RE_112 = 3.3796339850E-05 + progress = 0.020580 +RE_113 = 3.1449879575E-05 + progress = 0.069429 +RE_114 = 3.1015914945E-05 + progress = 0.013799 +RE_115 = 2.3598357335E-05 + progress = 0.239153 +RE_116 = 1.6341071181E-05 + progress = 0.307534 +RE_117 = 1.5728427762E-05 + progress = 0.037491 +RE_118 = 1.4831984618E-05 + progress = 0.056995 +RE_119 = 1.4006098226E-05 + progress = 0.055683 +RE_120 = 1.3776115816E-05 + progress = 0.016420 +RE_121 = 1.3349719050E-05 + progress = 0.030952 +RE_122 = 1.3159473130E-05 + progress = 0.014251 +RE_123 = 1.1992091287E-05 + progress = 0.088710 +RE_124 = 1.1743581850E-05 + progress = 0.020723 +RE_125 = 1.1506807759E-05 + progress = 0.020162 +RE_126 = 1.1986079922E-05 - progress =-0.041651 +RE_127 = 1.0106902430E-05 + progress = 0.156780 +RE_128 = 9.4813653681E-06 + progress = 0.061892 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 128 +Total number of matrix-vector products: 128 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5126 +--Everything below is processor times-- +Total time: 0.5076 + Initialization time: 0.1223 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.1148 + make particle: 0.0003 + Internal fields: 0.3844 + one solution: 0.3844 + matvec products: 0.3649 + incident beam: 0.0013 + init solver: 0.0039 + one iteration: 0.0029 + matvec products: 0.0028 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/37.5_9.375/CrossSec-Y b/examples/EELS-sphere/scan/37.5_9.375/CrossSec-Y new file mode 100644 index 00000000..b94c480f --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_9.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.051323851e-23 +Qext = 5.892015815e-28 +Cabs = 1.002458218e-23 +Qabs = 5.618154356e-28 +Cenh = 1.0513238509E-23 +Crad = 4.8865633182E-25 + +EELS and Cathodoluminescence + +Peels = 2.1029009723E-02 +Pcl = 9.7743038400E-04 diff --git a/examples/EELS-sphere/scan/37.5_9.375/log b/examples/EELS-sphere/scan/37.5_9.375/log new file mode 100644 index 00000000..249f4f39 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_9.375/log @@ -0,0 +1,176 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/37.5_9.375 -beam electron 100 37.5 9.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (37.5,9.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 5.6177907965E-01 + progress = 0.438221 +RE_002 = 4.1760104092E-01 + progress = 0.256645 +RE_003 = 5.1710735056E-01 - progress =-0.238281 +RE_004 = 5.6020566520E-01 - progress =-0.083345 +RE_005 = 4.4123434805E-01 -+ progress = 0.212371 +RE_006 = 3.2221508774E-01 + progress = 0.269742 +RE_007 = 3.2393246905E-01 - progress =-0.005330 +RE_008 = 2.8663379825E-01 + progress = 0.115143 +RE_009 = 2.1744192624E-01 + progress = 0.241395 +RE_010 = 1.8082624006E-01 + progress = 0.168393 +RE_011 = 1.6507646287E-01 + progress = 0.087099 +RE_012 = 1.5078387184E-01 + progress = 0.086582 +RE_013 = 1.4760008755E-01 + progress = 0.021115 +RE_014 = 1.4693250424E-01 + progress = 0.004523 +RE_015 = 1.4689313846E-01 + progress = 0.000268 +RE_016 = 1.2461454646E-01 + progress = 0.151665 +RE_017 = 9.5620625609E-02 + progress = 0.232669 +RE_018 = 7.9620697378E-02 + progress = 0.167327 +RE_019 = 6.6998839177E-02 + progress = 0.158525 +RE_020 = 6.0423000523E-02 + progress = 0.098149 +RE_021 = 5.5514690717E-02 + progress = 0.081232 +RE_022 = 5.1956834957E-02 + progress = 0.064089 +RE_023 = 5.1224399438E-02 + progress = 0.014097 +RE_024 = 5.0984648722E-02 + progress = 0.004680 +RE_025 = 4.7123401833E-02 + progress = 0.075734 +RE_026 = 4.1063264292E-02 + progress = 0.128601 +RE_027 = 3.6813252222E-02 + progress = 0.103499 +RE_028 = 3.6888399927E-02 - progress =-0.002041 +RE_029 = 3.5408245229E-02 + progress = 0.040125 +RE_030 = 2.9695663605E-02 + progress = 0.161335 +RE_031 = 2.2657556553E-02 + progress = 0.237008 +RE_032 = 1.8899959686E-02 + progress = 0.165843 +RE_033 = 1.6851162853E-02 + progress = 0.108402 +RE_034 = 1.6072630276E-02 + progress = 0.046201 +RE_035 = 1.5467622246E-02 + progress = 0.037642 +RE_036 = 1.3863129034E-02 + progress = 0.103732 +RE_037 = 1.3345189208E-02 + progress = 0.037361 +RE_038 = 1.2316935624E-02 + progress = 0.077051 +RE_039 = 1.1102309117E-02 + progress = 0.098614 +RE_040 = 9.0789412740E-03 + progress = 0.182247 +RE_041 = 7.8750702223E-03 + progress = 0.132600 +RE_042 = 7.5526143340E-03 + progress = 0.040946 +RE_043 = 6.8645786123E-03 + progress = 0.091099 +RE_044 = 6.7731267941E-03 + progress = 0.013322 +RE_045 = 6.4569098463E-03 + progress = 0.046687 +RE_046 = 6.0686012939E-03 + progress = 0.060138 +RE_047 = 5.0631123793E-03 + progress = 0.165687 +RE_048 = 4.4164138066E-03 + progress = 0.127727 +RE_049 = 4.0310914012E-03 + progress = 0.087248 +RE_050 = 3.9673509328E-03 + progress = 0.015812 +RE_051 = 3.9107832178E-03 + progress = 0.014258 +RE_052 = 3.9798595513E-03 - progress =-0.017663 +RE_053 = 4.0417594841E-03 - progress =-0.015553 +RE_054 = 3.7992686832E-03 + progress = 0.059996 +RE_055 = 3.4661319723E-03 + progress = 0.087684 +RE_056 = 2.9980215524E-03 + progress = 0.135053 +RE_057 = 2.6688281900E-03 + progress = 0.109804 +RE_058 = 2.6761978982E-03 - progress =-0.002761 +RE_059 = 2.4918252424E-03 + progress = 0.068894 +RE_060 = 2.4713486420E-03 + progress = 0.008218 +RE_061 = 2.4402013379E-03 + progress = 0.012603 +RE_062 = 2.3800565645E-03 + progress = 0.024647 +RE_063 = 2.3962886762E-03 - progress =-0.006820 +RE_064 = 2.3841445441E-03 -+ progress = 0.005068 +RE_065 = 2.3698577658E-03 + progress = 0.005992 +RE_066 = 2.3853379425E-03 - progress =-0.006532 +RE_067 = 2.3163813055E-03 + progress = 0.028909 +RE_068 = 2.2610671009E-03 + progress = 0.023880 +RE_069 = 2.1604054507E-03 + progress = 0.044520 +RE_070 = 2.0780808574E-03 + progress = 0.038106 +RE_071 = 1.8086528905E-03 + progress = 0.129652 +RE_072 = 1.6960145706E-03 + progress = 0.062277 +RE_073 = 1.2907419246E-03 + progress = 0.238956 +RE_074 = 8.6553172608E-04 + progress = 0.329431 +RE_075 = 6.1210725168E-04 + progress = 0.292796 +RE_076 = 5.4078344201E-04 + progress = 0.116522 +RE_077 = 5.4412272590E-04 - progress =-0.006175 +RE_078 = 5.1886763295E-04 + progress = 0.046414 +RE_079 = 5.3332422275E-04 - progress =-0.027862 +RE_080 = 2.9687728881E-04 + progress = 0.443346 +RE_081 = 2.1425401707E-04 + progress = 0.278308 +RE_082 = 1.8022484409E-04 + progress = 0.158826 +RE_083 = 1.6301496225E-04 + progress = 0.095491 +RE_084 = 1.3915195556E-04 + progress = 0.146385 +RE_085 = 1.4054283039E-04 - progress =-0.009995 +RE_086 = 1.3394895647E-04 + progress = 0.046917 +RE_087 = 1.0900532696E-04 + progress = 0.186217 +RE_088 = 1.0070169481E-04 + progress = 0.076176 +RE_089 = 9.4634952899E-05 + progress = 0.060245 +RE_090 = 9.1047405556E-05 + progress = 0.037909 +RE_091 = 8.1032058765E-05 + progress = 0.110001 +RE_092 = 7.4691463076E-05 + progress = 0.078248 +RE_093 = 6.9579828679E-05 + progress = 0.068437 +RE_094 = 6.6299555703E-05 + progress = 0.047144 +RE_095 = 6.5276224005E-05 + progress = 0.015435 +RE_096 = 6.5776257661E-05 - progress =-0.007660 +RE_097 = 6.0480697784E-05 + progress = 0.080509 +RE_098 = 6.1765083620E-05 - progress =-0.021236 +RE_099 = 5.3552179326E-05 + progress = 0.132970 +RE_100 = 4.9215516685E-05 + progress = 0.080980 +RE_101 = 4.9162176382E-05 + progress = 0.001084 +RE_102 = 3.9097938980E-05 + progress = 0.204715 +RE_103 = 3.3316229328E-05 + progress = 0.147878 +RE_104 = 3.2222130287E-05 + progress = 0.032840 +RE_105 = 3.0910598042E-05 + progress = 0.040703 +RE_106 = 2.0409701474E-05 + progress = 0.339718 +RE_107 = 2.0710219200E-05 - progress =-0.014724 +RE_108 = 2.0995008547E-05 - progress =-0.013751 +RE_109 = 1.9959944738E-05 + progress = 0.049300 +RE_110 = 1.3968666975E-05 + progress = 0.300165 +RE_111 = 1.0466600921E-05 + progress = 0.250709 +RE_112 = 1.0117655433E-05 + progress = 0.033339 +RE_113 = 9.7069135494E-06 + progress = 0.040597 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 113 +Total number of matrix-vector products: 113 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4484 +--Everything below is processor times-- +Total time: 0.4428 + Initialization time: 0.1061 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.0986 + make particle: 0.0002 + Internal fields: 0.3360 + one solution: 0.3360 + matvec products: 0.3194 + incident beam: 0.0011 + init solver: 0.0026 + one iteration: 0.0021 + matvec products: 0.0020 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/37.5_93.75/CrossSec-Y b/examples/EELS-sphere/scan/37.5_93.75/CrossSec-Y new file mode 100644 index 00000000..cc84ce0f --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_93.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.209042345e-24 +Qext = 6.775929808e-29 +Cabs = 1.096857287e-24 +Qabs = 6.147202381e-29 +Cenh = 1.2090423453E-24 +Crad = 1.1218505865E-25 + +EELS and Cathodoluminescence + +Peels = 2.4183759564E-03 +Pcl = 2.2439714338E-04 diff --git a/examples/EELS-sphere/scan/37.5_93.75/log b/examples/EELS-sphere/scan/37.5_93.75/log new file mode 100644 index 00000000..8dd17e05 --- /dev/null +++ b/examples/EELS-sphere/scan/37.5_93.75/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/37.5_93.75 -beam electron 100 37.5 93.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (37.5,93.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0288148108E-01 + progress = 0.197119 +RE_002 = 7.4759228014E-01 + progress = 0.068863 +RE_003 = 8.0393896056E-01 - progress =-0.075371 +RE_004 = 7.3961240243E-01 + progress = 0.080014 +RE_005 = 6.8497136701E-01 + progress = 0.073878 +RE_006 = 6.7534516128E-01 + progress = 0.014053 +RE_007 = 6.5752703048E-01 + progress = 0.026384 +RE_008 = 5.7367249733E-01 + progress = 0.127530 +RE_009 = 5.0149514568E-01 + progress = 0.125816 +RE_010 = 4.6409713312E-01 + progress = 0.074573 +RE_011 = 4.4862299931E-01 + progress = 0.033342 +RE_012 = 4.4967834958E-01 - progress =-0.002352 +RE_013 = 4.6232083413E-01 - progress =-0.028115 +RE_014 = 3.9326951123E-01 + progress = 0.149358 +RE_015 = 3.7219946244E-01 + progress = 0.053577 +RE_016 = 3.7424103295E-01 - progress =-0.005485 +RE_017 = 3.6565592558E-01 + progress = 0.022940 +RE_018 = 2.7079204066E-01 + progress = 0.259435 +RE_019 = 2.5733777148E-01 + progress = 0.049685 +RE_020 = 2.1985427347E-01 + progress = 0.145659 +RE_021 = 1.9405501667E-01 + progress = 0.117347 +RE_022 = 1.8018864831E-01 + progress = 0.071456 +RE_023 = 1.7112746240E-01 + progress = 0.050287 +RE_024 = 1.5577162979E-01 + progress = 0.089733 +RE_025 = 1.4644298987E-01 + progress = 0.059887 +RE_026 = 1.4977721856E-01 - progress =-0.022768 +RE_027 = 1.4100984857E-01 + progress = 0.058536 +RE_028 = 1.4325261384E-01 - progress =-0.015905 +RE_029 = 1.3712448849E-01 + progress = 0.042778 +RE_030 = 1.3588584507E-01 + progress = 0.009033 +RE_031 = 8.7953468159E-02 + progress = 0.352740 +RE_032 = 8.2644938428E-02 + progress = 0.060356 +RE_033 = 6.7089600415E-02 + progress = 0.188219 +RE_034 = 6.9023504425E-02 - progress =-0.028826 +RE_035 = 6.1595986280E-02 + progress = 0.107609 +RE_036 = 6.1968683718E-02 - progress =-0.006051 +RE_037 = 5.8145429558E-02 + progress = 0.061697 +RE_038 = 4.8931479963E-02 + progress = 0.158464 +RE_039 = 4.3460636874E-02 + progress = 0.111806 +RE_040 = 3.8360663608E-02 + progress = 0.117347 +RE_041 = 3.7637782509E-02 + progress = 0.018844 +RE_042 = 3.7852208771E-02 - progress =-0.005697 +RE_043 = 3.4203259256E-02 + progress = 0.096400 +RE_044 = 2.7444615189E-02 + progress = 0.197602 +RE_045 = 2.6311567983E-02 + progress = 0.041285 +RE_046 = 2.4651513171E-02 + progress = 0.063092 +RE_047 = 2.4959880051E-02 - progress =-0.012509 +RE_048 = 2.5287107082E-02 - progress =-0.013110 +RE_049 = 2.3819519193E-02 + progress = 0.058037 +RE_050 = 2.3940413963E-02 - progress =-0.005075 +RE_051 = 2.1606655513E-02 + progress = 0.097482 +RE_052 = 1.9096981527E-02 + progress = 0.116153 +RE_053 = 1.6221797095E-02 + progress = 0.150557 +RE_054 = 1.5108110045E-02 + progress = 0.068654 +RE_055 = 1.4594780430E-02 + progress = 0.033977 +RE_056 = 1.4458269491E-02 + progress = 0.009353 +RE_057 = 1.3119682902E-02 + progress = 0.092583 +RE_058 = 1.1339054333E-02 + progress = 0.135722 +RE_059 = 1.1724667233E-02 - progress =-0.034008 +RE_060 = 8.7581626978E-03 + progress = 0.253014 +RE_061 = 8.9144854678E-03 - progress =-0.017849 +RE_062 = 7.2325630310E-03 + progress = 0.188673 +RE_063 = 6.4127921442E-03 + progress = 0.113344 +RE_064 = 5.2576633036E-03 + progress = 0.180129 +RE_065 = 4.6319431308E-03 + progress = 0.119011 +RE_066 = 4.4319257737E-03 + progress = 0.043182 +RE_067 = 3.7696633999E-03 + progress = 0.149430 +RE_068 = 3.4051314543E-03 + progress = 0.096701 +RE_069 = 3.2368666181E-03 + progress = 0.049415 +RE_070 = 3.0217187985E-03 + progress = 0.066468 +RE_071 = 2.9288094975E-03 + progress = 0.030747 +RE_072 = 2.4112080614E-03 + progress = 0.176728 +RE_073 = 2.3494042287E-03 + progress = 0.025632 +RE_074 = 1.9467640861E-03 + progress = 0.171380 +RE_075 = 1.5333095955E-03 + progress = 0.212380 +RE_076 = 1.1955368826E-03 + progress = 0.220290 +RE_077 = 1.0748212401E-03 + progress = 0.100972 +RE_078 = 1.0290686558E-03 + progress = 0.042568 +RE_079 = 1.0114273502E-03 + progress = 0.017143 +RE_080 = 9.1979781925E-04 + progress = 0.090594 +RE_081 = 8.9367330101E-04 + progress = 0.028402 +RE_082 = 8.4786140893E-04 + progress = 0.051262 +RE_083 = 7.6894724868E-04 + progress = 0.093074 +RE_084 = 6.9399021973E-04 + progress = 0.097480 +RE_085 = 5.8501923032E-04 + progress = 0.157021 +RE_086 = 4.6492788446E-04 + progress = 0.205278 +RE_087 = 4.3426208089E-04 + progress = 0.065958 +RE_088 = 3.7838735761E-04 + progress = 0.128666 +RE_089 = 3.1605786979E-04 + progress = 0.164724 +RE_090 = 2.6053439078E-04 + progress = 0.175675 +RE_091 = 2.3352458881E-04 + progress = 0.103671 +RE_092 = 2.2917297816E-04 + progress = 0.018634 +RE_093 = 2.0952407173E-04 + progress = 0.085738 +RE_094 = 1.8645257316E-04 + progress = 0.110114 +RE_095 = 1.6965295934E-04 + progress = 0.090101 +RE_096 = 1.5817407754E-04 + progress = 0.067661 +RE_097 = 1.4698364575E-04 + progress = 0.070748 +RE_098 = 1.2723430311E-04 + progress = 0.134364 +RE_099 = 1.1738884713E-04 + progress = 0.077381 +RE_100 = 8.9380745702E-05 + progress = 0.238593 +RE_101 = 6.8546603019E-05 + progress = 0.233094 +RE_102 = 6.1958991532E-05 + progress = 0.096104 +RE_103 = 5.2796308206E-05 + progress = 0.147883 +RE_104 = 4.8416281474E-05 + progress = 0.082961 +RE_105 = 4.7591572534E-05 + progress = 0.017034 +RE_106 = 4.6574950264E-05 + progress = 0.021361 +RE_107 = 4.3361519929E-05 + progress = 0.068995 +RE_108 = 4.0999394840E-05 + progress = 0.054475 +RE_109 = 3.7663967682E-05 + progress = 0.081353 +RE_110 = 3.6246738626E-05 + progress = 0.037628 +RE_111 = 3.2176534691E-05 + progress = 0.112292 +RE_112 = 3.1591239100E-05 + progress = 0.018190 +RE_113 = 3.1177274480E-05 + progress = 0.013104 +RE_114 = 2.9212369622E-05 + progress = 0.063024 +RE_115 = 2.7247964558E-05 + progress = 0.067246 +RE_116 = 2.3656560445E-05 + progress = 0.131804 +RE_117 = 2.1519481523E-05 + progress = 0.090338 +RE_118 = 1.9734772792E-05 + progress = 0.082935 +RE_119 = 1.6694919888E-05 + progress = 0.154035 +RE_120 = 1.5875865955E-05 + progress = 0.049060 +RE_121 = 1.5117588296E-05 + progress = 0.047763 +RE_122 = 1.1535224521E-05 + progress = 0.236967 +RE_123 = 1.0297786486E-05 + progress = 0.107275 +RE_124 = 9.7215347930E-06 + progress = 0.055959 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4978 +--Everything below is processor times-- +Total time: 0.4946 + Initialization time: 0.1203 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1128 + make particle: 0.0002 + Internal fields: 0.3735 + one solution: 0.3735 + matvec products: 0.3532 + incident beam: 0.0017 + init solver: 0.0024 + one iteration: 0.0032 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/46.875_0.0/CrossSec-Y b/examples/EELS-sphere/scan/46.875_0.0/CrossSec-Y new file mode 100644 index 00000000..51f53f45 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_0.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 9.60144454e-24 +Qext = 5.381012047e-28 +Cabs = 9.031907113e-24 +Qabs = 5.061821769e-28 +Cenh = 9.6014445400E-24 +Crad = 5.6953742696E-25 + +EELS and Cathodoluminescence + +Peels = 1.9205202128E-02 +Pcl = 1.1392120590E-03 diff --git a/examples/EELS-sphere/scan/46.875_0.0/log b/examples/EELS-sphere/scan/46.875_0.0/log new file mode 100644 index 00000000..37c1d608 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_0.0/log @@ -0,0 +1,177 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/46.875_0.0 -beam electron 100 46.875 0.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (46.875,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.7714678975E-01 + progress = 0.022853 +RE_002 = 1.0685955803E+00 - progress =-0.093588 +RE_003 = 7.6097531561E-01 + progress = 0.287873 +RE_004 = 6.5402212331E-01 + progress = 0.140548 +RE_005 = 4.5127523343E-01 + progress = 0.310000 +RE_006 = 3.9116980279E-01 + progress = 0.133190 +RE_007 = 3.8815657216E-01 + progress = 0.007703 +RE_008 = 2.6570378577E-01 + progress = 0.315473 +RE_009 = 2.1357268707E-01 + progress = 0.196200 +RE_010 = 1.8833686109E-01 + progress = 0.118160 +RE_011 = 1.6875472226E-01 + progress = 0.103974 +RE_012 = 1.6748003295E-01 + progress = 0.007554 +RE_013 = 1.5212182704E-01 + progress = 0.091702 +RE_014 = 1.3518554995E-01 + progress = 0.111334 +RE_015 = 1.3444536324E-01 + progress = 0.005475 +RE_016 = 1.1681980401E-01 + progress = 0.131098 +RE_017 = 1.0509272724E-01 + progress = 0.100386 +RE_018 = 9.4379675282E-02 + progress = 0.101939 +RE_019 = 8.7641540604E-02 + progress = 0.071394 +RE_020 = 8.6969272337E-02 + progress = 0.007671 +RE_021 = 8.7055014375E-02 - progress =-0.000986 +RE_022 = 8.3198338004E-02 + progress = 0.044302 +RE_023 = 7.6072711745E-02 + progress = 0.085646 +RE_024 = 7.4638722437E-02 + progress = 0.018850 +RE_025 = 6.9799192903E-02 + progress = 0.064839 +RE_026 = 6.6817789015E-02 + progress = 0.042714 +RE_027 = 6.4993025300E-02 + progress = 0.027310 +RE_028 = 5.5623871588E-02 + progress = 0.144156 +RE_029 = 4.7801388890E-02 + progress = 0.140632 +RE_030 = 3.7551510086E-02 + progress = 0.214426 +RE_031 = 3.7110264974E-02 + progress = 0.011750 +RE_032 = 3.5932908982E-02 + progress = 0.031726 +RE_033 = 3.0970201995E-02 + progress = 0.138110 +RE_034 = 2.1820487649E-02 + progress = 0.295436 +RE_035 = 1.9030759250E-02 + progress = 0.127849 +RE_036 = 1.6826878677E-02 + progress = 0.115806 +RE_037 = 1.6040854696E-02 + progress = 0.046712 +RE_038 = 1.3802192834E-02 + progress = 0.139560 +RE_039 = 1.2752032494E-02 + progress = 0.076086 +RE_040 = 1.3133493304E-02 - progress =-0.029914 +RE_041 = 1.3150172787E-02 - progress =-0.001270 +RE_042 = 1.2001122947E-02 + progress = 0.087379 +RE_043 = 1.1818439824E-02 + progress = 0.015222 +RE_044 = 8.9307529306E-03 + progress = 0.244337 +RE_045 = 7.5715101835E-03 + progress = 0.152198 +RE_046 = 7.4112006094E-03 + progress = 0.021173 +RE_047 = 6.7475059907E-03 + progress = 0.089553 +RE_048 = 6.5643669014E-03 + progress = 0.027142 +RE_049 = 6.1513918103E-03 + progress = 0.062912 +RE_050 = 5.7731549828E-03 + progress = 0.061488 +RE_051 = 5.1994475262E-03 + progress = 0.099375 +RE_052 = 4.7258596714E-03 + progress = 0.091084 +RE_053 = 4.5247374333E-03 + progress = 0.042558 +RE_054 = 4.2332410266E-03 + progress = 0.064423 +RE_055 = 3.7973199434E-03 + progress = 0.102976 +RE_056 = 3.5504839971E-03 + progress = 0.065003 +RE_057 = 3.1224343737E-03 + progress = 0.120561 +RE_058 = 2.8565660822E-03 + progress = 0.085148 +RE_059 = 2.8649005344E-03 - progress =-0.002918 +RE_060 = 2.8514122651E-03 + progress = 0.004708 +RE_061 = 2.6800556402E-03 + progress = 0.060095 +RE_062 = 2.3872055929E-03 + progress = 0.109270 +RE_063 = 2.3493039036E-03 + progress = 0.015877 +RE_064 = 2.1317551488E-03 + progress = 0.092601 +RE_065 = 1.8621221024E-03 + progress = 0.126484 +RE_066 = 1.8296326762E-03 + progress = 0.017448 +RE_067 = 1.6355231662E-03 + progress = 0.106092 +RE_068 = 9.8335738326E-04 + progress = 0.398751 +RE_069 = 8.5166659337E-04 + progress = 0.133920 +RE_070 = 7.3023000451E-04 + progress = 0.142587 +RE_071 = 6.1666005832E-04 + progress = 0.155526 +RE_072 = 5.7217404246E-04 + progress = 0.072140 +RE_073 = 5.3109846722E-04 + progress = 0.071789 +RE_074 = 4.8599421164E-04 + progress = 0.084926 +RE_075 = 4.3919328907E-04 + progress = 0.096299 +RE_076 = 3.8210581988E-04 + progress = 0.129983 +RE_077 = 3.8048951093E-04 + progress = 0.004230 +RE_078 = 3.7616879995E-04 + progress = 0.011356 +RE_079 = 3.5655528550E-04 + progress = 0.052140 +RE_080 = 3.5771502403E-04 - progress =-0.003253 +RE_081 = 3.5646992569E-04 + progress = 0.003481 +RE_082 = 3.3542764135E-04 + progress = 0.059030 +RE_083 = 3.0520882050E-04 + progress = 0.090090 +RE_084 = 2.9888832615E-04 + progress = 0.020709 +RE_085 = 2.6553558672E-04 + progress = 0.111589 +RE_086 = 1.9856346205E-04 + progress = 0.252215 +RE_087 = 1.9374420655E-04 + progress = 0.024271 +RE_088 = 1.7010022291E-04 + progress = 0.122037 +RE_089 = 1.5449453601E-04 + progress = 0.091744 +RE_090 = 1.3008040023E-04 + progress = 0.158026 +RE_091 = 1.3148404995E-04 - progress =-0.010791 +RE_092 = 1.1477245699E-04 + progress = 0.127100 +RE_093 = 1.1111710973E-04 + progress = 0.031849 +RE_094 = 8.7878031947E-05 + progress = 0.209140 +RE_095 = 8.5792432207E-05 + progress = 0.023733 +RE_096 = 7.6889023508E-05 + progress = 0.103778 +RE_097 = 7.2127637596E-05 + progress = 0.061925 +RE_098 = 5.4661519340E-05 + progress = 0.242156 +RE_099 = 5.2871457033E-05 + progress = 0.032748 +RE_100 = 4.3916785614E-05 + progress = 0.169367 +RE_101 = 4.1412569341E-05 + progress = 0.057022 +RE_102 = 3.2103926991E-05 + progress = 0.224778 +RE_103 = 2.5601091944E-05 + progress = 0.202556 +RE_104 = 2.3005873388E-05 + progress = 0.101371 +RE_105 = 2.2091512920E-05 + progress = 0.039745 +RE_106 = 1.9496066125E-05 + progress = 0.117486 +RE_107 = 1.9800860733E-05 - progress =-0.015634 +RE_108 = 1.7905331455E-05 + progress = 0.095730 +RE_109 = 1.7401716134E-05 + progress = 0.028127 +RE_110 = 1.5266581118E-05 + progress = 0.122697 +RE_111 = 1.4422001815E-05 + progress = 0.055322 +RE_112 = 1.3546272371E-05 + progress = 0.060722 +RE_113 = 1.2822958084E-05 + progress = 0.053396 +RE_114 = 7.7142193814E-06 + progress = 0.398406 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 114 +Total number of matrix-vector products: 114 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4787 +--Everything below is processor times-- +Total time: 0.4724 + Initialization time: 0.1395 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1322 + make particle: 0.0002 + Internal fields: 0.3321 + one solution: 0.3321 + matvec products: 0.3151 + incident beam: 0.0015 + init solver: 0.0039 + one iteration: 0.0034 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/46.875_103.125/CrossSec-Y b/examples/EELS-sphere/scan/46.875_103.125/CrossSec-Y new file mode 100644 index 00000000..7e58ae8d --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_103.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.631998871e-25 +Qext = 2.59594706e-29 +Cabs = 4.155039033e-25 +Qabs = 2.328640758e-29 +Cenh = 4.6319988708E-25 +Crad = 4.7695983801E-26 + +EELS and Cathodoluminescence + +Peels = 9.2651136190E-04 +Pcl = 9.5403457861E-05 diff --git a/examples/EELS-sphere/scan/46.875_103.125/log b/examples/EELS-sphere/scan/46.875_103.125/log new file mode 100644 index 00000000..b4244b27 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_103.125/log @@ -0,0 +1,193 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/46.875_103.125 -beam electron 100 46.875 103.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (46.875,103.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0068993878E-01 + progress = 0.199310 +RE_002 = 7.5037830561E-01 + progress = 0.062835 +RE_003 = 7.6683859536E-01 - progress =-0.021936 +RE_004 = 7.1891583683E-01 + progress = 0.062494 +RE_005 = 7.0655363474E-01 + progress = 0.017196 +RE_006 = 6.2724221650E-01 + progress = 0.112251 +RE_007 = 5.8782781634E-01 + progress = 0.062838 +RE_008 = 5.9338284670E-01 - progress =-0.009450 +RE_009 = 5.6181706986E-01 + progress = 0.053196 +RE_010 = 4.3959774562E-01 + progress = 0.217543 +RE_011 = 4.4021317020E-01 - progress =-0.001400 +RE_012 = 3.6407120768E-01 + progress = 0.172966 +RE_013 = 3.4685451188E-01 + progress = 0.047289 +RE_014 = 3.4622079557E-01 + progress = 0.001827 +RE_015 = 3.4779934038E-01 - progress =-0.004559 +RE_016 = 2.9116416472E-01 + progress = 0.162839 +RE_017 = 2.9405438176E-01 - progress =-0.009926 +RE_018 = 2.2829263094E-01 + progress = 0.223638 +RE_019 = 2.0808178223E-01 + progress = 0.088530 +RE_020 = 1.9220271394E-01 + progress = 0.076312 +RE_021 = 1.6467569625E-01 + progress = 0.143219 +RE_022 = 1.6120074487E-01 + progress = 0.021102 +RE_023 = 1.5523952341E-01 + progress = 0.036980 +RE_024 = 1.5205751932E-01 + progress = 0.020497 +RE_025 = 1.5033921384E-01 + progress = 0.011300 +RE_026 = 1.4011758537E-01 + progress = 0.067990 +RE_027 = 1.3766888972E-01 + progress = 0.017476 +RE_028 = 1.4082328354E-01 - progress =-0.022913 +RE_029 = 1.4285638848E-01 - progress =-0.014437 +RE_030 = 1.4384879199E-01 - progress =-0.006947 +RE_031 = 1.0259336003E-01 + progress = 0.286797 +RE_032 = 8.3906583400E-02 + progress = 0.182144 +RE_033 = 6.8002524686E-02 + progress = 0.189545 +RE_034 = 5.7000525483E-02 + progress = 0.161788 +RE_035 = 5.7602451301E-02 - progress =-0.010560 +RE_036 = 5.8496281091E-02 - progress =-0.015517 +RE_037 = 5.2069349519E-02 + progress = 0.109869 +RE_038 = 5.2818092064E-02 - progress =-0.014380 +RE_039 = 3.6504224640E-02 + progress = 0.308869 +RE_040 = 2.9042860886E-02 + progress = 0.204397 +RE_041 = 2.8006282481E-02 + progress = 0.035691 +RE_042 = 2.5964596862E-02 + progress = 0.072901 +RE_043 = 2.1592889732E-02 + progress = 0.168372 +RE_044 = 1.8308181654E-02 + progress = 0.152120 +RE_045 = 1.8213608419E-02 + progress = 0.005166 +RE_046 = 1.6703784438E-02 + progress = 0.082895 +RE_047 = 1.7428406894E-02 - progress =-0.043381 +RE_048 = 1.7302715750E-02 -+ progress = 0.007212 +RE_049 = 1.6814452077E-02 -+ progress = 0.028219 +RE_050 = 1.7194055394E-02 - progress =-0.022576 +RE_051 = 1.5184994655E-02 + progress = 0.116846 +RE_052 = 1.5229330841E-02 - progress =-0.002920 +RE_053 = 1.3498640776E-02 + progress = 0.113642 +RE_054 = 1.0996211846E-02 + progress = 0.185384 +RE_055 = 7.6577635268E-03 + progress = 0.303600 +RE_056 = 6.5248949774E-03 + progress = 0.147937 +RE_057 = 6.0551906128E-03 + progress = 0.071987 +RE_058 = 6.0981830125E-03 - progress =-0.007100 +RE_059 = 5.9495322233E-03 + progress = 0.024376 +RE_060 = 5.1386886358E-03 + progress = 0.136287 +RE_061 = 4.7809809414E-03 + progress = 0.069611 +RE_062 = 4.5169943223E-03 + progress = 0.055216 +RE_063 = 3.9368021106E-03 + progress = 0.128447 +RE_064 = 3.7466118048E-03 + progress = 0.048311 +RE_065 = 3.3739419562E-03 + progress = 0.099468 +RE_066 = 3.2685604167E-03 + progress = 0.031234 +RE_067 = 2.5764918819E-03 + progress = 0.211735 +RE_068 = 2.3406141619E-03 + progress = 0.091550 +RE_069 = 2.2625178685E-03 + progress = 0.033366 +RE_070 = 2.1321116276E-03 + progress = 0.057638 +RE_071 = 1.8014549952E-03 + progress = 0.155084 +RE_072 = 1.6242736483E-03 + progress = 0.098355 +RE_073 = 1.4814410206E-03 + progress = 0.087936 +RE_074 = 1.3539216016E-03 + progress = 0.086078 +RE_075 = 1.1836056991E-03 + progress = 0.125795 +RE_076 = 1.1007231283E-03 + progress = 0.070025 +RE_077 = 9.6587028477E-04 + progress = 0.122513 +RE_078 = 9.0052663330E-04 + progress = 0.067653 +RE_079 = 7.8631124086E-04 + progress = 0.126832 +RE_080 = 6.8745106137E-04 + progress = 0.125727 +RE_081 = 6.2190164953E-04 + progress = 0.095351 +RE_082 = 5.6590887482E-04 + progress = 0.090035 +RE_083 = 4.9829952551E-04 + progress = 0.119470 +RE_084 = 4.6131591946E-04 + progress = 0.074220 +RE_085 = 4.0376230978E-04 + progress = 0.124760 +RE_086 = 3.7137155885E-04 + progress = 0.080222 +RE_087 = 3.4751491489E-04 + progress = 0.064239 +RE_088 = 3.3800399632E-04 + progress = 0.027368 +RE_089 = 3.3899028981E-04 - progress =-0.002918 +RE_090 = 3.4928056746E-04 - progress =-0.030356 +RE_091 = 3.1421315807E-04 + progress = 0.100399 +RE_092 = 3.2277428070E-04 - progress =-0.027246 +RE_093 = 2.7797476091E-04 + progress = 0.138795 +RE_094 = 2.2805901600E-04 + progress = 0.179569 +RE_095 = 1.8147097634E-04 + progress = 0.204281 +RE_096 = 1.8365160504E-04 - progress =-0.012016 +RE_097 = 1.8780167748E-04 - progress =-0.022598 +RE_098 = 1.5495652519E-04 + progress = 0.174893 +RE_099 = 1.2952839699E-04 + progress = 0.164098 +RE_100 = 1.1643943171E-04 + progress = 0.101051 +RE_101 = 1.0782995918E-04 + progress = 0.073939 +RE_102 = 8.7377930782E-05 + progress = 0.189669 +RE_103 = 8.7166171236E-05 + progress = 0.002423 +RE_104 = 7.8580970253E-05 + progress = 0.098492 +RE_105 = 7.6027717775E-05 + progress = 0.032492 +RE_106 = 6.9057079331E-05 + progress = 0.091685 +RE_107 = 5.9308743334E-05 + progress = 0.141163 +RE_108 = 5.0789394416E-05 + progress = 0.143644 +RE_109 = 4.9009516959E-05 + progress = 0.035044 +RE_110 = 4.7663733271E-05 + progress = 0.027460 +RE_111 = 4.4484784172E-05 + progress = 0.066695 +RE_112 = 3.7757979377E-05 + progress = 0.151216 +RE_113 = 3.4036712487E-05 + progress = 0.098556 +RE_114 = 2.9874596236E-05 + progress = 0.122283 +RE_115 = 2.8292791925E-05 + progress = 0.052948 +RE_116 = 2.6637269977E-05 + progress = 0.058514 +RE_117 = 2.5455479162E-05 + progress = 0.044366 +RE_118 = 1.6714995227E-05 + progress = 0.343364 +RE_119 = 1.3616726060E-05 + progress = 0.185359 +RE_120 = 1.2322315671E-05 + progress = 0.095060 +RE_121 = 1.1840980300E-05 + progress = 0.039062 +RE_122 = 1.1374230775E-05 + progress = 0.039418 +RE_123 = 1.0666256060E-05 + progress = 0.062244 +RE_124 = 1.0475456406E-05 + progress = 0.017888 +RE_125 = 1.0308668738E-05 + progress = 0.015922 +RE_126 = 1.0063368134E-05 + progress = 0.023796 +RE_127 = 1.0181232979E-05 - progress =-0.011712 +RE_128 = 1.0375436341E-05 - progress =-0.019075 +RE_129 = 1.0491642741E-05 - progress =-0.011200 +RE_130 = 9.9810157550E-06 + progress = 0.048670 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 130 +Total number of matrix-vector products: 130 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5298 +--Everything below is processor times-- +Total time: 0.5242 + Initialization time: 0.1275 + init interaction: 0.0000 + init Dmatrix: 0.0057 + FFT setup: 0.1209 + make particle: 0.0002 + Internal fields: 0.3961 + one solution: 0.3961 + matvec products: 0.3752 + incident beam: 0.0016 + init solver: 0.0036 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/46.875_18.75/CrossSec-Y b/examples/EELS-sphere/scan/46.875_18.75/CrossSec-Y new file mode 100644 index 00000000..9fd7bf87 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_18.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.059361071e-23 +Qext = 5.937059431e-28 +Cabs = 1.006866178e-23 +Qabs = 5.642858232e-28 +Cenh = 1.0593610711E-23 +Crad = 5.2494892678E-25 + +EELS and Cathodoluminescence + +Peels = 2.1189773488E-02 +Pcl = 1.0500243170E-03 diff --git a/examples/EELS-sphere/scan/46.875_18.75/log b/examples/EELS-sphere/scan/46.875_18.75/log new file mode 100644 index 00000000..1cb334e1 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_18.75/log @@ -0,0 +1,174 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/46.875_18.75 -beam electron 100 46.875 18.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (46.875,18.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.1767789205E+00 - progress =-0.176779 +RE_002 = 1.0839921442E+00 -+ progress = 0.078848 +RE_003 = 9.1016753234E-01 + progress = 0.160356 +RE_004 = 6.6092464801E-01 + progress = 0.273843 +RE_005 = 5.1358454035E-01 + progress = 0.222930 +RE_006 = 5.1001343910E-01 + progress = 0.006953 +RE_007 = 4.2950205754E-01 + progress = 0.157861 +RE_008 = 3.2941544695E-01 + progress = 0.233029 +RE_009 = 2.6127175196E-01 + progress = 0.206862 +RE_010 = 2.3611678713E-01 + progress = 0.096279 +RE_011 = 2.3797659628E-01 - progress =-0.007877 +RE_012 = 2.0328598999E-01 + progress = 0.145773 +RE_013 = 1.7283523826E-01 + progress = 0.149793 +RE_014 = 1.5975167724E-01 + progress = 0.075700 +RE_015 = 1.4792119737E-01 + progress = 0.074055 +RE_016 = 1.4871143385E-01 - progress =-0.005342 +RE_017 = 1.2427360359E-01 + progress = 0.164331 +RE_018 = 9.4716758129E-02 + progress = 0.237837 +RE_019 = 9.3667646058E-02 + progress = 0.011076 +RE_020 = 8.9670058403E-02 + progress = 0.042678 +RE_021 = 8.7716848712E-02 + progress = 0.021782 +RE_022 = 7.8091916516E-02 + progress = 0.109727 +RE_023 = 6.0064909775E-02 + progress = 0.230843 +RE_024 = 5.2647695117E-02 + progress = 0.123487 +RE_025 = 5.2100358951E-02 + progress = 0.010396 +RE_026 = 5.2983095791E-02 - progress =-0.016943 +RE_027 = 4.6789368789E-02 + progress = 0.116900 +RE_028 = 3.9077098766E-02 + progress = 0.164830 +RE_029 = 3.4623972666E-02 + progress = 0.113957 +RE_030 = 3.7923544069E-02 - progress =-0.095297 +RE_031 = 2.9371036317E-02 + progress = 0.225520 +RE_032 = 2.1736894233E-02 + progress = 0.259921 +RE_033 = 1.8413944836E-02 + progress = 0.152871 +RE_034 = 1.8577856137E-02 - progress =-0.008901 +RE_035 = 1.8591038138E-02 - progress =-0.000710 +RE_036 = 1.7123178565E-02 + progress = 0.078955 +RE_037 = 1.2989932817E-02 + progress = 0.241383 +RE_038 = 1.1797290725E-02 + progress = 0.091813 +RE_039 = 1.2104405340E-02 - progress =-0.026033 +RE_040 = 1.2707254322E-02 - progress =-0.049804 +RE_041 = 1.0061059211E-02 + progress = 0.208243 +RE_042 = 7.7208262397E-03 + progress = 0.232603 +RE_043 = 6.7259321666E-03 + progress = 0.128858 +RE_044 = 7.0039173543E-03 - progress =-0.041330 +RE_045 = 7.9233008523E-03 - progress =-0.131267 +RE_046 = 7.3818408671E-03 -+ progress = 0.068338 +RE_047 = 7.8262340593E-03 - progress =-0.060201 +RE_048 = 5.9675112611E-03 + progress = 0.237499 +RE_049 = 5.6195900052E-03 + progress = 0.058303 +RE_050 = 4.8726379180E-03 + progress = 0.132919 +RE_051 = 4.9098369782E-03 - progress =-0.007634 +RE_052 = 5.2409837997E-03 - progress =-0.067446 +RE_053 = 3.0826339079E-03 + progress = 0.411822 +RE_054 = 2.5009853029E-03 + progress = 0.188686 +RE_055 = 2.2177482569E-03 + progress = 0.113250 +RE_056 = 2.1011589968E-03 + progress = 0.052571 +RE_057 = 1.9477870098E-03 + progress = 0.072994 +RE_058 = 1.7540755352E-03 + progress = 0.099452 +RE_059 = 1.6026795106E-03 + progress = 0.086311 +RE_060 = 1.3408819180E-03 + progress = 0.163350 +RE_061 = 1.2058181505E-03 + progress = 0.100728 +RE_062 = 1.1476483532E-03 + progress = 0.048241 +RE_063 = 1.0530062458E-03 + progress = 0.082466 +RE_064 = 9.5209040095E-04 + progress = 0.095836 +RE_065 = 8.3883231084E-04 + progress = 0.118957 +RE_066 = 8.2139020636E-04 + progress = 0.020793 +RE_067 = 7.9868186579E-04 + progress = 0.027646 +RE_068 = 6.8124445136E-04 + progress = 0.147039 +RE_069 = 6.6630572415E-04 + progress = 0.021929 +RE_070 = 6.6706934782E-04 - progress =-0.001146 +RE_071 = 6.4477039060E-04 + progress = 0.033428 +RE_072 = 6.3516069959E-04 + progress = 0.014904 +RE_073 = 6.1247014728E-04 + progress = 0.035724 +RE_074 = 6.1391041846E-04 - progress =-0.002352 +RE_075 = 5.8669567481E-04 + progress = 0.044330 +RE_076 = 3.9828378321E-04 + progress = 0.321141 +RE_077 = 2.8705908518E-04 + progress = 0.279260 +RE_078 = 2.3666172793E-04 + progress = 0.175564 +RE_079 = 2.0489738300E-04 + progress = 0.134218 +RE_080 = 1.9377697362E-04 + progress = 0.054273 +RE_081 = 1.7156278520E-04 + progress = 0.114638 +RE_082 = 1.3275807302E-04 + progress = 0.226184 +RE_083 = 1.2940769163E-04 + progress = 0.025237 +RE_084 = 1.2668069852E-04 + progress = 0.021073 +RE_085 = 1.1408078141E-04 + progress = 0.099462 +RE_086 = 9.6046519605E-05 + progress = 0.158083 +RE_087 = 8.7018837014E-05 + progress = 0.093993 +RE_088 = 8.2164134935E-05 + progress = 0.055789 +RE_089 = 7.8017412977E-05 + progress = 0.050469 +RE_090 = 6.6014832962E-05 + progress = 0.153845 +RE_091 = 5.7814525198E-05 + progress = 0.124219 +RE_092 = 5.0770191011E-05 + progress = 0.121844 +RE_093 = 4.7202755660E-05 + progress = 0.070266 +RE_094 = 4.4649699666E-05 + progress = 0.054087 +RE_095 = 4.3202797903E-05 + progress = 0.032406 +RE_096 = 3.8754215502E-05 + progress = 0.102970 +RE_097 = 3.9119674132E-05 - progress =-0.009430 +RE_098 = 3.9870015630E-05 - progress =-0.019181 +RE_099 = 3.6359226876E-05 + progress = 0.088056 +RE_100 = 2.7821273745E-05 + progress = 0.234822 +RE_101 = 2.4495963921E-05 + progress = 0.119524 +RE_102 = 2.0961751451E-05 + progress = 0.144277 +RE_103 = 2.0057082715E-05 + progress = 0.043158 +RE_104 = 2.0100726390E-05 - progress =-0.002176 +RE_105 = 1.7398715272E-05 + progress = 0.134424 +RE_106 = 1.4789529436E-05 + progress = 0.149964 +RE_107 = 1.3814515262E-05 + progress = 0.065926 +RE_108 = 1.3168829855E-05 + progress = 0.046740 +RE_109 = 1.2097249550E-05 + progress = 0.081372 +RE_110 = 1.1190816830E-05 + progress = 0.074929 +RE_111 = 9.9559608947E-06 + progress = 0.110345 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 111 +Total number of matrix-vector products: 111 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4379 +--Everything below is processor times-- +Total time: 0.4340 + Initialization time: 0.1047 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.0971 + make particle: 0.0002 + Internal fields: 0.3285 + one solution: 0.3285 + matvec products: 0.3113 + incident beam: 0.0011 + init solver: 0.0022 + one iteration: 0.0035 + matvec products: 0.0034 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/46.875_28.125/CrossSec-Y b/examples/EELS-sphere/scan/46.875_28.125/CrossSec-Y new file mode 100644 index 00000000..980566cd --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_28.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.042601013e-23 +Qext = 5.843129736e-28 +Cabs = 9.911176803e-24 +Qabs = 5.554597702e-28 +Cenh = 1.0426010128E-23 +Crad = 5.1483332517E-25 + +EELS and Cathodoluminescence + +Peels = 2.0854531946E-02 +Pcl = 1.0297906769E-03 diff --git a/examples/EELS-sphere/scan/46.875_28.125/log b/examples/EELS-sphere/scan/46.875_28.125/log new file mode 100644 index 00000000..310483ac --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_28.125/log @@ -0,0 +1,175 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/46.875_28.125 -beam electron 100 46.875 28.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (46.875,28.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.1136503117E+00 - progress =-0.113650 +RE_002 = 1.0177166765E+00 -+ progress = 0.086143 +RE_003 = 9.2286036141E-01 + progress = 0.093205 +RE_004 = 6.3838427600E-01 + progress = 0.308255 +RE_005 = 5.0238922177E-01 + progress = 0.213030 +RE_006 = 4.8512911267E-01 + progress = 0.034356 +RE_007 = 3.9435637376E-01 + progress = 0.187110 +RE_008 = 3.2628936996E-01 + progress = 0.172603 +RE_009 = 2.7704031669E-01 + progress = 0.150937 +RE_010 = 2.6752578383E-01 + progress = 0.034343 +RE_011 = 2.6356583474E-01 + progress = 0.014802 +RE_012 = 2.0894901471E-01 + progress = 0.207223 +RE_013 = 1.7184179153E-01 + progress = 0.177590 +RE_014 = 1.6097830434E-01 + progress = 0.063218 +RE_015 = 1.6532278839E-01 - progress =-0.026988 +RE_016 = 1.5210592166E-01 + progress = 0.079946 +RE_017 = 1.0670528888E-01 + progress = 0.298480 +RE_018 = 9.1020118506E-02 + progress = 0.146995 +RE_019 = 9.0508654650E-02 + progress = 0.005619 +RE_020 = 9.4901124069E-02 - progress =-0.048531 +RE_021 = 7.9708224114E-02 + progress = 0.160092 +RE_022 = 6.2670458766E-02 + progress = 0.213752 +RE_023 = 5.7948720639E-02 + progress = 0.075342 +RE_024 = 5.6076696875E-02 + progress = 0.032305 +RE_025 = 5.5941680874E-02 + progress = 0.002408 +RE_026 = 4.6594293648E-02 + progress = 0.167092 +RE_027 = 4.1029886283E-02 + progress = 0.119423 +RE_028 = 4.2242608461E-02 - progress =-0.029557 +RE_029 = 4.3980340123E-02 - progress =-0.041137 +RE_030 = 3.3924050065E-02 + progress = 0.228654 +RE_031 = 2.3769902214E-02 + progress = 0.299320 +RE_032 = 2.2583117617E-02 + progress = 0.049928 +RE_033 = 2.2404288039E-02 + progress = 0.007919 +RE_034 = 2.0069260724E-02 + progress = 0.104222 +RE_035 = 1.7814227758E-02 + progress = 0.112363 +RE_036 = 1.5724077118E-02 + progress = 0.117330 +RE_037 = 1.6231864083E-02 - progress =-0.032294 +RE_038 = 1.4234875174E-02 + progress = 0.123029 +RE_039 = 1.3426788875E-02 + progress = 0.056768 +RE_040 = 1.0218882828E-02 + progress = 0.238918 +RE_041 = 9.6430164086E-03 + progress = 0.056353 +RE_042 = 9.7033511677E-03 - progress =-0.006257 +RE_043 = 8.3915299990E-03 + progress = 0.135193 +RE_044 = 8.4288701904E-03 - progress =-0.004450 +RE_045 = 7.9117963689E-03 + progress = 0.061346 +RE_046 = 8.8354976351E-03 - progress =-0.116750 +RE_047 = 8.6494218996E-03 -+ progress = 0.021060 +RE_048 = 7.4973123138E-03 + progress = 0.133201 +RE_049 = 5.0132251645E-03 + progress = 0.331330 +RE_050 = 4.9666660820E-03 + progress = 0.009287 +RE_051 = 4.3520024668E-03 + progress = 0.123758 +RE_052 = 4.6103385917E-03 - progress =-0.059360 +RE_053 = 2.9639092074E-03 + progress = 0.357117 +RE_054 = 3.1810767845E-03 - progress =-0.073271 +RE_055 = 2.6940360854E-03 + progress = 0.153106 +RE_056 = 2.6427767723E-03 + progress = 0.019027 +RE_057 = 2.3513571839E-03 + progress = 0.110270 +RE_058 = 2.0359494162E-03 + progress = 0.134139 +RE_059 = 1.7745450177E-03 + progress = 0.128394 +RE_060 = 1.6523245922E-03 + progress = 0.068874 +RE_061 = 1.4832575111E-03 + progress = 0.102321 +RE_062 = 1.3158450871E-03 + progress = 0.112868 +RE_063 = 1.0807703059E-03 + progress = 0.178649 +RE_064 = 1.0115370768E-03 + progress = 0.064059 +RE_065 = 9.5364024168E-04 + progress = 0.057236 +RE_066 = 9.2616715385E-04 + progress = 0.028809 +RE_067 = 8.8603767248E-04 + progress = 0.043329 +RE_068 = 8.3658958935E-04 + progress = 0.055808 +RE_069 = 7.8125234596E-04 + progress = 0.066146 +RE_070 = 7.1723192923E-04 + progress = 0.081946 +RE_071 = 5.5937963046E-04 + progress = 0.220085 +RE_072 = 5.1381857277E-04 + progress = 0.081449 +RE_073 = 4.1919455821E-04 + progress = 0.184158 +RE_074 = 3.8519778659E-04 + progress = 0.081100 +RE_075 = 3.8224037808E-04 + progress = 0.007678 +RE_076 = 3.1682588730E-04 + progress = 0.171134 +RE_077 = 2.7200384317E-04 + progress = 0.141472 +RE_078 = 2.7073435384E-04 + progress = 0.004667 +RE_079 = 2.5494737518E-04 + progress = 0.058312 +RE_080 = 2.2944696764E-04 + progress = 0.100022 +RE_081 = 1.8957815322E-04 + progress = 0.173760 +RE_082 = 1.5661343769E-04 + progress = 0.173885 +RE_083 = 1.4487358621E-04 + progress = 0.074961 +RE_084 = 1.2630968060E-04 + progress = 0.128139 +RE_085 = 1.0820527076E-04 + progress = 0.143334 +RE_086 = 9.9121948981E-05 + progress = 0.083945 +RE_087 = 9.6599161393E-05 + progress = 0.025451 +RE_088 = 9.1657462951E-05 + progress = 0.051157 +RE_089 = 8.6340938108E-05 + progress = 0.058004 +RE_090 = 7.6904002861E-05 + progress = 0.109299 +RE_091 = 6.7363903918E-05 + progress = 0.124052 +RE_092 = 6.1588809781E-05 + progress = 0.085730 +RE_093 = 5.6682604816E-05 + progress = 0.079661 +RE_094 = 5.4724827433E-05 + progress = 0.034539 +RE_095 = 5.4611334013E-05 + progress = 0.002074 +RE_096 = 5.4647897787E-05 - progress =-0.000670 +RE_097 = 5.4294596840E-05 + progress = 0.006465 +RE_098 = 5.4636390022E-05 - progress =-0.006295 +RE_099 = 3.8261527080E-05 + progress = 0.299706 +RE_100 = 3.0608979841E-05 + progress = 0.200006 +RE_101 = 2.9515139285E-05 + progress = 0.035736 +RE_102 = 2.2635765279E-05 + progress = 0.233080 +RE_103 = 2.0934581433E-05 + progress = 0.075155 +RE_104 = 1.9127394538E-05 + progress = 0.086325 +RE_105 = 1.8145988949E-05 + progress = 0.051309 +RE_106 = 1.8282349497E-05 - progress =-0.007515 +RE_107 = 1.6508028995E-05 + progress = 0.097051 +RE_108 = 1.6130171701E-05 + progress = 0.022889 +RE_109 = 1.4382693516E-05 + progress = 0.108336 +RE_110 = 1.1028145387E-05 + progress = 0.233235 +RE_111 = 1.0305402536E-05 + progress = 0.065536 +RE_112 = 9.2404708533E-06 + progress = 0.103337 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 112 +Total number of matrix-vector products: 112 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4683 +--Everything below is processor times-- +Total time: 0.4615 + Initialization time: 0.1342 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1267 + make particle: 0.0003 + Internal fields: 0.3265 + one solution: 0.3265 + matvec products: 0.3095 + incident beam: 0.0015 + init solver: 0.0038 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/46.875_37.5/CrossSec-Y b/examples/EELS-sphere/scan/46.875_37.5/CrossSec-Y new file mode 100644 index 00000000..f88574b7 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_37.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 9.294906435e-24 +Qext = 5.209216519e-28 +Cabs = 8.789768559e-24 +Qabs = 4.926118181e-28 +Cenh = 9.2949064346E-24 +Crad = 5.0513787569E-25 + +EELS and Cathodoluminescence + +Peels = 1.8592052070E-02 +Pcl = 1.0103974422E-03 diff --git a/examples/EELS-sphere/scan/46.875_37.5/log b/examples/EELS-sphere/scan/46.875_37.5/log new file mode 100644 index 00000000..3b3bfc33 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_37.5/log @@ -0,0 +1,175 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/46.875_37.5 -beam electron 100 46.875 37.5 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (46.875,37.5,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.9442472448E-01 + progress = 0.005575 +RE_002 = 8.8562506247E-01 + progress = 0.109410 +RE_003 = 8.5916268140E-01 + progress = 0.029880 +RE_004 = 6.1361050331E-01 + progress = 0.285804 +RE_005 = 6.2236214139E-01 - progress =-0.014263 +RE_006 = 4.2945896905E-01 + progress = 0.309953 +RE_007 = 3.5556330408E-01 + progress = 0.172067 +RE_008 = 2.9801065984E-01 + progress = 0.161863 +RE_009 = 2.9658945074E-01 + progress = 0.004769 +RE_010 = 2.5518656295E-01 + progress = 0.139597 +RE_011 = 2.2991099790E-01 + progress = 0.099047 +RE_012 = 2.2591151718E-01 + progress = 0.017396 +RE_013 = 2.3319945196E-01 - progress =-0.032260 +RE_014 = 1.6531430948E-01 + progress = 0.291103 +RE_015 = 1.5852199760E-01 + progress = 0.041087 +RE_016 = 1.4006637048E-01 + progress = 0.116423 +RE_017 = 1.4568312839E-01 - progress =-0.040101 +RE_018 = 1.2022469254E-01 + progress = 0.174752 +RE_019 = 1.1095453522E-01 + progress = 0.077107 +RE_020 = 9.2368056241E-02 + progress = 0.167514 +RE_021 = 9.0177066034E-02 + progress = 0.023720 +RE_022 = 7.8295808078E-02 + progress = 0.131755 +RE_023 = 6.9089695156E-02 + progress = 0.117581 +RE_024 = 6.2501725842E-02 + progress = 0.095354 +RE_025 = 5.8915412522E-02 + progress = 0.057379 +RE_026 = 5.5159330539E-02 + progress = 0.063754 +RE_027 = 4.3360349845E-02 + progress = 0.213907 +RE_028 = 3.6897878158E-02 + progress = 0.149041 +RE_029 = 3.8410169570E-02 - progress =-0.040986 +RE_030 = 3.7973211711E-02 -+ progress = 0.011376 +RE_031 = 2.6736775925E-02 + progress = 0.295904 +RE_032 = 2.2493982645E-02 + progress = 0.158688 +RE_033 = 2.3440206056E-02 - progress =-0.042066 +RE_034 = 2.1484504952E-02 + progress = 0.083434 +RE_035 = 2.3229394036E-02 - progress =-0.081216 +RE_036 = 2.0415743282E-02 + progress = 0.121125 +RE_037 = 2.0380254627E-02 + progress = 0.001738 +RE_038 = 1.6823047221E-02 + progress = 0.174542 +RE_039 = 1.6078076463E-02 + progress = 0.044283 +RE_040 = 1.2122217516E-02 + progress = 0.246041 +RE_041 = 1.2181337780E-02 - progress =-0.004877 +RE_042 = 1.1226826556E-02 + progress = 0.078358 +RE_043 = 9.6430668315E-03 + progress = 0.141069 +RE_044 = 7.5586172890E-03 + progress = 0.216160 +RE_045 = 7.6616767880E-03 - progress =-0.013635 +RE_046 = 7.2857301767E-03 + progress = 0.049068 +RE_047 = 6.3170847740E-03 + progress = 0.132951 +RE_048 = 5.5971601879E-03 + progress = 0.113965 +RE_049 = 4.5743584955E-03 + progress = 0.182736 +RE_050 = 4.3496871369E-03 + progress = 0.049115 +RE_051 = 3.9309578393E-03 + progress = 0.096267 +RE_052 = 3.4056622794E-03 + progress = 0.133630 +RE_053 = 2.9926794899E-03 + progress = 0.121264 +RE_054 = 2.7371587305E-03 + progress = 0.085382 +RE_055 = 2.6071804905E-03 + progress = 0.047487 +RE_056 = 2.3670612815E-03 + progress = 0.092099 +RE_057 = 2.0818841866E-03 + progress = 0.120477 +RE_058 = 1.7595658969E-03 + progress = 0.154820 +RE_059 = 1.6495530026E-03 + progress = 0.062523 +RE_060 = 1.4801808309E-03 + progress = 0.102678 +RE_061 = 1.3432018711E-03 + progress = 0.092542 +RE_062 = 1.1647002224E-03 + progress = 0.132893 +RE_063 = 1.0873003296E-03 + progress = 0.066455 +RE_064 = 1.0130444266E-03 + progress = 0.068294 +RE_065 = 8.9203205552E-04 + progress = 0.119454 +RE_066 = 8.4492287064E-04 + progress = 0.052811 +RE_067 = 7.6856200171E-04 + progress = 0.090376 +RE_068 = 6.7491735196E-04 + progress = 0.121844 +RE_069 = 6.4234370000E-04 + progress = 0.048263 +RE_070 = 5.8353622928E-04 + progress = 0.091551 +RE_071 = 5.0516768163E-04 + progress = 0.134299 +RE_072 = 4.5161280936E-04 + progress = 0.106014 +RE_073 = 4.1262667758E-04 + progress = 0.086326 +RE_074 = 3.4887604292E-04 + progress = 0.154500 +RE_075 = 3.1017561071E-04 + progress = 0.110929 +RE_076 = 3.0089950432E-04 + progress = 0.029906 +RE_077 = 2.9856215399E-04 + progress = 0.007768 +RE_078 = 2.6102718289E-04 + progress = 0.125719 +RE_079 = 2.3948876674E-04 + progress = 0.082514 +RE_080 = 2.2129658193E-04 + progress = 0.075963 +RE_081 = 2.0056309202E-04 + progress = 0.093691 +RE_082 = 1.6860006183E-04 + progress = 0.159366 +RE_083 = 1.5221108453E-04 + progress = 0.097206 +RE_084 = 1.5297783862E-04 - progress =-0.005037 +RE_085 = 1.4885306511E-04 + progress = 0.026963 +RE_086 = 1.2283155101E-04 + progress = 0.174813 +RE_087 = 1.1513020436E-04 + progress = 0.062698 +RE_088 = 1.0625066181E-04 + progress = 0.077126 +RE_089 = 9.3955300946E-05 + progress = 0.115720 +RE_090 = 8.6882503499E-05 + progress = 0.075278 +RE_091 = 8.3857859483E-05 + progress = 0.034813 +RE_092 = 7.9006346991E-05 + progress = 0.057854 +RE_093 = 6.3562568870E-05 + progress = 0.195475 +RE_094 = 6.1861951605E-05 + progress = 0.026755 +RE_095 = 5.1216601238E-05 + progress = 0.172082 +RE_096 = 4.4290971490E-05 + progress = 0.135222 +RE_097 = 4.0304915892E-05 + progress = 0.089997 +RE_098 = 3.8420942511E-05 + progress = 0.046743 +RE_099 = 3.5198217037E-05 + progress = 0.083879 +RE_100 = 3.3037122481E-05 + progress = 0.061398 +RE_101 = 2.9998035564E-05 + progress = 0.091990 +RE_102 = 2.5769951516E-05 + progress = 0.140945 +RE_103 = 2.2628789634E-05 + progress = 0.121892 +RE_104 = 2.1578002669E-05 + progress = 0.046436 +RE_105 = 2.0092856575E-05 + progress = 0.068827 +RE_106 = 1.6587635959E-05 + progress = 0.174451 +RE_107 = 1.6731846847E-05 - progress =-0.008694 +RE_108 = 1.5749537598E-05 + progress = 0.058709 +RE_109 = 1.2624529450E-05 + progress = 0.198419 +RE_110 = 1.1499576016E-05 + progress = 0.089109 +RE_111 = 1.0598413858E-05 + progress = 0.078365 +RE_112 = 9.6536849898E-06 + progress = 0.089139 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 112 +Total number of matrix-vector products: 112 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5039 +--Everything below is processor times-- +Total time: 0.4893 + Initialization time: 0.1329 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.1253 + make particle: 0.0002 + Internal fields: 0.3555 + one solution: 0.3555 + matvec products: 0.3384 + incident beam: 0.0011 + init solver: 0.0024 + one iteration: 0.0035 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/46.875_46.875/CrossSec-Y b/examples/EELS-sphere/scan/46.875_46.875/CrossSec-Y new file mode 100644 index 00000000..72fada10 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_46.875/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.020733422e-23 +Qext = 5.720575501e-28 +Cabs = 9.663310801e-24 +Qabs = 5.415684236e-28 +Cenh = 1.0207334219E-23 +Crad = 5.4402341882E-25 + +EELS and Cathodoluminescence + +Peels = 2.0417127449E-02 +Pcl = 1.0881778963E-03 diff --git a/examples/EELS-sphere/scan/46.875_46.875/log b/examples/EELS-sphere/scan/46.875_46.875/log new file mode 100644 index 00000000..3b5f4d23 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_46.875/log @@ -0,0 +1,181 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/46.875_46.875 -beam electron 100 46.875 46.875 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (46.875,46.875,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.0070169918E-01 + progress = 0.099298 +RE_002 = 7.8924684465E-01 + progress = 0.123742 +RE_003 = 8.0599800814E-01 - progress =-0.021224 +RE_004 = 8.3770889381E-01 - progress =-0.039344 +RE_005 = 7.5545970253E-01 + progress = 0.098184 +RE_006 = 6.1887751382E-01 + progress = 0.180793 +RE_007 = 6.3226527553E-01 - progress =-0.021632 +RE_008 = 4.0224089089E-01 + progress = 0.363810 +RE_009 = 3.2187607462E-01 + progress = 0.199793 +RE_010 = 3.0714825574E-01 + progress = 0.045756 +RE_011 = 2.5508962908E-01 + progress = 0.169490 +RE_012 = 2.2817383779E-01 + progress = 0.105515 +RE_013 = 2.2477246910E-01 + progress = 0.014907 +RE_014 = 1.9191226733E-01 + progress = 0.146193 +RE_015 = 1.9044887446E-01 + progress = 0.007625 +RE_016 = 1.9499406488E-01 - progress =-0.023866 +RE_017 = 1.5352924853E-01 + progress = 0.212647 +RE_018 = 1.5579876446E-01 - progress =-0.014782 +RE_019 = 1.4457258123E-01 + progress = 0.072056 +RE_020 = 1.3136551249E-01 + progress = 0.091353 +RE_021 = 1.3242048754E-01 - progress =-0.008031 +RE_022 = 1.2185860649E-01 + progress = 0.079760 +RE_023 = 1.0507460153E-01 + progress = 0.137733 +RE_024 = 9.7091800356E-02 + progress = 0.075973 +RE_025 = 8.5260087977E-02 + progress = 0.121861 +RE_026 = 8.8764682257E-02 - progress =-0.041105 +RE_027 = 9.7089666158E-02 - progress =-0.093787 +RE_028 = 6.4554680080E-02 + progress = 0.335102 +RE_029 = 6.2093212939E-02 + progress = 0.038130 +RE_030 = 5.5958860857E-02 + progress = 0.098793 +RE_031 = 4.1127873588E-02 + progress = 0.265034 +RE_032 = 4.3386162468E-02 - progress =-0.054909 +RE_033 = 3.3745336417E-02 + progress = 0.222210 +RE_034 = 2.8716046905E-02 + progress = 0.149037 +RE_035 = 2.8674070608E-02 + progress = 0.001462 +RE_036 = 1.9877289466E-02 + progress = 0.306785 +RE_037 = 2.1259405222E-02 - progress =-0.069532 +RE_038 = 2.4141695917E-02 - progress =-0.135577 +RE_039 = 1.7896206175E-02 + progress = 0.258701 +RE_040 = 1.7062266272E-02 + progress = 0.046599 +RE_041 = 1.1884217537E-02 + progress = 0.303480 +RE_042 = 1.1851480382E-02 + progress = 0.002755 +RE_043 = 1.0157710713E-02 + progress = 0.142916 +RE_044 = 8.4888772699E-03 + progress = 0.164292 +RE_045 = 8.7214475115E-03 - progress =-0.027397 +RE_046 = 7.3835440675E-03 + progress = 0.153404 +RE_047 = 7.4913449061E-03 - progress =-0.014600 +RE_048 = 7.7657475804E-03 - progress =-0.036629 +RE_049 = 8.4473604947E-03 - progress =-0.087772 +RE_050 = 8.7039893936E-03 - progress =-0.030380 +RE_051 = 7.0023869695E-03 + progress = 0.195497 +RE_052 = 7.3772179971E-03 - progress =-0.053529 +RE_053 = 7.3165460871E-03 -+ progress = 0.008224 +RE_054 = 5.2962314260E-03 + progress = 0.276130 +RE_055 = 4.6657450763E-03 + progress = 0.119044 +RE_056 = 3.6965299611E-03 + progress = 0.207730 +RE_057 = 3.2617814181E-03 + progress = 0.117610 +RE_058 = 2.7326152159E-03 + progress = 0.162232 +RE_059 = 2.4085680764E-03 + progress = 0.118585 +RE_060 = 2.2398757235E-03 + progress = 0.070038 +RE_061 = 2.0676915055E-03 + progress = 0.076872 +RE_062 = 1.9235834492E-03 + progress = 0.069695 +RE_063 = 1.6321820156E-03 + progress = 0.151489 +RE_064 = 1.3960179605E-03 + progress = 0.144692 +RE_065 = 1.3025849915E-03 + progress = 0.066928 +RE_066 = 1.1668430930E-03 + progress = 0.104210 +RE_067 = 1.0200518475E-03 + progress = 0.125802 +RE_068 = 9.6079262380E-04 + progress = 0.058094 +RE_069 = 8.5640379021E-04 + progress = 0.108649 +RE_070 = 7.7118948886E-04 + progress = 0.099502 +RE_071 = 7.1520814417E-04 + progress = 0.072591 +RE_072 = 6.3034401183E-04 + progress = 0.118657 +RE_073 = 5.7316723475E-04 + progress = 0.090707 +RE_074 = 5.3311510525E-04 + progress = 0.069879 +RE_075 = 4.7753774150E-04 + progress = 0.104250 +RE_076 = 4.4971593940E-04 + progress = 0.058261 +RE_077 = 4.1648481453E-04 + progress = 0.073894 +RE_078 = 4.1404447445E-04 + progress = 0.005859 +RE_079 = 3.5709091801E-04 + progress = 0.137554 +RE_080 = 3.3387734496E-04 + progress = 0.065007 +RE_081 = 2.9408052836E-04 + progress = 0.119196 +RE_082 = 2.7429565327E-04 + progress = 0.067277 +RE_083 = 2.5155335845E-04 + progress = 0.082912 +RE_084 = 2.4121541424E-04 + progress = 0.041096 +RE_085 = 2.2037907464E-04 + progress = 0.086381 +RE_086 = 2.0008018017E-04 + progress = 0.092109 +RE_087 = 1.8553461955E-04 + progress = 0.072699 +RE_088 = 1.7408232357E-04 + progress = 0.061726 +RE_089 = 1.5676449532E-04 + progress = 0.099481 +RE_090 = 1.4321482109E-04 + progress = 0.086433 +RE_091 = 1.3459914195E-04 + progress = 0.060159 +RE_092 = 1.2492736736E-04 + progress = 0.071856 +RE_093 = 1.1451215422E-04 + progress = 0.083370 +RE_094 = 1.0812165365E-04 + progress = 0.055806 +RE_095 = 1.0583694352E-04 + progress = 0.021131 +RE_096 = 9.5122029821E-05 + progress = 0.101240 +RE_097 = 8.7839954595E-05 + progress = 0.076555 +RE_098 = 8.4363294675E-05 + progress = 0.039579 +RE_099 = 8.2098484776E-05 + progress = 0.026846 +RE_100 = 7.9447859500E-05 + progress = 0.032286 +RE_101 = 7.7366805668E-05 + progress = 0.026194 +RE_102 = 7.0330416692E-05 + progress = 0.090948 +RE_103 = 7.0006984084E-05 + progress = 0.004599 +RE_104 = 6.6942087110E-05 + progress = 0.043780 +RE_105 = 5.5106907766E-05 + progress = 0.176797 +RE_106 = 5.1424595474E-05 + progress = 0.066821 +RE_107 = 4.9649379044E-05 + progress = 0.034521 +RE_108 = 4.8778596467E-05 + progress = 0.017539 +RE_109 = 4.2768409638E-05 + progress = 0.123214 +RE_110 = 3.4538183092E-05 + progress = 0.192437 +RE_111 = 3.0574878618E-05 + progress = 0.114751 +RE_112 = 2.1308150791E-05 + progress = 0.303083 +RE_113 = 1.8847381645E-05 + progress = 0.115485 +RE_114 = 1.4851038534E-05 + progress = 0.212037 +RE_115 = 1.2581936365E-05 + progress = 0.152791 +RE_116 = 1.1616621870E-05 + progress = 0.076722 +RE_117 = 1.0700867034E-05 + progress = 0.078831 +RE_118 = 9.0075466251E-06 + progress = 0.158241 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 118 +Total number of matrix-vector products: 118 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4545 +--Everything below is processor times-- +Total time: 0.4494 + Initialization time: 0.0935 + init interaction: 0.0000 + init Dmatrix: 0.0062 + FFT setup: 0.0865 + make particle: 0.0002 + Internal fields: 0.3551 + one solution: 0.3551 + matvec products: 0.3363 + incident beam: 0.0016 + init solver: 0.0037 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/46.875_56.25/CrossSec-Y b/examples/EELS-sphere/scan/46.875_56.25/CrossSec-Y new file mode 100644 index 00000000..edc4a4e5 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_56.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.185904093e-23 +Qext = 6.646254307e-28 +Cabs = 1.126994136e-23 +Qabs = 6.316100666e-28 +Cenh = 1.1859040932E-23 +Crad = 5.8909956759E-25 + +EELS and Cathodoluminescence + +Peels = 2.3720938781E-02 +Pcl = 1.1783410529E-03 diff --git a/examples/EELS-sphere/scan/46.875_56.25/log b/examples/EELS-sphere/scan/46.875_56.25/log new file mode 100644 index 00000000..87e9e54e --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_56.25/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/46.875_56.25 -beam electron 100 46.875 56.25 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (46.875,56.25,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.8971425507E-01 + progress = 0.010286 +RE_002 = 8.8558175848E-01 + progress = 0.105215 +RE_003 = 9.0050276244E-01 - progress =-0.016849 +RE_004 = 9.3279396456E-01 - progress =-0.035859 +RE_005 = 7.9433675765E-01 + progress = 0.148433 +RE_006 = 6.8334163245E-01 + progress = 0.139733 +RE_007 = 6.2037330124E-01 + progress = 0.092148 +RE_008 = 5.3769948278E-01 + progress = 0.133265 +RE_009 = 5.2444275761E-01 + progress = 0.024655 +RE_010 = 4.8121735669E-01 + progress = 0.082422 +RE_011 = 4.5529019324E-01 + progress = 0.053878 +RE_012 = 4.2762738714E-01 + progress = 0.060759 +RE_013 = 3.3304536147E-01 + progress = 0.221179 +RE_014 = 3.1932453455E-01 + progress = 0.041198 +RE_015 = 2.9365675429E-01 + progress = 0.080381 +RE_016 = 2.9313223591E-01 + progress = 0.001786 +RE_017 = 2.7366410287E-01 + progress = 0.066414 +RE_018 = 2.6865018278E-01 + progress = 0.018321 +RE_019 = 2.6055845522E-01 + progress = 0.030120 +RE_020 = 2.6482642926E-01 - progress =-0.016380 +RE_021 = 2.4879573233E-01 + progress = 0.060533 +RE_022 = 2.4987547865E-01 - progress =-0.004340 +RE_023 = 2.2924051076E-01 + progress = 0.082581 +RE_024 = 2.2783321775E-01 + progress = 0.006139 +RE_025 = 2.1306927939E-01 + progress = 0.064802 +RE_026 = 2.0336039474E-01 + progress = 0.045567 +RE_027 = 1.8797776095E-01 + progress = 0.075642 +RE_028 = 1.8778293356E-01 + progress = 0.001036 +RE_029 = 1.1763560951E-01 + progress = 0.373555 +RE_030 = 1.1201066987E-01 + progress = 0.047817 +RE_031 = 9.8494708926E-02 + progress = 0.120667 +RE_032 = 8.2928803576E-02 + progress = 0.158038 +RE_033 = 7.3468029425E-02 + progress = 0.114083 +RE_034 = 6.6955816797E-02 + progress = 0.088640 +RE_035 = 5.7153846586E-02 + progress = 0.146395 +RE_036 = 5.4494866793E-02 + progress = 0.046523 +RE_037 = 5.7716548424E-02 - progress =-0.059119 +RE_038 = 6.0976401108E-02 - progress =-0.056480 +RE_039 = 5.5552180301E-02 -+ progress = 0.088956 +RE_040 = 5.1250972960E-02 + progress = 0.077426 +RE_041 = 3.4015125369E-02 + progress = 0.336303 +RE_042 = 3.1612884502E-02 + progress = 0.070623 +RE_043 = 3.2269326020E-02 - progress =-0.020765 +RE_044 = 3.3478510436E-02 - progress =-0.037472 +RE_045 = 2.6777409069E-02 + progress = 0.200161 +RE_046 = 2.7243646937E-02 - progress =-0.017412 +RE_047 = 2.0849006972E-02 + progress = 0.234720 +RE_048 = 2.1578959807E-02 - progress =-0.035011 +RE_049 = 1.4387426595E-02 + progress = 0.333266 +RE_050 = 1.4890733046E-02 - progress =-0.034982 +RE_051 = 1.3207699157E-02 + progress = 0.113026 +RE_052 = 1.3323684343E-02 - progress =-0.008782 +RE_053 = 1.3505330446E-02 - progress =-0.013633 +RE_054 = 1.0425696099E-02 + progress = 0.228031 +RE_055 = 6.8906769671E-03 + progress = 0.339068 +RE_056 = 5.7811136834E-03 + progress = 0.161024 +RE_057 = 5.1541896433E-03 + progress = 0.108443 +RE_058 = 4.4618249887E-03 + progress = 0.134330 +RE_059 = 3.8438093321E-03 + progress = 0.138512 +RE_060 = 3.4784560416E-03 + progress = 0.095050 +RE_061 = 3.3441577494E-03 + progress = 0.038609 +RE_062 = 3.1983377916E-03 + progress = 0.043604 +RE_063 = 3.0095454742E-03 + progress = 0.059028 +RE_064 = 2.7938271115E-03 + progress = 0.071678 +RE_065 = 2.6720053930E-03 + progress = 0.043604 +RE_066 = 2.4169120676E-03 + progress = 0.095469 +RE_067 = 2.2367517826E-03 + progress = 0.074542 +RE_068 = 2.0895770461E-03 + progress = 0.065798 +RE_069 = 1.9800928645E-03 + progress = 0.052395 +RE_070 = 1.7489882885E-03 + progress = 0.116714 +RE_071 = 1.5184607599E-03 + progress = 0.131806 +RE_072 = 1.4458422294E-03 + progress = 0.047824 +RE_073 = 1.1987949597E-03 + progress = 0.170867 +RE_074 = 1.1939431827E-03 + progress = 0.004047 +RE_075 = 1.1286631697E-03 + progress = 0.054676 +RE_076 = 1.0763116166E-03 + progress = 0.046384 +RE_077 = 7.9659308838E-04 + progress = 0.259886 +RE_078 = 7.5511199645E-04 + progress = 0.052073 +RE_079 = 5.6846659193E-04 + progress = 0.247176 +RE_080 = 5.4536332831E-04 + progress = 0.040641 +RE_081 = 4.8290399608E-04 + progress = 0.114528 +RE_082 = 4.6152776153E-04 + progress = 0.044266 +RE_083 = 3.5196303432E-04 + progress = 0.237396 +RE_084 = 3.5529118618E-04 - progress =-0.009456 +RE_085 = 2.8497392616E-04 + progress = 0.197914 +RE_086 = 2.8414511585E-04 + progress = 0.002908 +RE_087 = 2.8366116082E-04 + progress = 0.001703 +RE_088 = 2.6920121327E-04 + progress = 0.050976 +RE_089 = 2.5394015993E-04 + progress = 0.056690 +RE_090 = 2.3944099436E-04 + progress = 0.057097 +RE_091 = 2.2240240155E-04 + progress = 0.071160 +RE_092 = 2.1277171214E-04 + progress = 0.043303 +RE_093 = 1.9981919938E-04 + progress = 0.060875 +RE_094 = 2.0153726400E-04 - progress =-0.008598 +RE_095 = 1.8780138323E-04 + progress = 0.068156 +RE_096 = 1.7845678025E-04 + progress = 0.049758 +RE_097 = 1.7095137171E-04 + progress = 0.042057 +RE_098 = 1.5094005727E-04 + progress = 0.117059 +RE_099 = 1.3624780584E-04 + progress = 0.097338 +RE_100 = 1.1643072786E-04 + progress = 0.145449 +RE_101 = 1.0364988860E-04 + progress = 0.109772 +RE_102 = 9.9045825554E-05 + progress = 0.044419 +RE_103 = 8.1448824301E-05 + progress = 0.177665 +RE_104 = 6.7755816719E-05 + progress = 0.168118 +RE_105 = 5.8295390906E-05 + progress = 0.139625 +RE_106 = 5.2446967742E-05 + progress = 0.100324 +RE_107 = 4.6831760775E-05 + progress = 0.107064 +RE_108 = 4.1598640323E-05 + progress = 0.111743 +RE_109 = 3.7483011942E-05 + progress = 0.098937 +RE_110 = 2.9531242067E-05 + progress = 0.212143 +RE_111 = 2.8272895697E-05 + progress = 0.042611 +RE_112 = 2.5421306286E-05 + progress = 0.100859 +RE_113 = 2.4262251100E-05 + progress = 0.045594 +RE_114 = 2.4297687136E-05 - progress =-0.001461 +RE_115 = 2.3912224703E-05 + progress = 0.015864 +RE_116 = 1.9989354252E-05 + progress = 0.164053 +RE_117 = 1.7264441834E-05 + progress = 0.136318 +RE_118 = 1.6311888625E-05 + progress = 0.055174 +RE_119 = 1.4693451288E-05 + progress = 0.099218 +RE_120 = 1.3630898426E-05 + progress = 0.072315 +RE_121 = 1.2493086418E-05 + progress = 0.083473 +RE_122 = 1.1949838015E-05 + progress = 0.043484 +RE_123 = 1.0481563691E-05 + progress = 0.122870 +RE_124 = 9.3820441994E-06 + progress = 0.104900 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5469 +--Everything below is processor times-- +Total time: 0.5319 + Initialization time: 0.1330 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.1254 + make particle: 0.0002 + Internal fields: 0.3983 + one solution: 0.3983 + matvec products: 0.3777 + incident beam: 0.0012 + init solver: 0.0022 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/46.875_65.625/CrossSec-Y b/examples/EELS-sphere/scan/46.875_65.625/CrossSec-Y new file mode 100644 index 00000000..eda029bc --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_65.625/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.434984849e-24 +Qext = 3.606408479e-28 +Cabs = 6.024055389e-24 +Qabs = 3.376108094e-28 +Cenh = 6.4349848492E-24 +Crad = 4.1092946030E-25 + +EELS and Cathodoluminescence + +Peels = 1.2871519926E-02 +Pcl = 8.2195791606E-04 diff --git a/examples/EELS-sphere/scan/46.875_65.625/log b/examples/EELS-sphere/scan/46.875_65.625/log new file mode 100644 index 00000000..52b271f6 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_65.625/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/46.875_65.625 -beam electron 100 46.875 65.625 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (46.875,65.625,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.2205049422E-01 + progress = 0.177950 +RE_002 = 8.2187155086E-01 + progress = 0.000218 +RE_003 = 7.2646089989E-01 + progress = 0.116089 +RE_004 = 6.9903875331E-01 + progress = 0.037748 +RE_005 = 6.4839130768E-01 + progress = 0.072453 +RE_006 = 5.6421972964E-01 + progress = 0.129816 +RE_007 = 5.2180499457E-01 + progress = 0.075174 +RE_008 = 4.7408538377E-01 + progress = 0.091451 +RE_009 = 4.4689698841E-01 + progress = 0.057349 +RE_010 = 3.8339016060E-01 + progress = 0.142106 +RE_011 = 3.3542869274E-01 + progress = 0.125098 +RE_012 = 2.9989610307E-01 + progress = 0.105932 +RE_013 = 2.8075727582E-01 + progress = 0.063818 +RE_014 = 2.5825681205E-01 + progress = 0.080142 +RE_015 = 2.4954373296E-01 + progress = 0.033738 +RE_016 = 2.3821912108E-01 + progress = 0.045381 +RE_017 = 2.3250489395E-01 + progress = 0.023987 +RE_018 = 2.3485272600E-01 - progress =-0.010098 +RE_019 = 2.3785140911E-01 - progress =-0.012768 +RE_020 = 2.3867428595E-01 - progress =-0.003460 +RE_021 = 2.3911550445E-01 - progress =-0.001849 +RE_022 = 2.4001783910E-01 - progress =-0.003774 +RE_023 = 2.4233893872E-01 - progress =-0.009671 +RE_024 = 2.3433964452E-01 -+ progress = 0.033009 +RE_025 = 2.2990103415E-01 + progress = 0.018941 +RE_026 = 1.9872587755E-01 + progress = 0.135603 +RE_027 = 1.8170702435E-01 + progress = 0.085640 +RE_028 = 1.4444104997E-01 + progress = 0.205088 +RE_029 = 1.2882154760E-01 + progress = 0.108138 +RE_030 = 1.1158277997E-01 + progress = 0.133819 +RE_031 = 9.4501841584E-02 + progress = 0.153079 +RE_032 = 7.7964664894E-02 + progress = 0.174993 +RE_033 = 7.4804482738E-02 + progress = 0.040534 +RE_034 = 6.7849964985E-02 + progress = 0.092969 +RE_035 = 5.9641547726E-02 + progress = 0.120979 +RE_036 = 6.0465200023E-02 - progress =-0.013810 +RE_037 = 5.1545370845E-02 + progress = 0.147520 +RE_038 = 4.4936131863E-02 + progress = 0.128222 +RE_039 = 4.5016455876E-02 - progress =-0.001788 +RE_040 = 4.1411947498E-02 + progress = 0.080071 +RE_041 = 3.8337980725E-02 + progress = 0.074229 +RE_042 = 2.6643610634E-02 + progress = 0.305034 +RE_043 = 2.3586143027E-02 + progress = 0.114754 +RE_044 = 2.1456593908E-02 + progress = 0.090288 +RE_045 = 1.7642791715E-02 + progress = 0.177745 +RE_046 = 1.6307555698E-02 + progress = 0.075682 +RE_047 = 1.6396500822E-02 - progress =-0.005454 +RE_048 = 1.4496660523E-02 + progress = 0.115869 +RE_049 = 1.3827621062E-02 + progress = 0.046151 +RE_050 = 1.2104975849E-02 + progress = 0.124580 +RE_051 = 9.8040431342E-03 + progress = 0.190082 +RE_052 = 8.7636768254E-03 + progress = 0.106116 +RE_053 = 8.4262544117E-03 + progress = 0.038502 +RE_054 = 8.5280554685E-03 - progress =-0.012081 +RE_055 = 8.7151817783E-03 - progress =-0.021942 +RE_056 = 8.1963080926E-03 + progress = 0.059537 +RE_057 = 7.7920131302E-03 + progress = 0.049326 +RE_058 = 7.5877272790E-03 + progress = 0.026217 +RE_059 = 6.6541194381E-03 + progress = 0.123042 +RE_060 = 5.8656976756E-03 + progress = 0.118486 +RE_061 = 5.5245225214E-03 + progress = 0.058164 +RE_062 = 5.1890970564E-03 + progress = 0.060716 +RE_063 = 4.9176608539E-03 + progress = 0.052309 +RE_064 = 4.2329169454E-03 + progress = 0.139242 +RE_065 = 3.9225056699E-03 + progress = 0.073333 +RE_066 = 3.1521649026E-03 + progress = 0.196390 +RE_067 = 3.0301331919E-03 + progress = 0.038714 +RE_068 = 2.7781249155E-03 + progress = 0.083167 +RE_069 = 2.4149116232E-03 + progress = 0.130740 +RE_070 = 2.1427259091E-03 + progress = 0.112710 +RE_071 = 1.7905627722E-03 + progress = 0.164353 +RE_072 = 1.4823968099E-03 + progress = 0.172106 +RE_073 = 1.5665786956E-03 - progress =-0.056788 +RE_074 = 1.6605241766E-03 - progress =-0.059969 +RE_075 = 1.6577271371E-03 -+ progress = 0.001684 +RE_076 = 1.4088724501E-03 + progress = 0.150118 +RE_077 = 1.4501090217E-03 - progress =-0.029269 +RE_078 = 1.0403113545E-03 + progress = 0.282598 +RE_079 = 9.9792275718E-04 + progress = 0.040746 +RE_080 = 7.8068610838E-04 + progress = 0.217689 +RE_081 = 8.1351515500E-04 - progress =-0.042052 +RE_082 = 7.1992476180E-04 + progress = 0.115044 +RE_083 = 6.5842856732E-04 + progress = 0.085420 +RE_084 = 6.3545606836E-04 + progress = 0.034890 +RE_085 = 4.6493429667E-04 + progress = 0.268345 +RE_086 = 3.8887163674E-04 + progress = 0.163599 +RE_087 = 3.6637942429E-04 + progress = 0.057840 +RE_088 = 2.3684211240E-04 + progress = 0.353561 +RE_089 = 2.1918879400E-04 + progress = 0.074536 +RE_090 = 1.8677672898E-04 + progress = 0.147873 +RE_091 = 1.8771460879E-04 - progress =-0.005021 +RE_092 = 1.5485217084E-04 + progress = 0.175066 +RE_093 = 1.4812832549E-04 + progress = 0.043421 +RE_094 = 1.3177338144E-04 + progress = 0.110411 +RE_095 = 1.2703578202E-04 + progress = 0.035953 +RE_096 = 1.0565664821E-04 + progress = 0.168292 +RE_097 = 1.0387580248E-04 + progress = 0.016855 +RE_098 = 1.0236815147E-04 + progress = 0.014514 +RE_099 = 9.0980723787E-05 + progress = 0.111240 +RE_100 = 9.2049288897E-05 - progress =-0.011745 +RE_101 = 8.7298570764E-05 + progress = 0.051611 +RE_102 = 8.4147056228E-05 + progress = 0.036100 +RE_103 = 8.1211725706E-05 + progress = 0.034883 +RE_104 = 8.0927050650E-05 + progress = 0.003505 +RE_105 = 8.1330612806E-05 - progress =-0.004987 +RE_106 = 8.2537497768E-05 - progress =-0.014839 +RE_107 = 8.2624238936E-05 - progress =-0.001051 +RE_108 = 7.6513663943E-05 + progress = 0.073956 +RE_109 = 6.3020994126E-05 + progress = 0.176343 +RE_110 = 5.7357873450E-05 + progress = 0.089861 +RE_111 = 4.2829743000E-05 + progress = 0.253289 +RE_112 = 4.0857956377E-05 + progress = 0.046038 +RE_113 = 3.2191470835E-05 + progress = 0.212113 +RE_114 = 3.2190413846E-05 + progress = 0.000033 +RE_115 = 2.4013064791E-05 + progress = 0.254031 +RE_116 = 2.4778764282E-05 - progress =-0.031887 +RE_117 = 2.1419448772E-05 + progress = 0.135572 +RE_118 = 2.0638843947E-05 + progress = 0.036444 +RE_119 = 1.6373259670E-05 + progress = 0.206677 +RE_120 = 1.5422738811E-05 + progress = 0.058053 +RE_121 = 1.2434701763E-05 + progress = 0.193742 +RE_122 = 1.1777213202E-05 + progress = 0.052875 +RE_123 = 1.0710635016E-05 + progress = 0.090563 +RE_124 = 1.0325003577E-05 + progress = 0.036005 +RE_125 = 7.6096491416E-06 + progress = 0.262988 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5272 +--Everything below is processor times-- +Total time: 0.5119 + Initialization time: 0.1239 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.1167 + make particle: 0.0002 + Internal fields: 0.3871 + one solution: 0.3871 + matvec products: 0.3667 + incident beam: 0.0016 + init solver: 0.0035 + one iteration: 0.0034 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/46.875_75.0/CrossSec-Y b/examples/EELS-sphere/scan/46.875_75.0/CrossSec-Y new file mode 100644 index 00000000..60eb7cd4 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_75.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.015303866e-24 +Qext = 1.689890137e-28 +Cabs = 2.776227795e-24 +Qabs = 1.55590288e-28 +Cenh = 3.0153038660E-24 +Crad = 2.3907607092E-25 + +EELS and Cathodoluminescence + +Peels = 6.0313341375E-03 +Pcl = 4.7820973676E-04 diff --git a/examples/EELS-sphere/scan/46.875_75.0/log b/examples/EELS-sphere/scan/46.875_75.0/log new file mode 100644 index 00000000..ce473f6f --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_75.0/log @@ -0,0 +1,191 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/46.875_75.0 -beam electron 100 46.875 75.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (46.875,75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.3157838483E-01 + progress = 0.168422 +RE_002 = 8.2974095625E-01 + progress = 0.002210 +RE_003 = 7.6665283400E-01 + progress = 0.076034 +RE_004 = 7.5016872961E-01 + progress = 0.021501 +RE_005 = 7.5140929743E-01 - progress =-0.001654 +RE_006 = 6.9778695229E-01 + progress = 0.071362 +RE_007 = 7.0443409840E-01 - progress =-0.009526 +RE_008 = 6.1296822016E-01 + progress = 0.129843 +RE_009 = 5.9654230361E-01 + progress = 0.026797 +RE_010 = 5.8635546170E-01 + progress = 0.017076 +RE_011 = 5.6691200431E-01 + progress = 0.033160 +RE_012 = 5.0266484561E-01 + progress = 0.113328 +RE_013 = 4.3046681647E-01 + progress = 0.143631 +RE_014 = 4.2417789521E-01 + progress = 0.014610 +RE_015 = 4.1357971252E-01 + progress = 0.024985 +RE_016 = 3.9504558581E-01 + progress = 0.044814 +RE_017 = 2.8347396520E-01 + progress = 0.282427 +RE_018 = 2.5364061572E-01 + progress = 0.105242 +RE_019 = 2.1151928149E-01 + progress = 0.166067 +RE_020 = 1.9265268305E-01 + progress = 0.089196 +RE_021 = 1.7796929340E-01 + progress = 0.076217 +RE_022 = 1.6712255176E-01 + progress = 0.060947 +RE_023 = 1.6672210583E-01 + progress = 0.002396 +RE_024 = 1.6164897592E-01 + progress = 0.030429 +RE_025 = 1.6239337500E-01 - progress =-0.004605 +RE_026 = 1.5435990150E-01 + progress = 0.049469 +RE_027 = 1.4730286549E-01 + progress = 0.045718 +RE_028 = 1.3664737322E-01 + progress = 0.072337 +RE_029 = 1.3333083293E-01 + progress = 0.024271 +RE_030 = 1.2881751562E-01 + progress = 0.033851 +RE_031 = 1.2438334404E-01 + progress = 0.034422 +RE_032 = 1.1976983503E-01 + progress = 0.037091 +RE_033 = 1.1880656821E-01 + progress = 0.008043 +RE_034 = 8.1519749005E-02 + progress = 0.313845 +RE_035 = 7.2278031979E-02 + progress = 0.113368 +RE_036 = 6.6033598581E-02 + progress = 0.086395 +RE_037 = 5.7502453240E-02 + progress = 0.129194 +RE_038 = 5.1722417671E-02 + progress = 0.100518 +RE_039 = 3.4850066555E-02 + progress = 0.326210 +RE_040 = 3.1346986619E-02 + progress = 0.100519 +RE_041 = 2.7424459312E-02 + progress = 0.125133 +RE_042 = 2.6038247868E-02 + progress = 0.050547 +RE_043 = 2.4308356303E-02 + progress = 0.066437 +RE_044 = 2.4367492495E-02 - progress =-0.002433 +RE_045 = 2.4482534069E-02 - progress =-0.004721 +RE_046 = 2.3990306347E-02 + progress = 0.020105 +RE_047 = 2.4159795133E-02 - progress =-0.007065 +RE_048 = 2.2829379939E-02 + progress = 0.055067 +RE_049 = 2.2175549103E-02 + progress = 0.028640 +RE_050 = 2.2222834399E-02 - progress =-0.002132 +RE_051 = 1.9340962224E-02 + progress = 0.129681 +RE_052 = 1.6585204170E-02 + progress = 0.142483 +RE_053 = 1.5722133603E-02 + progress = 0.052039 +RE_054 = 1.4646004608E-02 + progress = 0.068447 +RE_055 = 1.4071355330E-02 + progress = 0.039236 +RE_056 = 1.2643994997E-02 + progress = 0.101437 +RE_057 = 9.7128155041E-03 + progress = 0.231824 +RE_058 = 8.8800481864E-03 + progress = 0.085739 +RE_059 = 8.5356759730E-03 + progress = 0.038780 +RE_060 = 5.7755470541E-03 + progress = 0.323364 +RE_061 = 5.0182769935E-03 + progress = 0.131117 +RE_062 = 4.9228722824E-03 + progress = 0.019011 +RE_063 = 4.4736338976E-03 + progress = 0.091255 +RE_064 = 4.3506870524E-03 + progress = 0.027483 +RE_065 = 2.9618386069E-03 + progress = 0.319225 +RE_066 = 2.5692485871E-03 + progress = 0.132549 +RE_067 = 2.5168487251E-03 + progress = 0.020395 +RE_068 = 2.4385790866E-03 + progress = 0.031098 +RE_069 = 2.2773581590E-03 + progress = 0.066113 +RE_070 = 2.2472582872E-03 + progress = 0.013217 +RE_071 = 1.8285869351E-03 + progress = 0.186303 +RE_072 = 1.7744288393E-03 + progress = 0.029617 +RE_073 = 1.7214992620E-03 + progress = 0.029829 +RE_074 = 1.6149567095E-03 + progress = 0.061889 +RE_075 = 1.4540441616E-03 + progress = 0.099639 +RE_076 = 1.2654382833E-03 + progress = 0.129711 +RE_077 = 1.1642067110E-03 + progress = 0.079997 +RE_078 = 9.2260232824E-04 + progress = 0.207527 +RE_079 = 9.4068347881E-04 - progress =-0.019598 +RE_080 = 6.7969840442E-04 + progress = 0.277442 +RE_081 = 6.2098368127E-04 + progress = 0.086383 +RE_082 = 5.7514346274E-04 + progress = 0.073819 +RE_083 = 5.6729603068E-04 + progress = 0.013644 +RE_084 = 4.9263056908E-04 + progress = 0.131616 +RE_085 = 3.8085914643E-04 + progress = 0.226887 +RE_086 = 3.6967962201E-04 + progress = 0.029353 +RE_087 = 3.2594094890E-04 + progress = 0.118315 +RE_088 = 2.7122546521E-04 + progress = 0.167869 +RE_089 = 1.9693660217E-04 + progress = 0.273901 +RE_090 = 1.7354620188E-04 + progress = 0.118771 +RE_091 = 1.6243118359E-04 + progress = 0.064046 +RE_092 = 1.6145082080E-04 + progress = 0.006036 +RE_093 = 1.5567719675E-04 + progress = 0.035761 +RE_094 = 1.3666731383E-04 + progress = 0.122111 +RE_095 = 1.2646689477E-04 + progress = 0.074637 +RE_096 = 1.1164965812E-04 + progress = 0.117163 +RE_097 = 1.0408244191E-04 + progress = 0.067776 +RE_098 = 9.5998646886E-05 + progress = 0.077667 +RE_099 = 9.3412220674E-05 + progress = 0.026942 +RE_100 = 8.8952295890E-05 + progress = 0.047745 +RE_101 = 8.0490770367E-05 + progress = 0.095124 +RE_102 = 7.6611157165E-05 + progress = 0.048199 +RE_103 = 6.5658827949E-05 + progress = 0.142960 +RE_104 = 5.3933601797E-05 + progress = 0.178578 +RE_105 = 4.8204770817E-05 + progress = 0.106220 +RE_106 = 3.9119521199E-05 + progress = 0.188472 +RE_107 = 3.8835223976E-05 + progress = 0.007267 +RE_108 = 3.7089211456E-05 + progress = 0.044960 +RE_109 = 3.6077586935E-05 + progress = 0.027275 +RE_110 = 3.4946087205E-05 + progress = 0.031363 +RE_111 = 3.0377936640E-05 + progress = 0.130720 +RE_112 = 2.8293192932E-05 + progress = 0.068627 +RE_113 = 2.7406052517E-05 + progress = 0.031355 +RE_114 = 2.6712691012E-05 + progress = 0.025300 +RE_115 = 2.4162507297E-05 + progress = 0.095467 +RE_116 = 2.1287613177E-05 + progress = 0.118982 +RE_117 = 2.0096668963E-05 + progress = 0.055945 +RE_118 = 1.8228635009E-05 + progress = 0.092952 +RE_119 = 1.5481501883E-05 + progress = 0.150704 +RE_120 = 1.4422118110E-05 + progress = 0.068429 +RE_121 = 1.2563050365E-05 + progress = 0.128904 +RE_122 = 1.1964748922E-05 + progress = 0.047624 +RE_123 = 1.2014219009E-05 - progress =-0.004135 +RE_124 = 1.1979765278E-05 -+ progress = 0.002868 +RE_125 = 1.0655054645E-05 + progress = 0.110579 +RE_126 = 1.0261871475E-05 + progress = 0.036901 +RE_127 = 1.0150440626E-05 + progress = 0.010859 +RE_128 = 8.3460963386E-06 + progress = 0.177760 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 128 +Total number of matrix-vector products: 128 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5513 +--Everything below is processor times-- +Total time: 0.5392 + Initialization time: 0.1406 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1337 + make particle: 0.0001 + Internal fields: 0.3977 + one solution: 0.3977 + matvec products: 0.3769 + incident beam: 0.0016 + init solver: 0.0027 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/46.875_84.375/CrossSec-Y b/examples/EELS-sphere/scan/46.875_84.375/CrossSec-Y new file mode 100644 index 00000000..f7e1d3eb --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_84.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.566523e-24 +Qext = 8.779386375e-29 +Cabs = 1.426264285e-24 +Qabs = 7.993323576e-29 +Cenh = 1.5665230004E-24 +Crad = 1.4025871530E-25 + +EELS and Cathodoluminescence + +Peels = 3.1334233859E-03 +Pcl = 2.8055121981E-04 diff --git a/examples/EELS-sphere/scan/46.875_84.375/log b/examples/EELS-sphere/scan/46.875_84.375/log new file mode 100644 index 00000000..354ec9ba --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_84.375/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/46.875_84.375 -beam electron 100 46.875 84.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (46.875,84.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.2896872051E-01 + progress = 0.171031 +RE_002 = 8.0917810439E-01 + progress = 0.023874 +RE_003 = 7.9079048113E-01 + progress = 0.022724 +RE_004 = 7.9112169736E-01 - progress =-0.000419 +RE_005 = 8.0031182732E-01 - progress =-0.011617 +RE_006 = 7.7651176512E-01 + progress = 0.029738 +RE_007 = 7.6427791242E-01 + progress = 0.015755 +RE_008 = 6.9031242914E-01 + progress = 0.096778 +RE_009 = 6.4268923063E-01 + progress = 0.068988 +RE_010 = 6.0905337434E-01 + progress = 0.052336 +RE_011 = 6.1366718002E-01 - progress =-0.007575 +RE_012 = 4.7987456722E-01 + progress = 0.218021 +RE_013 = 4.5886740187E-01 + progress = 0.043776 +RE_014 = 4.1847019672E-01 + progress = 0.088037 +RE_015 = 3.2860458569E-01 + progress = 0.214748 +RE_016 = 2.8922183129E-01 + progress = 0.119848 +RE_017 = 2.5035661738E-01 + progress = 0.134379 +RE_018 = 2.3429917160E-01 + progress = 0.064138 +RE_019 = 2.1192126692E-01 + progress = 0.095510 +RE_020 = 1.9252919957E-01 + progress = 0.091506 +RE_021 = 1.5753430168E-01 + progress = 0.181764 +RE_022 = 1.4362325156E-01 + progress = 0.088305 +RE_023 = 1.2949582524E-01 + progress = 0.098364 +RE_024 = 1.1789928522E-01 + progress = 0.089551 +RE_025 = 1.0877910122E-01 + progress = 0.077356 +RE_026 = 1.0171890439E-01 + progress = 0.064904 +RE_027 = 9.8634844704E-02 + progress = 0.030319 +RE_028 = 9.2055058655E-02 + progress = 0.066709 +RE_029 = 9.1324693157E-02 + progress = 0.007934 +RE_030 = 9.1044353396E-02 + progress = 0.003070 +RE_031 = 9.1016660277E-02 + progress = 0.000304 +RE_032 = 8.6216394659E-02 + progress = 0.052741 +RE_033 = 8.3345459756E-02 + progress = 0.033299 +RE_034 = 5.9687935477E-02 + progress = 0.283849 +RE_035 = 5.8277386861E-02 + progress = 0.023632 +RE_036 = 5.5639353776E-02 + progress = 0.045267 +RE_037 = 5.4829779987E-02 + progress = 0.014550 +RE_038 = 5.4997916542E-02 - progress =-0.003067 +RE_039 = 5.2326490624E-02 + progress = 0.048573 +RE_040 = 4.3134282311E-02 + progress = 0.175670 +RE_041 = 4.1209243431E-02 + progress = 0.044629 +RE_042 = 3.5156369997E-02 + progress = 0.146881 +RE_043 = 3.1761412070E-02 + progress = 0.096567 +RE_044 = 2.8585534535E-02 + progress = 0.099992 +RE_045 = 2.6397262380E-02 + progress = 0.076552 +RE_046 = 2.0421023663E-02 + progress = 0.226396 +RE_047 = 1.8548820718E-02 + progress = 0.091680 +RE_048 = 1.5985408658E-02 + progress = 0.138198 +RE_049 = 1.4389459774E-02 + progress = 0.099838 +RE_050 = 1.3500380365E-02 + progress = 0.061787 +RE_051 = 1.2704401877E-02 + progress = 0.058960 +RE_052 = 1.2100394286E-02 + progress = 0.047543 +RE_053 = 1.1474906622E-02 + progress = 0.051692 +RE_054 = 1.1354225206E-02 + progress = 0.010517 +RE_055 = 1.1175048959E-02 + progress = 0.015781 +RE_056 = 1.0745694723E-02 + progress = 0.038421 +RE_057 = 8.9721379340E-03 + progress = 0.165048 +RE_058 = 6.7341436809E-03 + progress = 0.249438 +RE_059 = 5.7959896940E-03 + progress = 0.139313 +RE_060 = 4.8272280663E-03 + progress = 0.167143 +RE_061 = 4.7567246718E-03 + progress = 0.014605 +RE_062 = 4.4911059464E-03 + progress = 0.055841 +RE_063 = 4.1366857422E-03 + progress = 0.078916 +RE_064 = 3.9404870363E-03 + progress = 0.047429 +RE_065 = 3.8835304959E-03 + progress = 0.014454 +RE_066 = 3.7838799908E-03 + progress = 0.025660 +RE_067 = 3.2730139352E-03 + progress = 0.135011 +RE_068 = 3.1200366003E-03 + progress = 0.046739 +RE_069 = 3.1032153013E-03 + progress = 0.005391 +RE_070 = 2.5654756178E-03 + progress = 0.173285 +RE_071 = 2.2211324879E-03 + progress = 0.134222 +RE_072 = 1.9185705543E-03 + progress = 0.136220 +RE_073 = 1.8334999128E-03 + progress = 0.044341 +RE_074 = 1.5073844875E-03 + progress = 0.177865 +RE_075 = 1.1623277386E-03 + progress = 0.228911 +RE_076 = 9.8680877290E-04 + progress = 0.151006 +RE_077 = 1.0454913214E-03 - progress =-0.059467 +RE_078 = 8.8961989379E-04 + progress = 0.149089 +RE_079 = 9.0706973279E-04 - progress =-0.019615 +RE_080 = 7.7521391434E-04 + progress = 0.145365 +RE_081 = 7.6528164759E-04 + progress = 0.012812 +RE_082 = 6.9903352536E-04 + progress = 0.086567 +RE_083 = 6.7306385161E-04 + progress = 0.037151 +RE_084 = 6.2223722363E-04 + progress = 0.075515 +RE_085 = 5.5261101055E-04 + progress = 0.111897 +RE_086 = 4.8018777533E-04 + progress = 0.131056 +RE_087 = 3.9556972529E-04 + progress = 0.176219 +RE_088 = 3.2638530663E-04 + progress = 0.174898 +RE_089 = 2.7853305534E-04 + progress = 0.146613 +RE_090 = 2.7076876804E-04 + progress = 0.027876 +RE_091 = 2.5228726307E-04 + progress = 0.068256 +RE_092 = 1.7891127867E-04 + progress = 0.290843 +RE_093 = 1.5808596018E-04 + progress = 0.116400 +RE_094 = 1.4378028286E-04 + progress = 0.090493 +RE_095 = 1.2651858738E-04 + progress = 0.120056 +RE_096 = 1.2686706859E-04 - progress =-0.002754 +RE_097 = 1.1202295905E-04 + progress = 0.117005 +RE_098 = 9.2783873916E-05 + progress = 0.171742 +RE_099 = 7.6450484581E-05 + progress = 0.176037 +RE_100 = 7.3403370891E-05 + progress = 0.039857 +RE_101 = 7.3434804480E-05 - progress =-0.000428 +RE_102 = 5.7778383959E-05 + progress = 0.213202 +RE_103 = 5.1063765871E-05 + progress = 0.116213 +RE_104 = 4.7982451287E-05 + progress = 0.060342 +RE_105 = 4.6114416302E-05 + progress = 0.038932 +RE_106 = 3.6846563248E-05 + progress = 0.200975 +RE_107 = 3.6538624524E-05 + progress = 0.008357 +RE_108 = 3.3356793038E-05 + progress = 0.087081 +RE_109 = 3.1112200058E-05 + progress = 0.067290 +RE_110 = 2.9046864812E-05 + progress = 0.066383 +RE_111 = 2.6714113121E-05 + progress = 0.080310 +RE_112 = 2.5833563792E-05 + progress = 0.032962 +RE_113 = 2.4705701928E-05 + progress = 0.043659 +RE_114 = 2.4617274262E-05 + progress = 0.003579 +RE_115 = 1.9212145477E-05 + progress = 0.219567 +RE_116 = 1.5120856232E-05 + progress = 0.212953 +RE_117 = 1.4077967430E-05 + progress = 0.068970 +RE_118 = 1.2473017905E-05 + progress = 0.114004 +RE_119 = 1.1487653941E-05 + progress = 0.079000 +RE_120 = 1.0428077224E-05 + progress = 0.092236 +RE_121 = 1.0379636857E-05 + progress = 0.004645 +RE_122 = 1.0369282342E-05 + progress = 0.000998 +RE_123 = 9.5037669498E-06 + progress = 0.083469 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4978 +--Everything below is processor times-- +Total time: 0.4948 + Initialization time: 0.1113 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.1040 + make particle: 0.0002 + Internal fields: 0.3827 + one solution: 0.3827 + matvec products: 0.3630 + incident beam: 0.0016 + init solver: 0.0037 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/46.875_9.375/CrossSec-Y b/examples/EELS-sphere/scan/46.875_9.375/CrossSec-Y new file mode 100644 index 00000000..27e759da --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_9.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 8.78497371e-24 +Qext = 4.923430966e-28 +Cabs = 8.254870584e-24 +Qabs = 4.626341159e-28 +Cenh = 8.7849737099E-24 +Crad = 5.3010312554E-25 + +EELS and Cathodoluminescence + +Peels = 1.7572063775E-02 +Pcl = 1.0603339562E-03 diff --git a/examples/EELS-sphere/scan/46.875_9.375/log b/examples/EELS-sphere/scan/46.875_9.375/log new file mode 100644 index 00000000..e0029cca --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_9.375/log @@ -0,0 +1,178 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/46.875_9.375 -beam electron 100 46.875 9.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (46.875,9.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.1002427436E+00 - progress =-0.100243 +RE_002 = 1.1795444904E+00 - progress =-0.072077 +RE_003 = 8.6794076942E-01 + progress = 0.264173 +RE_004 = 6.6106527257E-01 + progress = 0.238352 +RE_005 = 4.5900826801E-01 + progress = 0.305654 +RE_006 = 4.3794704084E-01 + progress = 0.045884 +RE_007 = 4.0509096357E-01 + progress = 0.075023 +RE_008 = 2.6957324598E-01 + progress = 0.334537 +RE_009 = 2.1662304683E-01 + progress = 0.196422 +RE_010 = 1.8630304277E-01 + progress = 0.139967 +RE_011 = 1.7252220238E-01 + progress = 0.073970 +RE_012 = 1.6929620285E-01 + progress = 0.018699 +RE_013 = 1.5052626757E-01 + progress = 0.110870 +RE_014 = 1.3245732735E-01 + progress = 0.120038 +RE_015 = 1.3394875447E-01 - progress =-0.011260 +RE_016 = 1.2231074621E-01 + progress = 0.086884 +RE_017 = 1.1169616398E-01 + progress = 0.086784 +RE_018 = 1.0372604903E-01 + progress = 0.071355 +RE_019 = 1.0042419811E-01 + progress = 0.031832 +RE_020 = 9.1020299681E-02 + progress = 0.093642 +RE_021 = 7.3562026756E-02 + progress = 0.191806 +RE_022 = 6.6259109770E-02 + progress = 0.099276 +RE_023 = 5.5806204687E-02 + progress = 0.157758 +RE_024 = 5.2711599359E-02 + progress = 0.055453 +RE_025 = 5.1753480399E-02 + progress = 0.018177 +RE_026 = 5.0561786634E-02 + progress = 0.023026 +RE_027 = 5.0249624804E-02 + progress = 0.006174 +RE_028 = 4.3318535745E-02 + progress = 0.137933 +RE_029 = 3.5860056078E-02 + progress = 0.172178 +RE_030 = 3.5454645106E-02 + progress = 0.011305 +RE_031 = 3.3662227082E-02 + progress = 0.050555 +RE_032 = 2.8985867403E-02 + progress = 0.138920 +RE_033 = 2.3141594663E-02 + progress = 0.201625 +RE_034 = 2.0308666007E-02 + progress = 0.122417 +RE_035 = 1.9699234867E-02 + progress = 0.030008 +RE_036 = 1.9636910463E-02 + progress = 0.003164 +RE_037 = 1.9567893444E-02 + progress = 0.003515 +RE_038 = 1.7532883778E-02 + progress = 0.103997 +RE_039 = 1.4120839194E-02 + progress = 0.194608 +RE_040 = 1.3529424637E-02 + progress = 0.041882 +RE_041 = 1.3135590903E-02 + progress = 0.029109 +RE_042 = 1.3141275676E-02 - progress =-0.000433 +RE_043 = 1.2549030402E-02 + progress = 0.045068 +RE_044 = 1.1762955835E-02 + progress = 0.062640 +RE_045 = 1.0295392117E-02 + progress = 0.124761 +RE_046 = 1.0220647146E-02 + progress = 0.007260 +RE_047 = 1.0311239352E-02 - progress =-0.008864 +RE_048 = 7.9874090375E-03 + progress = 0.225369 +RE_049 = 6.5436703037E-03 + progress = 0.180752 +RE_050 = 5.8409900742E-03 + progress = 0.107383 +RE_051 = 4.8212494090E-03 + progress = 0.174584 +RE_052 = 4.4628866709E-03 + progress = 0.074330 +RE_053 = 3.7338909793E-03 + progress = 0.163346 +RE_054 = 3.6267830415E-03 + progress = 0.028685 +RE_055 = 3.3448498994E-03 + progress = 0.077736 +RE_056 = 2.3859793612E-03 + progress = 0.286671 +RE_057 = 2.2297492536E-03 + progress = 0.065478 +RE_058 = 1.8715124227E-03 + progress = 0.160662 +RE_059 = 1.7333203048E-03 + progress = 0.073840 +RE_060 = 1.5711795131E-03 + progress = 0.093543 +RE_061 = 1.2871913356E-03 + progress = 0.180748 +RE_062 = 1.1449364737E-03 + progress = 0.110516 +RE_063 = 1.0989482433E-03 + progress = 0.040167 +RE_064 = 1.1234624191E-03 - progress =-0.022307 +RE_065 = 9.4111913028E-04 + progress = 0.162305 +RE_066 = 7.8715206431E-04 + progress = 0.163600 +RE_067 = 7.1424908612E-04 + progress = 0.092616 +RE_068 = 6.7882002953E-04 + progress = 0.049603 +RE_069 = 6.1899560670E-04 + progress = 0.088130 +RE_070 = 5.6774903732E-04 + progress = 0.082790 +RE_071 = 5.4126607466E-04 + progress = 0.046646 +RE_072 = 5.3179296616E-04 + progress = 0.017502 +RE_073 = 4.6550560837E-04 + progress = 0.124649 +RE_074 = 4.2750328291E-04 + progress = 0.081637 +RE_075 = 4.0870877096E-04 + progress = 0.043963 +RE_076 = 3.8890898594E-04 + progress = 0.048445 +RE_077 = 3.2167747463E-04 + progress = 0.172872 +RE_078 = 2.6547347920E-04 + progress = 0.174722 +RE_079 = 2.1978048931E-04 + progress = 0.172119 +RE_080 = 1.8890847078E-04 + progress = 0.140468 +RE_081 = 1.6578293550E-04 + progress = 0.122417 +RE_082 = 1.4848001812E-04 + progress = 0.104371 +RE_083 = 1.4108201336E-04 + progress = 0.049825 +RE_084 = 1.2479084009E-04 + progress = 0.115473 +RE_085 = 1.1182856983E-04 + progress = 0.103872 +RE_086 = 9.8764849652E-05 + progress = 0.116819 +RE_087 = 9.1402181649E-05 + progress = 0.074547 +RE_088 = 8.5115746222E-05 + progress = 0.068778 +RE_089 = 8.2599460697E-05 + progress = 0.029563 +RE_090 = 7.6579003441E-05 + progress = 0.072887 +RE_091 = 7.4203924398E-05 + progress = 0.031015 +RE_092 = 7.4376620228E-05 - progress =-0.002327 +RE_093 = 7.2734775167E-05 + progress = 0.022075 +RE_094 = 7.1968376440E-05 + progress = 0.010537 +RE_095 = 7.1228560195E-05 + progress = 0.010280 +RE_096 = 7.0492965560E-05 + progress = 0.010327 +RE_097 = 7.0538745802E-05 - progress =-0.000649 +RE_098 = 7.0538528050E-05 -+ progress = 0.000003 +RE_099 = 7.0546871787E-05 - progress =-0.000118 +RE_100 = 7.0701499120E-05 - progress =-0.002192 +RE_101 = 7.0610133668E-05 -+ progress = 0.001292 +RE_102 = 7.0482060122E-05 + progress = 0.001814 +RE_103 = 6.3660921999E-05 + progress = 0.096778 +RE_104 = 5.0453282943E-05 + progress = 0.207469 +RE_105 = 3.7734263744E-05 + progress = 0.252095 +RE_106 = 3.5348687783E-05 + progress = 0.063220 +RE_107 = 3.1072599064E-05 + progress = 0.120969 +RE_108 = 2.8190805870E-05 + progress = 0.092744 +RE_109 = 1.6205922038E-05 + progress = 0.425134 +RE_110 = 1.5290337938E-05 + progress = 0.056497 +RE_111 = 1.3306173390E-05 + progress = 0.129766 +RE_112 = 1.3233817994E-05 + progress = 0.005438 +RE_113 = 1.2387291478E-05 + progress = 0.063967 +RE_114 = 1.2119405203E-05 + progress = 0.021626 +RE_115 = 7.8540248669E-06 + progress = 0.351946 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 115 +Total number of matrix-vector products: 115 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4725 +--Everything below is processor times-- +Total time: 0.4670 + Initialization time: 0.1113 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.1038 + make particle: 0.0002 + Internal fields: 0.3549 + one solution: 0.3549 + matvec products: 0.3367 + incident beam: 0.0015 + init solver: 0.0027 + one iteration: 0.0022 + matvec products: 0.0021 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/46.875_93.75/CrossSec-Y b/examples/EELS-sphere/scan/46.875_93.75/CrossSec-Y new file mode 100644 index 00000000..91df544f --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_93.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 8.449270402e-25 +Qext = 4.735290157e-29 +Cabs = 7.628422658e-25 +Qabs = 4.275256088e-29 +Cenh = 8.4492704016E-25 +Crad = 8.2084774338E-26 + +EELS and Cathodoluminescence + +Peels = 1.6900576285E-03 +Pcl = 1.6418932341E-04 diff --git a/examples/EELS-sphere/scan/46.875_93.75/log b/examples/EELS-sphere/scan/46.875_93.75/log new file mode 100644 index 00000000..bc573d40 --- /dev/null +++ b/examples/EELS-sphere/scan/46.875_93.75/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/46.875_93.75 -beam electron 100 46.875 93.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (46.875,93.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0844286818E-01 + progress = 0.191557 +RE_002 = 7.4415747516E-01 + progress = 0.079518 +RE_003 = 7.8384952882E-01 - progress =-0.053338 +RE_004 = 7.3690317151E-01 + progress = 0.059892 +RE_005 = 7.2186567909E-01 + progress = 0.020406 +RE_006 = 7.2871658182E-01 - progress =-0.009491 +RE_007 = 7.3851990845E-01 - progress =-0.013453 +RE_008 = 7.5663915370E-01 - progress =-0.024535 +RE_009 = 7.8005945975E-01 - progress =-0.030953 +RE_010 = 5.6002277600E-01 + progress = 0.282077 +RE_011 = 5.5195803232E-01 + progress = 0.014401 +RE_012 = 4.6222419308E-01 + progress = 0.162574 +RE_013 = 3.9655701308E-01 + progress = 0.142068 +RE_014 = 3.4668184202E-01 + progress = 0.125770 +RE_015 = 3.2354275852E-01 + progress = 0.066744 +RE_016 = 3.0453265839E-01 + progress = 0.058756 +RE_017 = 2.9203813070E-01 + progress = 0.041029 +RE_018 = 2.7458176792E-01 + progress = 0.059774 +RE_019 = 2.2484233333E-01 + progress = 0.181146 +RE_020 = 2.0345958068E-01 + progress = 0.095101 +RE_021 = 1.8272909029E-01 + progress = 0.101890 +RE_022 = 1.8550332935E-01 - progress =-0.015182 +RE_023 = 1.7851287779E-01 + progress = 0.037684 +RE_024 = 1.7912194797E-01 - progress =-0.003412 +RE_025 = 1.7247531539E-01 + progress = 0.037107 +RE_026 = 1.5540393480E-01 + progress = 0.098979 +RE_027 = 1.4597753686E-01 + progress = 0.060657 +RE_028 = 1.1625238925E-01 + progress = 0.203628 +RE_029 = 1.0508711512E-01 + progress = 0.096043 +RE_030 = 9.5091026071E-02 + progress = 0.095122 +RE_031 = 7.6136461866E-02 + progress = 0.199331 +RE_032 = 6.6671489548E-02 + progress = 0.124316 +RE_033 = 5.7636513898E-02 + progress = 0.135515 +RE_034 = 5.8562048785E-02 - progress =-0.016058 +RE_035 = 5.3594217469E-02 + progress = 0.084830 +RE_036 = 5.4377250761E-02 - progress =-0.014610 +RE_037 = 4.8456041543E-02 + progress = 0.108891 +RE_038 = 4.7177776514E-02 + progress = 0.026380 +RE_039 = 3.8939667886E-02 + progress = 0.174618 +RE_040 = 3.1359625028E-02 + progress = 0.194661 +RE_041 = 3.0367449423E-02 + progress = 0.031639 +RE_042 = 2.8221698162E-02 + progress = 0.070660 +RE_043 = 2.6104006945E-02 + progress = 0.075038 +RE_044 = 2.3402726999E-02 + progress = 0.103481 +RE_045 = 2.1797316746E-02 + progress = 0.068599 +RE_046 = 1.8858842688E-02 + progress = 0.134809 +RE_047 = 1.8244757683E-02 + progress = 0.032562 +RE_048 = 1.7421279553E-02 + progress = 0.045135 +RE_049 = 1.6153464564E-02 + progress = 0.072774 +RE_050 = 1.5593940249E-02 + progress = 0.034638 +RE_051 = 1.4531067165E-02 + progress = 0.068159 +RE_052 = 1.4316882493E-02 + progress = 0.014740 +RE_053 = 1.3640878374E-02 + progress = 0.047217 +RE_054 = 1.3725729714E-02 - progress =-0.006220 +RE_055 = 1.2515192522E-02 + progress = 0.088195 +RE_056 = 1.1768589192E-02 + progress = 0.059656 +RE_057 = 1.1670401175E-02 + progress = 0.008343 +RE_058 = 1.1279734922E-02 + progress = 0.033475 +RE_059 = 9.6652279441E-03 + progress = 0.143133 +RE_060 = 6.4305733636E-03 + progress = 0.334669 +RE_061 = 6.4466691271E-03 - progress =-0.002503 +RE_062 = 4.2532045963E-03 + progress = 0.340248 +RE_063 = 3.7027592502E-03 + progress = 0.129419 +RE_064 = 3.6416544761E-03 + progress = 0.016502 +RE_065 = 3.5897668280E-03 + progress = 0.014248 +RE_066 = 3.2673081435E-03 + progress = 0.089827 +RE_067 = 2.8476486190E-03 + progress = 0.128442 +RE_068 = 2.4975992517E-03 + progress = 0.122926 +RE_069 = 2.4917149626E-03 + progress = 0.002356 +RE_070 = 2.0520357029E-03 + progress = 0.176456 +RE_071 = 1.9419935476E-03 + progress = 0.053626 +RE_072 = 1.5228290968E-03 + progress = 0.215842 +RE_073 = 1.4575707060E-03 + progress = 0.042853 +RE_074 = 1.2768457400E-03 + progress = 0.123991 +RE_075 = 1.0612619315E-03 + progress = 0.168841 +RE_076 = 9.6442819870E-04 + progress = 0.091244 +RE_077 = 8.9824114846E-04 + progress = 0.068628 +RE_078 = 8.2064616262E-04 + progress = 0.086385 +RE_079 = 7.5845449440E-04 + progress = 0.075784 +RE_080 = 7.1198844396E-04 + progress = 0.061264 +RE_081 = 7.2449627229E-04 - progress =-0.017567 +RE_082 = 6.1180636903E-04 + progress = 0.155542 +RE_083 = 5.6604161574E-04 + progress = 0.074803 +RE_084 = 5.0952842583E-04 + progress = 0.099839 +RE_085 = 5.0704701590E-04 + progress = 0.004870 +RE_086 = 4.8924227615E-04 + progress = 0.035115 +RE_087 = 4.9416683605E-04 - progress =-0.010066 +RE_088 = 4.7331638702E-04 + progress = 0.042193 +RE_089 = 3.8194339747E-04 + progress = 0.193048 +RE_090 = 2.9158571452E-04 + progress = 0.236573 +RE_091 = 2.6866239095E-04 + progress = 0.078616 +RE_092 = 2.2865835676E-04 + progress = 0.148901 +RE_093 = 1.8535974736E-04 + progress = 0.189359 +RE_094 = 1.5635962648E-04 + progress = 0.156453 +RE_095 = 1.0863624058E-04 + progress = 0.305216 +RE_096 = 9.8595325307E-05 + progress = 0.092427 +RE_097 = 9.9275425094E-05 - progress =-0.006898 +RE_098 = 8.9367320579E-05 + progress = 0.099804 +RE_099 = 6.9923750314E-05 + progress = 0.217569 +RE_100 = 6.9881776021E-05 + progress = 0.000600 +RE_101 = 6.1234008874E-05 + progress = 0.123749 +RE_102 = 6.1945134922E-05 - progress =-0.011613 +RE_103 = 5.7067002930E-05 + progress = 0.078749 +RE_104 = 5.2494902479E-05 + progress = 0.080118 +RE_105 = 4.9719278185E-05 + progress = 0.052874 +RE_106 = 4.4414662632E-05 + progress = 0.106691 +RE_107 = 4.3599624447E-05 + progress = 0.018351 +RE_108 = 4.1512432756E-05 + progress = 0.047872 +RE_109 = 4.0119154735E-05 + progress = 0.033563 +RE_110 = 3.8315235031E-05 + progress = 0.044964 +RE_111 = 3.4359761737E-05 + progress = 0.103235 +RE_112 = 3.4152968249E-05 + progress = 0.006018 +RE_113 = 3.4328210256E-05 - progress =-0.005131 +RE_114 = 2.9936399953E-05 + progress = 0.127936 +RE_115 = 2.7503769429E-05 + progress = 0.081260 +RE_116 = 2.6341527838E-05 + progress = 0.042258 +RE_117 = 2.4918950321E-05 + progress = 0.054005 +RE_118 = 1.7570628137E-05 + progress = 0.294889 +RE_119 = 1.5469706260E-05 + progress = 0.119570 +RE_120 = 1.4838220320E-05 + progress = 0.040821 +RE_121 = 1.4638301915E-05 + progress = 0.013473 +RE_122 = 1.2310285488E-05 + progress = 0.159036 +RE_123 = 1.1216251670E-05 + progress = 0.088872 +RE_124 = 1.0119590195E-05 + progress = 0.097774 +RE_125 = 9.0695378297E-06 + progress = 0.103764 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4947 +--Everything below is processor times-- +Total time: 0.4881 + Initialization time: 0.1163 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1090 + make particle: 0.0002 + Internal fields: 0.3711 + one solution: 0.3711 + matvec products: 0.3515 + incident beam: 0.0017 + init solver: 0.0023 + one iteration: 0.0031 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/56.25_0.0/CrossSec-Y b/examples/EELS-sphere/scan/56.25_0.0/CrossSec-Y new file mode 100644 index 00000000..a99709a8 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_0.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.084023617e-23 +Qext = 6.07527765e-28 +Cabs = 1.015298775e-23 +Qabs = 5.690117685e-28 +Cenh = 1.0840236169E-23 +Crad = 6.8724842283E-25 + +EELS and Cathodoluminescence + +Peels = 2.1683083819E-02 +Pcl = 1.3746624081E-03 diff --git a/examples/EELS-sphere/scan/56.25_0.0/log b/examples/EELS-sphere/scan/56.25_0.0/log new file mode 100644 index 00000000..015e453b --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_0.0/log @@ -0,0 +1,177 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/56.25_0.0 -beam electron 100 56.25 0.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (56.25,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0960969567E+00 - progress =-0.096097 +RE_002 = 9.9399244365E-01 + progress = 0.093153 +RE_003 = 8.8323165944E-01 + progress = 0.111430 +RE_004 = 7.0512142659E-01 + progress = 0.201657 +RE_005 = 5.4096741674E-01 + progress = 0.232802 +RE_006 = 4.4648746554E-01 + progress = 0.174650 +RE_007 = 3.5439243820E-01 + progress = 0.206266 +RE_008 = 2.8275932359E-01 + progress = 0.202129 +RE_009 = 2.5140230219E-01 + progress = 0.110897 +RE_010 = 2.4335245986E-01 + progress = 0.032020 +RE_011 = 2.2117627840E-01 + progress = 0.091128 +RE_012 = 1.8781703784E-01 + progress = 0.150826 +RE_013 = 1.7244906110E-01 + progress = 0.081824 +RE_014 = 1.5206338139E-01 + progress = 0.118213 +RE_015 = 1.3883551408E-01 + progress = 0.086989 +RE_016 = 1.3316147967E-01 + progress = 0.040869 +RE_017 = 1.2707091014E-01 + progress = 0.045738 +RE_018 = 1.1902902377E-01 + progress = 0.063287 +RE_019 = 1.0841587681E-01 + progress = 0.089164 +RE_020 = 1.0157369159E-01 + progress = 0.063111 +RE_021 = 9.5686514774E-02 + progress = 0.057960 +RE_022 = 9.2943761249E-02 + progress = 0.028664 +RE_023 = 7.2829187917E-02 + progress = 0.216417 +RE_024 = 6.7030763344E-02 + progress = 0.079617 +RE_025 = 6.0816625913E-02 + progress = 0.092706 +RE_026 = 5.7480527617E-02 + progress = 0.054855 +RE_027 = 4.5377636126E-02 + progress = 0.210556 +RE_028 = 3.7093943429E-02 + progress = 0.182550 +RE_029 = 3.5987009859E-02 + progress = 0.029841 +RE_030 = 3.2372361266E-02 + progress = 0.100443 +RE_031 = 2.9548472690E-02 + progress = 0.087231 +RE_032 = 2.9368551349E-02 + progress = 0.006089 +RE_033 = 2.6749675099E-02 + progress = 0.089173 +RE_034 = 2.3904493492E-02 + progress = 0.106363 +RE_035 = 2.0446882433E-02 + progress = 0.144643 +RE_036 = 2.0181289084E-02 + progress = 0.012989 +RE_037 = 1.9258627871E-02 + progress = 0.045719 +RE_038 = 1.8477475448E-02 + progress = 0.040561 +RE_039 = 1.6129144003E-02 + progress = 0.127092 +RE_040 = 1.4894581629E-02 + progress = 0.076542 +RE_041 = 1.4821059196E-02 + progress = 0.004936 +RE_042 = 1.4723407439E-02 + progress = 0.006589 +RE_043 = 1.1748411776E-02 + progress = 0.202059 +RE_044 = 1.0758250457E-02 + progress = 0.084280 +RE_045 = 9.4699266691E-03 + progress = 0.119752 +RE_046 = 8.5911489880E-03 + progress = 0.092797 +RE_047 = 7.3187779080E-03 + progress = 0.148103 +RE_048 = 6.4022104828E-03 + progress = 0.125235 +RE_049 = 5.6635261086E-03 + progress = 0.115380 +RE_050 = 4.7929599362E-03 + progress = 0.153715 +RE_051 = 5.1342428084E-03 - progress =-0.071205 +RE_052 = 4.5583067553E-03 + progress = 0.112175 +RE_053 = 3.9135069314E-03 + progress = 0.141456 +RE_054 = 3.1004993055E-03 + progress = 0.207744 +RE_055 = 2.8606764015E-03 + progress = 0.077350 +RE_056 = 2.6924340134E-03 + progress = 0.058812 +RE_057 = 2.5864625318E-03 + progress = 0.039359 +RE_058 = 2.2760846417E-03 + progress = 0.120001 +RE_059 = 2.0734585207E-03 + progress = 0.089024 +RE_060 = 1.9516687421E-03 + progress = 0.058738 +RE_061 = 1.8607974884E-03 + progress = 0.046561 +RE_062 = 1.7449835035E-03 + progress = 0.062239 +RE_063 = 1.6427344251E-03 + progress = 0.058596 +RE_064 = 1.5189732811E-03 + progress = 0.075338 +RE_065 = 1.4883697481E-03 + progress = 0.020148 +RE_066 = 1.4035001159E-03 + progress = 0.057022 +RE_067 = 1.3287054510E-03 + progress = 0.053292 +RE_068 = 9.5071873703E-04 + progress = 0.284477 +RE_069 = 7.9458213423E-04 + progress = 0.164230 +RE_070 = 6.7403006656E-04 + progress = 0.151718 +RE_071 = 5.8802074470E-04 + progress = 0.127605 +RE_072 = 5.0860639492E-04 + progress = 0.135054 +RE_073 = 4.8883940430E-04 + progress = 0.038865 +RE_074 = 4.4683655561E-04 + progress = 0.085924 +RE_075 = 3.9911185348E-04 + progress = 0.106806 +RE_076 = 3.6605588513E-04 + progress = 0.082824 +RE_077 = 3.4785247066E-04 + progress = 0.049729 +RE_078 = 3.3572426476E-04 + progress = 0.034866 +RE_079 = 3.1884827061E-04 + progress = 0.050267 +RE_080 = 3.1881310174E-04 + progress = 0.000110 +RE_081 = 2.9537173871E-04 + progress = 0.073527 +RE_082 = 2.6619728909E-04 + progress = 0.098772 +RE_083 = 2.6678182835E-04 - progress =-0.002196 +RE_084 = 2.2991930453E-04 + progress = 0.138175 +RE_085 = 1.8729501008E-04 + progress = 0.185388 +RE_086 = 1.5479121713E-04 + progress = 0.173543 +RE_087 = 1.5035211638E-04 + progress = 0.028678 +RE_088 = 1.3927087845E-04 + progress = 0.073702 +RE_089 = 1.2736302493E-04 + progress = 0.085501 +RE_090 = 1.1323618254E-04 + progress = 0.110918 +RE_091 = 9.5704056092E-05 + progress = 0.154828 +RE_092 = 8.5796270028E-05 + progress = 0.103525 +RE_093 = 7.9121715114E-05 + progress = 0.077795 +RE_094 = 7.6446233630E-05 + progress = 0.033815 +RE_095 = 6.7065959069E-05 + progress = 0.122704 +RE_096 = 6.6975783710E-05 + progress = 0.001345 +RE_097 = 5.8128625308E-05 + progress = 0.132095 +RE_098 = 5.7368115898E-05 + progress = 0.013083 +RE_099 = 5.3788453547E-05 + progress = 0.062398 +RE_100 = 5.2244385914E-05 + progress = 0.028706 +RE_101 = 4.9581226078E-05 + progress = 0.050975 +RE_102 = 4.9268463814E-05 + progress = 0.006308 +RE_103 = 4.2511863368E-05 + progress = 0.137138 +RE_104 = 4.2670125732E-05 - progress =-0.003723 +RE_105 = 4.1622899411E-05 + progress = 0.024542 +RE_106 = 3.9729410359E-05 + progress = 0.045492 +RE_107 = 3.1592988244E-05 + progress = 0.204796 +RE_108 = 2.7799426935E-05 + progress = 0.120076 +RE_109 = 1.8352320648E-05 + progress = 0.339831 +RE_110 = 1.5973807562E-05 + progress = 0.129603 +RE_111 = 1.4996060418E-05 + progress = 0.061209 +RE_112 = 1.3819671883E-05 + progress = 0.078447 +RE_113 = 1.1121243538E-05 + progress = 0.195260 +RE_114 = 9.5922482593E-06 + progress = 0.137484 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 114 +Total number of matrix-vector products: 114 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4624 +--Everything below is processor times-- +Total time: 0.4586 + Initialization time: 0.1218 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.1141 + make particle: 0.0002 + Internal fields: 0.3363 + one solution: 0.3363 + matvec products: 0.3192 + incident beam: 0.0015 + init solver: 0.0036 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/56.25_103.125/CrossSec-Y b/examples/EELS-sphere/scan/56.25_103.125/CrossSec-Y new file mode 100644 index 00000000..0abbe7c8 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_103.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.266248143e-25 +Qext = 1.830528785e-29 +Cabs = 2.917580262e-25 +Qabs = 1.635122139e-29 +Cenh = 3.2662481427E-25 +Crad = 3.4866788109E-26 + +EELS and Cathodoluminescence + +Peels = 6.5332831449E-04 +Pcl = 6.9741975844E-05 diff --git a/examples/EELS-sphere/scan/56.25_103.125/log b/examples/EELS-sphere/scan/56.25_103.125/log new file mode 100644 index 00000000..629e7a5f --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_103.125/log @@ -0,0 +1,196 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/56.25_103.125 -beam electron 100 56.25 103.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (56.25,103.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9975460154E-01 + progress = 0.200245 +RE_002 = 7.4504242819E-01 + progress = 0.068411 +RE_003 = 7.5738562873E-01 - progress =-0.016567 +RE_004 = 7.1250333528E-01 + progress = 0.059259 +RE_005 = 7.0610063740E-01 + progress = 0.008986 +RE_006 = 6.4350810641E-01 + progress = 0.088645 +RE_007 = 6.0664307578E-01 + progress = 0.057288 +RE_008 = 6.1847473529E-01 - progress =-0.019503 +RE_009 = 6.1874911240E-01 - progress =-0.000444 +RE_010 = 6.0740236505E-01 -+ progress = 0.018338 +RE_011 = 5.7707021837E-01 + progress = 0.049937 +RE_012 = 5.4643028093E-01 + progress = 0.053096 +RE_013 = 4.8516390819E-01 + progress = 0.112121 +RE_014 = 4.5016800586E-01 + progress = 0.072132 +RE_015 = 4.1610992775E-01 + progress = 0.075656 +RE_016 = 3.9572441889E-01 + progress = 0.048991 +RE_017 = 3.1726997555E-01 + progress = 0.198255 +RE_018 = 3.1985613963E-01 - progress =-0.008151 +RE_019 = 2.8166958573E-01 + progress = 0.119387 +RE_020 = 2.7073893581E-01 + progress = 0.038807 +RE_021 = 1.8121494781E-01 + progress = 0.330665 +RE_022 = 1.7665643533E-01 + progress = 0.025155 +RE_023 = 1.2981935653E-01 + progress = 0.265131 +RE_024 = 1.1731498238E-01 + progress = 0.096321 +RE_025 = 1.1314412193E-01 + progress = 0.035553 +RE_026 = 1.0854213402E-01 + progress = 0.040674 +RE_027 = 1.1127844713E-01 - progress =-0.025210 +RE_028 = 1.1249400989E-01 - progress =-0.010924 +RE_029 = 1.1402629616E-01 - progress =-0.013621 +RE_030 = 1.1229113546E-01 -+ progress = 0.015217 +RE_031 = 9.3958301670E-02 + progress = 0.163262 +RE_032 = 8.3718749379E-02 + progress = 0.108980 +RE_033 = 5.7837098884E-02 + progress = 0.309150 +RE_034 = 4.9657966381E-02 + progress = 0.141417 +RE_035 = 4.8299415563E-02 + progress = 0.027358 +RE_036 = 4.7006849381E-02 + progress = 0.026762 +RE_037 = 4.4582234074E-02 + progress = 0.051580 +RE_038 = 4.3408768013E-02 + progress = 0.026321 +RE_039 = 4.0361857078E-02 + progress = 0.070191 +RE_040 = 2.7788349822E-02 + progress = 0.311520 +RE_041 = 2.4061324466E-02 + progress = 0.134122 +RE_042 = 2.1844987325E-02 + progress = 0.092112 +RE_043 = 1.9670210572E-02 + progress = 0.099555 +RE_044 = 1.4834917551E-02 + progress = 0.245818 +RE_045 = 1.5380235379E-02 - progress =-0.036759 +RE_046 = 1.2930118692E-02 + progress = 0.159303 +RE_047 = 1.2450003846E-02 + progress = 0.037132 +RE_048 = 1.1741114327E-02 + progress = 0.056939 +RE_049 = 1.1909798583E-02 - progress =-0.014367 +RE_050 = 1.1869660609E-02 -+ progress = 0.003370 +RE_051 = 1.1713303505E-02 + progress = 0.013173 +RE_052 = 1.1872813333E-02 - progress =-0.013618 +RE_053 = 1.1475840176E-02 + progress = 0.033435 +RE_054 = 1.1644968692E-02 - progress =-0.014738 +RE_055 = 1.0809946132E-02 + progress = 0.071707 +RE_056 = 1.0320069432E-02 + progress = 0.045317 +RE_057 = 1.0113317052E-02 + progress = 0.020034 +RE_058 = 8.3534504201E-03 + progress = 0.174015 +RE_059 = 5.3276869095E-03 + progress = 0.362217 +RE_060 = 3.7031006782E-03 + progress = 0.304933 +RE_061 = 3.2610818532E-03 + progress = 0.119365 +RE_062 = 3.0110488081E-03 + progress = 0.076672 +RE_063 = 2.5143963840E-03 + progress = 0.164943 +RE_064 = 2.4427347363E-03 + progress = 0.028501 +RE_065 = 2.3223181846E-03 + progress = 0.049296 +RE_066 = 2.2332589524E-03 + progress = 0.038349 +RE_067 = 2.2119983374E-03 + progress = 0.009520 +RE_068 = 1.8444538911E-03 + progress = 0.166159 +RE_069 = 1.8083456711E-03 + progress = 0.019577 +RE_070 = 1.4064313295E-03 + progress = 0.222255 +RE_071 = 1.3944521818E-03 + progress = 0.008517 +RE_072 = 1.1753431775E-03 + progress = 0.157129 +RE_073 = 1.1011901117E-03 + progress = 0.063091 +RE_074 = 1.0896575021E-03 + progress = 0.010473 +RE_075 = 9.7474993251E-04 + progress = 0.105453 +RE_076 = 8.4034004136E-04 + progress = 0.137892 +RE_077 = 8.3542198406E-04 + progress = 0.005852 +RE_078 = 8.0087648449E-04 + progress = 0.041351 +RE_079 = 6.4950785784E-04 + progress = 0.189004 +RE_080 = 6.1970776631E-04 + progress = 0.045881 +RE_081 = 5.3358957075E-04 + progress = 0.138966 +RE_082 = 4.6910884909E-04 + progress = 0.120843 +RE_083 = 4.2820580894E-04 + progress = 0.087193 +RE_084 = 3.9140158566E-04 + progress = 0.085950 +RE_085 = 3.5366369788E-04 + progress = 0.096417 +RE_086 = 2.9058512055E-04 + progress = 0.178358 +RE_087 = 2.9192047071E-04 - progress =-0.004595 +RE_088 = 2.5908675594E-04 + progress = 0.112475 +RE_089 = 2.4886632269E-04 + progress = 0.039448 +RE_090 = 2.4510704815E-04 + progress = 0.015106 +RE_091 = 2.0917333666E-04 + progress = 0.146604 +RE_092 = 1.8148640099E-04 + progress = 0.132364 +RE_093 = 1.5233493333E-04 + progress = 0.160626 +RE_094 = 1.3721881462E-04 + progress = 0.099229 +RE_095 = 1.2492822357E-04 + progress = 0.089569 +RE_096 = 1.0568785955E-04 + progress = 0.154011 +RE_097 = 9.6363545933E-05 + progress = 0.088225 +RE_098 = 8.5477142861E-05 + progress = 0.112972 +RE_099 = 7.9301764457E-05 + progress = 0.072246 +RE_100 = 7.0831719163E-05 + progress = 0.106808 +RE_101 = 6.2595352175E-05 + progress = 0.116281 +RE_102 = 5.6542291570E-05 + progress = 0.096701 +RE_103 = 5.2913698714E-05 + progress = 0.064175 +RE_104 = 5.0930284598E-05 + progress = 0.037484 +RE_105 = 4.8215507575E-05 + progress = 0.053304 +RE_106 = 4.6369139760E-05 + progress = 0.038294 +RE_107 = 4.1827961508E-05 + progress = 0.097935 +RE_108 = 3.8917938417E-05 + progress = 0.069571 +RE_109 = 3.5895361214E-05 + progress = 0.077665 +RE_110 = 3.3434164542E-05 + progress = 0.068566 +RE_111 = 2.8531412672E-05 + progress = 0.146639 +RE_112 = 2.4745063850E-05 + progress = 0.132708 +RE_113 = 2.2892061267E-05 + progress = 0.074884 +RE_114 = 2.2987823351E-05 - progress =-0.004183 +RE_115 = 2.3002526013E-05 - progress =-0.000640 +RE_116 = 2.1998689963E-05 + progress = 0.043640 +RE_117 = 2.1147937332E-05 + progress = 0.038673 +RE_118 = 1.7179632177E-05 + progress = 0.187645 +RE_119 = 1.5186379546E-05 + progress = 0.116024 +RE_120 = 1.4712388765E-05 + progress = 0.031212 +RE_121 = 1.3782669147E-05 + progress = 0.063193 +RE_122 = 1.2956324643E-05 + progress = 0.059955 +RE_123 = 1.2275880517E-05 + progress = 0.052518 +RE_124 = 1.2296406209E-05 - progress =-0.001672 +RE_125 = 1.2368171696E-05 - progress =-0.005836 +RE_126 = 1.2486631866E-05 - progress =-0.009578 +RE_127 = 1.2569196007E-05 - progress =-0.006612 +RE_128 = 1.2324047116E-05 -+ progress = 0.019504 +RE_129 = 1.2320681190E-05 -+ progress = 0.000273 +RE_130 = 1.1824212537E-05 + progress = 0.040296 +RE_131 = 1.1773686580E-05 + progress = 0.004273 +RE_132 = 1.1303810625E-05 + progress = 0.039909 +RE_133 = 8.3742990105E-06 + progress = 0.259161 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 133 +Total number of matrix-vector products: 133 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.6618 +--Everything below is processor times-- +Total time: 0.5854 + Initialization time: 0.1239 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1166 + make particle: 0.0002 + Internal fields: 0.4606 + one solution: 0.4606 + matvec products: 0.4374 + incident beam: 0.0018 + init solver: 0.0035 + one iteration: 0.0031 + matvec products: 0.0029 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/56.25_18.75/CrossSec-Y b/examples/EELS-sphere/scan/56.25_18.75/CrossSec-Y new file mode 100644 index 00000000..8b1511b8 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_18.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.290010388e-23 +Qext = 7.229705292e-28 +Cabs = 1.22425414e-23 +Qabs = 6.861182452e-28 +Cenh = 1.2900103883E-23 +Crad = 6.5756247758E-25 + +EELS and Cathodoluminescence + +Peels = 2.5803315480E-02 +Pcl = 1.3152833661E-03 diff --git a/examples/EELS-sphere/scan/56.25_18.75/log b/examples/EELS-sphere/scan/56.25_18.75/log new file mode 100644 index 00000000..bbd7116c --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_18.75/log @@ -0,0 +1,175 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/56.25_18.75 -beam electron 100 56.25 18.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (56.25,18.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.6622997788E-01 + progress = 0.033770 +RE_002 = 8.6747646548E-01 + progress = 0.102205 +RE_003 = 8.5801639284E-01 + progress = 0.010905 +RE_004 = 6.4617262028E-01 + progress = 0.246899 +RE_005 = 6.8683637877E-01 - progress =-0.062930 +RE_006 = 4.9884629954E-01 + progress = 0.273704 +RE_007 = 3.8624550034E-01 + progress = 0.225722 +RE_008 = 3.6248092780E-01 + progress = 0.061527 +RE_009 = 3.5207007354E-01 + progress = 0.028721 +RE_010 = 3.0239296316E-01 + progress = 0.141100 +RE_011 = 2.7834075232E-01 + progress = 0.079540 +RE_012 = 2.7587017109E-01 + progress = 0.008876 +RE_013 = 2.8166642767E-01 - progress =-0.021011 +RE_014 = 2.1973596243E-01 + progress = 0.219872 +RE_015 = 2.2025942006E-01 - progress =-0.002382 +RE_016 = 2.0675563235E-01 + progress = 0.061309 +RE_017 = 1.5351411568E-01 + progress = 0.257509 +RE_018 = 1.4106395153E-01 + progress = 0.081101 +RE_019 = 1.4662976675E-01 - progress =-0.039456 +RE_020 = 1.2697372592E-01 + progress = 0.134052 +RE_021 = 9.7272556091E-02 + progress = 0.233916 +RE_022 = 9.9293949968E-02 - progress =-0.020781 +RE_023 = 8.2188696444E-02 + progress = 0.172269 +RE_024 = 6.8532998508E-02 + progress = 0.166151 +RE_025 = 6.2033900842E-02 + progress = 0.094832 +RE_026 = 5.8787623736E-02 + progress = 0.052331 +RE_027 = 5.2518041985E-02 + progress = 0.106648 +RE_028 = 5.4243030015E-02 - progress =-0.032846 +RE_029 = 5.3772109174E-02 -+ progress = 0.008682 +RE_030 = 5.3219992460E-02 -+ progress = 0.010268 +RE_031 = 5.1491255677E-02 + progress = 0.032483 +RE_032 = 4.2805981459E-02 + progress = 0.168675 +RE_033 = 3.2247428489E-02 + progress = 0.246661 +RE_034 = 3.1570765456E-02 + progress = 0.020983 +RE_035 = 3.2332821707E-02 - progress =-0.024138 +RE_036 = 2.6311194090E-02 + progress = 0.186239 +RE_037 = 1.8573412087E-02 + progress = 0.294087 +RE_038 = 1.6516320036E-02 + progress = 0.110755 +RE_039 = 1.5143794180E-02 + progress = 0.083101 +RE_040 = 1.5732725529E-02 - progress =-0.038889 +RE_041 = 1.5854738292E-02 - progress =-0.007755 +RE_042 = 1.5626407920E-02 -+ progress = 0.014401 +RE_043 = 1.2775115472E-02 + progress = 0.182466 +RE_044 = 1.0459766095E-02 + progress = 0.181239 +RE_045 = 9.3131117078E-03 + progress = 0.109625 +RE_046 = 9.9184794692E-03 - progress =-0.065002 +RE_047 = 1.1439438209E-02 - progress =-0.153346 +RE_048 = 9.1782098546E-03 + progress = 0.197670 +RE_049 = 9.3601456230E-03 - progress =-0.019823 +RE_050 = 9.0619370904E-03 + progress = 0.031859 +RE_051 = 9.7848291143E-03 - progress =-0.079772 +RE_052 = 4.9429380775E-03 + progress = 0.494837 +RE_053 = 4.2517887863E-03 + progress = 0.139826 +RE_054 = 3.7152242086E-03 + progress = 0.126197 +RE_055 = 2.9936549415E-03 + progress = 0.194220 +RE_056 = 2.5609614149E-03 + progress = 0.144537 +RE_057 = 2.3475217335E-03 + progress = 0.083344 +RE_058 = 2.2104005737E-03 + progress = 0.058411 +RE_059 = 2.0804906126E-03 + progress = 0.058772 +RE_060 = 1.9477573676E-03 + progress = 0.063799 +RE_061 = 1.7288819111E-03 + progress = 0.112373 +RE_062 = 1.6105851418E-03 + progress = 0.068424 +RE_063 = 1.3008132469E-03 + progress = 0.192335 +RE_064 = 1.2766442498E-03 + progress = 0.018580 +RE_065 = 1.1414494248E-03 + progress = 0.105899 +RE_066 = 1.0966088597E-03 + progress = 0.039284 +RE_067 = 8.5937158705E-04 + progress = 0.216337 +RE_068 = 7.6665712666E-04 + progress = 0.107886 +RE_069 = 7.3647363430E-04 + progress = 0.039370 +RE_070 = 6.6131177005E-04 + progress = 0.102056 +RE_071 = 5.5635565024E-04 + progress = 0.158709 +RE_072 = 5.2187657870E-04 + progress = 0.061973 +RE_073 = 4.8074617031E-04 + progress = 0.078813 +RE_074 = 4.3124157697E-04 + progress = 0.102974 +RE_075 = 3.7491014530E-04 + progress = 0.130626 +RE_076 = 3.5483070419E-04 + progress = 0.053558 +RE_077 = 3.2292230353E-04 + progress = 0.089926 +RE_078 = 2.8469549810E-04 + progress = 0.118378 +RE_079 = 2.7106594787E-04 + progress = 0.047874 +RE_080 = 2.5836348403E-04 + progress = 0.046861 +RE_081 = 2.3652330982E-04 + progress = 0.084533 +RE_082 = 2.1330657514E-04 + progress = 0.098158 +RE_083 = 2.1061948791E-04 + progress = 0.012597 +RE_084 = 2.1039894296E-04 + progress = 0.001047 +RE_085 = 2.0848511926E-04 + progress = 0.009096 +RE_086 = 2.0571240927E-04 + progress = 0.013299 +RE_087 = 2.0409421594E-04 + progress = 0.007866 +RE_088 = 1.9965445771E-04 + progress = 0.021753 +RE_089 = 1.9935328110E-04 + progress = 0.001508 +RE_090 = 1.6525179996E-04 + progress = 0.171061 +RE_091 = 1.1432730713E-04 + progress = 0.308163 +RE_092 = 1.1104965655E-04 + progress = 0.028669 +RE_093 = 1.0073334160E-04 + progress = 0.092898 +RE_094 = 8.8719721849E-05 + progress = 0.119262 +RE_095 = 8.3316996777E-05 + progress = 0.060897 +RE_096 = 7.2756760717E-05 + progress = 0.126748 +RE_097 = 5.9883906259E-05 + progress = 0.176930 +RE_098 = 6.0548584169E-05 - progress =-0.011099 +RE_099 = 4.7537755423E-05 + progress = 0.214882 +RE_100 = 3.9126330979E-05 + progress = 0.176942 +RE_101 = 3.6633574520E-05 + progress = 0.063710 +RE_102 = 3.2203848348E-05 + progress = 0.120920 +RE_103 = 2.5105484554E-05 + progress = 0.220420 +RE_104 = 2.5155288913E-05 - progress =-0.001984 +RE_105 = 2.5209607967E-05 - progress =-0.002159 +RE_106 = 2.0291416106E-05 + progress = 0.195092 +RE_107 = 1.9434111623E-05 + progress = 0.042250 +RE_108 = 1.9625372147E-05 - progress =-0.009841 +RE_109 = 1.5369999475E-05 + progress = 0.216830 +RE_110 = 1.2826076161E-05 + progress = 0.165512 +RE_111 = 1.1868989607E-05 + progress = 0.074620 +RE_112 = 9.9449597872E-06 + progress = 0.162106 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 112 +Total number of matrix-vector products: 112 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4390 +--Everything below is processor times-- +Total time: 0.4315 + Initialization time: 0.0939 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.0862 + make particle: 0.0002 + Internal fields: 0.3368 + one solution: 0.3368 + matvec products: 0.3198 + incident beam: 0.0013 + init solver: 0.0022 + one iteration: 0.0031 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/56.25_28.125/CrossSec-Y b/examples/EELS-sphere/scan/56.25_28.125/CrossSec-Y new file mode 100644 index 00000000..a09ff2e6 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_28.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.293638993e-23 +Qext = 7.250041362e-28 +Cabs = 1.231071207e-23 +Qabs = 6.899387867e-28 +Cenh = 1.2936389928E-23 +Crad = 6.2567785654E-25 + +EELS and Cathodoluminescence + +Peels = 2.5875896313E-02 +Pcl = 1.2515064428E-03 diff --git a/examples/EELS-sphere/scan/56.25_28.125/log b/examples/EELS-sphere/scan/56.25_28.125/log new file mode 100644 index 00000000..fe7653b4 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_28.125/log @@ -0,0 +1,176 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/56.25_28.125 -beam electron 100 56.25 28.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (56.25,28.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.1327662670E-01 + progress = 0.086723 +RE_002 = 8.2241917353E-01 + progress = 0.099485 +RE_003 = 8.3702688492E-01 - progress =-0.017762 +RE_004 = 7.8911528270E-01 + progress = 0.057240 +RE_005 = 7.3018452545E-01 + progress = 0.074680 +RE_006 = 5.2825785908E-01 + progress = 0.276542 +RE_007 = 4.6061436030E-01 + progress = 0.128050 +RE_008 = 4.0528251470E-01 + progress = 0.120126 +RE_009 = 3.3294346615E-01 + progress = 0.178490 +RE_010 = 3.1598272398E-01 + progress = 0.050942 +RE_011 = 2.9308913892E-01 + progress = 0.072452 +RE_012 = 2.9885481687E-01 - progress =-0.019672 +RE_013 = 2.5703601523E-01 + progress = 0.139930 +RE_014 = 2.4926652338E-01 + progress = 0.030227 +RE_015 = 2.0670747244E-01 + progress = 0.170737 +RE_016 = 1.8094723103E-01 + progress = 0.124622 +RE_017 = 1.8278543372E-01 - progress =-0.010159 +RE_018 = 1.6096809281E-01 + progress = 0.119360 +RE_019 = 1.3754265614E-01 + progress = 0.145528 +RE_020 = 1.4561252645E-01 - progress =-0.058672 +RE_021 = 9.9141461462E-02 + progress = 0.319142 +RE_022 = 8.4364710320E-02 + progress = 0.149047 +RE_023 = 8.3747729243E-02 + progress = 0.007313 +RE_024 = 7.2381146739E-02 + progress = 0.135724 +RE_025 = 6.4687554630E-02 + progress = 0.106293 +RE_026 = 6.9142559222E-02 - progress =-0.068870 +RE_027 = 5.8360507621E-02 + progress = 0.155939 +RE_028 = 5.0381493096E-02 + progress = 0.136719 +RE_029 = 4.6872486405E-02 + progress = 0.069649 +RE_030 = 4.2260867481E-02 + progress = 0.098386 +RE_031 = 4.1672628748E-02 + progress = 0.013919 +RE_032 = 3.8710257064E-02 + progress = 0.071087 +RE_033 = 4.2388884389E-02 - progress =-0.095030 +RE_034 = 4.2552900431E-02 - progress =-0.003869 +RE_035 = 3.2632301875E-02 + progress = 0.233136 +RE_036 = 2.4050927802E-02 + progress = 0.262972 +RE_037 = 2.3347030801E-02 + progress = 0.029267 +RE_038 = 2.7946462073E-02 - progress =-0.197003 +RE_039 = 1.8467388564E-02 + progress = 0.339187 +RE_040 = 2.2599474471E-02 - progress =-0.223750 +RE_041 = 2.1657675378E-02 -+ progress = 0.041673 +RE_042 = 1.3565678531E-02 + progress = 0.373632 +RE_043 = 1.6899817633E-02 - progress =-0.245778 +RE_044 = 1.1266625688E-02 + progress = 0.333329 +RE_045 = 7.7648406241E-03 + progress = 0.310810 +RE_046 = 9.0029115146E-03 - progress =-0.159446 +RE_047 = 9.5692843691E-03 - progress =-0.062910 +RE_048 = 7.3159987619E-03 + progress = 0.235471 +RE_049 = 7.0064634736E-03 + progress = 0.042309 +RE_050 = 6.6273136440E-03 + progress = 0.054114 +RE_051 = 5.6474288704E-03 + progress = 0.147856 +RE_052 = 4.6111563065E-03 + progress = 0.183495 +RE_053 = 4.1535925894E-03 + progress = 0.099230 +RE_054 = 4.4021305412E-03 - progress =-0.059837 +RE_055 = 3.5690892231E-03 + progress = 0.189236 +RE_056 = 2.9844105696E-03 + progress = 0.163817 +RE_057 = 3.3815246318E-03 - progress =-0.133063 +RE_058 = 2.9163502773E-03 + progress = 0.137563 +RE_059 = 2.7420125901E-03 + progress = 0.059779 +RE_060 = 2.2821947605E-03 + progress = 0.167694 +RE_061 = 1.9641447143E-03 + progress = 0.139361 +RE_062 = 1.7294436768E-03 + progress = 0.119493 +RE_063 = 1.4597437511E-03 + progress = 0.155946 +RE_064 = 1.4040055248E-03 + progress = 0.038184 +RE_065 = 1.0282869760E-03 + progress = 0.267605 +RE_066 = 1.0364535864E-03 - progress =-0.007942 +RE_067 = 9.8524080835E-04 + progress = 0.049412 +RE_068 = 9.1448082257E-04 + progress = 0.071820 +RE_069 = 8.0345470692E-04 + progress = 0.121409 +RE_070 = 7.4604521220E-04 + progress = 0.071453 +RE_071 = 6.4543466966E-04 + progress = 0.134859 +RE_072 = 6.1682149044E-04 + progress = 0.044332 +RE_073 = 5.2724555415E-04 + progress = 0.145222 +RE_074 = 4.2497905851E-04 + progress = 0.193964 +RE_075 = 4.1676478823E-04 + progress = 0.019329 +RE_076 = 3.5761885628E-04 + progress = 0.141917 +RE_077 = 3.0481809118E-04 + progress = 0.147645 +RE_078 = 2.9257076162E-04 + progress = 0.040179 +RE_079 = 2.5053246605E-04 + progress = 0.143686 +RE_080 = 2.2601203985E-04 + progress = 0.097873 +RE_081 = 2.1230350611E-04 + progress = 0.060654 +RE_082 = 1.8886202031E-04 + progress = 0.110415 +RE_083 = 1.8212001036E-04 + progress = 0.035698 +RE_084 = 1.7331725941E-04 + progress = 0.048335 +RE_085 = 1.5243696442E-04 + progress = 0.120474 +RE_086 = 1.4004901131E-04 + progress = 0.081266 +RE_087 = 1.3546756417E-04 + progress = 0.032713 +RE_088 = 1.1217066415E-04 + progress = 0.171974 +RE_089 = 1.0050356992E-04 + progress = 0.104012 +RE_090 = 9.3193905663E-05 + progress = 0.072730 +RE_091 = 7.8614808571E-05 + progress = 0.156438 +RE_092 = 7.4996670830E-05 + progress = 0.046024 +RE_093 = 7.5936818019E-05 - progress =-0.012536 +RE_094 = 6.8530466946E-05 + progress = 0.097533 +RE_095 = 6.3004495220E-05 + progress = 0.080635 +RE_096 = 5.7292245257E-05 + progress = 0.090664 +RE_097 = 4.3798859728E-05 + progress = 0.235519 +RE_098 = 4.1149118592E-05 + progress = 0.060498 +RE_099 = 3.8404434381E-05 + progress = 0.066701 +RE_100 = 3.1374789555E-05 + progress = 0.183043 +RE_101 = 2.8044590247E-05 + progress = 0.106143 +RE_102 = 2.5760150150E-05 + progress = 0.081457 +RE_103 = 2.2291564428E-05 + progress = 0.134649 +RE_104 = 2.2964126620E-05 - progress =-0.030171 +RE_105 = 2.2141733218E-05 + progress = 0.035812 +RE_106 = 1.9585415124E-05 + progress = 0.115452 +RE_107 = 1.7968774454E-05 + progress = 0.082543 +RE_108 = 1.7552064798E-05 + progress = 0.023191 +RE_109 = 1.5080195099E-05 + progress = 0.140831 +RE_110 = 1.3657419204E-05 + progress = 0.094347 +RE_111 = 1.2893837605E-05 + progress = 0.055910 +RE_112 = 1.0897232428E-05 + progress = 0.154850 +RE_113 = 9.7126821741E-06 + progress = 0.108702 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 113 +Total number of matrix-vector products: 113 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4476 +--Everything below is processor times-- +Total time: 0.4415 + Initialization time: 0.1081 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1009 + make particle: 0.0002 + Internal fields: 0.3329 + one solution: 0.3329 + matvec products: 0.3154 + incident beam: 0.0015 + init solver: 0.0036 + one iteration: 0.0022 + matvec products: 0.0021 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/56.25_37.5/CrossSec-Y b/examples/EELS-sphere/scan/56.25_37.5/CrossSec-Y new file mode 100644 index 00000000..4012eb89 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_37.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.259754574e-23 +Qext = 7.060140284e-28 +Cabs = 1.198829834e-23 +Qabs = 6.718695039e-28 +Cenh = 1.2597545737E-23 +Crad = 6.0924739652E-25 + +EELS and Cathodoluminescence + +Peels = 2.5198126302E-02 +Pcl = 1.2186415645E-03 diff --git a/examples/EELS-sphere/scan/56.25_37.5/log b/examples/EELS-sphere/scan/56.25_37.5/log new file mode 100644 index 00000000..fe23474d --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_37.5/log @@ -0,0 +1,183 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/56.25_37.5 -beam electron 100 56.25 37.5 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (56.25,37.5,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.1552078694E-01 + progress = 0.084479 +RE_002 = 7.9178577916E-01 + progress = 0.135153 +RE_003 = 7.9255843551E-01 - progress =-0.000976 +RE_004 = 7.8356183339E-01 + progress = 0.011351 +RE_005 = 7.1165578230E-01 + progress = 0.091768 +RE_006 = 6.8046680312E-01 + progress = 0.043826 +RE_007 = 6.2099444077E-01 + progress = 0.087399 +RE_008 = 4.9174654993E-01 + progress = 0.208131 +RE_009 = 5.1343620224E-01 - progress =-0.044107 +RE_010 = 3.9777418101E-01 + progress = 0.225270 +RE_011 = 4.0398622736E-01 - progress =-0.015617 +RE_012 = 3.3512336037E-01 + progress = 0.170458 +RE_013 = 2.8288961089E-01 + progress = 0.155864 +RE_014 = 2.8520633845E-01 - progress =-0.008190 +RE_015 = 2.5388296898E-01 + progress = 0.109827 +RE_016 = 2.1464173805E-01 + progress = 0.154564 +RE_017 = 2.1407879302E-01 + progress = 0.002623 +RE_018 = 2.0670844331E-01 + progress = 0.034428 +RE_019 = 2.1128707282E-01 - progress =-0.022150 +RE_020 = 2.2004502875E-01 - progress =-0.041451 +RE_021 = 2.3053708793E-01 - progress =-0.047681 +RE_022 = 1.8246861660E-01 + progress = 0.208506 +RE_023 = 1.8350071734E-01 - progress =-0.005656 +RE_024 = 1.6255839480E-01 + progress = 0.114127 +RE_025 = 1.3630564804E-01 + progress = 0.161497 +RE_026 = 1.3397012665E-01 + progress = 0.017134 +RE_027 = 9.2672968391E-02 + progress = 0.308256 +RE_028 = 9.4676636651E-02 - progress =-0.021621 +RE_029 = 6.6806386542E-02 + progress = 0.294373 +RE_030 = 5.8688395220E-02 + progress = 0.121515 +RE_031 = 5.1094141768E-02 + progress = 0.129400 +RE_032 = 4.4976675067E-02 + progress = 0.119729 +RE_033 = 4.5910584843E-02 - progress =-0.020764 +RE_034 = 4.4704357369E-02 + progress = 0.026273 +RE_035 = 3.5577607709E-02 + progress = 0.204158 +RE_036 = 3.4018383896E-02 + progress = 0.043826 +RE_037 = 2.4191838379E-02 + progress = 0.288860 +RE_038 = 2.3896156088E-02 + progress = 0.012222 +RE_039 = 2.2849471394E-02 + progress = 0.043801 +RE_040 = 1.8693177993E-02 + progress = 0.181899 +RE_041 = 1.9204331811E-02 - progress =-0.027344 +RE_042 = 1.7709029638E-02 + progress = 0.077863 +RE_043 = 1.6151074409E-02 + progress = 0.087975 +RE_044 = 1.6472867878E-02 - progress =-0.019924 +RE_045 = 1.1326111057E-02 + progress = 0.312438 +RE_046 = 1.2692874340E-02 - progress =-0.120674 +RE_047 = 1.1348860482E-02 -+ progress = 0.105887 +RE_048 = 1.1598933926E-02 - progress =-0.022035 +RE_049 = 1.1389783426E-02 -+ progress = 0.018032 +RE_050 = 8.7220527610E-03 + progress = 0.234221 +RE_051 = 8.7824690975E-03 - progress =-0.006927 +RE_052 = 8.7340354314E-03 -+ progress = 0.005515 +RE_053 = 8.3552507609E-03 + progress = 0.043369 +RE_054 = 7.5252424206E-03 + progress = 0.099340 +RE_055 = 6.8374614345E-03 + progress = 0.091397 +RE_056 = 6.6205757878E-03 + progress = 0.031720 +RE_057 = 5.8912912775E-03 + progress = 0.110154 +RE_058 = 6.0002708823E-03 - progress =-0.018498 +RE_059 = 4.6137386444E-03 + progress = 0.231078 +RE_060 = 4.7680716415E-03 - progress =-0.033451 +RE_061 = 2.6643075172E-03 + progress = 0.441219 +RE_062 = 2.4144496384E-03 + progress = 0.093780 +RE_063 = 2.1208018799E-03 + progress = 0.121621 +RE_064 = 1.8574416711E-03 + progress = 0.124180 +RE_065 = 1.5696896373E-03 + progress = 0.154918 +RE_066 = 1.4604044465E-03 + progress = 0.069622 +RE_067 = 1.3129104753E-03 + progress = 0.100995 +RE_068 = 1.2479381638E-03 + progress = 0.049487 +RE_069 = 1.1829108913E-03 + progress = 0.052108 +RE_070 = 1.1610409250E-03 + progress = 0.018488 +RE_071 = 1.1669574130E-03 - progress =-0.005096 +RE_072 = 1.0596442232E-03 + progress = 0.091960 +RE_073 = 9.0451344238E-04 + progress = 0.146399 +RE_074 = 7.8055962615E-04 + progress = 0.137039 +RE_075 = 6.4357932769E-04 + progress = 0.175490 +RE_076 = 6.0797616491E-04 + progress = 0.055321 +RE_077 = 5.4239174647E-04 + progress = 0.107873 +RE_078 = 5.1849702781E-04 + progress = 0.044054 +RE_079 = 4.5465831843E-04 + progress = 0.123123 +RE_080 = 4.4132190561E-04 + progress = 0.029333 +RE_081 = 4.0075100475E-04 + progress = 0.091930 +RE_082 = 3.8808850142E-04 + progress = 0.031597 +RE_083 = 3.8178237455E-04 + progress = 0.016249 +RE_084 = 3.5150088181E-04 + progress = 0.079316 +RE_085 = 3.5568578922E-04 - progress =-0.011906 +RE_086 = 3.1426822042E-04 + progress = 0.116444 +RE_087 = 2.5692571585E-04 + progress = 0.182464 +RE_088 = 2.2815404267E-04 + progress = 0.111984 +RE_089 = 1.7217587348E-04 + progress = 0.245353 +RE_090 = 1.5888632283E-04 + progress = 0.077186 +RE_091 = 1.3411671519E-04 + progress = 0.155895 +RE_092 = 1.1980777195E-04 + progress = 0.106690 +RE_093 = 1.0761051251E-04 + progress = 0.101807 +RE_094 = 1.0382068271E-04 + progress = 0.035218 +RE_095 = 1.0100079616E-04 + progress = 0.027161 +RE_096 = 8.6414438515E-05 + progress = 0.144418 +RE_097 = 8.7029082208E-05 - progress =-0.007113 +RE_098 = 8.0255137114E-05 + progress = 0.077835 +RE_099 = 6.6313695268E-05 + progress = 0.173714 +RE_100 = 5.4488541200E-05 + progress = 0.178321 +RE_101 = 4.5372893552E-05 + progress = 0.167295 +RE_102 = 3.8677507125E-05 + progress = 0.147564 +RE_103 = 3.3908768700E-05 + progress = 0.123295 +RE_104 = 3.0843341059E-05 + progress = 0.090402 +RE_105 = 2.7274570952E-05 + progress = 0.115706 +RE_106 = 2.5260476321E-05 + progress = 0.073845 +RE_107 = 2.1601303313E-05 + progress = 0.144858 +RE_108 = 2.0455792357E-05 + progress = 0.053030 +RE_109 = 1.8652479676E-05 + progress = 0.088157 +RE_110 = 1.8416701591E-05 + progress = 0.012641 +RE_111 = 1.7970320565E-05 + progress = 0.024238 +RE_112 = 1.7712427772E-05 + progress = 0.014351 +RE_113 = 1.7490257653E-05 + progress = 0.012543 +RE_114 = 1.7396087127E-05 + progress = 0.005384 +RE_115 = 1.6590779963E-05 + progress = 0.046292 +RE_116 = 1.4590372709E-05 + progress = 0.120573 +RE_117 = 1.3248064710E-05 + progress = 0.092000 +RE_118 = 1.1585019951E-05 + progress = 0.125531 +RE_119 = 1.0719446599E-05 + progress = 0.074715 +RE_120 = 9.3772341104E-06 + progress = 0.125213 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 120 +Total number of matrix-vector products: 120 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5018 +--Everything below is processor times-- +Total time: 0.4876 + Initialization time: 0.1221 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.1144 + make particle: 0.0002 + Internal fields: 0.3647 + one solution: 0.3647 + matvec products: 0.3460 + incident beam: 0.0012 + init solver: 0.0034 + one iteration: 0.0034 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/56.25_46.875/CrossSec-Y b/examples/EELS-sphere/scan/56.25_46.875/CrossSec-Y new file mode 100644 index 00000000..9252837d --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_46.875/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.185904101e-23 +Qext = 6.646254353e-28 +Cabs = 1.126994144e-23 +Qabs = 6.316100706e-28 +Cenh = 1.1859041014E-23 +Crad = 5.8909957848E-25 + +EELS and Cathodoluminescence + +Peels = 2.3720938945E-02 +Pcl = 1.1783410747E-03 diff --git a/examples/EELS-sphere/scan/56.25_46.875/log b/examples/EELS-sphere/scan/56.25_46.875/log new file mode 100644 index 00000000..302d45f9 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_46.875/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/56.25_46.875 -beam electron 100 56.25 46.875 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (56.25,46.875,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.8971425507E-01 + progress = 0.010286 +RE_002 = 8.8558175848E-01 + progress = 0.105215 +RE_003 = 9.0050276244E-01 - progress =-0.016849 +RE_004 = 9.3279396456E-01 - progress =-0.035859 +RE_005 = 7.9433675765E-01 + progress = 0.148433 +RE_006 = 6.8334163245E-01 + progress = 0.139733 +RE_007 = 6.2037330124E-01 + progress = 0.092148 +RE_008 = 5.3769948278E-01 + progress = 0.133265 +RE_009 = 5.2444275761E-01 + progress = 0.024655 +RE_010 = 4.8121735669E-01 + progress = 0.082422 +RE_011 = 4.5529019324E-01 + progress = 0.053878 +RE_012 = 4.2762738714E-01 + progress = 0.060759 +RE_013 = 3.3304536147E-01 + progress = 0.221179 +RE_014 = 3.1932453455E-01 + progress = 0.041198 +RE_015 = 2.9365675429E-01 + progress = 0.080381 +RE_016 = 2.9313223591E-01 + progress = 0.001786 +RE_017 = 2.7366410287E-01 + progress = 0.066414 +RE_018 = 2.6865018278E-01 + progress = 0.018321 +RE_019 = 2.6055845522E-01 + progress = 0.030120 +RE_020 = 2.6482642926E-01 - progress =-0.016380 +RE_021 = 2.4879573233E-01 + progress = 0.060533 +RE_022 = 2.4987547865E-01 - progress =-0.004340 +RE_023 = 2.2924051076E-01 + progress = 0.082581 +RE_024 = 2.2783321776E-01 + progress = 0.006139 +RE_025 = 2.1306927940E-01 + progress = 0.064802 +RE_026 = 2.0336039475E-01 + progress = 0.045567 +RE_027 = 1.8797776097E-01 + progress = 0.075642 +RE_028 = 1.8778293364E-01 + progress = 0.001036 +RE_029 = 1.1763560890E-01 + progress = 0.373555 +RE_030 = 1.1201066929E-01 + progress = 0.047817 +RE_031 = 9.8494707814E-02 + progress = 0.120667 +RE_032 = 8.2928800717E-02 + progress = 0.158038 +RE_033 = 7.3468026523E-02 + progress = 0.114083 +RE_034 = 6.6955814733E-02 + progress = 0.088640 +RE_035 = 5.7153846932E-02 + progress = 0.146395 +RE_036 = 5.4494866786E-02 + progress = 0.046523 +RE_037 = 5.7716548228E-02 - progress =-0.059119 +RE_038 = 6.0976400915E-02 - progress =-0.056480 +RE_039 = 5.5552160198E-02 -+ progress = 0.088956 +RE_040 = 5.1250939919E-02 + progress = 0.077427 +RE_041 = 3.4015075015E-02 + progress = 0.336303 +RE_042 = 3.1612856278E-02 + progress = 0.070622 +RE_043 = 3.2269524071E-02 - progress =-0.020772 +RE_044 = 3.3478315371E-02 - progress =-0.037459 +RE_045 = 2.6803607154E-02 + progress = 0.199374 +RE_046 = 2.7230708011E-02 - progress =-0.015934 +RE_047 = 2.1609805303E-02 + progress = 0.206418 +RE_048 = 2.2703566011E-02 - progress =-0.050614 +RE_049 = 1.9978769029E-02 + progress = 0.120016 +RE_050 = 2.1005949220E-02 - progress =-0.051414 +RE_051 = 1.6696993673E-02 + progress = 0.205130 +RE_052 = 1.6225845365E-02 + progress = 0.028218 +RE_053 = 1.0862056551E-02 + progress = 0.330571 +RE_054 = 1.0469032310E-02 + progress = 0.036183 +RE_055 = 8.4018457688E-03 + progress = 0.197457 +RE_056 = 5.4268793529E-03 + progress = 0.354085 +RE_057 = 4.9773583245E-03 + progress = 0.082832 +RE_058 = 4.4798594811E-03 + progress = 0.099952 +RE_059 = 3.8363940273E-03 + progress = 0.143635 +RE_060 = 3.5012784817E-03 + progress = 0.087352 +RE_061 = 3.4095646418E-03 + progress = 0.026194 +RE_062 = 3.2736743958E-03 + progress = 0.039856 +RE_063 = 3.0605531403E-03 + progress = 0.065102 +RE_064 = 2.8236820331E-03 + progress = 0.077395 +RE_065 = 2.6923563870E-03 + progress = 0.046509 +RE_066 = 2.4378792589E-03 + progress = 0.094518 +RE_067 = 2.2452489831E-03 + progress = 0.079016 +RE_068 = 2.1043259703E-03 + progress = 0.062765 +RE_069 = 1.9981565249E-03 + progress = 0.050453 +RE_070 = 1.7637417857E-03 + progress = 0.117316 +RE_071 = 1.5306207669E-03 + progress = 0.132174 +RE_072 = 1.4608704367E-03 + progress = 0.045570 +RE_073 = 1.2082752269E-03 + progress = 0.172907 +RE_074 = 1.2031753542E-03 + progress = 0.004221 +RE_075 = 1.1386122515E-03 + progress = 0.053661 +RE_076 = 1.0854301644E-03 + progress = 0.046708 +RE_077 = 8.0116615639E-04 + progress = 0.261891 +RE_078 = 7.6037453451E-04 + progress = 0.050915 +RE_079 = 5.7067751288E-04 + progress = 0.249478 +RE_080 = 5.4703918447E-04 + progress = 0.041422 +RE_081 = 4.8513560017E-04 + progress = 0.113161 +RE_082 = 4.6389701708E-04 + progress = 0.043779 +RE_083 = 3.5324607064E-04 + progress = 0.238525 +RE_084 = 3.5662847031E-04 - progress =-0.009575 +RE_085 = 2.8553421425E-04 + progress = 0.199351 +RE_086 = 2.8448747723E-04 + progress = 0.003666 +RE_087 = 2.8398470616E-04 + progress = 0.001767 +RE_088 = 2.6801423489E-04 + progress = 0.056237 +RE_089 = 2.5406750587E-04 + progress = 0.052037 +RE_090 = 2.4016416600E-04 + progress = 0.054723 +RE_091 = 2.1967958624E-04 + progress = 0.085294 +RE_092 = 2.1110131190E-04 + progress = 0.039049 +RE_093 = 1.9708952831E-04 + progress = 0.066375 +RE_094 = 1.8814405166E-04 + progress = 0.045388 +RE_095 = 1.8206138181E-04 + progress = 0.032330 +RE_096 = 1.7921095405E-04 + progress = 0.015656 +RE_097 = 1.6322721894E-04 + progress = 0.089189 +RE_098 = 1.4542681304E-04 + progress = 0.109053 +RE_099 = 1.2982943769E-04 + progress = 0.107252 +RE_100 = 1.1037088029E-04 + progress = 0.149878 +RE_101 = 9.9315268783E-05 + progress = 0.100168 +RE_102 = 9.5817598807E-05 + progress = 0.035218 +RE_103 = 7.9929862894E-05 + progress = 0.165812 +RE_104 = 6.6538481579E-05 + progress = 0.167539 +RE_105 = 5.7317587877E-05 + progress = 0.138580 +RE_106 = 5.1647409770E-05 + progress = 0.098926 +RE_107 = 4.6238001304E-05 + progress = 0.104737 +RE_108 = 4.1277749418E-05 + progress = 0.107277 +RE_109 = 3.7352606924E-05 + progress = 0.095091 +RE_110 = 2.9487243189E-05 + progress = 0.210571 +RE_111 = 2.8245770200E-05 + progress = 0.042102 +RE_112 = 2.5403862088E-05 + progress = 0.100614 +RE_113 = 2.4225313061E-05 + progress = 0.046393 +RE_114 = 2.4254481852E-05 - progress =-0.001204 +RE_115 = 2.3853758360E-05 + progress = 0.016522 +RE_116 = 1.9943989517E-05 + progress = 0.163906 +RE_117 = 1.7249408650E-05 + progress = 0.135107 +RE_118 = 1.6314748270E-05 + progress = 0.054185 +RE_119 = 1.4703230920E-05 + progress = 0.098777 +RE_120 = 1.3640168408E-05 + progress = 0.072301 +RE_121 = 1.2495738859E-05 + progress = 0.083901 +RE_122 = 1.1947695089E-05 + progress = 0.043858 +RE_123 = 1.0477897495E-05 + progress = 0.123019 +RE_124 = 9.3811518998E-06 + progress = 0.104672 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5169 +--Everything below is processor times-- +Total time: 0.5028 + Initialization time: 0.1289 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1215 + make particle: 0.0002 + Internal fields: 0.3732 + one solution: 0.3732 + matvec products: 0.3530 + incident beam: 0.0013 + init solver: 0.0030 + one iteration: 0.0027 + matvec products: 0.0025 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/56.25_56.25/CrossSec-Y b/examples/EELS-sphere/scan/56.25_56.25/CrossSec-Y new file mode 100644 index 00000000..a7e5aa40 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_56.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 7.482534055e-24 +Qext = 4.193494606e-28 +Cabs = 7.018998668e-24 +Qabs = 3.933711874e-28 +Cenh = 7.4825340547E-24 +Crad = 4.6353538666E-25 + +EELS and Cathodoluminescence + +Peels = 1.4966870698E-02 +Pcl = 9.2718244188E-04 diff --git a/examples/EELS-sphere/scan/56.25_56.25/log b/examples/EELS-sphere/scan/56.25_56.25/log new file mode 100644 index 00000000..d2c420c3 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_56.25/log @@ -0,0 +1,183 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/56.25_56.25 -beam electron 100 56.25 56.25 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (56.25,56.25,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9187039149E-01 + progress = 0.208130 +RE_002 = 7.9276447504E-01 - progress =-0.001129 +RE_003 = 7.3562057657E-01 + progress = 0.072082 +RE_004 = 7.2238251104E-01 + progress = 0.017996 +RE_005 = 6.7588233890E-01 + progress = 0.064371 +RE_006 = 5.9892901586E-01 + progress = 0.113856 +RE_007 = 5.3548053742E-01 + progress = 0.105937 +RE_008 = 5.0674054405E-01 + progress = 0.053671 +RE_009 = 4.9225313401E-01 + progress = 0.028589 +RE_010 = 4.7032260280E-01 + progress = 0.044551 +RE_011 = 4.6974896503E-01 + progress = 0.001220 +RE_012 = 4.3856397022E-01 + progress = 0.066387 +RE_013 = 4.0216236989E-01 + progress = 0.083002 +RE_014 = 3.2788061495E-01 + progress = 0.184706 +RE_015 = 3.1511823714E-01 + progress = 0.038924 +RE_016 = 3.2362673577E-01 - progress =-0.027001 +RE_017 = 3.1831786038E-01 -+ progress = 0.016404 +RE_018 = 3.0705464940E-01 + progress = 0.035384 +RE_019 = 2.7733427690E-01 + progress = 0.096792 +RE_020 = 2.2660126415E-01 + progress = 0.182931 +RE_021 = 2.0897943393E-01 + progress = 0.077766 +RE_022 = 2.0237752527E-01 + progress = 0.031591 +RE_023 = 1.9611741707E-01 + progress = 0.030933 +RE_024 = 1.8616614325E-01 + progress = 0.050741 +RE_025 = 1.7508195134E-01 + progress = 0.059539 +RE_026 = 1.6372695069E-01 + progress = 0.064855 +RE_027 = 1.5924840658E-01 + progress = 0.027354 +RE_028 = 1.5826476229E-01 + progress = 0.006177 +RE_029 = 1.5535267327E-01 + progress = 0.018400 +RE_030 = 1.5009300272E-01 + progress = 0.033856 +RE_031 = 1.3657332297E-01 + progress = 0.090075 +RE_032 = 1.0717147003E-01 + progress = 0.215283 +RE_033 = 1.0552554789E-01 + progress = 0.015358 +RE_034 = 9.9207088103E-02 + progress = 0.059876 +RE_035 = 9.5880019386E-02 + progress = 0.033537 +RE_036 = 6.0447026824E-02 + progress = 0.369556 +RE_037 = 5.9427527530E-02 + progress = 0.016866 +RE_038 = 3.8585827336E-02 + progress = 0.350708 +RE_039 = 3.5845220697E-02 + progress = 0.071026 +RE_040 = 3.6988896060E-02 - progress =-0.031906 +RE_041 = 3.0412701099E-02 + progress = 0.177788 +RE_042 = 2.0629596815E-02 + progress = 0.321678 +RE_043 = 2.1906849554E-02 - progress =-0.061914 +RE_044 = 2.0044196515E-02 + progress = 0.085026 +RE_045 = 1.8056532837E-02 + progress = 0.099164 +RE_046 = 1.7760388534E-02 + progress = 0.016401 +RE_047 = 1.7047184616E-02 + progress = 0.040157 +RE_048 = 1.5586129886E-02 + progress = 0.085707 +RE_049 = 1.5569505628E-02 + progress = 0.001067 +RE_050 = 1.2700882789E-02 + progress = 0.184246 +RE_051 = 1.2900846123E-02 - progress =-0.015744 +RE_052 = 1.3216928376E-02 - progress =-0.024501 +RE_053 = 1.2937807521E-02 -+ progress = 0.021118 +RE_054 = 1.1888174261E-02 + progress = 0.081129 +RE_055 = 9.9307622201E-03 + progress = 0.164652 +RE_056 = 9.7938087199E-03 + progress = 0.013791 +RE_057 = 8.9047883189E-03 + progress = 0.090774 +RE_058 = 9.1519136770E-03 - progress =-0.027752 +RE_059 = 9.3546453249E-03 - progress =-0.022152 +RE_060 = 9.6391385851E-03 - progress =-0.030412 +RE_061 = 9.9266193489E-03 - progress =-0.029824 +RE_062 = 1.0023778519E-02 - progress =-0.009788 +RE_063 = 1.0414095493E-02 - progress =-0.038939 +RE_064 = 1.0397908331E-02 -+ progress = 0.001554 +RE_065 = 1.0164998665E-02 -+ progress = 0.022400 +RE_066 = 7.4902070781E-03 + progress = 0.263137 +RE_067 = 6.8795419750E-03 + progress = 0.081528 +RE_068 = 5.7805914590E-03 + progress = 0.159742 +RE_069 = 4.7949530379E-03 + progress = 0.170508 +RE_070 = 4.2266498849E-03 + progress = 0.118521 +RE_071 = 4.0115362785E-03 + progress = 0.050895 +RE_072 = 3.8296313367E-03 + progress = 0.045345 +RE_073 = 3.5299337534E-03 + progress = 0.078258 +RE_074 = 3.2423978885E-03 + progress = 0.081456 +RE_075 = 2.5100144624E-03 + progress = 0.225877 +RE_076 = 2.2655265965E-03 + progress = 0.097405 +RE_077 = 2.0883269918E-03 + progress = 0.078216 +RE_078 = 1.9187086336E-03 + progress = 0.081222 +RE_079 = 1.3573568472E-03 + progress = 0.292567 +RE_080 = 1.2922525443E-03 + progress = 0.047964 +RE_081 = 7.8994818731E-04 + progress = 0.388704 +RE_082 = 6.9356830844E-04 + progress = 0.122008 +RE_083 = 5.9390263737E-04 + progress = 0.143700 +RE_084 = 5.4613342144E-04 + progress = 0.080433 +RE_085 = 4.7415281074E-04 + progress = 0.131800 +RE_086 = 4.4582318726E-04 + progress = 0.059748 +RE_087 = 4.0682882767E-04 + progress = 0.087466 +RE_088 = 3.5498597730E-04 + progress = 0.127432 +RE_089 = 3.3097360302E-04 + progress = 0.067643 +RE_090 = 3.2200147429E-04 + progress = 0.027108 +RE_091 = 3.0717776200E-04 + progress = 0.046036 +RE_092 = 2.9367079665E-04 + progress = 0.043971 +RE_093 = 2.8469351754E-04 + progress = 0.030569 +RE_094 = 2.6821548660E-04 + progress = 0.057880 +RE_095 = 2.6663133095E-04 + progress = 0.005906 +RE_096 = 2.4861646055E-04 + progress = 0.067565 +RE_097 = 2.0998790103E-04 + progress = 0.155374 +RE_098 = 2.0645506489E-04 + progress = 0.016824 +RE_099 = 1.5941710967E-04 + progress = 0.227836 +RE_100 = 1.4773086231E-04 + progress = 0.073306 +RE_101 = 1.4931753411E-04 - progress =-0.010740 +RE_102 = 7.8541204314E-05 + progress = 0.473999 +RE_103 = 7.3026134378E-05 + progress = 0.070219 +RE_104 = 5.6383736473E-05 + progress = 0.227896 +RE_105 = 5.1701238532E-05 + progress = 0.083047 +RE_106 = 4.6921416509E-05 + progress = 0.092451 +RE_107 = 3.7479916068E-05 + progress = 0.201219 +RE_108 = 3.6837161716E-05 + progress = 0.017149 +RE_109 = 3.6645342132E-05 + progress = 0.005207 +RE_110 = 3.3550159823E-05 + progress = 0.084463 +RE_111 = 2.8291094807E-05 + progress = 0.156752 +RE_112 = 2.3413917418E-05 + progress = 0.172393 +RE_113 = 2.3829476021E-05 - progress =-0.017748 +RE_114 = 1.5759969509E-05 + progress = 0.338635 +RE_115 = 1.5046155401E-05 + progress = 0.045293 +RE_116 = 1.4280833459E-05 + progress = 0.050865 +RE_117 = 1.2602334649E-05 + progress = 0.117535 +RE_118 = 1.2002853168E-05 + progress = 0.047569 +RE_119 = 1.0441537659E-05 + progress = 0.130079 +RE_120 = 9.8519988778E-06 + progress = 0.056461 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 120 +Total number of matrix-vector products: 120 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4824 +--Everything below is processor times-- +Total time: 0.4743 + Initialization time: 0.1137 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1065 + make particle: 0.0002 + Internal fields: 0.3598 + one solution: 0.3598 + matvec products: 0.3399 + incident beam: 0.0016 + init solver: 0.0027 + one iteration: 0.0034 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/56.25_65.625/CrossSec-Y b/examples/EELS-sphere/scan/56.25_65.625/CrossSec-Y new file mode 100644 index 00000000..8ddaacfd --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_65.625/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.448561554e-24 +Qext = 1.932704104e-28 +Cabs = 3.179528052e-24 +Qabs = 1.781927572e-28 +Cenh = 3.4485615535E-24 +Crad = 2.6903350119E-25 + +EELS and Cathodoluminescence + +Peels = 6.8979538870E-03 +Pcl = 5.3813181422E-04 diff --git a/examples/EELS-sphere/scan/56.25_65.625/log b/examples/EELS-sphere/scan/56.25_65.625/log new file mode 100644 index 00000000..36bc263d --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_65.625/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/56.25_65.625 -beam electron 100 56.25 65.625 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (56.25,65.625,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.4231164429E-01 + progress = 0.157688 +RE_002 = 8.5929803455E-01 - progress =-0.020166 +RE_003 = 7.1461457504E-01 + progress = 0.168374 +RE_004 = 7.1346881996E-01 + progress = 0.001603 +RE_005 = 7.1651675964E-01 - progress =-0.004272 +RE_006 = 6.3146859790E-01 + progress = 0.118697 +RE_007 = 6.2905286882E-01 + progress = 0.003826 +RE_008 = 5.4485036444E-01 + progress = 0.133856 +RE_009 = 5.2744771157E-01 + progress = 0.031940 +RE_010 = 4.8809573378E-01 + progress = 0.074608 +RE_011 = 4.7443159382E-01 + progress = 0.027995 +RE_012 = 3.7059022059E-01 + progress = 0.218875 +RE_013 = 3.4127110321E-01 + progress = 0.079115 +RE_014 = 3.1122828302E-01 + progress = 0.088032 +RE_015 = 3.1261135288E-01 - progress =-0.004444 +RE_016 = 3.1926993824E-01 - progress =-0.021300 +RE_017 = 3.2509126963E-01 - progress =-0.018233 +RE_018 = 3.2712102225E-01 - progress =-0.006244 +RE_019 = 3.1368346795E-01 -+ progress = 0.041078 +RE_020 = 3.0051257890E-01 + progress = 0.041988 +RE_021 = 2.6110273901E-01 + progress = 0.131142 +RE_022 = 2.4350049491E-01 + progress = 0.067415 +RE_023 = 2.2799707441E-01 + progress = 0.063669 +RE_024 = 2.0263986419E-01 + progress = 0.111217 +RE_025 = 1.7134317504E-01 + progress = 0.154445 +RE_026 = 1.2803113706E-01 + progress = 0.252779 +RE_027 = 1.1958248395E-01 + progress = 0.065989 +RE_028 = 1.0501236591E-01 + progress = 0.121842 +RE_029 = 9.7392804987E-02 + progress = 0.072559 +RE_030 = 9.8591383749E-02 - progress =-0.012307 +RE_031 = 9.8414421767E-02 -+ progress = 0.001795 +RE_032 = 9.4870610035E-02 + progress = 0.036009 +RE_033 = 9.6300459209E-02 - progress =-0.015072 +RE_034 = 8.1298742708E-02 + progress = 0.155780 +RE_035 = 7.9434740153E-02 + progress = 0.022928 +RE_036 = 5.1773595549E-02 + progress = 0.348225 +RE_037 = 4.3649157432E-02 + progress = 0.156922 +RE_038 = 4.2884820288E-02 + progress = 0.017511 +RE_039 = 4.1868690415E-02 + progress = 0.023694 +RE_040 = 3.9992707325E-02 + progress = 0.044806 +RE_041 = 3.9473294571E-02 + progress = 0.012988 +RE_042 = 3.6792200261E-02 + progress = 0.067922 +RE_043 = 3.4887177276E-02 + progress = 0.051778 +RE_044 = 3.3239866381E-02 + progress = 0.047218 +RE_045 = 3.2862988870E-02 + progress = 0.011338 +RE_046 = 3.2104167522E-02 + progress = 0.023090 +RE_047 = 2.8403133852E-02 + progress = 0.115282 +RE_048 = 2.0736043360E-02 + progress = 0.269938 +RE_049 = 1.6986420674E-02 + progress = 0.180826 +RE_050 = 1.3473307554E-02 + progress = 0.206819 +RE_051 = 1.2101376674E-02 + progress = 0.101826 +RE_052 = 1.1795929412E-02 + progress = 0.025241 +RE_053 = 1.0205006069E-02 + progress = 0.134871 +RE_054 = 1.0094840470E-02 + progress = 0.010795 +RE_055 = 8.7638481766E-03 + progress = 0.131849 +RE_056 = 8.3641368311E-03 + progress = 0.045609 +RE_057 = 8.2918078230E-03 + progress = 0.008648 +RE_058 = 8.0435785786E-03 + progress = 0.029937 +RE_059 = 8.0284683768E-03 + progress = 0.001879 +RE_060 = 7.9756259031E-03 + progress = 0.006582 +RE_061 = 7.0501284445E-03 + progress = 0.116041 +RE_062 = 5.2953011641E-03 + progress = 0.248907 +RE_063 = 4.5736376467E-03 + progress = 0.136284 +RE_064 = 4.4190710586E-03 + progress = 0.033795 +RE_065 = 4.4485093754E-03 - progress =-0.006662 +RE_066 = 3.7327878226E-03 + progress = 0.160890 +RE_067 = 3.1638801647E-03 + progress = 0.152408 +RE_068 = 2.8450172332E-03 + progress = 0.100782 +RE_069 = 2.4009447938E-03 + progress = 0.156088 +RE_070 = 2.0435966158E-03 + progress = 0.148836 +RE_071 = 2.0191764577E-03 + progress = 0.011950 +RE_072 = 1.9313821326E-03 + progress = 0.043480 +RE_073 = 1.9224348078E-03 + progress = 0.004633 +RE_074 = 1.6070346933E-03 + progress = 0.164063 +RE_075 = 1.5635101624E-03 + progress = 0.027084 +RE_076 = 1.3818454024E-03 + progress = 0.116190 +RE_077 = 1.2678419834E-03 + progress = 0.082501 +RE_078 = 1.2557566258E-03 + progress = 0.009532 +RE_079 = 1.2171812336E-03 + progress = 0.030719 +RE_080 = 1.2526518128E-03 - progress =-0.029142 +RE_081 = 1.0680273455E-03 + progress = 0.147387 +RE_082 = 9.8290223164E-04 + progress = 0.079703 +RE_083 = 7.5922161651E-04 + progress = 0.227572 +RE_084 = 5.0139954941E-04 + progress = 0.339587 +RE_085 = 4.0627922407E-04 + progress = 0.189710 +RE_086 = 4.0407750370E-04 + progress = 0.005419 +RE_087 = 3.9132982349E-04 + progress = 0.031548 +RE_088 = 3.8458819658E-04 + progress = 0.017227 +RE_089 = 3.6212811500E-04 + progress = 0.058400 +RE_090 = 2.7434493774E-04 + progress = 0.242409 +RE_091 = 2.8597388976E-04 - progress =-0.042388 +RE_092 = 3.0129388860E-04 - progress =-0.053571 +RE_093 = 3.0551840105E-04 - progress =-0.014021 +RE_094 = 2.8893557821E-04 -+ progress = 0.054278 +RE_095 = 2.9685772376E-04 - progress =-0.027418 +RE_096 = 2.2722204967E-04 + progress = 0.234576 +RE_097 = 1.9668225613E-04 + progress = 0.134405 +RE_098 = 1.9567600162E-04 + progress = 0.005116 +RE_099 = 1.8072924301E-04 + progress = 0.076385 +RE_100 = 1.7776120004E-04 + progress = 0.016423 +RE_101 = 1.2477751152E-04 + progress = 0.298061 +RE_102 = 1.1300121915E-04 + progress = 0.094378 +RE_103 = 1.0261912291E-04 + progress = 0.091876 +RE_104 = 6.0392338887E-05 + progress = 0.411490 +RE_105 = 5.7820079659E-05 + progress = 0.042592 +RE_106 = 5.6673640548E-05 + progress = 0.019828 +RE_107 = 4.9159988792E-05 + progress = 0.132578 +RE_108 = 4.7866533245E-05 + progress = 0.026311 +RE_109 = 3.7380878611E-05 + progress = 0.219060 +RE_110 = 3.3237497525E-05 + progress = 0.110842 +RE_111 = 3.2246309772E-05 + progress = 0.029821 +RE_112 = 3.1931086769E-05 + progress = 0.009775 +RE_113 = 3.1194547782E-05 + progress = 0.023067 +RE_114 = 3.1279062524E-05 - progress =-0.002709 +RE_115 = 3.1168268330E-05 + progress = 0.003542 +RE_116 = 3.0587932196E-05 + progress = 0.018619 +RE_117 = 3.0243186662E-05 + progress = 0.011271 +RE_118 = 2.9794596640E-05 + progress = 0.014833 +RE_119 = 2.6959704701E-05 + progress = 0.095148 +RE_120 = 2.6044895379E-05 + progress = 0.033932 +RE_121 = 1.9219850940E-05 + progress = 0.262049 +RE_122 = 1.6470262409E-05 + progress = 0.143060 +RE_123 = 1.2628532109E-05 + progress = 0.233253 +RE_124 = 7.6999843506E-06 + progress = 0.390271 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5223 +--Everything below is processor times-- +Total time: 0.5079 + Initialization time: 0.1241 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.1165 + make particle: 0.0002 + Internal fields: 0.3831 + one solution: 0.3831 + matvec products: 0.3636 + incident beam: 0.0016 + init solver: 0.0034 + one iteration: 0.0033 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/56.25_75.0/CrossSec-Y b/examples/EELS-sphere/scan/56.25_75.0/CrossSec-Y new file mode 100644 index 00000000..d01f6347 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_75.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.844369628e-24 +Qext = 1.033654379e-28 +Cabs = 1.681808007e-24 +Qabs = 9.425487079e-29 +Cenh = 1.8443696284E-24 +Crad = 1.6256162163E-25 + +EELS and Cathodoluminescence + +Peels = 3.6891835769E-03 +Pcl = 3.2516240537E-04 diff --git a/examples/EELS-sphere/scan/56.25_75.0/log b/examples/EELS-sphere/scan/56.25_75.0/log new file mode 100644 index 00000000..5dbaf7d0 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_75.0/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/56.25_75.0 -beam electron 100 56.25 75.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (56.25,75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0406984241E-01 + progress = 0.195930 +RE_002 = 7.8512273593E-01 + progress = 0.023564 +RE_003 = 7.2469808563E-01 + progress = 0.076962 +RE_004 = 6.9774915812E-01 + progress = 0.037186 +RE_005 = 7.1804156092E-01 - progress =-0.029083 +RE_006 = 6.4269184878E-01 + progress = 0.104938 +RE_007 = 6.5114287874E-01 - progress =-0.013149 +RE_008 = 6.0238643357E-01 + progress = 0.074878 +RE_009 = 5.9021422288E-01 + progress = 0.020207 +RE_010 = 5.6527719608E-01 + progress = 0.042251 +RE_011 = 5.6932777269E-01 - progress =-0.007166 +RE_012 = 4.5624336183E-01 + progress = 0.198628 +RE_013 = 4.5697327612E-01 - progress =-0.001600 +RE_014 = 4.5275016994E-01 + progress = 0.009241 +RE_015 = 4.4050743979E-01 + progress = 0.027041 +RE_016 = 4.1798945352E-01 + progress = 0.051118 +RE_017 = 3.5878241535E-01 + progress = 0.141647 +RE_018 = 3.4165046660E-01 + progress = 0.047750 +RE_019 = 3.0941297345E-01 + progress = 0.094358 +RE_020 = 2.9809398088E-01 + progress = 0.036582 +RE_021 = 2.6574107571E-01 + progress = 0.108533 +RE_022 = 2.5811043942E-01 + progress = 0.028715 +RE_023 = 2.3829960702E-01 + progress = 0.076753 +RE_024 = 2.0854031678E-01 + progress = 0.124882 +RE_025 = 2.0137812166E-01 + progress = 0.034344 +RE_026 = 1.2725959349E-01 + progress = 0.368057 +RE_027 = 1.2171554847E-01 + progress = 0.043565 +RE_028 = 1.2515846417E-01 - progress =-0.028287 +RE_029 = 1.3041938649E-01 - progress =-0.042034 +RE_030 = 1.2952300906E-01 -+ progress = 0.006873 +RE_031 = 1.2059241773E-01 + progress = 0.068950 +RE_032 = 1.0734819478E-01 + progress = 0.109826 +RE_033 = 1.0696109556E-01 + progress = 0.003606 +RE_034 = 9.9971718576E-02 + progress = 0.065345 +RE_035 = 9.1309314338E-02 + progress = 0.086649 +RE_036 = 6.8636016886E-02 + progress = 0.248313 +RE_037 = 5.3064222615E-02 + progress = 0.226875 +RE_038 = 4.9621539004E-02 + progress = 0.064878 +RE_039 = 4.7585678291E-02 + progress = 0.041028 +RE_040 = 4.5906897088E-02 + progress = 0.035279 +RE_041 = 4.3576912741E-02 + progress = 0.050755 +RE_042 = 3.9908225648E-02 + progress = 0.084189 +RE_043 = 3.6830175657E-02 + progress = 0.077128 +RE_044 = 3.2345825306E-02 + progress = 0.121758 +RE_045 = 2.9905308604E-02 + progress = 0.075451 +RE_046 = 2.9915548948E-02 - progress =-0.000342 +RE_047 = 2.8802798972E-02 + progress = 0.037196 +RE_048 = 2.1930205736E-02 + progress = 0.238609 +RE_049 = 1.9639239818E-02 + progress = 0.104466 +RE_050 = 1.5766017615E-02 + progress = 0.197219 +RE_051 = 1.5287060822E-02 + progress = 0.030379 +RE_052 = 1.5124386110E-02 + progress = 0.010641 +RE_053 = 1.5188939660E-02 - progress =-0.004268 +RE_054 = 1.4498959745E-02 + progress = 0.045426 +RE_055 = 1.3858375052E-02 + progress = 0.044181 +RE_056 = 1.3560445990E-02 + progress = 0.021498 +RE_057 = 1.0895030176E-02 + progress = 0.196558 +RE_058 = 1.0240974111E-02 + progress = 0.060033 +RE_059 = 9.9631933585E-03 + progress = 0.027124 +RE_060 = 8.6978674887E-03 + progress = 0.127000 +RE_061 = 7.5011181386E-03 + progress = 0.137591 +RE_062 = 6.2537439519E-03 + progress = 0.166292 +RE_063 = 6.4507063703E-03 - progress =-0.031495 +RE_064 = 5.7115254611E-03 + progress = 0.114589 +RE_065 = 4.9464643645E-03 + progress = 0.133950 +RE_066 = 4.8010950733E-03 + progress = 0.029389 +RE_067 = 4.7621870078E-03 + progress = 0.008104 +RE_068 = 4.5912193449E-03 + progress = 0.035901 +RE_069 = 4.5535090973E-03 + progress = 0.008214 +RE_070 = 3.5761011308E-03 + progress = 0.214649 +RE_071 = 2.8019492428E-03 + progress = 0.216479 +RE_072 = 2.4102981354E-03 + progress = 0.139778 +RE_073 = 2.3671113460E-03 + progress = 0.017918 +RE_074 = 2.1767935030E-03 + progress = 0.080401 +RE_075 = 2.0056352699E-03 + progress = 0.078629 +RE_076 = 2.0322188304E-03 - progress =-0.013254 +RE_077 = 1.6468948808E-03 + progress = 0.189608 +RE_078 = 1.6247200945E-03 + progress = 0.013465 +RE_079 = 1.4671223413E-03 + progress = 0.097000 +RE_080 = 1.4565598114E-03 + progress = 0.007199 +RE_081 = 9.7024222980E-04 + progress = 0.333881 +RE_082 = 7.6202693201E-04 + progress = 0.214601 +RE_083 = 7.0522010299E-04 + progress = 0.074547 +RE_084 = 5.3854432863E-04 + progress = 0.236346 +RE_085 = 5.1031465276E-04 + progress = 0.052418 +RE_086 = 5.0693566064E-04 + progress = 0.006621 +RE_087 = 3.8651069535E-04 + progress = 0.237555 +RE_088 = 3.5461561225E-04 + progress = 0.082521 +RE_089 = 3.2415633306E-04 + progress = 0.085894 +RE_090 = 2.6418671166E-04 + progress = 0.185002 +RE_091 = 2.4691290963E-04 + progress = 0.065385 +RE_092 = 2.4699369226E-04 - progress =-0.000327 +RE_093 = 2.4369608962E-04 + progress = 0.013351 +RE_094 = 2.4446131098E-04 - progress =-0.003140 +RE_095 = 2.4519588882E-04 - progress =-0.003005 +RE_096 = 2.3644464308E-04 + progress = 0.035691 +RE_097 = 2.3126080509E-04 + progress = 0.021924 +RE_098 = 1.9733096551E-04 + progress = 0.146717 +RE_099 = 1.6316790418E-04 + progress = 0.173126 +RE_100 = 1.2865730467E-04 + progress = 0.211504 +RE_101 = 1.1025835792E-04 + progress = 0.143007 +RE_102 = 9.2934916671E-05 + progress = 0.157117 +RE_103 = 8.5316354850E-05 + progress = 0.081977 +RE_104 = 8.2704293702E-05 + progress = 0.030616 +RE_105 = 7.2233748356E-05 + progress = 0.126602 +RE_106 = 6.2671850054E-05 + progress = 0.132374 +RE_107 = 5.3756600434E-05 + progress = 0.142253 +RE_108 = 5.3057497065E-05 + progress = 0.013005 +RE_109 = 3.7023451340E-05 + progress = 0.302201 +RE_110 = 3.4813317791E-05 + progress = 0.059696 +RE_111 = 3.0452088950E-05 + progress = 0.125275 +RE_112 = 2.7050265925E-05 + progress = 0.111711 +RE_113 = 2.5113870997E-05 + progress = 0.071585 +RE_114 = 2.5283108978E-05 - progress =-0.006739 +RE_115 = 2.4430411449E-05 + progress = 0.033726 +RE_116 = 2.4898591238E-05 - progress =-0.019164 +RE_117 = 2.4641315224E-05 -+ progress = 0.010333 +RE_118 = 2.4829317806E-05 - progress =-0.007630 +RE_119 = 2.3591786173E-05 + progress = 0.049842 +RE_120 = 2.2093942608E-05 + progress = 0.063490 +RE_121 = 2.2183608623E-05 - progress =-0.004058 +RE_122 = 1.9513810449E-05 + progress = 0.120350 +RE_123 = 1.8775432379E-05 + progress = 0.037839 +RE_124 = 1.8303216806E-05 + progress = 0.025151 +RE_125 = 1.1643697849E-05 + progress = 0.363844 +RE_126 = 9.0538780845E-06 + progress = 0.222422 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5466 +--Everything below is processor times-- +Total time: 0.5288 + Initialization time: 0.1353 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.1280 + make particle: 0.0002 + Internal fields: 0.3929 + one solution: 0.3929 + matvec products: 0.3723 + incident beam: 0.0017 + init solver: 0.0038 + one iteration: 0.0024 + matvec products: 0.0023 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/56.25_84.375/CrossSec-Y b/examples/EELS-sphere/scan/56.25_84.375/CrossSec-Y new file mode 100644 index 00000000..9935263a --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_84.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.02052738e-24 +Qext = 5.719420763e-29 +Cabs = 9.226508244e-25 +Qabs = 5.170883591e-29 +Cenh = 1.0205273798E-24 +Crad = 9.7876555345E-26 + +EELS and Cathodoluminescence + +Peels = 2.0413006110E-03 +Pcl = 1.9577668976E-04 diff --git a/examples/EELS-sphere/scan/56.25_84.375/log b/examples/EELS-sphere/scan/56.25_84.375/log new file mode 100644 index 00000000..1a4e173a --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_84.375/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/56.25_84.375 -beam electron 100 56.25 84.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (56.25,84.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0215731847E-01 + progress = 0.197843 +RE_002 = 7.4934302469E-01 + progress = 0.065840 +RE_003 = 7.6408562980E-01 - progress =-0.019674 +RE_004 = 7.7977698974E-01 - progress =-0.020536 +RE_005 = 8.3012842002E-01 - progress =-0.064572 +RE_006 = 7.9912278775E-01 -+ progress = 0.037350 +RE_007 = 8.2522982524E-01 - progress =-0.032670 +RE_008 = 7.3606440296E-01 + progress = 0.108049 +RE_009 = 6.8674691688E-01 + progress = 0.067002 +RE_010 = 6.2630751281E-01 + progress = 0.088008 +RE_011 = 6.1493468603E-01 + progress = 0.018159 +RE_012 = 5.2011181695E-01 + progress = 0.154200 +RE_013 = 5.3213769633E-01 - progress =-0.023122 +RE_014 = 5.4170288728E-01 - progress =-0.017975 +RE_015 = 4.7673327078E-01 + progress = 0.119936 +RE_016 = 4.5493632103E-01 + progress = 0.045721 +RE_017 = 3.8650900003E-01 + progress = 0.150411 +RE_018 = 3.6095592637E-01 + progress = 0.066112 +RE_019 = 3.1180335300E-01 + progress = 0.136173 +RE_020 = 2.9474716767E-01 + progress = 0.054702 +RE_021 = 2.4333812828E-01 + progress = 0.174417 +RE_022 = 2.3120481431E-01 + progress = 0.049862 +RE_023 = 2.2023614434E-01 + progress = 0.047441 +RE_024 = 2.0338330284E-01 + progress = 0.076522 +RE_025 = 1.9208536697E-01 + progress = 0.055550 +RE_026 = 1.5171278340E-01 + progress = 0.210180 +RE_027 = 1.4735737943E-01 + progress = 0.028708 +RE_028 = 1.1317677072E-01 + progress = 0.231957 +RE_029 = 9.8663221675E-02 + progress = 0.128238 +RE_030 = 1.0315417378E-01 - progress =-0.045518 +RE_031 = 8.2837006309E-02 + progress = 0.196959 +RE_032 = 8.1875425049E-02 + progress = 0.011608 +RE_033 = 8.0357210543E-02 + progress = 0.018543 +RE_034 = 7.1416821503E-02 + progress = 0.111258 +RE_035 = 6.9394523510E-02 + progress = 0.028317 +RE_036 = 4.7224361259E-02 + progress = 0.319480 +RE_037 = 3.9740984283E-02 + progress = 0.158464 +RE_038 = 3.7217144610E-02 + progress = 0.063507 +RE_039 = 3.7765672152E-02 - progress =-0.014739 +RE_040 = 3.6632372095E-02 + progress = 0.030009 +RE_041 = 3.5513905745E-02 + progress = 0.030532 +RE_042 = 3.3079033683E-02 + progress = 0.068561 +RE_043 = 3.0811542763E-02 + progress = 0.068548 +RE_044 = 2.4409632336E-02 + progress = 0.207776 +RE_045 = 2.1390152441E-02 + progress = 0.123700 +RE_046 = 1.9200206811E-02 + progress = 0.102381 +RE_047 = 1.6587945924E-02 + progress = 0.136054 +RE_048 = 1.3856130488E-02 + progress = 0.164687 +RE_049 = 1.3184138908E-02 + progress = 0.048498 +RE_050 = 1.1732771688E-02 + progress = 0.110084 +RE_051 = 1.0721942981E-02 + progress = 0.086154 +RE_052 = 9.1428536805E-03 + progress = 0.147276 +RE_053 = 7.9598178418E-03 + progress = 0.129395 +RE_054 = 6.9383633433E-03 + progress = 0.128326 +RE_055 = 7.0197372510E-03 - progress =-0.011728 +RE_056 = 7.0359095408E-03 - progress =-0.002304 +RE_057 = 6.2970945133E-03 + progress = 0.105006 +RE_058 = 5.9812352771E-03 + progress = 0.050160 +RE_059 = 4.9023189023E-03 + progress = 0.180384 +RE_060 = 4.5581365558E-03 + progress = 0.070208 +RE_061 = 4.0258171597E-03 + progress = 0.116784 +RE_062 = 2.8556980474E-03 + progress = 0.290654 +RE_063 = 2.9105679083E-03 - progress =-0.019214 +RE_064 = 2.7542499013E-03 + progress = 0.053707 +RE_065 = 2.7807884900E-03 - progress =-0.009636 +RE_066 = 2.6619344898E-03 + progress = 0.042741 +RE_067 = 2.6403118246E-03 + progress = 0.008123 +RE_068 = 2.4103347597E-03 + progress = 0.087102 +RE_069 = 2.2579824659E-03 + progress = 0.063208 +RE_070 = 2.1191424769E-03 + progress = 0.061489 +RE_071 = 2.0162396217E-03 + progress = 0.048559 +RE_072 = 1.9447921821E-03 + progress = 0.035436 +RE_073 = 1.7242010424E-03 + progress = 0.113427 +RE_074 = 1.7107994651E-03 + progress = 0.007773 +RE_075 = 1.4709040255E-03 + progress = 0.140224 +RE_076 = 1.3779217865E-03 + progress = 0.063214 +RE_077 = 1.2414920470E-03 + progress = 0.099011 +RE_078 = 1.0709103955E-03 + progress = 0.137401 +RE_079 = 9.2531621992E-04 + progress = 0.135954 +RE_080 = 9.3505810874E-04 - progress =-0.010528 +RE_081 = 7.7198368630E-04 + progress = 0.174400 +RE_082 = 5.7960844929E-04 + progress = 0.249196 +RE_083 = 5.4903183941E-04 + progress = 0.052754 +RE_084 = 4.0597972055E-04 + progress = 0.260553 +RE_085 = 3.5480407720E-04 + progress = 0.126055 +RE_086 = 3.1387636307E-04 + progress = 0.115353 +RE_087 = 2.9012729098E-04 + progress = 0.075664 +RE_088 = 2.7431132752E-04 + progress = 0.054514 +RE_089 = 2.2471890730E-04 + progress = 0.180789 +RE_090 = 1.7541826019E-04 + progress = 0.219388 +RE_091 = 1.6877898433E-04 + progress = 0.037848 +RE_092 = 1.4278725132E-04 + progress = 0.153999 +RE_093 = 1.3129078202E-04 + progress = 0.080515 +RE_094 = 1.1554446235E-04 + progress = 0.119935 +RE_095 = 1.1580793253E-04 - progress =-0.002280 +RE_096 = 1.0994995064E-04 + progress = 0.050584 +RE_097 = 9.2396704777E-05 + progress = 0.159648 +RE_098 = 9.0845716069E-05 + progress = 0.016786 +RE_099 = 8.0087311820E-05 + progress = 0.118425 +RE_100 = 7.3869352093E-05 + progress = 0.077640 +RE_101 = 6.3709610406E-05 + progress = 0.137537 +RE_102 = 6.3316070033E-05 + progress = 0.006177 +RE_103 = 6.2739572668E-05 + progress = 0.009105 +RE_104 = 6.1682660020E-05 + progress = 0.016846 +RE_105 = 6.1963084367E-05 - progress =-0.004546 +RE_106 = 6.2314873902E-05 - progress =-0.005677 +RE_107 = 6.2684338332E-05 - progress =-0.005929 +RE_108 = 5.8419968754E-05 + progress = 0.068029 +RE_109 = 5.2172604128E-05 + progress = 0.106939 +RE_110 = 4.9868109305E-05 + progress = 0.044171 +RE_111 = 4.4475740500E-05 + progress = 0.108133 +RE_112 = 3.9069149595E-05 + progress = 0.121563 +RE_113 = 3.3413145257E-05 + progress = 0.144769 +RE_114 = 3.2111325808E-05 + progress = 0.038961 +RE_115 = 2.8081328271E-05 + progress = 0.125501 +RE_116 = 2.4696366302E-05 + progress = 0.120541 +RE_117 = 2.3824474562E-05 + progress = 0.035304 +RE_118 = 2.3010786623E-05 + progress = 0.034153 +RE_119 = 2.3256126131E-05 - progress =-0.010662 +RE_120 = 2.0781413810E-05 + progress = 0.106411 +RE_121 = 1.8337843760E-05 + progress = 0.117584 +RE_122 = 1.8358158915E-05 - progress =-0.001108 +RE_123 = 1.3952565534E-05 + progress = 0.239980 +RE_124 = 1.2268479719E-05 + progress = 0.120701 +RE_125 = 1.2099222326E-05 + progress = 0.013796 +RE_126 = 8.5104371067E-06 + progress = 0.296613 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5344 +--Everything below is processor times-- +Total time: 0.4817 + Initialization time: 0.0979 + init interaction: 0.0000 + init Dmatrix: 0.0060 + FFT setup: 0.0913 + make particle: 0.0001 + Internal fields: 0.3830 + one solution: 0.3830 + matvec products: 0.3637 + incident beam: 0.0013 + init solver: 0.0025 + one iteration: 0.0035 + matvec products: 0.0034 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/56.25_9.375/CrossSec-Y b/examples/EELS-sphere/scan/56.25_9.375/CrossSec-Y new file mode 100644 index 00000000..7f9ccf22 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_9.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.147869945e-23 +Qext = 6.433096577e-28 +Cabs = 1.080770786e-23 +Qabs = 6.057047556e-28 +Cenh = 1.1478699445E-23 +Crad = 6.7099158754E-25 + +EELS and Cathodoluminescence + +Peels = 2.2960164180E-02 +Pcl = 1.3421448211E-03 diff --git a/examples/EELS-sphere/scan/56.25_9.375/log b/examples/EELS-sphere/scan/56.25_9.375/log new file mode 100644 index 00000000..12ff8ef6 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_9.375/log @@ -0,0 +1,178 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/56.25_9.375 -beam electron 100 56.25 9.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (56.25,9.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0420057505E+00 - progress =-0.042006 +RE_002 = 9.4761060456E-01 + progress = 0.090590 +RE_003 = 8.7722199273E-01 + progress = 0.074280 +RE_004 = 6.5881247145E-01 + progress = 0.248979 +RE_005 = 6.0080216722E-01 + progress = 0.088053 +RE_006 = 4.5457636726E-01 + progress = 0.243384 +RE_007 = 3.6647619299E-01 + progress = 0.193807 +RE_008 = 2.9563314412E-01 + progress = 0.193309 +RE_009 = 2.7900358211E-01 + progress = 0.056251 +RE_010 = 2.6467351335E-01 + progress = 0.051362 +RE_011 = 2.6108218657E-01 + progress = 0.013569 +RE_012 = 2.4373812426E-01 + progress = 0.066431 +RE_013 = 2.3379414914E-01 + progress = 0.040798 +RE_014 = 1.8467348216E-01 + progress = 0.210102 +RE_015 = 1.5254641785E-01 + progress = 0.173967 +RE_016 = 1.3372634265E-01 + progress = 0.123373 +RE_017 = 1.3115688117E-01 + progress = 0.019214 +RE_018 = 1.2478932834E-01 + progress = 0.048549 +RE_019 = 1.1592982176E-01 + progress = 0.070996 +RE_020 = 9.2982959844E-02 + progress = 0.197938 +RE_021 = 9.1433092778E-02 + progress = 0.016668 +RE_022 = 8.6237792463E-02 + progress = 0.056821 +RE_023 = 7.4205125061E-02 + progress = 0.139529 +RE_024 = 6.7463646603E-02 + progress = 0.090849 +RE_025 = 6.3779639765E-02 + progress = 0.054607 +RE_026 = 6.1702903673E-02 + progress = 0.032561 +RE_027 = 5.5219495399E-02 + progress = 0.105075 +RE_028 = 4.9755533850E-02 + progress = 0.098950 +RE_029 = 4.8164560626E-02 + progress = 0.031976 +RE_030 = 4.7543124283E-02 + progress = 0.012902 +RE_031 = 4.4631362428E-02 + progress = 0.061245 +RE_032 = 3.8746308409E-02 + progress = 0.131859 +RE_033 = 3.6847196582E-02 + progress = 0.049014 +RE_034 = 3.6271540724E-02 + progress = 0.015623 +RE_035 = 3.5865194921E-02 + progress = 0.011203 +RE_036 = 3.3013805099E-02 + progress = 0.079503 +RE_037 = 2.8840587142E-02 + progress = 0.126408 +RE_038 = 2.8606252862E-02 + progress = 0.008125 +RE_039 = 2.7536629890E-02 + progress = 0.037391 +RE_040 = 2.5911804769E-02 + progress = 0.059006 +RE_041 = 1.9453905499E-02 + progress = 0.249226 +RE_042 = 1.8980873559E-02 + progress = 0.024316 +RE_043 = 1.8380112235E-02 + progress = 0.031651 +RE_044 = 1.5113128234E-02 + progress = 0.177746 +RE_045 = 1.4406812912E-02 + progress = 0.046735 +RE_046 = 1.3629081935E-02 + progress = 0.053984 +RE_047 = 1.3871634722E-02 - progress =-0.017797 +RE_048 = 1.2552488755E-02 + progress = 0.095097 +RE_049 = 7.9266608156E-03 + progress = 0.368519 +RE_050 = 7.1027842108E-03 + progress = 0.103937 +RE_051 = 5.5318367734E-03 + progress = 0.221173 +RE_052 = 5.6766874181E-03 - progress =-0.026185 +RE_053 = 4.5931743425E-03 + progress = 0.190871 +RE_054 = 3.7122588819E-03 + progress = 0.191788 +RE_055 = 2.9985767710E-03 + progress = 0.192250 +RE_056 = 2.8044045215E-03 + progress = 0.064755 +RE_057 = 2.3368101261E-03 + progress = 0.166736 +RE_058 = 2.1148854858E-03 + progress = 0.094969 +RE_059 = 1.8778848650E-03 + progress = 0.112063 +RE_060 = 1.7919468922E-03 + progress = 0.045763 +RE_061 = 1.6446345603E-03 + progress = 0.082208 +RE_062 = 1.5793183723E-03 + progress = 0.039715 +RE_063 = 1.5607101454E-03 + progress = 0.011782 +RE_064 = 1.5682972319E-03 - progress =-0.004861 +RE_065 = 1.3201748101E-03 + progress = 0.158211 +RE_066 = 1.1039339443E-03 + progress = 0.163797 +RE_067 = 1.0395722508E-03 + progress = 0.058302 +RE_068 = 8.6992876005E-04 + progress = 0.163186 +RE_069 = 7.3272801523E-04 + progress = 0.157715 +RE_070 = 6.7358466156E-04 + progress = 0.080717 +RE_071 = 5.9997159025E-04 + progress = 0.109286 +RE_072 = 5.3127149596E-04 + progress = 0.114506 +RE_073 = 4.8651181558E-04 + progress = 0.084250 +RE_074 = 4.5191338244E-04 + progress = 0.071115 +RE_075 = 3.8810158671E-04 + progress = 0.141204 +RE_076 = 3.4804666808E-04 + progress = 0.103207 +RE_077 = 3.2227679528E-04 + progress = 0.074041 +RE_078 = 3.0583922273E-04 + progress = 0.051005 +RE_079 = 2.6709472546E-04 + progress = 0.126683 +RE_080 = 2.3969823611E-04 + progress = 0.102572 +RE_081 = 2.2679817508E-04 + progress = 0.053818 +RE_082 = 2.0904095692E-04 + progress = 0.078295 +RE_083 = 1.8887343800E-04 + progress = 0.096476 +RE_084 = 1.7247605435E-04 + progress = 0.086817 +RE_085 = 1.6359268501E-04 + progress = 0.051505 +RE_086 = 1.5787004390E-04 + progress = 0.034981 +RE_087 = 1.4464389386E-04 + progress = 0.083779 +RE_088 = 1.3897319287E-04 + progress = 0.039205 +RE_089 = 1.3262496879E-04 + progress = 0.045679 +RE_090 = 1.2702537063E-04 + progress = 0.042221 +RE_091 = 1.1974105474E-04 + progress = 0.057345 +RE_092 = 1.1771038533E-04 + progress = 0.016959 +RE_093 = 1.1478332058E-04 + progress = 0.024867 +RE_094 = 1.1489492691E-04 - progress =-0.000972 +RE_095 = 1.1435155713E-04 + progress = 0.004729 +RE_096 = 1.1441887249E-04 - progress =-0.000589 +RE_097 = 1.0841229574E-04 + progress = 0.052496 +RE_098 = 1.0633680480E-04 + progress = 0.019144 +RE_099 = 9.0454411103E-05 + progress = 0.149359 +RE_100 = 7.9220277084E-05 + progress = 0.124197 +RE_101 = 7.1064454845E-05 + progress = 0.102951 +RE_102 = 6.7100752083E-05 + progress = 0.055776 +RE_103 = 4.7953589277E-05 + progress = 0.285349 +RE_104 = 4.3334526392E-05 + progress = 0.096324 +RE_105 = 3.2812109648E-05 + progress = 0.242818 +RE_106 = 2.7451111220E-05 + progress = 0.163385 +RE_107 = 2.2243388742E-05 + progress = 0.189709 +RE_108 = 2.0834636681E-05 + progress = 0.063334 +RE_109 = 1.8168928123E-05 + progress = 0.127946 +RE_110 = 1.7432669767E-05 + progress = 0.040523 +RE_111 = 1.7350380630E-05 + progress = 0.004720 +RE_112 = 1.6934797635E-05 + progress = 0.023952 +RE_113 = 1.3600099333E-05 + progress = 0.196914 +RE_114 = 1.0802155951E-05 + progress = 0.205730 +RE_115 = 8.7389951372E-06 + progress = 0.190995 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 115 +Total number of matrix-vector products: 115 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4837 +--Everything below is processor times-- +Total time: 0.4802 + Initialization time: 0.1188 + init interaction: 0.0000 + init Dmatrix: 0.0047 + FFT setup: 0.1133 + make particle: 0.0002 + Internal fields: 0.3605 + one solution: 0.3605 + matvec products: 0.3420 + incident beam: 0.0014 + init solver: 0.0035 + one iteration: 0.0039 + matvec products: 0.0037 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/56.25_93.75/CrossSec-Y b/examples/EELS-sphere/scan/56.25_93.75/CrossSec-Y new file mode 100644 index 00000000..9399dc9b --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_93.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 5.748770193e-25 +Qext = 3.221827875e-29 +Cabs = 5.162595513e-25 +Qabs = 2.893313453e-29 +Cenh = 5.7487701926E-25 +Crad = 5.8617467937E-26 + +EELS and Cathodoluminescence + +Peels = 1.1498925300E-03 +Pcl = 1.1724905719E-04 diff --git a/examples/EELS-sphere/scan/56.25_93.75/log b/examples/EELS-sphere/scan/56.25_93.75/log new file mode 100644 index 00000000..74b090e1 --- /dev/null +++ b/examples/EELS-sphere/scan/56.25_93.75/log @@ -0,0 +1,190 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/56.25_93.75 -beam electron 100 56.25 93.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (56.25,93.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0088118206E-01 + progress = 0.199119 +RE_002 = 7.3092386851E-01 + progress = 0.087350 +RE_003 = 7.7352110990E-01 - progress =-0.058279 +RE_004 = 7.1963639738E-01 + progress = 0.069662 +RE_005 = 7.1471186445E-01 + progress = 0.006843 +RE_006 = 7.4614716380E-01 - progress =-0.043983 +RE_007 = 7.5692964875E-01 - progress =-0.014451 +RE_008 = 7.7596361980E-01 - progress =-0.025146 +RE_009 = 7.9943916203E-01 - progress =-0.030253 +RE_010 = 6.3922874767E-01 + progress = 0.200404 +RE_011 = 6.3488834672E-01 + progress = 0.006790 +RE_012 = 5.4418845362E-01 + progress = 0.142860 +RE_013 = 5.3579227953E-01 + progress = 0.015429 +RE_014 = 5.4224459934E-01 - progress =-0.012043 +RE_015 = 4.5574745609E-01 + progress = 0.159517 +RE_016 = 4.4994736464E-01 + progress = 0.012727 +RE_017 = 3.5306940737E-01 + progress = 0.215310 +RE_018 = 3.2566780530E-01 + progress = 0.077610 +RE_019 = 2.8984101804E-01 + progress = 0.110010 +RE_020 = 2.8834556837E-01 + progress = 0.005160 +RE_021 = 1.9763936786E-01 + progress = 0.314575 +RE_022 = 1.9661636747E-01 + progress = 0.005176 +RE_023 = 1.7329439631E-01 + progress = 0.118617 +RE_024 = 1.6150820665E-01 + progress = 0.068013 +RE_025 = 1.4333761232E-01 + progress = 0.112506 +RE_026 = 1.2238300131E-01 + progress = 0.146191 +RE_027 = 1.1633646698E-01 + progress = 0.049407 +RE_028 = 9.6603350853E-02 + progress = 0.169621 +RE_029 = 9.8867122710E-02 - progress =-0.023434 +RE_030 = 1.0177224742E-01 - progress =-0.029384 +RE_031 = 9.0771171432E-02 + progress = 0.108095 +RE_032 = 8.5619964826E-02 + progress = 0.056749 +RE_033 = 7.3626006619E-02 + progress = 0.140084 +RE_034 = 6.2641040532E-02 + progress = 0.149200 +RE_035 = 6.0685977932E-02 + progress = 0.031211 +RE_036 = 6.0224639605E-02 + progress = 0.007602 +RE_037 = 4.5545234560E-02 + progress = 0.243744 +RE_038 = 4.5805417102E-02 - progress =-0.005713 +RE_039 = 3.2931816586E-02 + progress = 0.281050 +RE_040 = 2.5955966034E-02 + progress = 0.211827 +RE_041 = 2.3874688442E-02 + progress = 0.080185 +RE_042 = 1.9926063561E-02 + progress = 0.165390 +RE_043 = 1.8269256494E-02 + progress = 0.083148 +RE_044 = 1.5288421321E-02 + progress = 0.163161 +RE_045 = 1.4371839844E-02 + progress = 0.059953 +RE_046 = 1.2843891109E-02 + progress = 0.106315 +RE_047 = 1.1735219714E-02 + progress = 0.086319 +RE_048 = 1.1516983280E-02 + progress = 0.018597 +RE_049 = 1.0218458626E-02 + progress = 0.112749 +RE_050 = 9.5875431345E-03 + progress = 0.061743 +RE_051 = 9.2098174468E-03 + progress = 0.039398 +RE_052 = 8.7637596658E-03 + progress = 0.048433 +RE_053 = 8.3237168762E-03 + progress = 0.050212 +RE_054 = 8.2639255589E-03 + progress = 0.007183 +RE_055 = 7.9789956694E-03 + progress = 0.034479 +RE_056 = 7.8473475392E-03 + progress = 0.016499 +RE_057 = 8.0769079107E-03 - progress =-0.029253 +RE_058 = 8.3091011000E-03 - progress =-0.028748 +RE_059 = 8.4266066653E-03 - progress =-0.014142 +RE_060 = 7.1780819971E-03 + progress = 0.148165 +RE_061 = 7.1683318094E-03 + progress = 0.001358 +RE_062 = 3.2429081475E-03 + progress = 0.547606 +RE_063 = 3.0737920239E-03 + progress = 0.052150 +RE_064 = 2.9283125446E-03 + progress = 0.047329 +RE_065 = 2.9444808351E-03 - progress =-0.005521 +RE_066 = 2.5345010530E-03 + progress = 0.139237 +RE_067 = 2.4954042272E-03 + progress = 0.015426 +RE_068 = 1.9928128064E-03 + progress = 0.201407 +RE_069 = 1.9555045192E-03 + progress = 0.018721 +RE_070 = 1.2385976345E-03 + progress = 0.366610 +RE_071 = 1.1341092009E-03 + progress = 0.084360 +RE_072 = 1.1650886326E-03 - progress =-0.027316 +RE_073 = 1.0889025746E-03 + progress = 0.065391 +RE_074 = 1.0949574978E-03 - progress =-0.005561 +RE_075 = 9.9564324785E-04 + progress = 0.090701 +RE_076 = 8.9419217726E-04 + progress = 0.101895 +RE_077 = 8.9396272407E-04 + progress = 0.000257 +RE_078 = 8.3082202492E-04 + progress = 0.070630 +RE_079 = 7.2220902240E-04 + progress = 0.130730 +RE_080 = 7.2904476229E-04 - progress =-0.009465 +RE_081 = 5.6506455039E-04 + progress = 0.224925 +RE_082 = 4.6323153026E-04 + progress = 0.180215 +RE_083 = 4.2983615611E-04 + progress = 0.072092 +RE_084 = 3.9815110860E-04 + progress = 0.073714 +RE_085 = 3.5021048417E-04 + progress = 0.120408 +RE_086 = 3.1207563265E-04 + progress = 0.108891 +RE_087 = 3.0439799138E-04 + progress = 0.024602 +RE_088 = 2.3137583388E-04 + progress = 0.239890 +RE_089 = 2.0679600249E-04 + progress = 0.106233 +RE_090 = 2.0540617404E-04 + progress = 0.006721 +RE_091 = 1.7398260923E-04 + progress = 0.152983 +RE_092 = 1.5445512015E-04 + progress = 0.112238 +RE_093 = 1.4559466603E-04 + progress = 0.057366 +RE_094 = 1.3816244127E-04 + progress = 0.051047 +RE_095 = 1.1868935939E-04 + progress = 0.140943 +RE_096 = 1.1378756351E-04 + progress = 0.041299 +RE_097 = 1.0110152498E-04 + progress = 0.111489 +RE_098 = 9.7639658392E-05 + progress = 0.034241 +RE_099 = 8.3823622949E-05 + progress = 0.141500 +RE_100 = 7.5568311433E-05 + progress = 0.098484 +RE_101 = 6.2858876199E-05 + progress = 0.168185 +RE_102 = 5.7343386793E-05 + progress = 0.087744 +RE_103 = 5.1197507837E-05 + progress = 0.107177 +RE_104 = 4.8229503440E-05 + progress = 0.057972 +RE_105 = 4.6238150228E-05 + progress = 0.041289 +RE_106 = 4.4167861924E-05 + progress = 0.044774 +RE_107 = 4.0854314391E-05 + progress = 0.075022 +RE_108 = 3.8842720125E-05 + progress = 0.049238 +RE_109 = 3.9089140908E-05 - progress =-0.006344 +RE_110 = 3.9014434928E-05 -+ progress = 0.001911 +RE_111 = 3.9466949773E-05 - progress =-0.011599 +RE_112 = 4.0240015098E-05 - progress =-0.019588 +RE_113 = 4.1048756472E-05 - progress =-0.020098 +RE_114 = 4.0164329939E-05 -+ progress = 0.021546 +RE_115 = 3.9194240462E-05 -+ progress = 0.024153 +RE_116 = 3.8398029302E-05 + progress = 0.020314 +RE_117 = 3.8381901066E-05 + progress = 0.000420 +RE_118 = 2.1919877642E-05 + progress = 0.428901 +RE_119 = 1.7600953185E-05 + progress = 0.197032 +RE_120 = 1.5581360143E-05 + progress = 0.114743 +RE_121 = 1.3986301695E-05 + progress = 0.102370 +RE_122 = 1.4065588569E-05 - progress =-0.005669 +RE_123 = 1.4297976698E-05 - progress =-0.016522 +RE_124 = 1.3955328944E-05 + progress = 0.023965 +RE_125 = 1.2717894561E-05 + progress = 0.088671 +RE_126 = 1.1465758393E-05 + progress = 0.098455 +RE_127 = 8.2570946130E-06 + progress = 0.279847 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 127 +Total number of matrix-vector products: 127 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.6144 +--Everything below is processor times-- +Total time: 0.5197 + Initialization time: 0.0871 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.0795 + make particle: 0.0002 + Internal fields: 0.4318 + one solution: 0.4318 + matvec products: 0.4096 + incident beam: 0.0017 + init solver: 0.0037 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/65.625_0.0/CrossSec-Y b/examples/EELS-sphere/scan/65.625_0.0/CrossSec-Y new file mode 100644 index 00000000..a6065e75 --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_0.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.533500455e-23 +Qext = 8.594315564e-28 +Cabs = 1.444917554e-23 +Qabs = 8.09786354e-28 +Cenh = 1.5335004553E-23 +Crad = 8.8582900998E-25 + +EELS and Cathodoluminescence + +Peels = 3.0673703405E-02 +Pcl = 1.7718714217E-03 diff --git a/examples/EELS-sphere/scan/65.625_0.0/log b/examples/EELS-sphere/scan/65.625_0.0/log new file mode 100644 index 00000000..c7caf38f --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_0.0/log @@ -0,0 +1,181 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/65.625_0.0 -beam electron 100 65.625 0.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (65.625,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.0247558857E-01 + progress = 0.097524 +RE_002 = 8.0380687527E-01 + progress = 0.109331 +RE_003 = 7.9546124792E-01 + progress = 0.010383 +RE_004 = 6.9615786518E-01 + progress = 0.124837 +RE_005 = 7.0293103266E-01 - progress =-0.009729 +RE_006 = 5.7667638891E-01 + progress = 0.179612 +RE_007 = 4.6928922551E-01 + progress = 0.186217 +RE_008 = 4.6354514472E-01 + progress = 0.012240 +RE_009 = 3.9789425314E-01 + progress = 0.141628 +RE_010 = 3.8991561895E-01 + progress = 0.020052 +RE_011 = 3.8545033794E-01 + progress = 0.011452 +RE_012 = 3.9921929487E-01 - progress =-0.035722 +RE_013 = 4.2051239763E-01 - progress =-0.053337 +RE_014 = 4.1595368289E-01 -+ progress = 0.010841 +RE_015 = 3.5921968027E-01 + progress = 0.136395 +RE_016 = 2.3988131529E-01 + progress = 0.332216 +RE_017 = 1.6958131319E-01 + progress = 0.293062 +RE_018 = 1.6046617656E-01 + progress = 0.053751 +RE_019 = 1.3800004758E-01 + progress = 0.140005 +RE_020 = 1.2324525367E-01 + progress = 0.106919 +RE_021 = 1.2248891347E-01 + progress = 0.006137 +RE_022 = 1.0449726608E-01 + progress = 0.146884 +RE_023 = 9.3540603807E-02 + progress = 0.104851 +RE_024 = 9.1480229473E-02 + progress = 0.022027 +RE_025 = 8.8892977329E-02 + progress = 0.028282 +RE_026 = 8.1288963681E-02 + progress = 0.085541 +RE_027 = 7.8936729798E-02 + progress = 0.028937 +RE_028 = 7.7154212959E-02 + progress = 0.022582 +RE_029 = 7.5982908318E-02 + progress = 0.015181 +RE_030 = 7.6488467308E-02 - progress =-0.006654 +RE_031 = 6.9716050727E-02 + progress = 0.088542 +RE_032 = 6.8042393438E-02 + progress = 0.024007 +RE_033 = 6.5612666505E-02 + progress = 0.035709 +RE_034 = 6.2601307762E-02 + progress = 0.045896 +RE_035 = 5.9350429436E-02 + progress = 0.051930 +RE_036 = 5.6536747703E-02 + progress = 0.047408 +RE_037 = 5.5850509549E-02 + progress = 0.012138 +RE_038 = 4.4915187563E-02 + progress = 0.195796 +RE_039 = 3.6815728071E-02 + progress = 0.180328 +RE_040 = 3.1237127512E-02 + progress = 0.151528 +RE_041 = 2.8865785145E-02 + progress = 0.075914 +RE_042 = 2.4429157506E-02 + progress = 0.153698 +RE_043 = 1.8305754032E-02 + progress = 0.250660 +RE_044 = 1.8366543688E-02 - progress =-0.003321 +RE_045 = 1.4823623472E-02 + progress = 0.192901 +RE_046 = 9.6991291889E-03 + progress = 0.345698 +RE_047 = 1.0449512167E-02 - progress =-0.077366 +RE_048 = 1.0121434686E-02 -+ progress = 0.031396 +RE_049 = 9.5642857227E-03 + progress = 0.055046 +RE_050 = 9.2145394300E-03 + progress = 0.036568 +RE_051 = 8.8111402828E-03 + progress = 0.043779 +RE_052 = 6.9229219579E-03 + progress = 0.214299 +RE_053 = 6.7465225241E-03 + progress = 0.025480 +RE_054 = 6.2544123233E-03 + progress = 0.072943 +RE_055 = 6.0632630829E-03 + progress = 0.030562 +RE_056 = 5.7746669097E-03 + progress = 0.047598 +RE_057 = 5.8720591690E-03 - progress =-0.016865 +RE_058 = 5.9514160240E-03 - progress =-0.013514 +RE_059 = 4.6194680557E-03 + progress = 0.223804 +RE_060 = 4.1206776882E-03 + progress = 0.107976 +RE_061 = 3.8834284592E-03 + progress = 0.057575 +RE_062 = 3.9793230626E-03 - progress =-0.024693 +RE_063 = 3.1811706997E-03 + progress = 0.200575 +RE_064 = 2.7864923446E-03 + progress = 0.124067 +RE_065 = 2.5775875820E-03 + progress = 0.074971 +RE_066 = 2.2218709598E-03 + progress = 0.138004 +RE_067 = 1.5130540241E-03 + progress = 0.319018 +RE_068 = 1.5072823159E-03 + progress = 0.003815 +RE_069 = 1.3960608057E-03 + progress = 0.073789 +RE_070 = 1.4482054956E-03 - progress =-0.037351 +RE_071 = 1.4057132373E-03 -+ progress = 0.029341 +RE_072 = 1.4162929229E-03 - progress =-0.007526 +RE_073 = 1.4141158480E-03 -+ progress = 0.001537 +RE_074 = 1.4839602121E-03 - progress =-0.049391 +RE_075 = 1.2659652006E-03 + progress = 0.146901 +RE_076 = 9.2912414303E-04 + progress = 0.266074 +RE_077 = 8.0756977386E-04 + progress = 0.130827 +RE_078 = 7.7045564607E-04 + progress = 0.045958 +RE_079 = 7.3028885716E-04 + progress = 0.052134 +RE_080 = 5.6390777473E-04 + progress = 0.227829 +RE_081 = 5.5294163281E-04 + progress = 0.019447 +RE_082 = 5.7667628631E-04 - progress =-0.042924 +RE_083 = 5.4394746152E-04 + progress = 0.056754 +RE_084 = 5.5196502132E-04 - progress =-0.014740 +RE_085 = 5.2954273190E-04 + progress = 0.040623 +RE_086 = 5.3354856143E-04 - progress =-0.007565 +RE_087 = 4.5216080726E-04 + progress = 0.152540 +RE_088 = 3.5717520159E-04 + progress = 0.210070 +RE_089 = 2.9917001106E-04 + progress = 0.162400 +RE_090 = 2.8472116841E-04 + progress = 0.048296 +RE_091 = 2.7244929993E-04 + progress = 0.043101 +RE_092 = 2.4913587417E-04 + progress = 0.085570 +RE_093 = 2.4348226509E-04 + progress = 0.022693 +RE_094 = 2.0413622107E-04 + progress = 0.161597 +RE_095 = 1.8554365859E-04 + progress = 0.091079 +RE_096 = 1.6961550556E-04 + progress = 0.085846 +RE_097 = 1.5005325647E-04 + progress = 0.115333 +RE_098 = 1.2864345396E-04 + progress = 0.142681 +RE_099 = 1.1709637485E-04 + progress = 0.089760 +RE_100 = 1.1572006126E-04 + progress = 0.011754 +RE_101 = 1.0271646749E-04 + progress = 0.112371 +RE_102 = 1.0294585514E-04 - progress =-0.002233 +RE_103 = 5.1916626010E-05 + progress = 0.495690 +RE_104 = 4.4002958807E-05 + progress = 0.152430 +RE_105 = 4.0403756984E-05 + progress = 0.081795 +RE_106 = 3.8923512541E-05 + progress = 0.036636 +RE_107 = 3.4840146721E-05 + progress = 0.104907 +RE_108 = 2.8007629336E-05 + progress = 0.196110 +RE_109 = 2.2957292655E-05 + progress = 0.180320 +RE_110 = 1.9576421179E-05 + progress = 0.147268 +RE_111 = 1.6718125341E-05 + progress = 0.146007 +RE_112 = 1.5330529684E-05 + progress = 0.082999 +RE_113 = 1.4124492192E-05 + progress = 0.078669 +RE_114 = 1.1580096173E-05 + progress = 0.180141 +RE_115 = 1.1501576476E-05 + progress = 0.006781 +RE_116 = 1.0486009436E-05 + progress = 0.088298 +RE_117 = 1.0584448609E-05 - progress =-0.009388 +RE_118 = 8.8914543412E-06 + progress = 0.159951 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 118 +Total number of matrix-vector products: 118 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5739 +--Everything below is processor times-- +Total time: 0.5220 + Initialization time: 0.1146 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.1071 + make particle: 0.0002 + Internal fields: 0.4065 + one solution: 0.4065 + matvec products: 0.3860 + incident beam: 0.0015 + init solver: 0.0040 + one iteration: 0.0037 + matvec products: 0.0035 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/65.625_103.125/CrossSec-Y b/examples/EELS-sphere/scan/65.625_103.125/CrossSec-Y new file mode 100644 index 00000000..5a0ccaf9 --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_103.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.249146792e-25 +Qext = 1.260506784e-29 +Cabs = 2.000403262e-25 +Qabs = 1.121101518e-29 +Cenh = 2.2491467916E-25 +Crad = 2.4874352994E-26 + +EELS and Cathodoluminescence + +Peels = 4.4988354167E-04 +Pcl = 4.9754698374E-05 diff --git a/examples/EELS-sphere/scan/65.625_103.125/log b/examples/EELS-sphere/scan/65.625_103.125/log new file mode 100644 index 00000000..56aa261c --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_103.125/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/65.625_103.125 -beam electron 100 65.625 103.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (65.625,103.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9638843318E-01 + progress = 0.203612 +RE_002 = 7.4725735914E-01 + progress = 0.061692 +RE_003 = 7.3942684736E-01 + progress = 0.010479 +RE_004 = 7.0063661616E-01 + progress = 0.052460 +RE_005 = 7.0473003252E-01 - progress =-0.005842 +RE_006 = 6.4870020483E-01 + progress = 0.079505 +RE_007 = 6.1892249798E-01 + progress = 0.045904 +RE_008 = 6.1789887902E-01 + progress = 0.001654 +RE_009 = 6.1367877798E-01 + progress = 0.006830 +RE_010 = 6.1996931524E-01 - progress =-0.010251 +RE_011 = 5.9240022415E-01 + progress = 0.044468 +RE_012 = 5.8797726463E-01 + progress = 0.007466 +RE_013 = 5.6011374863E-01 + progress = 0.047389 +RE_014 = 5.3680369194E-01 + progress = 0.041617 +RE_015 = 4.8225843657E-01 + progress = 0.101611 +RE_016 = 4.4323170040E-01 + progress = 0.080925 +RE_017 = 2.9715317297E-01 + progress = 0.329576 +RE_018 = 3.0432265877E-01 - progress =-0.024127 +RE_019 = 2.7047676975E-01 + progress = 0.111217 +RE_020 = 2.5700244322E-01 + progress = 0.049817 +RE_021 = 1.8310675771E-01 + progress = 0.287529 +RE_022 = 1.7088758036E-01 + progress = 0.066733 +RE_023 = 1.1909132888E-01 + progress = 0.303101 +RE_024 = 1.1439944600E-01 + progress = 0.039397 +RE_025 = 1.1542031587E-01 - progress =-0.008924 +RE_026 = 1.0631914201E-01 + progress = 0.078852 +RE_027 = 9.3061171281E-02 + progress = 0.124700 +RE_028 = 8.5449510569E-02 + progress = 0.081792 +RE_029 = 8.7141205222E-02 - progress =-0.019798 +RE_030 = 8.8756085668E-02 - progress =-0.018532 +RE_031 = 8.2935238651E-02 + progress = 0.065583 +RE_032 = 7.1310229923E-02 + progress = 0.140170 +RE_033 = 6.4513033139E-02 + progress = 0.095319 +RE_034 = 6.0032749045E-02 + progress = 0.069448 +RE_035 = 5.6457729602E-02 + progress = 0.059551 +RE_036 = 3.6274973208E-02 + progress = 0.357484 +RE_037 = 3.4197471810E-02 + progress = 0.057271 +RE_038 = 3.2745462858E-02 + progress = 0.042460 +RE_039 = 2.9122704856E-02 + progress = 0.110634 +RE_040 = 2.7650883049E-02 + progress = 0.050539 +RE_041 = 2.1620089933E-02 + progress = 0.218105 +RE_042 = 2.0919609898E-02 + progress = 0.032399 +RE_043 = 1.8386771262E-02 + progress = 0.121075 +RE_044 = 1.5004217041E-02 + progress = 0.183967 +RE_045 = 1.4550438583E-02 + progress = 0.030243 +RE_046 = 1.4108563941E-02 + progress = 0.030368 +RE_047 = 1.3805596765E-02 + progress = 0.021474 +RE_048 = 1.2449185097E-02 + progress = 0.098251 +RE_049 = 1.2081677823E-02 + progress = 0.029521 +RE_050 = 1.1951909859E-02 + progress = 0.010741 +RE_051 = 1.1969478719E-02 - progress =-0.001470 +RE_052 = 1.2105768442E-02 - progress =-0.011386 +RE_053 = 1.2276264023E-02 - progress =-0.014084 +RE_054 = 1.1826589308E-02 + progress = 0.036630 +RE_055 = 1.1013904180E-02 + progress = 0.068717 +RE_056 = 1.0778126906E-02 + progress = 0.021407 +RE_057 = 8.7747218273E-03 + progress = 0.185877 +RE_058 = 8.5735947639E-03 + progress = 0.022921 +RE_059 = 7.6788802029E-03 + progress = 0.104357 +RE_060 = 7.2597229728E-03 + progress = 0.054586 +RE_061 = 5.4118176216E-03 + progress = 0.254542 +RE_062 = 2.9098776139E-03 + progress = 0.462310 +RE_063 = 2.7798369685E-03 + progress = 0.044689 +RE_064 = 2.8366973098E-03 - progress =-0.020455 +RE_065 = 2.7423169531E-03 + progress = 0.033271 +RE_066 = 2.5802035318E-03 + progress = 0.059115 +RE_067 = 2.4171315428E-03 + progress = 0.063201 +RE_068 = 1.8276982834E-03 + progress = 0.243857 +RE_069 = 1.5289058304E-03 + progress = 0.163480 +RE_070 = 1.5266505519E-03 + progress = 0.001475 +RE_071 = 1.5559833183E-03 - progress =-0.019214 +RE_072 = 1.4971001281E-03 + progress = 0.037843 +RE_073 = 1.4809926035E-03 + progress = 0.010759 +RE_074 = 1.0282717341E-03 + progress = 0.305687 +RE_075 = 9.9695903630E-04 + progress = 0.030452 +RE_076 = 1.0312341221E-03 - progress =-0.034380 +RE_077 = 1.0413207049E-03 - progress =-0.009781 +RE_078 = 1.0047198190E-03 -+ progress = 0.035149 +RE_079 = 9.6638032545E-04 + progress = 0.038159 +RE_080 = 9.3943597299E-04 + progress = 0.027882 +RE_081 = 6.1505182807E-04 + progress = 0.345297 +RE_082 = 5.3086179434E-04 + progress = 0.136883 +RE_083 = 4.9313435023E-04 + progress = 0.071068 +RE_084 = 3.3401715957E-04 + progress = 0.322665 +RE_085 = 2.9232340175E-04 + progress = 0.124825 +RE_086 = 2.5845580346E-04 + progress = 0.115857 +RE_087 = 2.4600383368E-04 + progress = 0.048178 +RE_088 = 2.3660821457E-04 + progress = 0.038193 +RE_089 = 2.0787382554E-04 + progress = 0.121443 +RE_090 = 2.0321079117E-04 + progress = 0.022432 +RE_091 = 1.7081142197E-04 + progress = 0.159437 +RE_092 = 1.5052551601E-04 + progress = 0.118762 +RE_093 = 1.3713001616E-04 + progress = 0.088992 +RE_094 = 1.3564332991E-04 + progress = 0.010841 +RE_095 = 1.0900705028E-04 + progress = 0.196370 +RE_096 = 9.5173347823E-05 + progress = 0.126906 +RE_097 = 8.9188948547E-05 + progress = 0.062879 +RE_098 = 8.5601030648E-05 + progress = 0.040228 +RE_099 = 8.4219677241E-05 + progress = 0.016137 +RE_100 = 8.3382982841E-05 + progress = 0.009935 +RE_101 = 7.4016990191E-05 + progress = 0.112325 +RE_102 = 6.8870819862E-05 + progress = 0.069527 +RE_103 = 5.5439384258E-05 + progress = 0.195024 +RE_104 = 4.5436022489E-05 + progress = 0.180438 +RE_105 = 4.1167321044E-05 + progress = 0.093950 +RE_106 = 3.4528976850E-05 + progress = 0.161253 +RE_107 = 3.0040219445E-05 + progress = 0.130000 +RE_108 = 2.7416615761E-05 + progress = 0.087336 +RE_109 = 2.4392680600E-05 + progress = 0.110296 +RE_110 = 2.2781722133E-05 + progress = 0.066043 +RE_111 = 2.0397347186E-05 + progress = 0.104662 +RE_112 = 1.9007585529E-05 + progress = 0.068134 +RE_113 = 1.7807697975E-05 + progress = 0.063127 +RE_114 = 1.7412910637E-05 + progress = 0.022169 +RE_115 = 1.7341448995E-05 + progress = 0.004104 +RE_116 = 1.7162598170E-05 + progress = 0.010313 +RE_117 = 1.7209848047E-05 - progress =-0.002753 +RE_118 = 1.6179954148E-05 + progress = 0.059843 +RE_119 = 1.5627588337E-05 + progress = 0.034139 +RE_120 = 1.4096877602E-05 + progress = 0.097949 +RE_121 = 1.3597712442E-05 + progress = 0.035410 +RE_122 = 1.3526933525E-05 + progress = 0.005205 +RE_123 = 1.2948460585E-05 + progress = 0.042765 +RE_124 = 1.1401480159E-05 + progress = 0.119472 +RE_125 = 1.1321332549E-05 + progress = 0.007030 +RE_126 = 8.4744732090E-06 + progress = 0.251460 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5503 +--Everything below is processor times-- +Total time: 0.5308 + Initialization time: 0.1356 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1282 + make particle: 0.0002 + Internal fields: 0.3945 + one solution: 0.3945 + matvec products: 0.3739 + incident beam: 0.0018 + init solver: 0.0036 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/65.625_18.75/CrossSec-Y b/examples/EELS-sphere/scan/65.625_18.75/CrossSec-Y new file mode 100644 index 00000000..21fcd0de --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_18.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.704781415e-23 +Qext = 9.554238735e-28 +Cabs = 1.623046376e-23 +Qabs = 9.096164716e-28 +Cenh = 1.7047814153E-23 +Crad = 8.1735038875E-25 + +EELS and Cathodoluminescence + +Peels = 3.4099735230E-02 +Pcl = 1.6348976823E-03 diff --git a/examples/EELS-sphere/scan/65.625_18.75/log b/examples/EELS-sphere/scan/65.625_18.75/log new file mode 100644 index 00000000..2ad857de --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_18.75/log @@ -0,0 +1,183 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/65.625_18.75 -beam electron 100 65.625 18.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (65.625,18.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.9513223063E-01 + progress = 0.104868 +RE_002 = 7.9672053859E-01 + progress = 0.109941 +RE_003 = 8.0211500544E-01 - progress =-0.006771 +RE_004 = 8.0414874151E-01 - progress =-0.002535 +RE_005 = 7.3676118195E-01 + progress = 0.083800 +RE_006 = 7.0830033835E-01 + progress = 0.038630 +RE_007 = 6.5642876743E-01 + progress = 0.073234 +RE_008 = 4.7928914902E-01 + progress = 0.269854 +RE_009 = 4.9660353869E-01 - progress =-0.036125 +RE_010 = 4.0422620972E-01 + progress = 0.186018 +RE_011 = 4.0242664535E-01 + progress = 0.004452 +RE_012 = 4.0854582874E-01 - progress =-0.015206 +RE_013 = 3.4454219981E-01 + progress = 0.156662 +RE_014 = 3.2542119191E-01 + progress = 0.055497 +RE_015 = 2.9148644656E-01 + progress = 0.104279 +RE_016 = 2.7722539775E-01 + progress = 0.048925 +RE_017 = 2.2535192989E-01 + progress = 0.187117 +RE_018 = 2.0770787551E-01 + progress = 0.078296 +RE_019 = 2.1321412637E-01 - progress =-0.026510 +RE_020 = 1.8504034954E-01 + progress = 0.132138 +RE_021 = 1.9016516967E-01 - progress =-0.027696 +RE_022 = 1.8285326099E-01 + progress = 0.038450 +RE_023 = 1.6727465228E-01 + progress = 0.085197 +RE_024 = 1.6695958209E-01 + progress = 0.001884 +RE_025 = 1.3334138489E-01 + progress = 0.201355 +RE_026 = 1.3703272295E-01 - progress =-0.027683 +RE_027 = 1.2823323099E-01 + progress = 0.064215 +RE_028 = 1.2906629806E-01 - progress =-0.006496 +RE_029 = 1.2616192737E-01 + progress = 0.022503 +RE_030 = 1.2136298925E-01 + progress = 0.038038 +RE_031 = 1.2224141597E-01 - progress =-0.007238 +RE_032 = 9.6782862867E-02 + progress = 0.208265 +RE_033 = 9.6104970270E-02 + progress = 0.007004 +RE_034 = 7.6751783843E-02 + progress = 0.201375 +RE_035 = 7.8959752887E-02 - progress =-0.028768 +RE_036 = 7.6684052905E-02 + progress = 0.028821 +RE_037 = 6.7171594066E-02 + progress = 0.124047 +RE_038 = 6.8646740234E-02 - progress =-0.021961 +RE_039 = 6.1796343313E-02 + progress = 0.099792 +RE_040 = 5.0107636396E-02 + progress = 0.189149 +RE_041 = 3.9817291805E-02 + progress = 0.205365 +RE_042 = 2.9413756117E-02 + progress = 0.261282 +RE_043 = 2.6253830257E-02 + progress = 0.107430 +RE_044 = 2.2834180902E-02 + progress = 0.130253 +RE_045 = 2.3976128357E-02 - progress =-0.050010 +RE_046 = 2.3071905658E-02 -+ progress = 0.037713 +RE_047 = 2.0639480687E-02 + progress = 0.105428 +RE_048 = 1.5515652953E-02 + progress = 0.248254 +RE_049 = 1.2774565553E-02 + progress = 0.176666 +RE_050 = 9.6255820728E-03 + progress = 0.246504 +RE_051 = 9.3122764601E-03 + progress = 0.032549 +RE_052 = 1.0149302107E-02 - progress =-0.089884 +RE_053 = 6.5219750574E-03 + progress = 0.357397 +RE_054 = 6.3251362278E-03 + progress = 0.030181 +RE_055 = 5.9329668778E-03 + progress = 0.062002 +RE_056 = 5.3436357692E-03 + progress = 0.099332 +RE_057 = 5.1630078082E-03 + progress = 0.033802 +RE_058 = 4.5949814895E-03 + progress = 0.110018 +RE_059 = 4.2362330796E-03 + progress = 0.078074 +RE_060 = 4.1544367360E-03 + progress = 0.019309 +RE_061 = 3.4535363802E-03 + progress = 0.168711 +RE_062 = 3.1121722562E-03 + progress = 0.098845 +RE_063 = 3.1273524046E-03 - progress =-0.004878 +RE_064 = 3.0484796797E-03 + progress = 0.025220 +RE_065 = 2.9684635552E-03 + progress = 0.026248 +RE_066 = 3.0355968843E-03 - progress =-0.022616 +RE_067 = 2.9973211816E-03 -+ progress = 0.012609 +RE_068 = 3.0576235222E-03 - progress =-0.020119 +RE_069 = 2.9441296576E-03 + progress = 0.037118 +RE_070 = 2.9277390266E-03 + progress = 0.005567 +RE_071 = 2.5478372894E-03 + progress = 0.129759 +RE_072 = 2.5688742534E-03 - progress =-0.008257 +RE_073 = 1.8390030003E-03 + progress = 0.284121 +RE_074 = 1.8989914242E-03 - progress =-0.032620 +RE_075 = 1.2530940307E-03 + progress = 0.340127 +RE_076 = 1.2571946800E-03 - progress =-0.003272 +RE_077 = 1.1547766848E-03 + progress = 0.081466 +RE_078 = 1.1343043720E-03 + progress = 0.017728 +RE_079 = 1.0096534233E-03 + progress = 0.109892 +RE_080 = 9.5687813305E-04 + progress = 0.052271 +RE_081 = 8.9179522416E-04 + progress = 0.068016 +RE_082 = 6.7312991619E-04 + progress = 0.245197 +RE_083 = 6.4032742004E-04 + progress = 0.048731 +RE_084 = 5.1704736159E-04 + progress = 0.192527 +RE_085 = 4.3653083212E-04 + progress = 0.155724 +RE_086 = 3.3311616259E-04 + progress = 0.236901 +RE_087 = 2.5150313284E-04 + progress = 0.244999 +RE_088 = 2.5478330075E-04 - progress =-0.013042 +RE_089 = 2.1368695959E-04 + progress = 0.161299 +RE_090 = 1.6693008957E-04 + progress = 0.218810 +RE_091 = 1.5900889180E-04 + progress = 0.047452 +RE_092 = 1.2493261297E-04 + progress = 0.214304 +RE_093 = 1.2391716068E-04 + progress = 0.008128 +RE_094 = 1.1359539122E-04 + progress = 0.083296 +RE_095 = 1.1718059202E-04 - progress =-0.031561 +RE_096 = 1.1028386304E-04 + progress = 0.058856 +RE_097 = 1.0974393000E-04 + progress = 0.004896 +RE_098 = 1.0495436442E-04 + progress = 0.043643 +RE_099 = 1.0295004890E-04 + progress = 0.019097 +RE_100 = 1.0260313801E-04 + progress = 0.003370 +RE_101 = 1.0278719752E-04 - progress =-0.001794 +RE_102 = 1.0199387000E-04 + progress = 0.007718 +RE_103 = 1.0143718124E-04 + progress = 0.005458 +RE_104 = 1.0000937872E-04 + progress = 0.014076 +RE_105 = 9.9915772161E-05 + progress = 0.000936 +RE_106 = 9.3568211056E-05 + progress = 0.063529 +RE_107 = 8.3737881237E-05 + progress = 0.105061 +RE_108 = 7.6937671129E-05 + progress = 0.081208 +RE_109 = 7.3450242940E-05 + progress = 0.045328 +RE_110 = 5.1108250447E-05 + progress = 0.304179 +RE_111 = 3.2352267410E-05 + progress = 0.366985 +RE_112 = 2.7601539762E-05 + progress = 0.146844 +RE_113 = 2.2153582534E-05 + progress = 0.197379 +RE_114 = 2.1151117577E-05 + progress = 0.045251 +RE_115 = 2.0095939083E-05 + progress = 0.049888 +RE_116 = 1.9962315669E-05 + progress = 0.006649 +RE_117 = 1.6940651511E-05 + progress = 0.151368 +RE_118 = 1.5733856628E-05 + progress = 0.071237 +RE_119 = 1.0390605964E-05 + progress = 0.339602 +RE_120 = 8.9954022053E-06 + progress = 0.134275 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 120 +Total number of matrix-vector products: 120 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5490 +--Everything below is processor times-- +Total time: 0.5328 + Initialization time: 0.1398 + init interaction: 0.0000 + init Dmatrix: 0.0041 + FFT setup: 0.1351 + make particle: 0.0002 + Internal fields: 0.3922 + one solution: 0.3922 + matvec products: 0.3715 + incident beam: 0.0017 + init solver: 0.0041 + one iteration: 0.0034 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/65.625_28.125/CrossSec-Y b/examples/EELS-sphere/scan/65.625_28.125/CrossSec-Y new file mode 100644 index 00000000..aabafbc0 --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_28.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.587767159e-23 +Qext = 8.89844666e-28 +Cabs = 1.513711651e-23 +Qabs = 8.483411635e-28 +Cenh = 1.5877671587E-23 +Crad = 7.4055507299E-25 + +EELS and Cathodoluminescence + +Peels = 3.1759168204E-02 +Pcl = 1.4812885503E-03 diff --git a/examples/EELS-sphere/scan/65.625_28.125/log b/examples/EELS-sphere/scan/65.625_28.125/log new file mode 100644 index 00000000..45be799d --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_28.125/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/65.625_28.125 -beam electron 100 65.625 28.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (65.625,28.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.6103302485E-01 + progress = 0.038967 +RE_002 = 8.6067921584E-01 + progress = 0.104423 +RE_003 = 8.6691952663E-01 - progress =-0.007250 +RE_004 = 8.8821858834E-01 - progress =-0.024569 +RE_005 = 8.2044707599E-01 + progress = 0.076300 +RE_006 = 7.0983068842E-01 + progress = 0.134825 +RE_007 = 6.7268232465E-01 + progress = 0.052334 +RE_008 = 5.7675419388E-01 + progress = 0.142605 +RE_009 = 5.6849930472E-01 + progress = 0.014313 +RE_010 = 5.2417569891E-01 + progress = 0.077966 +RE_011 = 5.2982770665E-01 - progress =-0.010783 +RE_012 = 5.2152794261E-01 + progress = 0.015665 +RE_013 = 5.2374409015E-01 - progress =-0.004249 +RE_014 = 5.0979616101E-01 + progress = 0.026631 +RE_015 = 5.0567520624E-01 + progress = 0.008084 +RE_016 = 3.7976729388E-01 + progress = 0.248990 +RE_017 = 3.7635139087E-01 + progress = 0.008995 +RE_018 = 3.5121424160E-01 + progress = 0.066792 +RE_019 = 3.3875708195E-01 + progress = 0.035469 +RE_020 = 2.6492718403E-01 + progress = 0.217943 +RE_021 = 2.0736654699E-01 + progress = 0.217270 +RE_022 = 2.0504702661E-01 + progress = 0.011186 +RE_023 = 1.8577746794E-01 + progress = 0.093976 +RE_024 = 1.7294108280E-01 + progress = 0.069095 +RE_025 = 1.5056770638E-01 + progress = 0.129370 +RE_026 = 1.4922878713E-01 + progress = 0.008892 +RE_027 = 1.4090637907E-01 + progress = 0.055769 +RE_028 = 1.3088146460E-01 + progress = 0.071146 +RE_029 = 1.3113861535E-01 - progress =-0.001965 +RE_030 = 1.2666806294E-01 + progress = 0.034090 +RE_031 = 1.2968638376E-01 - progress =-0.023829 +RE_032 = 1.1393366442E-01 + progress = 0.121468 +RE_033 = 1.1603525929E-01 - progress =-0.018446 +RE_034 = 8.2135791833E-02 + progress = 0.292148 +RE_035 = 7.8153134019E-02 + progress = 0.048489 +RE_036 = 7.5703603403E-02 + progress = 0.031343 +RE_037 = 6.7378179487E-02 + progress = 0.109974 +RE_038 = 5.0762136184E-02 + progress = 0.246609 +RE_039 = 5.1519354516E-02 - progress =-0.014917 +RE_040 = 5.1435203374E-02 -+ progress = 0.001633 +RE_041 = 4.9126879826E-02 + progress = 0.044878 +RE_042 = 4.3998268937E-02 + progress = 0.104395 +RE_043 = 4.2908728287E-02 + progress = 0.024763 +RE_044 = 4.3206795776E-02 - progress =-0.006947 +RE_045 = 4.1230046450E-02 + progress = 0.045751 +RE_046 = 4.1341392526E-02 - progress =-0.002701 +RE_047 = 3.1188857087E-02 + progress = 0.245578 +RE_048 = 2.9426844199E-02 + progress = 0.056495 +RE_049 = 2.7948772683E-02 + progress = 0.050229 +RE_050 = 2.7583831899E-02 + progress = 0.013057 +RE_051 = 2.4105260172E-02 + progress = 0.126109 +RE_052 = 2.1090183273E-02 + progress = 0.125080 +RE_053 = 1.6225316941E-02 + progress = 0.230670 +RE_054 = 1.1096339424E-02 + progress = 0.316110 +RE_055 = 8.1140676182E-03 + progress = 0.268762 +RE_056 = 7.0609039285E-03 + progress = 0.129795 +RE_057 = 5.7859115908E-03 + progress = 0.180571 +RE_058 = 4.7122552532E-03 + progress = 0.185564 +RE_059 = 4.3066337676E-03 + progress = 0.086078 +RE_060 = 3.6612707362E-03 + progress = 0.149853 +RE_061 = 3.3780930692E-03 + progress = 0.077344 +RE_062 = 3.0185225670E-03 + progress = 0.106442 +RE_063 = 2.6397238886E-03 + progress = 0.125491 +RE_064 = 2.4290490313E-03 + progress = 0.079809 +RE_065 = 2.2123612092E-03 + progress = 0.089207 +RE_066 = 1.9960805080E-03 + progress = 0.097760 +RE_067 = 1.7640856524E-03 + progress = 0.116225 +RE_068 = 1.6058112939E-03 + progress = 0.089720 +RE_069 = 1.5024752435E-03 + progress = 0.064351 +RE_070 = 1.3605406879E-03 + progress = 0.094467 +RE_071 = 1.2257828646E-03 + progress = 0.099047 +RE_072 = 1.0840354532E-03 + progress = 0.115638 +RE_073 = 9.8699571727E-04 + progress = 0.089517 +RE_074 = 9.0153531612E-04 + progress = 0.086586 +RE_075 = 8.2454239165E-04 + progress = 0.085402 +RE_076 = 7.5210866101E-04 + progress = 0.087847 +RE_077 = 6.8671683747E-04 + progress = 0.086945 +RE_078 = 6.3771516237E-04 + progress = 0.071356 +RE_079 = 5.7213452574E-04 + progress = 0.102837 +RE_080 = 5.3558488178E-04 + progress = 0.063883 +RE_081 = 4.8389646353E-04 + progress = 0.096508 +RE_082 = 4.5629737891E-04 + progress = 0.057035 +RE_083 = 4.2530341783E-04 + progress = 0.067925 +RE_084 = 3.8358544280E-04 + progress = 0.098090 +RE_085 = 3.5140657634E-04 + progress = 0.083890 +RE_086 = 3.1733516627E-04 + progress = 0.096957 +RE_087 = 2.9274383808E-04 + progress = 0.077493 +RE_088 = 2.6989750979E-04 + progress = 0.078042 +RE_089 = 2.4561936999E-04 + progress = 0.089953 +RE_090 = 2.2571687557E-04 + progress = 0.081030 +RE_091 = 2.0506564921E-04 + progress = 0.091492 +RE_092 = 1.8979417211E-04 + progress = 0.074471 +RE_093 = 1.7693869552E-04 + progress = 0.067734 +RE_094 = 1.6393300019E-04 + progress = 0.073504 +RE_095 = 1.5240579413E-04 + progress = 0.070317 +RE_096 = 1.4049934398E-04 + progress = 0.078123 +RE_097 = 1.2933600918E-04 + progress = 0.079455 +RE_098 = 1.1932314179E-04 + progress = 0.077417 +RE_099 = 1.1276055441E-04 + progress = 0.054998 +RE_100 = 9.9088075439E-05 + progress = 0.121252 +RE_101 = 9.8432065351E-05 + progress = 0.006620 +RE_102 = 9.4397501320E-05 + progress = 0.040988 +RE_103 = 9.5006786251E-05 - progress =-0.006454 +RE_104 = 9.1517542782E-05 + progress = 0.036726 +RE_105 = 9.1593651756E-05 - progress =-0.000832 +RE_106 = 8.4079676983E-05 + progress = 0.082036 +RE_107 = 6.8572256820E-05 + progress = 0.184437 +RE_108 = 6.1494182768E-05 + progress = 0.103221 +RE_109 = 5.0883577123E-05 + progress = 0.172546 +RE_110 = 4.1056794774E-05 + progress = 0.193123 +RE_111 = 3.5242634442E-05 + progress = 0.141613 +RE_112 = 3.1135948926E-05 + progress = 0.116526 +RE_113 = 2.6766779971E-05 + progress = 0.140326 +RE_114 = 2.3379025968E-05 + progress = 0.126566 +RE_115 = 2.0984568687E-05 + progress = 0.102419 +RE_116 = 1.8540993282E-05 + progress = 0.116446 +RE_117 = 1.6944744850E-05 + progress = 0.086093 +RE_118 = 1.5327903428E-05 + progress = 0.095418 +RE_119 = 1.4180126700E-05 + progress = 0.074882 +RE_120 = 1.3325442109E-05 + progress = 0.060273 +RE_121 = 1.2190874906E-05 + progress = 0.085143 +RE_122 = 1.1013160144E-05 + progress = 0.096606 +RE_123 = 9.9652480541E-06 + progress = 0.095151 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5013 +--Everything below is processor times-- +Total time: 0.4919 + Initialization time: 0.1185 + init interaction: 0.0000 + init Dmatrix: 0.0074 + FFT setup: 0.1100 + make particle: 0.0003 + Internal fields: 0.3729 + one solution: 0.3729 + matvec products: 0.3525 + incident beam: 0.0016 + init solver: 0.0035 + one iteration: 0.0026 + matvec products: 0.0025 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/65.625_37.5/CrossSec-Y b/examples/EELS-sphere/scan/65.625_37.5/CrossSec-Y new file mode 100644 index 00000000..ac7f2eae --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_37.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.235633187e-23 +Qext = 6.924954926e-28 +Cabs = 1.175674588e-23 +Qabs = 6.588924297e-28 +Cenh = 1.2356331871E-23 +Crad = 5.9958599163E-25 + +EELS and Cathodoluminescence + +Peels = 2.4715640460E-02 +Pcl = 1.1993164272E-03 diff --git a/examples/EELS-sphere/scan/65.625_37.5/log b/examples/EELS-sphere/scan/65.625_37.5/log new file mode 100644 index 00000000..c44c3fde --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_37.5/log @@ -0,0 +1,193 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/65.625_37.5 -beam electron 100 65.625 37.5 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (65.625,37.5,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0424957620E+00 - progress =-0.042496 +RE_002 = 1.0544664237E+00 - progress =-0.011483 +RE_003 = 1.0758093116E+00 - progress =-0.020240 +RE_004 = 1.0475158872E+00 -+ progress = 0.026300 +RE_005 = 1.1046336216E+00 - progress =-0.054527 +RE_006 = 1.1018218452E+00 -+ progress = 0.002545 +RE_007 = 1.1075663911E+00 - progress =-0.005214 +RE_008 = 1.0983974241E+00 -+ progress = 0.008278 +RE_009 = 1.1286474341E+00 - progress =-0.027540 +RE_010 = 1.0168387894E+00 -+ progress = 0.099064 +RE_011 = 8.2147504083E-01 + progress = 0.192129 +RE_012 = 7.7408077777E-01 + progress = 0.057694 +RE_013 = 6.9732518395E-01 + progress = 0.099157 +RE_014 = 6.7312015140E-01 + progress = 0.034711 +RE_015 = 5.4799091032E-01 + progress = 0.185894 +RE_016 = 4.1396382118E-01 + progress = 0.244579 +RE_017 = 3.3851908235E-01 + progress = 0.182250 +RE_018 = 2.3700366666E-01 + progress = 0.299881 +RE_019 = 1.9385075022E-01 + progress = 0.182077 +RE_020 = 1.7772574264E-01 + progress = 0.083183 +RE_021 = 1.5844759084E-01 + progress = 0.108471 +RE_022 = 1.4445882159E-01 + progress = 0.088286 +RE_023 = 1.4028995623E-01 + progress = 0.028859 +RE_024 = 1.3501229206E-01 + progress = 0.037620 +RE_025 = 1.3458008147E-01 + progress = 0.003201 +RE_026 = 1.2904007267E-01 + progress = 0.041165 +RE_027 = 1.2508395554E-01 + progress = 0.030658 +RE_028 = 1.2739973367E-01 - progress =-0.018514 +RE_029 = 1.2827456757E-01 - progress =-0.006867 +RE_030 = 1.2533639537E-01 -+ progress = 0.022905 +RE_031 = 1.2109788650E-01 + progress = 0.033817 +RE_032 = 7.5305546296E-02 + progress = 0.378143 +RE_033 = 6.7067227086E-02 + progress = 0.109399 +RE_034 = 6.6839767192E-02 + progress = 0.003392 +RE_035 = 6.1165384237E-02 + progress = 0.084895 +RE_036 = 6.0913355985E-02 + progress = 0.004120 +RE_037 = 5.8043718447E-02 + progress = 0.047110 +RE_038 = 5.6020643097E-02 + progress = 0.034854 +RE_039 = 5.2298010624E-02 + progress = 0.066451 +RE_040 = 3.7307796116E-02 + progress = 0.286631 +RE_041 = 3.4424301341E-02 + progress = 0.077289 +RE_042 = 3.2704937112E-02 + progress = 0.049946 +RE_043 = 3.0302006282E-02 + progress = 0.073473 +RE_044 = 2.9336442946E-02 + progress = 0.031865 +RE_045 = 2.7815320905E-02 + progress = 0.051851 +RE_046 = 2.4806884320E-02 + progress = 0.108158 +RE_047 = 2.2510596460E-02 + progress = 0.092567 +RE_048 = 1.9790095196E-02 + progress = 0.120854 +RE_049 = 1.7036967451E-02 + progress = 0.139116 +RE_050 = 1.5159433544E-02 + progress = 0.110204 +RE_051 = 1.3989185758E-02 + progress = 0.077196 +RE_052 = 1.2854590862E-02 + progress = 0.081105 +RE_053 = 1.2200749308E-02 + progress = 0.050864 +RE_054 = 1.1937296327E-02 + progress = 0.021593 +RE_055 = 1.1569930995E-02 + progress = 0.030775 +RE_056 = 1.0665578230E-02 + progress = 0.078164 +RE_057 = 1.0277727265E-02 + progress = 0.036365 +RE_058 = 9.9037759582E-03 + progress = 0.036385 +RE_059 = 1.0027242370E-02 - progress =-0.012467 +RE_060 = 9.4777360515E-03 + progress = 0.054801 +RE_061 = 9.0147701992E-03 + progress = 0.048848 +RE_062 = 9.0610019141E-03 - progress =-0.005128 +RE_063 = 9.1326354891E-03 - progress =-0.007906 +RE_064 = 8.4345813440E-03 + progress = 0.076435 +RE_065 = 8.2432389744E-03 + progress = 0.022685 +RE_066 = 5.5443697802E-03 + progress = 0.327404 +RE_067 = 5.3279882267E-03 + progress = 0.039027 +RE_068 = 4.9477263349E-03 + progress = 0.071371 +RE_069 = 3.9583333944E-03 + progress = 0.199969 +RE_070 = 3.7356977754E-03 + progress = 0.056245 +RE_071 = 2.5116273497E-03 + progress = 0.327668 +RE_072 = 2.2525257868E-03 + progress = 0.103161 +RE_073 = 1.8572536222E-03 + progress = 0.175480 +RE_074 = 1.7608415929E-03 + progress = 0.051911 +RE_075 = 1.3928125527E-03 + progress = 0.209007 +RE_076 = 1.2796218907E-03 + progress = 0.081268 +RE_077 = 1.2765689676E-03 + progress = 0.002386 +RE_078 = 1.2353928174E-03 + progress = 0.032255 +RE_079 = 1.1741199152E-03 + progress = 0.049598 +RE_080 = 1.2128926121E-03 - progress =-0.033023 +RE_081 = 1.0939411055E-03 + progress = 0.098073 +RE_082 = 1.1142741910E-03 - progress =-0.018587 +RE_083 = 9.6063859711E-04 + progress = 0.137880 +RE_084 = 7.3389527936E-04 + progress = 0.236034 +RE_085 = 6.3463925640E-04 + progress = 0.135245 +RE_086 = 4.6037126582E-04 + progress = 0.274594 +RE_087 = 4.0182751413E-04 + progress = 0.127166 +RE_088 = 3.1744787910E-04 + progress = 0.209990 +RE_089 = 2.6263946462E-04 + progress = 0.172653 +RE_090 = 2.1120130595E-04 + progress = 0.195851 +RE_091 = 1.9303981405E-04 + progress = 0.085991 +RE_092 = 1.8226624239E-04 + progress = 0.055810 +RE_093 = 1.6535355475E-04 + progress = 0.092791 +RE_094 = 1.3215402338E-04 + progress = 0.200779 +RE_095 = 1.1855770989E-04 + progress = 0.102882 +RE_096 = 1.0772388578E-04 + progress = 0.091380 +RE_097 = 1.0293246271E-04 + progress = 0.044479 +RE_098 = 9.7483403388E-05 + progress = 0.052938 +RE_099 = 9.5144174511E-05 + progress = 0.023996 +RE_100 = 9.2330023915E-05 + progress = 0.029578 +RE_101 = 8.9323839736E-05 + progress = 0.032559 +RE_102 = 7.9541709533E-05 + progress = 0.109513 +RE_103 = 7.7847322522E-05 + progress = 0.021302 +RE_104 = 7.0977427802E-05 + progress = 0.088248 +RE_105 = 6.7108354050E-05 + progress = 0.054511 +RE_106 = 6.2138792531E-05 + progress = 0.074053 +RE_107 = 5.5805960466E-05 + progress = 0.101914 +RE_108 = 5.0858043966E-05 + progress = 0.088663 +RE_109 = 4.7391434229E-05 + progress = 0.068162 +RE_110 = 4.3013125434E-05 + progress = 0.092386 +RE_111 = 4.0892163142E-05 + progress = 0.049310 +RE_112 = 3.8132782303E-05 + progress = 0.067479 +RE_113 = 3.5992513701E-05 + progress = 0.056127 +RE_114 = 3.3480802758E-05 + progress = 0.069784 +RE_115 = 3.1317244401E-05 + progress = 0.064621 +RE_116 = 2.9254912637E-05 + progress = 0.065853 +RE_117 = 2.7538534196E-05 + progress = 0.058670 +RE_118 = 2.5384491571E-05 + progress = 0.078219 +RE_119 = 2.3249695435E-05 + progress = 0.084098 +RE_120 = 2.1157824023E-05 + progress = 0.089974 +RE_121 = 1.9446012699E-05 + progress = 0.080907 +RE_122 = 1.7772952268E-05 + progress = 0.086036 +RE_123 = 1.6528247774E-05 + progress = 0.070034 +RE_124 = 1.5240261386E-05 + progress = 0.077926 +RE_125 = 1.4169105174E-05 + progress = 0.070285 +RE_126 = 1.3551986397E-05 + progress = 0.043554 +RE_127 = 1.3161836404E-05 + progress = 0.028789 +RE_128 = 1.1980450954E-05 + progress = 0.089758 +RE_129 = 1.1472257453E-05 + progress = 0.042419 +RE_130 = 9.3384969451E-06 + progress = 0.185993 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 130 +Total number of matrix-vector products: 130 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5501 +--Everything below is processor times-- +Total time: 0.5416 + Initialization time: 0.1361 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1285 + make particle: 0.0002 + Internal fields: 0.4046 + one solution: 0.4046 + matvec products: 0.3835 + incident beam: 0.0016 + init solver: 0.0037 + one iteration: 0.0033 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/65.625_46.875/CrossSec-Y b/examples/EELS-sphere/scan/65.625_46.875/CrossSec-Y new file mode 100644 index 00000000..671b2703 --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_46.875/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.434981554e-24 +Qext = 3.606406632e-28 +Cabs = 6.024049484e-24 +Qabs = 3.376104784e-28 +Cenh = 6.4349815541E-24 +Crad = 4.1093207037E-25 + +EELS and Cathodoluminescence + +Peels = 1.2871513335E-02 +Pcl = 8.2196313683E-04 diff --git a/examples/EELS-sphere/scan/65.625_46.875/log b/examples/EELS-sphere/scan/65.625_46.875/log new file mode 100644 index 00000000..cdbb38d9 --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_46.875/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/65.625_46.875 -beam electron 100 65.625 46.875 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (65.625,46.875,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.2205049422E-01 + progress = 0.177950 +RE_002 = 8.2187155086E-01 + progress = 0.000218 +RE_003 = 7.2646089989E-01 + progress = 0.116089 +RE_004 = 6.9903875331E-01 + progress = 0.037748 +RE_005 = 6.4839130768E-01 + progress = 0.072453 +RE_006 = 5.6421972964E-01 + progress = 0.129816 +RE_007 = 5.2180499457E-01 + progress = 0.075174 +RE_008 = 4.7408538377E-01 + progress = 0.091451 +RE_009 = 4.4689698841E-01 + progress = 0.057349 +RE_010 = 3.8339016060E-01 + progress = 0.142106 +RE_011 = 3.3542869274E-01 + progress = 0.125098 +RE_012 = 2.9989610307E-01 + progress = 0.105932 +RE_013 = 2.8075727582E-01 + progress = 0.063818 +RE_014 = 2.5825681205E-01 + progress = 0.080142 +RE_015 = 2.4954373296E-01 + progress = 0.033738 +RE_016 = 2.3821912108E-01 + progress = 0.045381 +RE_017 = 2.3250489395E-01 + progress = 0.023987 +RE_018 = 2.3485272600E-01 - progress =-0.010098 +RE_019 = 2.3785140911E-01 - progress =-0.012768 +RE_020 = 2.3867428595E-01 - progress =-0.003460 +RE_021 = 2.3911550445E-01 - progress =-0.001849 +RE_022 = 2.4001783910E-01 - progress =-0.003774 +RE_023 = 2.4233893872E-01 - progress =-0.009671 +RE_024 = 2.3433964452E-01 -+ progress = 0.033009 +RE_025 = 2.2990103416E-01 + progress = 0.018941 +RE_026 = 1.9872587758E-01 + progress = 0.135603 +RE_027 = 1.8170702439E-01 + progress = 0.085640 +RE_028 = 1.4444105001E-01 + progress = 0.205088 +RE_029 = 1.2882154764E-01 + progress = 0.108138 +RE_030 = 1.1158277989E-01 + progress = 0.133819 +RE_031 = 9.4501841533E-02 + progress = 0.153079 +RE_032 = 7.7964664860E-02 + progress = 0.174993 +RE_033 = 7.4804482618E-02 + progress = 0.040534 +RE_034 = 6.7849965105E-02 + progress = 0.092969 +RE_035 = 5.9641547654E-02 + progress = 0.120979 +RE_036 = 6.0465200561E-02 - progress =-0.013810 +RE_037 = 5.1545372583E-02 + progress = 0.147520 +RE_038 = 4.4936128719E-02 + progress = 0.128222 +RE_039 = 4.5016455116E-02 - progress =-0.001788 +RE_040 = 4.1411945090E-02 + progress = 0.080071 +RE_041 = 3.8337972773E-02 + progress = 0.074229 +RE_042 = 2.6643581907E-02 + progress = 0.305034 +RE_043 = 2.3586070568E-02 + progress = 0.114756 +RE_044 = 2.1456539368E-02 + progress = 0.090288 +RE_045 = 1.7642802487E-02 + progress = 0.177742 +RE_046 = 1.6307577181E-02 + progress = 0.075681 +RE_047 = 1.6396367281E-02 - progress =-0.005445 +RE_048 = 1.4492034899E-02 + progress = 0.116144 +RE_049 = 1.3979668478E-02 + progress = 0.035355 +RE_050 = 1.2080540433E-02 + progress = 0.135849 +RE_051 = 1.0223289493E-02 + progress = 0.153739 +RE_052 = 9.0473524921E-03 + progress = 0.115025 +RE_053 = 8.5696396901E-03 + progress = 0.052801 +RE_054 = 8.3997461216E-03 + progress = 0.019825 +RE_055 = 8.6125118409E-03 - progress =-0.025330 +RE_056 = 8.1610975382E-03 + progress = 0.052414 +RE_057 = 7.7720623292E-03 + progress = 0.047669 +RE_058 = 7.5578244987E-03 + progress = 0.027565 +RE_059 = 6.6328157332E-03 + progress = 0.122391 +RE_060 = 5.8515842060E-03 + progress = 0.117783 +RE_061 = 5.5055702287E-03 + progress = 0.059132 +RE_062 = 5.1786222946E-03 + progress = 0.059385 +RE_063 = 4.9014712883E-03 + progress = 0.053518 +RE_064 = 4.2087320935E-03 + progress = 0.141333 +RE_065 = 3.8949987055E-03 + progress = 0.074543 +RE_066 = 3.1337370652E-03 + progress = 0.195446 +RE_067 = 3.0061941523E-03 + progress = 0.040700 +RE_068 = 2.7537887549E-03 + progress = 0.083962 +RE_069 = 2.4010911254E-03 + progress = 0.128077 +RE_070 = 2.1301902363E-03 + progress = 0.112824 +RE_071 = 1.7841457752E-03 + progress = 0.162448 +RE_072 = 1.4807942641E-03 + progress = 0.170026 +RE_073 = 1.5644142175E-03 - progress =-0.056470 +RE_074 = 1.6581284151E-03 - progress =-0.059904 +RE_075 = 1.6558416893E-03 -+ progress = 0.001379 +RE_076 = 1.4061138618E-03 + progress = 0.150816 +RE_077 = 1.4476220698E-03 - progress =-0.029520 +RE_078 = 1.0398782240E-03 + progress = 0.281665 +RE_079 = 9.9799884060E-04 + progress = 0.040273 +RE_080 = 7.8079259220E-04 + progress = 0.217642 +RE_081 = 8.1373414888E-04 - progress =-0.042190 +RE_082 = 7.1993581495E-04 + progress = 0.115269 +RE_083 = 6.5847202375E-04 + progress = 0.085374 +RE_084 = 6.3545925589E-04 + progress = 0.034949 +RE_085 = 4.6686480162E-04 + progress = 0.265311 +RE_086 = 3.9013415889E-04 + progress = 0.164353 +RE_087 = 3.7127747918E-04 + progress = 0.048334 +RE_088 = 2.4736107822E-04 + progress = 0.333757 +RE_089 = 2.2912383754E-04 + progress = 0.073727 +RE_090 = 2.0953893295E-04 + progress = 0.085477 +RE_091 = 2.0300528705E-04 + progress = 0.031181 +RE_092 = 2.1154473200E-04 - progress =-0.042065 +RE_093 = 1.7780296906E-04 + progress = 0.159502 +RE_094 = 1.6519916779E-04 + progress = 0.070886 +RE_095 = 1.6688439848E-04 - progress =-0.010201 +RE_096 = 1.2028094569E-04 + progress = 0.279256 +RE_097 = 1.1382417815E-04 + progress = 0.053681 +RE_098 = 1.1028425261E-04 + progress = 0.031100 +RE_099 = 9.9098999698E-05 + progress = 0.101422 +RE_100 = 9.9526335848E-05 - progress =-0.004312 +RE_101 = 9.3276184268E-05 + progress = 0.062799 +RE_102 = 8.8895964212E-05 + progress = 0.046960 +RE_103 = 8.5295158551E-05 + progress = 0.040506 +RE_104 = 8.4831453260E-05 + progress = 0.005436 +RE_105 = 8.5267843103E-05 - progress =-0.005144 +RE_106 = 8.6423541367E-05 - progress =-0.013554 +RE_107 = 8.6540627217E-05 - progress =-0.001355 +RE_108 = 8.0148746366E-05 + progress = 0.073860 +RE_109 = 6.6522163960E-05 + progress = 0.170016 +RE_110 = 6.0466828657E-05 + progress = 0.091027 +RE_111 = 4.5385643479E-05 + progress = 0.249413 +RE_112 = 4.3284639745E-05 + progress = 0.046292 +RE_113 = 3.3646183058E-05 + progress = 0.222676 +RE_114 = 3.3630201351E-05 + progress = 0.000475 +RE_115 = 2.4978738216E-05 + progress = 0.257253 +RE_116 = 2.5494978396E-05 - progress =-0.020667 +RE_117 = 2.1745918240E-05 + progress = 0.147051 +RE_118 = 2.0871496926E-05 + progress = 0.040211 +RE_119 = 1.6585822747E-05 + progress = 0.205336 +RE_120 = 1.5631676805E-05 + progress = 0.057528 +RE_121 = 1.2544049147E-05 + progress = 0.197524 +RE_122 = 1.1871391735E-05 + progress = 0.053624 +RE_123 = 1.0600607632E-05 + progress = 0.107046 +RE_124 = 1.0315261788E-05 + progress = 0.026918 +RE_125 = 7.8189560713E-06 + progress = 0.242001 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5079 +--Everything below is processor times-- +Total time: 0.5042 + Initialization time: 0.1325 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.1248 + make particle: 0.0002 + Internal fields: 0.3709 + one solution: 0.3709 + matvec products: 0.3524 + incident beam: 0.0012 + init solver: 0.0023 + one iteration: 0.0032 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/65.625_56.25/CrossSec-Y b/examples/EELS-sphere/scan/65.625_56.25/CrossSec-Y new file mode 100644 index 00000000..c0eb1bce --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_56.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.448561522e-24 +Qext = 1.932704086e-28 +Cabs = 3.17952806e-24 +Qabs = 1.781927576e-28 +Cenh = 3.4485615222E-24 +Crad = 2.6903346256E-25 + +EELS and Cathodoluminescence + +Peels = 6.8979538244E-03 +Pcl = 5.3813173695E-04 diff --git a/examples/EELS-sphere/scan/65.625_56.25/log b/examples/EELS-sphere/scan/65.625_56.25/log new file mode 100644 index 00000000..bdf9bf86 --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_56.25/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/65.625_56.25 -beam electron 100 65.625 56.25 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (65.625,56.25,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.4231164429E-01 + progress = 0.157688 +RE_002 = 8.5929803455E-01 - progress =-0.020166 +RE_003 = 7.1461457504E-01 + progress = 0.168374 +RE_004 = 7.1346881996E-01 + progress = 0.001603 +RE_005 = 7.1651675964E-01 - progress =-0.004272 +RE_006 = 6.3146859790E-01 + progress = 0.118697 +RE_007 = 6.2905286882E-01 + progress = 0.003826 +RE_008 = 5.4485036444E-01 + progress = 0.133856 +RE_009 = 5.2744771157E-01 + progress = 0.031940 +RE_010 = 4.8809573378E-01 + progress = 0.074608 +RE_011 = 4.7443159382E-01 + progress = 0.027995 +RE_012 = 3.7059022059E-01 + progress = 0.218875 +RE_013 = 3.4127110321E-01 + progress = 0.079115 +RE_014 = 3.1122828302E-01 + progress = 0.088032 +RE_015 = 3.1261135288E-01 - progress =-0.004444 +RE_016 = 3.1926993824E-01 - progress =-0.021300 +RE_017 = 3.2509126963E-01 - progress =-0.018233 +RE_018 = 3.2712102225E-01 - progress =-0.006244 +RE_019 = 3.1368346795E-01 -+ progress = 0.041078 +RE_020 = 3.0051257890E-01 + progress = 0.041988 +RE_021 = 2.6110273901E-01 + progress = 0.131142 +RE_022 = 2.4350049491E-01 + progress = 0.067415 +RE_023 = 2.2799707441E-01 + progress = 0.063669 +RE_024 = 2.0263986419E-01 + progress = 0.111217 +RE_025 = 1.7134317504E-01 + progress = 0.154445 +RE_026 = 1.2803113706E-01 + progress = 0.252779 +RE_027 = 1.1958248395E-01 + progress = 0.065989 +RE_028 = 1.0501236591E-01 + progress = 0.121842 +RE_029 = 9.7392804990E-02 + progress = 0.072559 +RE_030 = 9.8591383751E-02 - progress =-0.012307 +RE_031 = 9.8414421783E-02 -+ progress = 0.001795 +RE_032 = 9.4870610107E-02 + progress = 0.036009 +RE_033 = 9.6300459297E-02 - progress =-0.015072 +RE_034 = 8.1298743017E-02 + progress = 0.155780 +RE_035 = 7.9434740511E-02 + progress = 0.022928 +RE_036 = 5.1773595761E-02 + progress = 0.348225 +RE_037 = 4.3649157633E-02 + progress = 0.156922 +RE_038 = 4.2884818987E-02 + progress = 0.017511 +RE_039 = 4.1868688406E-02 + progress = 0.023694 +RE_040 = 3.9992704949E-02 + progress = 0.044806 +RE_041 = 3.9473293010E-02 + progress = 0.012988 +RE_042 = 3.6792193059E-02 + progress = 0.067922 +RE_043 = 3.4887174648E-02 + progress = 0.051778 +RE_044 = 3.3239899889E-02 + progress = 0.047217 +RE_045 = 3.2863052897E-02 + progress = 0.011337 +RE_046 = 3.2104620892E-02 + progress = 0.023079 +RE_047 = 2.8403916506E-02 + progress = 0.115270 +RE_048 = 2.0742082607E-02 + progress = 0.269746 +RE_049 = 1.6973172452E-02 + progress = 0.181704 +RE_050 = 1.3513063505E-02 + progress = 0.203858 +RE_051 = 1.2130073647E-02 + progress = 0.102345 +RE_052 = 1.1592901174E-02 + progress = 0.044284 +RE_053 = 1.0140418767E-02 + progress = 0.125291 +RE_054 = 9.9456041291E-03 + progress = 0.019212 +RE_055 = 8.8748935047E-03 + progress = 0.107657 +RE_056 = 8.7502032480E-03 + progress = 0.014050 +RE_057 = 8.7426026644E-03 + progress = 0.000869 +RE_058 = 8.4220828029E-03 + progress = 0.036662 +RE_059 = 8.2373838022E-03 + progress = 0.021930 +RE_060 = 8.2276531437E-03 + progress = 0.001181 +RE_061 = 7.2209903693E-03 + progress = 0.122351 +RE_062 = 5.2380561628E-03 + progress = 0.274607 +RE_063 = 4.4875769043E-03 + progress = 0.143274 +RE_064 = 4.2922927959E-03 + progress = 0.043517 +RE_065 = 4.3086261211E-03 - progress =-0.003805 +RE_066 = 3.6006357382E-03 + progress = 0.164319 +RE_067 = 3.0466108110E-03 + progress = 0.153869 +RE_068 = 2.7716023980E-03 + progress = 0.090267 +RE_069 = 2.3355001000E-03 + progress = 0.157347 +RE_070 = 1.9896999099E-03 + progress = 0.148063 +RE_071 = 1.9805972979E-03 + progress = 0.004575 +RE_072 = 1.8944191245E-03 + progress = 0.043511 +RE_073 = 1.8985149394E-03 - progress =-0.002162 +RE_074 = 1.5953877441E-03 + progress = 0.159665 +RE_075 = 1.5592580331E-03 + progress = 0.022646 +RE_076 = 1.3781230167E-03 + progress = 0.116167 +RE_077 = 1.2643631720E-03 + progress = 0.082547 +RE_078 = 1.2584145136E-03 + progress = 0.004705 +RE_079 = 1.2194610749E-03 + progress = 0.030954 +RE_080 = 1.2561602503E-03 - progress =-0.030095 +RE_081 = 1.0706052447E-03 + progress = 0.147716 +RE_082 = 9.8529490720E-04 + progress = 0.079684 +RE_083 = 7.6025369287E-04 + progress = 0.228400 +RE_084 = 5.0259358206E-04 + progress = 0.338913 +RE_085 = 4.0724976464E-04 + progress = 0.189704 +RE_086 = 4.0489878414E-04 + progress = 0.005773 +RE_087 = 3.9204963288E-04 + progress = 0.031734 +RE_088 = 3.8525503923E-04 + progress = 0.017331 +RE_089 = 3.5544248262E-04 + progress = 0.077384 +RE_090 = 2.7224992153E-04 + progress = 0.234054 +RE_091 = 2.8646328334E-04 - progress =-0.052207 +RE_092 = 2.9563944660E-04 - progress =-0.032033 +RE_093 = 2.9507564832E-04 -+ progress = 0.001907 +RE_094 = 2.7174684984E-04 + progress = 0.079060 +RE_095 = 2.7452093817E-04 - progress =-0.010208 +RE_096 = 2.1508209597E-04 + progress = 0.216518 +RE_097 = 1.8070707982E-04 + progress = 0.159823 +RE_098 = 1.8104382593E-04 - progress =-0.001863 +RE_099 = 1.6924633896E-04 + progress = 0.065164 +RE_100 = 1.6524335531E-04 + progress = 0.023652 +RE_101 = 1.4046048382E-04 + progress = 0.149978 +RE_102 = 1.1453691021E-04 + progress = 0.184561 +RE_103 = 9.8037445095E-05 + progress = 0.144054 +RE_104 = 5.5833412777E-05 + progress = 0.430489 +RE_105 = 5.4906996037E-05 + progress = 0.016593 +RE_106 = 5.4929523900E-05 - progress =-0.000410 +RE_107 = 4.8036982135E-05 + progress = 0.125480 +RE_108 = 4.7099913020E-05 + progress = 0.019507 +RE_109 = 3.6887901433E-05 + progress = 0.216816 +RE_110 = 3.2892571876E-05 + progress = 0.108310 +RE_111 = 3.1975018089E-05 + progress = 0.027895 +RE_112 = 3.1704121293E-05 + progress = 0.008472 +RE_113 = 3.0997816030E-05 + progress = 0.022278 +RE_114 = 3.1084485845E-05 - progress =-0.002796 +RE_115 = 3.0977293445E-05 + progress = 0.003448 +RE_116 = 3.0390462816E-05 + progress = 0.018944 +RE_117 = 3.0043453058E-05 + progress = 0.011418 +RE_118 = 2.9594492271E-05 + progress = 0.014944 +RE_119 = 2.6785682299E-05 + progress = 0.094910 +RE_120 = 2.5879401648E-05 + progress = 0.033835 +RE_121 = 1.9121897205E-05 + progress = 0.261115 +RE_122 = 1.6405222922E-05 + progress = 0.142071 +RE_123 = 1.2568178088E-05 + progress = 0.233892 +RE_124 = 7.6789656022E-06 + progress = 0.389015 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4323 +--Everything below is processor times-- +Total time: 0.4286 + Initialization time: 0.0915 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.0843 + make particle: 0.0002 + Internal fields: 0.3364 + one solution: 0.3364 + matvec products: 0.3195 + incident beam: 0.0012 + init solver: 0.0024 + one iteration: 0.0032 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/65.625_65.625/CrossSec-Y b/examples/EELS-sphere/scan/65.625_65.625/CrossSec-Y new file mode 100644 index 00000000..102e7fa5 --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_65.625/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.961294425e-24 +Qext = 1.09918345e-28 +Cabs = 1.789158332e-24 +Qabs = 1.002711883e-28 +Cenh = 1.9612944252E-24 +Crad = 1.7213609352E-25 + +EELS and Cathodoluminescence + +Peels = 3.9230613384E-03 +Pcl = 3.4431365570E-04 diff --git a/examples/EELS-sphere/scan/65.625_65.625/log b/examples/EELS-sphere/scan/65.625_65.625/log new file mode 100644 index 00000000..a6d74a81 --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_65.625/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/65.625_65.625 -beam electron 100 65.625 65.625 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (65.625,65.625,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9395767811E-01 + progress = 0.206042 +RE_002 = 7.6795826946E-01 + progress = 0.032747 +RE_003 = 7.3072999245E-01 + progress = 0.048477 +RE_004 = 6.7419765309E-01 + progress = 0.077364 +RE_005 = 6.9386171776E-01 - progress =-0.029167 +RE_006 = 6.5202135786E-01 + progress = 0.060301 +RE_007 = 6.3929134213E-01 + progress = 0.019524 +RE_008 = 6.1435237543E-01 + progress = 0.039010 +RE_009 = 6.3058342620E-01 - progress =-0.026420 +RE_010 = 6.1889635437E-01 -+ progress = 0.018534 +RE_011 = 6.3958286159E-01 - progress =-0.033425 +RE_012 = 6.1506777441E-01 -+ progress = 0.038330 +RE_013 = 5.5291920865E-01 + progress = 0.101043 +RE_014 = 4.9209983085E-01 + progress = 0.109997 +RE_015 = 4.4262707009E-01 + progress = 0.100534 +RE_016 = 4.4748966000E-01 - progress =-0.010986 +RE_017 = 4.0911006272E-01 + progress = 0.085766 +RE_018 = 4.0551456367E-01 + progress = 0.008789 +RE_019 = 3.5815598821E-01 + progress = 0.116786 +RE_020 = 3.5165832647E-01 + progress = 0.018142 +RE_021 = 2.8539980273E-01 + progress = 0.188417 +RE_022 = 2.8500028369E-01 + progress = 0.001400 +RE_023 = 2.3081267553E-01 + progress = 0.190132 +RE_024 = 2.0374952834E-01 + progress = 0.117252 +RE_025 = 1.9317637021E-01 + progress = 0.051893 +RE_026 = 1.6676352093E-01 + progress = 0.136729 +RE_027 = 1.5442593461E-01 + progress = 0.073983 +RE_028 = 1.3266313735E-01 + progress = 0.140927 +RE_029 = 1.3125197889E-01 + progress = 0.010637 +RE_030 = 1.3418621512E-01 - progress =-0.022356 +RE_031 = 1.3114713266E-01 + progress = 0.022648 +RE_032 = 1.1286658354E-01 + progress = 0.139390 +RE_033 = 9.9770574517E-02 + progress = 0.116031 +RE_034 = 9.6847251010E-02 + progress = 0.029300 +RE_035 = 9.7191673662E-02 - progress =-0.003556 +RE_036 = 9.6217076416E-02 + progress = 0.010028 +RE_037 = 8.7691892283E-02 + progress = 0.088604 +RE_038 = 7.7600601158E-02 + progress = 0.115077 +RE_039 = 5.7766234575E-02 + progress = 0.255596 +RE_040 = 4.5483380587E-02 + progress = 0.212630 +RE_041 = 4.2742241741E-02 + progress = 0.060267 +RE_042 = 3.9028331309E-02 + progress = 0.086891 +RE_043 = 3.8272229647E-02 + progress = 0.019373 +RE_044 = 3.5751925532E-02 + progress = 0.065852 +RE_045 = 3.0205110545E-02 + progress = 0.155147 +RE_046 = 2.8293289641E-02 + progress = 0.063295 +RE_047 = 2.5158898927E-02 + progress = 0.110782 +RE_048 = 2.2400812114E-02 + progress = 0.109627 +RE_049 = 2.0387040385E-02 + progress = 0.089897 +RE_050 = 1.8853015146E-02 + progress = 0.075245 +RE_051 = 1.6788905036E-02 + progress = 0.109484 +RE_052 = 1.4860842752E-02 + progress = 0.114841 +RE_053 = 1.4576595929E-02 + progress = 0.019127 +RE_054 = 1.2329019911E-02 + progress = 0.154191 +RE_055 = 1.2174347919E-02 + progress = 0.012545 +RE_056 = 1.0643219417E-02 + progress = 0.125767 +RE_057 = 1.0445053860E-02 + progress = 0.018619 +RE_058 = 1.0701847034E-02 - progress =-0.024585 +RE_059 = 1.0387984078E-02 + progress = 0.029328 +RE_060 = 9.7931852581E-03 + progress = 0.057258 +RE_061 = 8.9548465299E-03 + progress = 0.085604 +RE_062 = 8.5166068471E-03 + progress = 0.048939 +RE_063 = 8.6218012881E-03 - progress =-0.012352 +RE_064 = 8.4084661019E-03 + progress = 0.024744 +RE_065 = 8.2586182916E-03 + progress = 0.017821 +RE_066 = 6.2749212003E-03 + progress = 0.240197 +RE_067 = 5.7224830606E-03 + progress = 0.088039 +RE_068 = 4.3849137224E-03 + progress = 0.233739 +RE_069 = 4.2321276892E-03 + progress = 0.034844 +RE_070 = 4.3155295490E-03 - progress =-0.019707 +RE_071 = 4.2730490054E-03 -+ progress = 0.009844 +RE_072 = 3.5817056042E-03 + progress = 0.161792 +RE_073 = 3.2071370900E-03 + progress = 0.104578 +RE_074 = 2.5020224294E-03 + progress = 0.219858 +RE_075 = 2.1112045371E-03 + progress = 0.156201 +RE_076 = 1.7154994334E-03 + progress = 0.187431 +RE_077 = 1.6827392138E-03 + progress = 0.019097 +RE_078 = 1.6908779910E-03 - progress =-0.004837 +RE_079 = 1.5892300446E-03 + progress = 0.060115 +RE_080 = 1.5879591582E-03 + progress = 0.000800 +RE_081 = 1.4803107117E-03 + progress = 0.067790 +RE_082 = 1.4523438416E-03 + progress = 0.018893 +RE_083 = 1.0585298094E-03 + progress = 0.271158 +RE_084 = 8.7987014456E-04 + progress = 0.168781 +RE_085 = 8.9873591325E-04 - progress =-0.021442 +RE_086 = 9.1795680267E-04 - progress =-0.021387 +RE_087 = 8.4281342542E-04 + progress = 0.081859 +RE_088 = 7.4781915173E-04 + progress = 0.112711 +RE_089 = 6.5160752648E-04 + progress = 0.128656 +RE_090 = 5.9094354797E-04 + progress = 0.093099 +RE_091 = 5.4794847100E-04 + progress = 0.072757 +RE_092 = 4.6480707198E-04 + progress = 0.151732 +RE_093 = 3.4660117381E-04 + progress = 0.254312 +RE_094 = 2.4491659076E-04 + progress = 0.293376 +RE_095 = 2.3465504038E-04 + progress = 0.041898 +RE_096 = 1.9504352071E-04 + progress = 0.168807 +RE_097 = 1.8378982804E-04 + progress = 0.057698 +RE_098 = 1.6230688261E-04 + progress = 0.116889 +RE_099 = 1.5293934690E-04 + progress = 0.057715 +RE_100 = 1.5487736956E-04 - progress =-0.012672 +RE_101 = 1.5260516764E-04 + progress = 0.014671 +RE_102 = 1.5342113456E-04 - progress =-0.005347 +RE_103 = 1.4772985336E-04 + progress = 0.037096 +RE_104 = 1.4557532269E-04 + progress = 0.014584 +RE_105 = 1.3408729186E-04 + progress = 0.078915 +RE_106 = 1.3184506627E-04 + progress = 0.016722 +RE_107 = 7.0954570085E-05 + progress = 0.461834 +RE_108 = 6.1861822213E-05 + progress = 0.128149 +RE_109 = 4.4278990950E-05 + progress = 0.284228 +RE_110 = 4.3993664606E-05 + progress = 0.006444 +RE_111 = 3.3470517634E-05 + progress = 0.239197 +RE_112 = 3.3954992551E-05 - progress =-0.014475 +RE_113 = 3.3581538756E-05 -+ progress = 0.010998 +RE_114 = 3.4542881299E-05 - progress =-0.028627 +RE_115 = 3.3731665410E-05 -+ progress = 0.023484 +RE_116 = 2.7888589842E-05 + progress = 0.173222 +RE_117 = 2.5438042454E-05 + progress = 0.087869 +RE_118 = 2.4346675420E-05 + progress = 0.042903 +RE_119 = 2.0443901127E-05 + progress = 0.160300 +RE_120 = 2.0432308812E-05 + progress = 0.000567 +RE_121 = 2.0728136856E-05 - progress =-0.014478 +RE_122 = 2.0970351372E-05 - progress =-0.011685 +RE_123 = 1.6797081195E-05 + progress = 0.199008 +RE_124 = 1.5312901836E-05 + progress = 0.088359 +RE_125 = 8.9980536498E-06 + progress = 0.412387 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5166 +--Everything below is processor times-- +Total time: 0.5096 + Initialization time: 0.1341 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1267 + make particle: 0.0002 + Internal fields: 0.3750 + one solution: 0.3750 + matvec products: 0.3564 + incident beam: 0.0016 + init solver: 0.0030 + one iteration: 0.0022 + matvec products: 0.0021 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/65.625_75.0/CrossSec-Y b/examples/EELS-sphere/scan/65.625_75.0/CrossSec-Y new file mode 100644 index 00000000..ba38541d --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_75.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.126496292e-24 +Qext = 6.313310559e-29 +Cabs = 1.01879431e-24 +Qabs = 5.709707983e-29 +Cenh = 1.1264962923E-24 +Crad = 1.0770198262E-25 + +EELS and Cathodoluminescence + +Peels = 2.2532639645E-03 +Pcl = 2.1542991133E-04 diff --git a/examples/EELS-sphere/scan/65.625_75.0/log b/examples/EELS-sphere/scan/65.625_75.0/log new file mode 100644 index 00000000..a255735c --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_75.0/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/65.625_75.0 -beam electron 100 65.625 75.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (65.625,75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8727359704E-01 + progress = 0.212726 +RE_002 = 7.3361792770E-01 + progress = 0.068154 +RE_003 = 7.4598796339E-01 - progress =-0.016862 +RE_004 = 7.7644793749E-01 - progress =-0.040832 +RE_005 = 8.2633649672E-01 - progress =-0.064252 +RE_006 = 8.5561882046E-01 - progress =-0.035436 +RE_007 = 8.6869265523E-01 - progress =-0.015280 +RE_008 = 7.2708707457E-01 + progress = 0.163010 +RE_009 = 6.6717912545E-01 + progress = 0.082394 +RE_010 = 6.6948273592E-01 - progress =-0.003453 +RE_011 = 6.8015864125E-01 - progress =-0.015946 +RE_012 = 6.7629288364E-01 -+ progress = 0.005684 +RE_013 = 6.9092991354E-01 - progress =-0.021643 +RE_014 = 7.0055072756E-01 - progress =-0.013924 +RE_015 = 6.3402974266E-01 + progress = 0.094955 +RE_016 = 5.5353004599E-01 + progress = 0.126965 +RE_017 = 4.7584025132E-01 + progress = 0.140353 +RE_018 = 4.0954946836E-01 + progress = 0.139313 +RE_019 = 3.1982683777E-01 + progress = 0.219076 +RE_020 = 3.1384765550E-01 + progress = 0.018695 +RE_021 = 3.2254042492E-01 - progress =-0.027697 +RE_022 = 2.9711751144E-01 + progress = 0.078821 +RE_023 = 2.3949857994E-01 + progress = 0.193926 +RE_024 = 1.8198334274E-01 + progress = 0.240149 +RE_025 = 1.4708120922E-01 + progress = 0.191788 +RE_026 = 1.3504335548E-01 + progress = 0.081845 +RE_027 = 1.1063156930E-01 + progress = 0.180770 +RE_028 = 9.6437573967E-02 + progress = 0.128300 +RE_029 = 9.5654435649E-02 + progress = 0.008121 +RE_030 = 9.6192261357E-02 - progress =-0.005623 +RE_031 = 9.5838294530E-02 -+ progress = 0.003680 +RE_032 = 9.6634351842E-02 - progress =-0.008306 +RE_033 = 9.5654371662E-02 + progress = 0.010141 +RE_034 = 9.4972639560E-02 + progress = 0.007127 +RE_035 = 9.4384505549E-02 + progress = 0.006193 +RE_036 = 9.1288166508E-02 + progress = 0.032806 +RE_037 = 7.9396977973E-02 + progress = 0.130260 +RE_038 = 7.6649047532E-02 + progress = 0.034610 +RE_039 = 4.6628564789E-02 + progress = 0.391662 +RE_040 = 3.7073197158E-02 + progress = 0.204925 +RE_041 = 3.1842537107E-02 + progress = 0.141090 +RE_042 = 2.7920171247E-02 + progress = 0.123180 +RE_043 = 2.6145447214E-02 + progress = 0.063564 +RE_044 = 2.5480489289E-02 + progress = 0.025433 +RE_045 = 2.3403382234E-02 + progress = 0.081518 +RE_046 = 2.2617832351E-02 + progress = 0.033566 +RE_047 = 1.9968766868E-02 + progress = 0.117123 +RE_048 = 1.8858064022E-02 + progress = 0.055622 +RE_049 = 1.7901836088E-02 + progress = 0.050707 +RE_050 = 1.7804205529E-02 + progress = 0.005454 +RE_051 = 1.7647135291E-02 + progress = 0.008822 +RE_052 = 1.7679639053E-02 - progress =-0.001842 +RE_053 = 1.6552829612E-02 + progress = 0.063735 +RE_054 = 1.4353308470E-02 + progress = 0.132879 +RE_055 = 1.2380988389E-02 + progress = 0.137412 +RE_056 = 1.2281570291E-02 + progress = 0.008030 +RE_057 = 1.1427564225E-02 + progress = 0.069536 +RE_058 = 8.9864390596E-03 + progress = 0.213617 +RE_059 = 8.0506328476E-03 + progress = 0.104135 +RE_060 = 7.7144294403E-03 + progress = 0.041761 +RE_061 = 6.8938446122E-03 + progress = 0.106370 +RE_062 = 6.0810772672E-03 + progress = 0.117898 +RE_063 = 6.0817899608E-03 - progress =-0.000117 +RE_064 = 5.9045562238E-03 + progress = 0.029142 +RE_065 = 5.1547206662E-03 + progress = 0.126993 +RE_066 = 3.5751270698E-03 + progress = 0.306436 +RE_067 = 3.4317038026E-03 + progress = 0.040117 +RE_068 = 2.5171969135E-03 + progress = 0.266488 +RE_069 = 2.3604676103E-03 + progress = 0.062263 +RE_070 = 2.0830688464E-03 + progress = 0.117519 +RE_071 = 1.9865982129E-03 + progress = 0.046312 +RE_072 = 1.8181497487E-03 + progress = 0.084792 +RE_073 = 1.8125438607E-03 + progress = 0.003083 +RE_074 = 1.7006993626E-03 + progress = 0.061706 +RE_075 = 1.6343505528E-03 + progress = 0.039013 +RE_076 = 1.6110579193E-03 + progress = 0.014252 +RE_077 = 1.5602435259E-03 + progress = 0.031541 +RE_078 = 1.5063073173E-03 + progress = 0.034569 +RE_079 = 1.4626366999E-03 + progress = 0.028992 +RE_080 = 1.4640444212E-03 - progress =-0.000962 +RE_081 = 1.2365845531E-03 + progress = 0.155364 +RE_082 = 1.1341175343E-03 + progress = 0.082863 +RE_083 = 1.1085706684E-03 + progress = 0.022526 +RE_084 = 8.3471670277E-04 + progress = 0.247033 +RE_085 = 6.0855594493E-04 + progress = 0.270943 +RE_086 = 6.3348854782E-04 - progress =-0.040970 +RE_087 = 3.4251703237E-04 + progress = 0.459316 +RE_088 = 3.6920704013E-04 - progress =-0.077923 +RE_089 = 3.7844460293E-04 - progress =-0.025020 +RE_090 = 2.5974457067E-04 + progress = 0.313652 +RE_091 = 2.6805108575E-04 - progress =-0.031980 +RE_092 = 2.3414459011E-04 + progress = 0.126493 +RE_093 = 2.4941521639E-04 - progress =-0.065219 +RE_094 = 2.4896583355E-04 -+ progress = 0.001802 +RE_095 = 2.4909433732E-04 - progress =-0.000516 +RE_096 = 2.4777201961E-04 -+ progress = 0.005309 +RE_097 = 2.3963289724E-04 -+ progress = 0.032849 +RE_098 = 2.2159028552E-04 + progress = 0.075293 +RE_099 = 1.8586702494E-04 + progress = 0.161213 +RE_100 = 1.7887019591E-04 + progress = 0.037644 +RE_101 = 1.2971554769E-04 + progress = 0.274806 +RE_102 = 1.0391478429E-04 + progress = 0.198903 +RE_103 = 1.0403919335E-04 - progress =-0.001197 +RE_104 = 1.0141552076E-04 + progress = 0.025218 +RE_105 = 7.9121973007E-05 + progress = 0.219824 +RE_106 = 7.6849791817E-05 + progress = 0.028717 +RE_107 = 6.2288670370E-05 + progress = 0.189475 +RE_108 = 5.8442701332E-05 + progress = 0.061744 +RE_109 = 5.6098737822E-05 + progress = 0.040107 +RE_110 = 5.6505338860E-05 - progress =-0.007248 +RE_111 = 5.1763481819E-05 + progress = 0.083919 +RE_112 = 4.9388603266E-05 + progress = 0.045879 +RE_113 = 4.6611615863E-05 + progress = 0.056227 +RE_114 = 3.9152961884E-05 + progress = 0.160017 +RE_115 = 3.6911492825E-05 + progress = 0.057249 +RE_116 = 2.8518780611E-05 + progress = 0.227374 +RE_117 = 2.8983980994E-05 - progress =-0.016312 +RE_118 = 2.5053980607E-05 + progress = 0.135592 +RE_119 = 2.3926393346E-05 + progress = 0.045006 +RE_120 = 1.6189715678E-05 + progress = 0.323353 +RE_121 = 1.5207666569E-05 + progress = 0.060659 +RE_122 = 1.1809246837E-05 + progress = 0.223468 +RE_123 = 9.4849826611E-06 + progress = 0.196817 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5236 +--Everything below is processor times-- +Total time: 0.5182 + Initialization time: 0.1310 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.1233 + make particle: 0.0003 + Internal fields: 0.3864 + one solution: 0.3864 + matvec products: 0.3662 + incident beam: 0.0017 + init solver: 0.0033 + one iteration: 0.0035 + matvec products: 0.0034 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/65.625_84.375/CrossSec-Y b/examples/EELS-sphere/scan/65.625_84.375/CrossSec-Y new file mode 100644 index 00000000..0795ddbf --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_84.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.549805186e-25 +Qext = 3.670758131e-29 +Cabs = 5.883183251e-25 +Qabs = 3.297158029e-29 +Cenh = 6.5498051860E-25 +Crad = 6.6662193458E-26 + +EELS and Cathodoluminescence + +Peels = 1.3101188261E-03 +Pcl = 1.3334044625E-04 diff --git a/examples/EELS-sphere/scan/65.625_84.375/log b/examples/EELS-sphere/scan/65.625_84.375/log new file mode 100644 index 00000000..a72985af --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_84.375/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/65.625_84.375 -beam electron 100 65.625 84.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (65.625,84.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8805774540E-01 + progress = 0.211942 +RE_002 = 7.1985405176E-01 + progress = 0.086547 +RE_003 = 7.6311099708E-01 - progress =-0.060091 +RE_004 = 7.0514722709E-01 + progress = 0.075957 +RE_005 = 7.2538570517E-01 - progress =-0.028701 +RE_006 = 7.3416765010E-01 - progress =-0.012107 +RE_007 = 7.2236478774E-01 -+ progress = 0.016077 +RE_008 = 7.2759055556E-01 - progress =-0.007234 +RE_009 = 7.5677726581E-01 - progress =-0.040114 +RE_010 = 6.4388023112E-01 + progress = 0.149181 +RE_011 = 6.4222037507E-01 + progress = 0.002578 +RE_012 = 6.2334659998E-01 + progress = 0.029388 +RE_013 = 6.2242093541E-01 + progress = 0.001485 +RE_014 = 6.2126665791E-01 + progress = 0.001854 +RE_015 = 4.7783758219E-01 + progress = 0.230866 +RE_016 = 4.5357901845E-01 + progress = 0.050767 +RE_017 = 3.7907949573E-01 + progress = 0.164248 +RE_018 = 3.6905287637E-01 + progress = 0.026450 +RE_019 = 3.1953933765E-01 + progress = 0.134164 +RE_020 = 3.1960830644E-01 - progress =-0.000216 +RE_021 = 2.4053311142E-01 + progress = 0.247413 +RE_022 = 2.4104427655E-01 - progress =-0.002125 +RE_023 = 2.0387215680E-01 + progress = 0.154213 +RE_024 = 1.6876279873E-01 + progress = 0.172213 +RE_025 = 1.4279614499E-01 + progress = 0.153865 +RE_026 = 1.3205327339E-01 + progress = 0.075232 +RE_027 = 1.0951491691E-01 + progress = 0.170676 +RE_028 = 1.0270424470E-01 + progress = 0.062189 +RE_029 = 1.0201079483E-01 + progress = 0.006752 +RE_030 = 9.9695948427E-02 + progress = 0.022692 +RE_031 = 9.9685045688E-02 + progress = 0.000109 +RE_032 = 1.0127592223E-01 - progress =-0.015959 +RE_033 = 1.0162870007E-01 - progress =-0.003483 +RE_034 = 1.0200801432E-01 - progress =-0.003732 +RE_035 = 9.9064614772E-02 + progress = 0.028855 +RE_036 = 9.5042134532E-02 + progress = 0.040605 +RE_037 = 7.5554250922E-02 + progress = 0.205045 +RE_038 = 6.7572208773E-02 + progress = 0.105646 +RE_039 = 4.5377341938E-02 + progress = 0.328461 +RE_040 = 3.5115618825E-02 + progress = 0.226142 +RE_041 = 2.7657884511E-02 + progress = 0.212377 +RE_042 = 2.4583910089E-02 + progress = 0.111143 +RE_043 = 2.3055736916E-02 + progress = 0.062162 +RE_044 = 2.1588276277E-02 + progress = 0.063648 +RE_045 = 2.1019095569E-02 + progress = 0.026365 +RE_046 = 2.0091880386E-02 + progress = 0.044113 +RE_047 = 1.8567777000E-02 + progress = 0.075857 +RE_048 = 1.8525814225E-02 + progress = 0.002260 +RE_049 = 1.7919403551E-02 + progress = 0.032733 +RE_050 = 1.7751613977E-02 + progress = 0.009364 +RE_051 = 1.7869307668E-02 - progress =-0.006630 +RE_052 = 1.7542964619E-02 + progress = 0.018263 +RE_053 = 1.7387003197E-02 + progress = 0.008890 +RE_054 = 1.4603783822E-02 + progress = 0.160075 +RE_055 = 1.2913674386E-02 + progress = 0.115731 +RE_056 = 1.1515876421E-02 + progress = 0.108242 +RE_057 = 1.0531434437E-02 + progress = 0.085486 +RE_058 = 8.4520306847E-03 + progress = 0.197447 +RE_059 = 7.3212817963E-03 + progress = 0.133784 +RE_060 = 7.0457067393E-03 + progress = 0.037640 +RE_061 = 6.9522426456E-03 + progress = 0.013265 +RE_062 = 4.5296487071E-03 + progress = 0.348462 +RE_063 = 4.5316109527E-03 - progress =-0.000433 +RE_064 = 4.5587961196E-03 - progress =-0.005999 +RE_065 = 4.1729792477E-03 + progress = 0.084631 +RE_066 = 3.7310886051E-03 + progress = 0.105893 +RE_067 = 3.7257416539E-03 + progress = 0.001433 +RE_068 = 3.1218897397E-03 + progress = 0.162076 +RE_069 = 3.0524212826E-03 + progress = 0.022252 +RE_070 = 2.4741301315E-03 + progress = 0.189453 +RE_071 = 1.7903244568E-03 + progress = 0.276382 +RE_072 = 1.5034460598E-03 + progress = 0.160238 +RE_073 = 1.1805926143E-03 + progress = 0.214742 +RE_074 = 1.0751236349E-03 + progress = 0.089336 +RE_075 = 1.0519186539E-03 + progress = 0.021584 +RE_076 = 9.3399824311E-04 + progress = 0.112100 +RE_077 = 9.7172736421E-04 - progress =-0.040395 +RE_078 = 9.7401282498E-04 - progress =-0.002352 +RE_079 = 9.9468812180E-04 - progress =-0.021227 +RE_080 = 9.9219617996E-04 -+ progress = 0.002505 +RE_081 = 9.4838751293E-04 -+ progress = 0.044153 +RE_082 = 9.1430905083E-04 + progress = 0.035933 +RE_083 = 9.0634989853E-04 + progress = 0.008705 +RE_084 = 8.0009194502E-04 + progress = 0.117237 +RE_085 = 5.8211863423E-04 + progress = 0.272435 +RE_086 = 4.9814727271E-04 + progress = 0.144251 +RE_087 = 2.5004299916E-04 + progress = 0.498054 +RE_088 = 2.2620876245E-04 + progress = 0.095321 +RE_089 = 2.3575632117E-04 - progress =-0.042207 +RE_090 = 1.9573590092E-04 + progress = 0.169753 +RE_091 = 1.7498247751E-04 + progress = 0.106028 +RE_092 = 1.7699714764E-04 - progress =-0.011514 +RE_093 = 1.7527103674E-04 -+ progress = 0.009752 +RE_094 = 1.7634969884E-04 - progress =-0.006154 +RE_095 = 1.7090416519E-04 + progress = 0.030879 +RE_096 = 1.7147727833E-04 - progress =-0.003353 +RE_097 = 1.2480446654E-04 + progress = 0.272181 +RE_098 = 1.0419973958E-04 + progress = 0.165096 +RE_099 = 9.9711014507E-05 + progress = 0.043078 +RE_100 = 7.9603458904E-05 + progress = 0.201658 +RE_101 = 7.3345115313E-05 + progress = 0.078619 +RE_102 = 6.4741664278E-05 + progress = 0.117301 +RE_103 = 6.2175634571E-05 + progress = 0.039635 +RE_104 = 5.4004011872E-05 + progress = 0.131428 +RE_105 = 5.1236359514E-05 + progress = 0.051249 +RE_106 = 4.9905038601E-05 + progress = 0.025984 +RE_107 = 4.7106366819E-05 + progress = 0.056080 +RE_108 = 4.7068249834E-05 + progress = 0.000809 +RE_109 = 4.4999404560E-05 + progress = 0.043954 +RE_110 = 4.2384672604E-05 + progress = 0.058106 +RE_111 = 4.1500812606E-05 + progress = 0.020853 +RE_112 = 3.4821154866E-05 + progress = 0.160952 +RE_113 = 2.8166183367E-05 + progress = 0.191119 +RE_114 = 2.4335770819E-05 + progress = 0.135993 +RE_115 = 2.2326493498E-05 + progress = 0.082565 +RE_116 = 1.8562405097E-05 + progress = 0.168593 +RE_117 = 1.7719476350E-05 + progress = 0.045411 +RE_118 = 1.6352282711E-05 + progress = 0.077158 +RE_119 = 1.6074246592E-05 + progress = 0.017003 +RE_120 = 1.3262455245E-05 + progress = 0.174925 +RE_121 = 1.2908215334E-05 + progress = 0.026710 +RE_122 = 1.1977946001E-05 + progress = 0.072068 +RE_123 = 1.1937066754E-05 + progress = 0.003413 +RE_124 = 9.9210349962E-06 + progress = 0.168888 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4714 +--Everything below is processor times-- +Total time: 0.4680 + Initialization time: 0.1332 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1262 + make particle: 0.0002 + Internal fields: 0.3342 + one solution: 0.3342 + matvec products: 0.3168 + incident beam: 0.0017 + init solver: 0.0033 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/65.625_9.375/CrossSec-Y b/examples/EELS-sphere/scan/65.625_9.375/CrossSec-Y new file mode 100644 index 00000000..0b5ec953 --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_9.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.623017994e-23 +Qext = 9.096005649e-28 +Cabs = 1.539423778e-23 +Qabs = 8.627512103e-28 +Cenh = 1.6230179938E-23 +Crad = 8.3594215409E-25 + +EELS and Cathodoluminescence + +Peels = 3.2464269827E-02 +Pcl = 1.6720856918E-03 diff --git a/examples/EELS-sphere/scan/65.625_9.375/log b/examples/EELS-sphere/scan/65.625_9.375/log new file mode 100644 index 00000000..5ef8cb0b --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_9.375/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/65.625_9.375 -beam electron 100 65.625 9.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (65.625,9.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.9761681771E-01 + progress = 0.102383 +RE_002 = 7.9376514231E-01 + progress = 0.115697 +RE_003 = 8.0404439434E-01 - progress =-0.012950 +RE_004 = 8.3039374682E-01 - progress =-0.032771 +RE_005 = 7.5335292098E-01 + progress = 0.092776 +RE_006 = 6.0169764684E-01 + progress = 0.201307 +RE_007 = 6.0190157904E-01 - progress =-0.000339 +RE_008 = 4.4748806783E-01 + progress = 0.256543 +RE_009 = 3.6790027928E-01 + progress = 0.177855 +RE_010 = 3.7053578693E-01 - progress =-0.007164 +RE_011 = 3.2919636942E-01 + progress = 0.111567 +RE_012 = 3.2165829726E-01 + progress = 0.022898 +RE_013 = 3.1618205079E-01 + progress = 0.017025 +RE_014 = 2.6411771649E-01 + progress = 0.164666 +RE_015 = 2.3382090361E-01 + progress = 0.114710 +RE_016 = 2.2856475274E-01 + progress = 0.022479 +RE_017 = 2.0586659891E-01 + progress = 0.099307 +RE_018 = 1.8348655952E-01 + progress = 0.108711 +RE_019 = 1.8703641368E-01 - progress =-0.019347 +RE_020 = 1.7299262587E-01 + progress = 0.075086 +RE_021 = 1.3216565183E-01 + progress = 0.236004 +RE_022 = 1.3293302149E-01 - progress =-0.005806 +RE_023 = 1.2491659402E-01 + progress = 0.060304 +RE_024 = 1.1958988881E-01 + progress = 0.042642 +RE_025 = 1.1865341192E-01 + progress = 0.007831 +RE_026 = 1.1055371632E-01 + progress = 0.068263 +RE_027 = 1.0189618184E-01 + progress = 0.078311 +RE_028 = 9.8783191158E-02 + progress = 0.030551 +RE_029 = 9.7726789528E-02 + progress = 0.010694 +RE_030 = 9.7493096082E-02 + progress = 0.002391 +RE_031 = 9.7308888247E-02 + progress = 0.001889 +RE_032 = 8.6695309234E-02 + progress = 0.109071 +RE_033 = 8.2888945342E-02 + progress = 0.043905 +RE_034 = 7.6072971618E-02 + progress = 0.082230 +RE_035 = 7.2574388694E-02 + progress = 0.045990 +RE_036 = 6.8279541055E-02 + progress = 0.059179 +RE_037 = 5.3063981098E-02 + progress = 0.222842 +RE_038 = 5.2670366736E-02 + progress = 0.007418 +RE_039 = 3.9426484375E-02 + progress = 0.251448 +RE_040 = 3.6159767916E-02 + progress = 0.082856 +RE_041 = 3.6999644075E-02 - progress =-0.023227 +RE_042 = 3.4694687221E-02 + progress = 0.062297 +RE_043 = 3.5380520777E-02 - progress =-0.019768 +RE_044 = 2.7253200029E-02 + progress = 0.229712 +RE_045 = 2.6741005029E-02 + progress = 0.018794 +RE_046 = 2.2640650738E-02 + progress = 0.153336 +RE_047 = 1.6995287434E-02 + progress = 0.249346 +RE_048 = 1.6950174633E-02 + progress = 0.002654 +RE_049 = 1.2808680710E-02 + progress = 0.244333 +RE_050 = 1.2175187136E-02 + progress = 0.049458 +RE_051 = 1.1941924361E-02 + progress = 0.019159 +RE_052 = 1.0753578725E-02 + progress = 0.099510 +RE_053 = 1.0662970635E-02 + progress = 0.008426 +RE_054 = 1.0689097000E-02 - progress =-0.002450 +RE_055 = 9.1082482267E-03 + progress = 0.147894 +RE_056 = 7.3685160765E-03 + progress = 0.191006 +RE_057 = 5.8444708439E-03 + progress = 0.206832 +RE_058 = 5.2899176997E-03 + progress = 0.094885 +RE_059 = 4.9818670558E-03 + progress = 0.058234 +RE_060 = 4.6190754958E-03 + progress = 0.072822 +RE_061 = 3.1599016627E-03 + progress = 0.315902 +RE_062 = 3.0004585321E-03 + progress = 0.050458 +RE_063 = 2.6247249485E-03 + progress = 0.125225 +RE_064 = 2.4727512082E-03 + progress = 0.057901 +RE_065 = 2.2647790980E-03 + progress = 0.084106 +RE_066 = 2.2542922465E-03 + progress = 0.004630 +RE_067 = 2.0862614798E-03 + progress = 0.074538 +RE_068 = 1.7448705388E-03 + progress = 0.163638 +RE_069 = 1.3940236713E-03 + progress = 0.201073 +RE_070 = 1.1376544299E-03 + progress = 0.183906 +RE_071 = 1.0176009010E-03 + progress = 0.105527 +RE_072 = 1.0395739395E-03 - progress =-0.021593 +RE_073 = 9.3483427133E-04 + progress = 0.100752 +RE_074 = 9.1269025683E-04 + progress = 0.023688 +RE_075 = 8.9898274854E-04 + progress = 0.015019 +RE_076 = 8.7688994780E-04 + progress = 0.024575 +RE_077 = 8.8323928132E-04 - progress =-0.007241 +RE_078 = 8.7539983031E-04 + progress = 0.008876 +RE_079 = 8.8123410423E-04 - progress =-0.006665 +RE_080 = 8.1818318364E-04 + progress = 0.071548 +RE_081 = 7.9175881139E-04 + progress = 0.032296 +RE_082 = 7.2999407397E-04 + progress = 0.078010 +RE_083 = 7.1061570904E-04 + progress = 0.026546 +RE_084 = 5.3968655368E-04 + progress = 0.240537 +RE_085 = 5.5110282849E-04 - progress =-0.021154 +RE_086 = 4.0707506876E-04 + progress = 0.261345 +RE_087 = 3.6743967789E-04 + progress = 0.097366 +RE_088 = 3.4038331710E-04 + progress = 0.073635 +RE_089 = 3.2198478581E-04 + progress = 0.054052 +RE_090 = 3.1900301549E-04 + progress = 0.009261 +RE_091 = 3.1264225187E-04 + progress = 0.019940 +RE_092 = 3.2217652435E-04 - progress =-0.030496 +RE_093 = 3.3066464954E-04 - progress =-0.026346 +RE_094 = 3.4060779560E-04 - progress =-0.030070 +RE_095 = 3.5185323333E-04 - progress =-0.033016 +RE_096 = 3.4874144004E-04 -+ progress = 0.008844 +RE_097 = 3.5240431036E-04 - progress =-0.010503 +RE_098 = 3.4147969201E-04 -+ progress = 0.031000 +RE_099 = 3.3481006090E-04 -+ progress = 0.019532 +RE_100 = 2.8559219993E-04 + progress = 0.147002 +RE_101 = 2.7400614912E-04 + progress = 0.040569 +RE_102 = 2.4061680889E-04 + progress = 0.121856 +RE_103 = 1.8956217375E-04 + progress = 0.212182 +RE_104 = 1.6157295218E-04 + progress = 0.147652 +RE_105 = 9.9779012143E-05 + progress = 0.382452 +RE_106 = 9.0032815335E-05 + progress = 0.097678 +RE_107 = 5.3183951633E-05 + progress = 0.409283 +RE_108 = 4.7582586692E-05 + progress = 0.105321 +RE_109 = 4.0339410545E-05 + progress = 0.152223 +RE_110 = 3.9519475792E-05 + progress = 0.020326 +RE_111 = 3.5116054412E-05 + progress = 0.111424 +RE_112 = 3.4238384207E-05 + progress = 0.024993 +RE_113 = 3.2284612469E-05 + progress = 0.057064 +RE_114 = 3.2487630871E-05 - progress =-0.006288 +RE_115 = 2.6027208071E-05 + progress = 0.198858 +RE_116 = 2.2810469890E-05 + progress = 0.123591 +RE_117 = 2.0733221599E-05 + progress = 0.091066 +RE_118 = 1.8793829241E-05 + progress = 0.093540 +RE_119 = 1.3413206551E-05 + progress = 0.286297 +RE_120 = 1.1519950966E-05 + progress = 0.141149 +RE_121 = 1.0167250503E-05 + progress = 0.117422 +RE_122 = 1.0226613462E-05 - progress =-0.005839 +RE_123 = 1.0374044799E-05 - progress =-0.014416 +RE_124 = 1.0593729092E-05 - progress =-0.021176 +RE_125 = 7.6109950143E-06 + progress = 0.281557 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5605 +--Everything below is processor times-- +Total time: 0.5265 + Initialization time: 0.1129 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1054 + make particle: 0.0003 + Internal fields: 0.4127 + one solution: 0.4127 + matvec products: 0.3898 + incident beam: 0.0015 + init solver: 0.0034 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/65.625_93.75/CrossSec-Y b/examples/EELS-sphere/scan/65.625_93.75/CrossSec-Y new file mode 100644 index 00000000..4a7ec946 --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_93.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.833538934e-25 +Qext = 2.148459964e-29 +Cabs = 3.424600058e-25 +Qabs = 1.919275177e-29 +Cenh = 3.8335389344E-25 +Crad = 4.0893887679E-26 + +EELS and Cathodoluminescence + +Peels = 7.6680013922E-04 +Pcl = 8.1797626950E-05 diff --git a/examples/EELS-sphere/scan/65.625_93.75/log b/examples/EELS-sphere/scan/65.625_93.75/log new file mode 100644 index 00000000..787124db --- /dev/null +++ b/examples/EELS-sphere/scan/65.625_93.75/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/65.625_93.75 -beam electron 100 65.625 93.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (65.625,93.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9226165364E-01 + progress = 0.207738 +RE_002 = 7.2919327656E-01 + progress = 0.079605 +RE_003 = 7.5855564544E-01 - progress =-0.040267 +RE_004 = 7.0368924824E-01 + progress = 0.072330 +RE_005 = 6.9917677163E-01 + progress = 0.006413 +RE_006 = 6.7700142121E-01 + progress = 0.031716 +RE_007 = 6.6018231920E-01 + progress = 0.024844 +RE_008 = 6.7053639793E-01 - progress =-0.015684 +RE_009 = 6.7835516527E-01 - progress =-0.011660 +RE_010 = 6.6313863729E-01 -+ progress = 0.022432 +RE_011 = 6.5310006585E-01 + progress = 0.015138 +RE_012 = 6.4604665249E-01 + progress = 0.010800 +RE_013 = 6.3719927997E-01 + progress = 0.013695 +RE_014 = 6.3409754297E-01 + progress = 0.004868 +RE_015 = 5.4271850472E-01 + progress = 0.144109 +RE_016 = 5.3176581465E-01 + progress = 0.020181 +RE_017 = 3.5902199660E-01 + progress = 0.324849 +RE_018 = 3.5218599691E-01 + progress = 0.019041 +RE_019 = 3.4390187888E-01 + progress = 0.023522 +RE_020 = 3.4014605849E-01 + progress = 0.010921 +RE_021 = 2.2699799315E-01 + progress = 0.332646 +RE_022 = 1.9566298000E-01 + progress = 0.138041 +RE_023 = 1.4610247094E-01 + progress = 0.253295 +RE_024 = 1.2954813612E-01 + progress = 0.113306 +RE_025 = 1.1790007994E-01 + progress = 0.089913 +RE_026 = 1.1864569998E-01 - progress =-0.006324 +RE_027 = 1.1923598678E-01 - progress =-0.004975 +RE_028 = 9.1871612934E-02 + progress = 0.229498 +RE_029 = 8.9154323295E-02 + progress = 0.029577 +RE_030 = 8.7073710437E-02 + progress = 0.023337 +RE_031 = 8.7353311335E-02 - progress =-0.003211 +RE_032 = 8.0979824080E-02 + progress = 0.072962 +RE_033 = 7.6981414556E-02 + progress = 0.049375 +RE_034 = 7.4956129226E-02 + progress = 0.026309 +RE_035 = 7.4357674948E-02 + progress = 0.007984 +RE_036 = 6.8643774661E-02 + progress = 0.076843 +RE_037 = 4.5339734052E-02 + progress = 0.339492 +RE_038 = 4.5032978109E-02 + progress = 0.006766 +RE_039 = 3.4441823335E-02 + progress = 0.235187 +RE_040 = 3.4832790115E-02 - progress =-0.011352 +RE_041 = 3.2989281167E-02 + progress = 0.052925 +RE_042 = 3.3337652988E-02 - progress =-0.010560 +RE_043 = 3.4603704609E-02 - progress =-0.037977 +RE_044 = 2.6624365040E-02 + progress = 0.230592 +RE_045 = 2.6364270337E-02 + progress = 0.009769 +RE_046 = 1.9522617349E-02 + progress = 0.259505 +RE_047 = 1.8589847758E-02 + progress = 0.047779 +RE_048 = 1.3800819704E-02 + progress = 0.257615 +RE_049 = 1.2700242550E-02 + progress = 0.079747 +RE_050 = 1.2402484781E-02 + progress = 0.023445 +RE_051 = 1.2008651930E-02 + progress = 0.031754 +RE_052 = 1.2209810193E-02 - progress =-0.016751 +RE_053 = 1.2546842468E-02 - progress =-0.027603 +RE_054 = 1.0703546257E-02 + progress = 0.146913 +RE_055 = 1.0219260934E-02 + progress = 0.045245 +RE_056 = 9.2688641594E-03 + progress = 0.093001 +RE_057 = 9.1393868401E-03 + progress = 0.013969 +RE_058 = 8.5061298125E-03 + progress = 0.069289 +RE_059 = 8.5814762607E-03 - progress =-0.008858 +RE_060 = 7.5717952730E-03 + progress = 0.117658 +RE_061 = 7.1558622982E-03 + progress = 0.054932 +RE_062 = 4.1794887406E-03 + progress = 0.415935 +RE_063 = 3.9329926627E-03 + progress = 0.058978 +RE_064 = 3.8279836407E-03 + progress = 0.026700 +RE_065 = 3.7490734547E-03 + progress = 0.020614 +RE_066 = 3.4683007181E-03 + progress = 0.074891 +RE_067 = 3.2143986278E-03 + progress = 0.073206 +RE_068 = 2.5180735532E-03 + progress = 0.216627 +RE_069 = 1.8658271196E-03 + progress = 0.259026 +RE_070 = 1.8065026000E-03 + progress = 0.031795 +RE_071 = 1.3868204597E-03 + progress = 0.232317 +RE_072 = 1.3345948237E-03 + progress = 0.037659 +RE_073 = 1.1704661197E-03 + progress = 0.122980 +RE_074 = 1.0496682580E-03 + progress = 0.103205 +RE_075 = 1.0237339643E-03 + progress = 0.024707 +RE_076 = 1.0117520254E-03 + progress = 0.011704 +RE_077 = 9.5125551861E-04 + progress = 0.059794 +RE_078 = 8.8966770553E-04 + progress = 0.064744 +RE_079 = 9.1389810018E-04 - progress =-0.027235 +RE_080 = 8.8286348709E-04 + progress = 0.033959 +RE_081 = 7.1495443899E-04 + progress = 0.190187 +RE_082 = 6.5069433372E-04 + progress = 0.089880 +RE_083 = 6.3244224155E-04 + progress = 0.028050 +RE_084 = 4.6327699183E-04 + progress = 0.267479 +RE_085 = 4.4519661584E-04 + progress = 0.039027 +RE_086 = 3.4931033461E-04 + progress = 0.215380 +RE_087 = 3.1363937954E-04 + progress = 0.102118 +RE_088 = 2.4527885351E-04 + progress = 0.217959 +RE_089 = 2.1711646797E-04 + progress = 0.114818 +RE_090 = 1.8898935587E-04 + progress = 0.129548 +RE_091 = 1.9113537346E-04 - progress =-0.011355 +RE_092 = 1.6182127649E-04 + progress = 0.153368 +RE_093 = 1.4158446715E-04 + progress = 0.125057 +RE_094 = 1.2625875141E-04 + progress = 0.108244 +RE_095 = 1.2312294967E-04 + progress = 0.024836 +RE_096 = 1.1003434478E-04 + progress = 0.106305 +RE_097 = 9.4978891182E-05 + progress = 0.136825 +RE_098 = 9.1621266822E-05 + progress = 0.035351 +RE_099 = 8.0933001818E-05 + progress = 0.116657 +RE_100 = 7.5246250207E-05 + progress = 0.070265 +RE_101 = 6.9347229337E-05 + progress = 0.078396 +RE_102 = 5.6908848521E-05 + progress = 0.179364 +RE_103 = 5.1426263862E-05 + progress = 0.096340 +RE_104 = 4.4761192068E-05 + progress = 0.129604 +RE_105 = 4.4094366114E-05 + progress = 0.014897 +RE_106 = 4.3821189913E-05 + progress = 0.006195 +RE_107 = 4.3085400148E-05 + progress = 0.016791 +RE_108 = 4.2352580910E-05 + progress = 0.017009 +RE_109 = 3.8183741494E-05 + progress = 0.098432 +RE_110 = 3.6791763666E-05 + progress = 0.036455 +RE_111 = 2.7628038263E-05 + progress = 0.249070 +RE_112 = 2.3048045030E-05 + progress = 0.165773 +RE_113 = 1.9536295356E-05 + progress = 0.152366 +RE_114 = 1.7775610196E-05 + progress = 0.090124 +RE_115 = 1.6560065480E-05 + progress = 0.068383 +RE_116 = 1.6005567811E-05 + progress = 0.033484 +RE_117 = 1.5598113424E-05 + progress = 0.025457 +RE_118 = 1.4617736233E-05 + progress = 0.062852 +RE_119 = 1.4426838253E-05 + progress = 0.013059 +RE_120 = 1.2893604006E-05 + progress = 0.106277 +RE_121 = 1.2303750265E-05 + progress = 0.045748 +RE_122 = 1.1484037116E-05 + progress = 0.066623 +RE_123 = 1.1215605264E-05 + progress = 0.023374 +RE_124 = 1.1069695697E-05 + progress = 0.013010 +RE_125 = 1.0124003950E-05 + progress = 0.085431 +RE_126 = 8.5520230886E-06 + progress = 0.155273 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5474 +--Everything below is processor times-- +Total time: 0.5303 + Initialization time: 0.1145 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.1068 + make particle: 0.0002 + Internal fields: 0.4149 + one solution: 0.4149 + matvec products: 0.3937 + incident beam: 0.0018 + init solver: 0.0035 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/75.0_0.0/CrossSec-Y b/examples/EELS-sphere/scan/75.0_0.0/CrossSec-Y new file mode 100644 index 00000000..49112f27 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_0.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.026078717e-23 +Qext = 1.135491013e-27 +Cabs = 1.919849527e-23 +Qabs = 1.075956164e-27 +Cenh = 2.0260787168E-23 +Crad = 1.0622918943E-24 + +EELS and Cathodoluminescence + +Peels = 4.0526455285E-02 +Pcl = 2.1248397013E-03 diff --git a/examples/EELS-sphere/scan/75.0_0.0/log b/examples/EELS-sphere/scan/75.0_0.0/log new file mode 100644 index 00000000..f3b6ba33 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_0.0/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/75.0_0.0 -beam electron 100 75.0 0.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (75,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0123511266E+00 - progress =-0.012351 +RE_002 = 1.0124869905E+00 - progress =-0.000134 +RE_003 = 1.0174559993E+00 - progress =-0.004908 +RE_004 = 1.0361953067E+00 - progress =-0.018418 +RE_005 = 1.0727925417E+00 - progress =-0.035319 +RE_006 = 9.5898855831E-01 + progress = 0.106082 +RE_007 = 9.4302107009E-01 + progress = 0.016650 +RE_008 = 8.5452766980E-01 + progress = 0.093840 +RE_009 = 8.3923529743E-01 + progress = 0.017896 +RE_010 = 6.7640419242E-01 + progress = 0.194023 +RE_011 = 6.3066091620E-01 + progress = 0.067627 +RE_012 = 6.2783945332E-01 + progress = 0.004474 +RE_013 = 6.2623032590E-01 + progress = 0.002563 +RE_014 = 6.0270087775E-01 + progress = 0.037573 +RE_015 = 5.4357465938E-01 + progress = 0.098102 +RE_016 = 5.0846296653E-01 + progress = 0.064594 +RE_017 = 4.5774405105E-01 + progress = 0.099749 +RE_018 = 4.4323701883E-01 + progress = 0.031692 +RE_019 = 3.7320302689E-01 + progress = 0.158006 +RE_020 = 3.4573334218E-01 + progress = 0.073605 +RE_021 = 3.0141957637E-01 + progress = 0.128173 +RE_022 = 2.6199855769E-01 + progress = 0.130785 +RE_023 = 2.6092240352E-01 + progress = 0.004107 +RE_024 = 2.5674254284E-01 + progress = 0.016020 +RE_025 = 2.4104860768E-01 + progress = 0.061127 +RE_026 = 1.7285400857E-01 + progress = 0.282908 +RE_027 = 1.6138873107E-01 + progress = 0.066329 +RE_028 = 1.1911177581E-01 + progress = 0.261957 +RE_029 = 1.0514843120E-01 + progress = 0.117229 +RE_030 = 1.0559305366E-01 - progress =-0.004229 +RE_031 = 1.0572295988E-01 - progress =-0.001230 +RE_032 = 8.5067091710E-02 + progress = 0.195377 +RE_033 = 7.6596302708E-02 + progress = 0.099578 +RE_034 = 7.7876847206E-02 - progress =-0.016718 +RE_035 = 7.9273628975E-02 - progress =-0.017936 +RE_036 = 7.8528799649E-02 -+ progress = 0.009396 +RE_037 = 7.8164532372E-02 -+ progress = 0.004639 +RE_038 = 7.7315955475E-02 -+ progress = 0.010856 +RE_039 = 7.5856076636E-02 + progress = 0.018882 +RE_040 = 4.4276363551E-02 + progress = 0.416311 +RE_041 = 4.0869640709E-02 + progress = 0.076942 +RE_042 = 3.5521331033E-02 + progress = 0.130863 +RE_043 = 3.4412169145E-02 + progress = 0.031225 +RE_044 = 3.0246525446E-02 + progress = 0.121051 +RE_045 = 2.8210831776E-02 + progress = 0.067303 +RE_046 = 2.4102352721E-02 + progress = 0.145635 +RE_047 = 2.3815533809E-02 + progress = 0.011900 +RE_048 = 1.8950461724E-02 + progress = 0.204281 +RE_049 = 1.8353910048E-02 + progress = 0.031480 +RE_050 = 1.5655515653E-02 + progress = 0.147020 +RE_051 = 1.4694644619E-02 + progress = 0.061376 +RE_052 = 1.3072350690E-02 + progress = 0.110400 +RE_053 = 1.2603633196E-02 + progress = 0.035856 +RE_054 = 1.1364167833E-02 + progress = 0.098342 +RE_055 = 9.7145264557E-03 + progress = 0.145162 +RE_056 = 9.4714200680E-03 + progress = 0.025025 +RE_057 = 8.1782209633E-03 + progress = 0.136537 +RE_058 = 8.0657242741E-03 + progress = 0.013756 +RE_059 = 6.7859678352E-03 + progress = 0.158666 +RE_060 = 6.3303692045E-03 + progress = 0.067138 +RE_061 = 4.3024506742E-03 + progress = 0.320348 +RE_062 = 3.9667552664E-03 + progress = 0.078024 +RE_063 = 3.4805264347E-03 + progress = 0.122576 +RE_064 = 3.0379481624E-03 + progress = 0.127158 +RE_065 = 2.9846003516E-03 + progress = 0.017560 +RE_066 = 2.6894189959E-03 + progress = 0.098901 +RE_067 = 2.6852661909E-03 + progress = 0.001544 +RE_068 = 2.3837998104E-03 + progress = 0.112267 +RE_069 = 2.1166963595E-03 + progress = 0.112049 +RE_070 = 1.5127565409E-03 + progress = 0.285322 +RE_071 = 1.5321605068E-03 - progress =-0.012827 +RE_072 = 1.0567716696E-03 + progress = 0.310274 +RE_073 = 1.0811146034E-03 - progress =-0.023035 +RE_074 = 1.0156525492E-03 + progress = 0.060551 +RE_075 = 9.7556783634E-04 + progress = 0.039467 +RE_076 = 7.5547731862E-04 + progress = 0.225602 +RE_077 = 7.7692095341E-04 - progress =-0.028384 +RE_078 = 7.1309528825E-04 + progress = 0.082152 +RE_079 = 7.6914830225E-04 - progress =-0.078605 +RE_080 = 5.7705727523E-04 + progress = 0.249745 +RE_081 = 5.2750706437E-04 + progress = 0.085867 +RE_082 = 5.4686343926E-04 - progress =-0.036694 +RE_083 = 5.6307662105E-04 - progress =-0.029648 +RE_084 = 5.2731628482E-04 + progress = 0.063509 +RE_085 = 5.3521690193E-04 - progress =-0.014983 +RE_086 = 4.0279216054E-04 + progress = 0.247423 +RE_087 = 3.1623698789E-04 + progress = 0.214888 +RE_088 = 3.2017019239E-04 - progress =-0.012438 +RE_089 = 2.6973267871E-04 + progress = 0.157533 +RE_090 = 2.3173950080E-04 + progress = 0.140855 +RE_091 = 2.1600861659E-04 + progress = 0.067882 +RE_092 = 2.2043101410E-04 - progress =-0.020473 +RE_093 = 2.2477229242E-04 - progress =-0.019694 +RE_094 = 2.1032725662E-04 + progress = 0.064265 +RE_095 = 2.0799998914E-04 + progress = 0.011065 +RE_096 = 2.0482605398E-04 + progress = 0.015259 +RE_097 = 2.0419384176E-04 + progress = 0.003087 +RE_098 = 1.9000734518E-04 + progress = 0.069476 +RE_099 = 1.8880712942E-04 + progress = 0.006317 +RE_100 = 1.8153083311E-04 + progress = 0.038538 +RE_101 = 1.5956955700E-04 + progress = 0.120978 +RE_102 = 1.5269082348E-04 + progress = 0.043108 +RE_103 = 1.4652934185E-04 + progress = 0.040353 +RE_104 = 1.3837979636E-04 + progress = 0.055617 +RE_105 = 1.3108741244E-04 + progress = 0.052698 +RE_106 = 1.2582139583E-04 + progress = 0.040172 +RE_107 = 1.2193401065E-04 + progress = 0.030896 +RE_108 = 1.1765911354E-04 + progress = 0.035059 +RE_109 = 1.0880201045E-04 + progress = 0.075278 +RE_110 = 1.0682092890E-04 + progress = 0.018208 +RE_111 = 8.0288055989E-05 + progress = 0.248386 +RE_112 = 6.1505382181E-05 + progress = 0.233941 +RE_113 = 4.7352940784E-05 + progress = 0.230101 +RE_114 = 4.2152770630E-05 + progress = 0.109817 +RE_115 = 4.3425874635E-05 - progress =-0.030202 +RE_116 = 4.4061419727E-05 - progress =-0.014635 +RE_117 = 3.2801152032E-05 + progress = 0.255558 +RE_118 = 1.7196716651E-05 + progress = 0.475728 +RE_119 = 1.8448806450E-05 - progress =-0.072810 +RE_120 = 1.8859267486E-05 - progress =-0.022249 +RE_121 = 1.9717600188E-05 - progress =-0.045513 +RE_122 = 2.0758232345E-05 - progress =-0.052777 +RE_123 = 1.6758880459E-05 + progress = 0.192663 +RE_124 = 1.2723354502E-05 + progress = 0.240799 +RE_125 = 8.7662745963E-06 + progress = 0.311009 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5450 +--Everything below is processor times-- +Total time: 0.5247 + Initialization time: 0.1345 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.1274 + make particle: 0.0002 + Internal fields: 0.3894 + one solution: 0.3894 + matvec products: 0.3699 + incident beam: 0.0012 + init solver: 0.0036 + one iteration: 0.0033 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/75.0_103.125/CrossSec-Y b/examples/EELS-sphere/scan/75.0_103.125/CrossSec-Y new file mode 100644 index 00000000..6419c1e7 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_103.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.519920094e-25 +Qext = 8.518206093e-30 +Cabs = 1.346338806e-25 +Qabs = 7.545391013e-30 +Cenh = 1.5199200943E-25 +Crad = 1.7358128829E-26 + +EELS and Cathodoluminescence + +Peels = 3.0402063467E-04 +Pcl = 3.4720439339E-05 diff --git a/examples/EELS-sphere/scan/75.0_103.125/log b/examples/EELS-sphere/scan/75.0_103.125/log new file mode 100644 index 00000000..7aca7ace --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_103.125/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/75.0_103.125 -beam electron 100 75.0 103.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (75,103.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9396920992E-01 + progress = 0.206031 +RE_002 = 7.5317334472E-01 + progress = 0.051382 +RE_003 = 7.2077322538E-01 + progress = 0.043018 +RE_004 = 6.8812746363E-01 + progress = 0.045293 +RE_005 = 7.0050902887E-01 - progress =-0.017993 +RE_006 = 6.4912930122E-01 + progress = 0.073346 +RE_007 = 6.2572109147E-01 + progress = 0.036061 +RE_008 = 6.1255213340E-01 + progress = 0.021046 +RE_009 = 5.9797775856E-01 + progress = 0.023793 +RE_010 = 5.9940122216E-01 - progress =-0.002380 +RE_011 = 5.7912360966E-01 + progress = 0.033830 +RE_012 = 5.7589672052E-01 + progress = 0.005572 +RE_013 = 5.6464829028E-01 + progress = 0.019532 +RE_014 = 5.5311964302E-01 + progress = 0.020417 +RE_015 = 4.5117979298E-01 + progress = 0.184300 +RE_016 = 4.3259408056E-01 + progress = 0.041194 +RE_017 = 3.8169767836E-01 + progress = 0.117654 +RE_018 = 3.5636865260E-01 + progress = 0.066359 +RE_019 = 3.0630013225E-01 + progress = 0.140496 +RE_020 = 3.0777887362E-01 - progress =-0.004828 +RE_021 = 2.0929703231E-01 + progress = 0.319976 +RE_022 = 1.9043760432E-01 + progress = 0.090108 +RE_023 = 1.2691068660E-01 + progress = 0.333584 +RE_024 = 1.2831602241E-01 - progress =-0.011073 +RE_025 = 1.3053634775E-01 - progress =-0.017304 +RE_026 = 1.1334114972E-01 + progress = 0.131727 +RE_027 = 9.5942183259E-02 + progress = 0.153510 +RE_028 = 7.1190563020E-02 + progress = 0.257985 +RE_029 = 6.9053309941E-02 + progress = 0.030022 +RE_030 = 6.9207575983E-02 - progress =-0.002234 +RE_031 = 7.0749980467E-02 - progress =-0.022287 +RE_032 = 6.6406389270E-02 + progress = 0.061394 +RE_033 = 6.1820433697E-02 + progress = 0.069059 +RE_034 = 6.0726587565E-02 + progress = 0.017694 +RE_035 = 5.9097512435E-02 + progress = 0.026826 +RE_036 = 4.3469398958E-02 + progress = 0.264446 +RE_037 = 4.1729886427E-02 + progress = 0.040017 +RE_038 = 4.1451792474E-02 + progress = 0.006664 +RE_039 = 3.2743778147E-02 + progress = 0.210076 +RE_040 = 2.9184569595E-02 + progress = 0.108699 +RE_041 = 2.3127766731E-02 + progress = 0.207534 +RE_042 = 2.2889866349E-02 + progress = 0.010286 +RE_043 = 1.9419862959E-02 + progress = 0.151596 +RE_044 = 1.8034648469E-02 + progress = 0.071330 +RE_045 = 1.7895804566E-02 + progress = 0.007699 +RE_046 = 1.7880059095E-02 + progress = 0.000880 +RE_047 = 1.8222421621E-02 - progress =-0.019148 +RE_048 = 1.7819103249E-02 + progress = 0.022133 +RE_049 = 1.7724759450E-02 + progress = 0.005295 +RE_050 = 1.7617599340E-02 + progress = 0.006046 +RE_051 = 1.7639322386E-02 - progress =-0.001233 +RE_052 = 1.7601862156E-02 + progress = 0.002124 +RE_053 = 1.7252332029E-02 + progress = 0.019858 +RE_054 = 1.3947141705E-02 + progress = 0.191579 +RE_055 = 1.2860491810E-02 + progress = 0.077912 +RE_056 = 9.3141541585E-03 + progress = 0.275754 +RE_057 = 9.0508096834E-03 + progress = 0.028274 +RE_058 = 6.6574960425E-03 + progress = 0.264431 +RE_059 = 6.1783594223E-03 + progress = 0.071969 +RE_060 = 5.0065347245E-03 + progress = 0.189666 +RE_061 = 4.3385895500E-03 + progress = 0.133415 +RE_062 = 3.5303111797E-03 + progress = 0.186300 +RE_063 = 3.4777387562E-03 + progress = 0.014892 +RE_064 = 3.4618188205E-03 + progress = 0.004578 +RE_065 = 3.3995043529E-03 + progress = 0.018000 +RE_066 = 3.3338409231E-03 + progress = 0.019316 +RE_067 = 3.2286239067E-03 + progress = 0.031560 +RE_068 = 2.2974825837E-03 + progress = 0.288402 +RE_069 = 1.6371260317E-03 + progress = 0.287426 +RE_070 = 1.6514766673E-03 - progress =-0.008766 +RE_071 = 1.1832599874E-03 + progress = 0.283514 +RE_072 = 1.2022092415E-03 - progress =-0.016014 +RE_073 = 8.2847480429E-04 + progress = 0.310873 +RE_074 = 8.1959782901E-04 + progress = 0.010715 +RE_075 = 7.1561574828E-04 + progress = 0.126870 +RE_076 = 6.9951917378E-04 + progress = 0.022493 +RE_077 = 6.9058418100E-04 + progress = 0.012773 +RE_078 = 6.9864052585E-04 - progress =-0.011666 +RE_079 = 7.0124775270E-04 - progress =-0.003732 +RE_080 = 6.9479381836E-04 -+ progress = 0.009204 +RE_081 = 6.8426645310E-04 + progress = 0.015152 +RE_082 = 6.7652858599E-04 + progress = 0.011308 +RE_083 = 6.8234552872E-04 - progress =-0.008598 +RE_084 = 4.6248389931E-04 + progress = 0.322215 +RE_085 = 4.4188168132E-04 + progress = 0.044547 +RE_086 = 3.6620805147E-04 + progress = 0.171253 +RE_087 = 2.3098471515E-04 + progress = 0.369253 +RE_088 = 1.9500984758E-04 + progress = 0.155746 +RE_089 = 1.8308460404E-04 + progress = 0.061152 +RE_090 = 1.5403514104E-04 + progress = 0.158667 +RE_091 = 1.3359017735E-04 + progress = 0.132729 +RE_092 = 1.3169706094E-04 + progress = 0.014171 +RE_093 = 1.1738658982E-04 + progress = 0.108662 +RE_094 = 1.0322773849E-04 + progress = 0.120617 +RE_095 = 1.0141157362E-04 + progress = 0.017594 +RE_096 = 9.5618211302E-05 + progress = 0.057127 +RE_097 = 8.9694850552E-05 + progress = 0.061948 +RE_098 = 8.8141776914E-05 + progress = 0.017315 +RE_099 = 7.3930894948E-05 + progress = 0.161228 +RE_100 = 6.7495085457E-05 + progress = 0.087052 +RE_101 = 6.5198474085E-05 + progress = 0.034026 +RE_102 = 5.3075343026E-05 + progress = 0.185942 +RE_103 = 4.5509873025E-05 + progress = 0.142542 +RE_104 = 4.3884364130E-05 + progress = 0.035718 +RE_105 = 4.2729795075E-05 + progress = 0.026309 +RE_106 = 4.1651601037E-05 + progress = 0.025233 +RE_107 = 3.8385439788E-05 + progress = 0.078416 +RE_108 = 3.8759037317E-05 - progress =-0.009733 +RE_109 = 3.5134926756E-05 + progress = 0.093504 +RE_110 = 3.5405433701E-05 - progress =-0.007699 +RE_111 = 2.7613928747E-05 + progress = 0.220065 +RE_112 = 2.3529942065E-05 + progress = 0.147896 +RE_113 = 2.0080714254E-05 + progress = 0.146589 +RE_114 = 1.8232036589E-05 + progress = 0.092062 +RE_115 = 1.6431799863E-05 + progress = 0.098740 +RE_116 = 1.5282984201E-05 + progress = 0.069914 +RE_117 = 1.4431537731E-05 + progress = 0.055712 +RE_118 = 1.3768209722E-05 + progress = 0.045964 +RE_119 = 1.3612176327E-05 + progress = 0.011333 +RE_120 = 1.2996926876E-05 + progress = 0.045198 +RE_121 = 1.3013011415E-05 - progress =-0.001238 +RE_122 = 1.2436057483E-05 + progress = 0.044337 +RE_123 = 1.1046051639E-05 + progress = 0.111772 +RE_124 = 8.7354827637E-06 + progress = 0.209176 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5064 +--Everything below is processor times-- +Total time: 0.5038 + Initialization time: 0.1192 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.1115 + make particle: 0.0002 + Internal fields: 0.3836 + one solution: 0.3836 + matvec products: 0.3648 + incident beam: 0.0018 + init solver: 0.0039 + one iteration: 0.0035 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0006 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/75.0_18.75/CrossSec-Y b/examples/EELS-sphere/scan/75.0_18.75/CrossSec-Y new file mode 100644 index 00000000..3c53717e --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_18.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.346643245e-23 +Qext = 7.547097202e-28 +Cabs = 1.275260811e-23 +Qabs = 7.14704309e-28 +Cenh = 1.3466432446E-23 +Crad = 7.1382434042E-25 + +EELS and Cathodoluminescence + +Peels = 2.6936109039E-02 +Pcl = 1.4278206456E-03 diff --git a/examples/EELS-sphere/scan/75.0_18.75/log b/examples/EELS-sphere/scan/75.0_18.75/log new file mode 100644 index 00000000..b8d5f987 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_18.75/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/75.0_18.75 -beam electron 100 75.0 18.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (75,18.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.2898962948E-01 + progress = 0.071010 +RE_002 = 8.8015278521E-01 + progress = 0.052570 +RE_003 = 8.9359643812E-01 - progress =-0.015274 +RE_004 = 8.7621691153E-01 + progress = 0.019449 +RE_005 = 8.4784900561E-01 + progress = 0.032375 +RE_006 = 7.1768819059E-01 + progress = 0.153519 +RE_007 = 6.7089457992E-01 + progress = 0.065200 +RE_008 = 6.5842670398E-01 + progress = 0.018584 +RE_009 = 6.3694219670E-01 + progress = 0.032630 +RE_010 = 5.0494160111E-01 + progress = 0.207241 +RE_011 = 4.5110366609E-01 + progress = 0.106622 +RE_012 = 4.0085606576E-01 + progress = 0.111388 +RE_013 = 3.7184706416E-01 + progress = 0.072368 +RE_014 = 3.4414342461E-01 + progress = 0.074503 +RE_015 = 3.0750400585E-01 + progress = 0.106466 +RE_016 = 2.9857988145E-01 + progress = 0.029021 +RE_017 = 2.9393282520E-01 + progress = 0.015564 +RE_018 = 2.7608169500E-01 + progress = 0.060732 +RE_019 = 2.4331469284E-01 + progress = 0.118686 +RE_020 = 2.3084773144E-01 + progress = 0.051238 +RE_021 = 2.2218862955E-01 + progress = 0.037510 +RE_022 = 2.2029900066E-01 + progress = 0.008505 +RE_023 = 2.2388110597E-01 - progress =-0.016260 +RE_024 = 2.1832138221E-01 + progress = 0.024833 +RE_025 = 2.1995307738E-01 - progress =-0.007474 +RE_026 = 2.0396044820E-01 + progress = 0.072709 +RE_027 = 1.9281565302E-01 + progress = 0.054642 +RE_028 = 1.7841734560E-01 + progress = 0.074674 +RE_029 = 1.6304664881E-01 + progress = 0.086150 +RE_030 = 1.5172024172E-01 + progress = 0.069467 +RE_031 = 1.3610325770E-01 + progress = 0.102933 +RE_032 = 1.3255367236E-01 + progress = 0.026080 +RE_033 = 1.3234991050E-01 + progress = 0.001537 +RE_034 = 1.3424313231E-01 - progress =-0.014305 +RE_035 = 1.1713933044E-01 + progress = 0.127409 +RE_036 = 8.7675652160E-02 + progress = 0.251527 +RE_037 = 7.6677747103E-02 + progress = 0.125439 +RE_038 = 5.9024713982E-02 + progress = 0.230224 +RE_039 = 5.6154753372E-02 + progress = 0.048623 +RE_040 = 4.3496371912E-02 + progress = 0.225420 +RE_041 = 3.6139131486E-02 + progress = 0.169146 +RE_042 = 3.1837606723E-02 + progress = 0.119027 +RE_043 = 2.9321883508E-02 + progress = 0.079017 +RE_044 = 2.7916480931E-02 + progress = 0.047930 +RE_045 = 2.6928168025E-02 + progress = 0.035402 +RE_046 = 2.6325470906E-02 + progress = 0.022382 +RE_047 = 2.4048989093E-02 + progress = 0.086474 +RE_048 = 2.3721206614E-02 + progress = 0.013630 +RE_049 = 2.2631843333E-02 + progress = 0.045924 +RE_050 = 2.2322190538E-02 + progress = 0.013682 +RE_051 = 2.1453286052E-02 + progress = 0.038926 +RE_052 = 2.0104287027E-02 + progress = 0.062881 +RE_053 = 1.8723677274E-02 + progress = 0.068672 +RE_054 = 1.7196855126E-02 + progress = 0.081545 +RE_055 = 1.4449060868E-02 + progress = 0.159785 +RE_056 = 1.4561957306E-02 - progress =-0.007813 +RE_057 = 1.3253736643E-02 + progress = 0.089838 +RE_058 = 1.3164995540E-02 + progress = 0.006696 +RE_059 = 1.2987371086E-02 + progress = 0.013492 +RE_060 = 1.2681844106E-02 + progress = 0.023525 +RE_061 = 1.2245543179E-02 + progress = 0.034404 +RE_062 = 1.1902918777E-02 + progress = 0.027980 +RE_063 = 1.0419496704E-02 + progress = 0.124627 +RE_064 = 8.2984269650E-03 + progress = 0.203567 +RE_065 = 7.6732821115E-03 + progress = 0.075333 +RE_066 = 6.2404234683E-03 + progress = 0.186733 +RE_067 = 5.0619870149E-03 + progress = 0.188839 +RE_068 = 4.8247033055E-03 + progress = 0.046876 +RE_069 = 4.5521325878E-03 + progress = 0.056495 +RE_070 = 3.4739089409E-03 + progress = 0.236861 +RE_071 = 3.2635995963E-03 + progress = 0.060540 +RE_072 = 3.0176395689E-03 + progress = 0.075365 +RE_073 = 3.0736048315E-03 - progress =-0.018546 +RE_074 = 3.0363187134E-03 -+ progress = 0.012131 +RE_075 = 2.8702179880E-03 + progress = 0.054705 +RE_076 = 2.7735154010E-03 + progress = 0.033692 +RE_077 = 2.5937911278E-03 + progress = 0.064800 +RE_078 = 2.5347904464E-03 + progress = 0.022747 +RE_079 = 2.4117657152E-03 + progress = 0.048534 +RE_080 = 2.2643042523E-03 + progress = 0.061143 +RE_081 = 2.1132701331E-03 + progress = 0.066702 +RE_082 = 1.8064264470E-03 + progress = 0.145199 +RE_083 = 1.5499683353E-03 + progress = 0.141970 +RE_084 = 1.1573222961E-03 + progress = 0.253325 +RE_085 = 1.0017254820E-03 + progress = 0.134446 +RE_086 = 7.0434270683E-04 + progress = 0.296871 +RE_087 = 6.2821920133E-04 + progress = 0.108077 +RE_088 = 6.1276952186E-04 + progress = 0.024593 +RE_089 = 5.8151376139E-04 + progress = 0.051007 +RE_090 = 4.2483278181E-04 + progress = 0.269436 +RE_091 = 2.8005696700E-04 + progress = 0.340783 +RE_092 = 3.0178001798E-04 - progress =-0.077567 +RE_093 = 3.3190010446E-04 - progress =-0.099808 +RE_094 = 3.6455304331E-04 - progress =-0.098382 +RE_095 = 3.3922874063E-04 -+ progress = 0.069467 +RE_096 = 3.5961765540E-04 - progress =-0.060104 +RE_097 = 3.3348931237E-04 -+ progress = 0.072656 +RE_098 = 2.9681535036E-04 -+ progress = 0.109970 +RE_099 = 2.0935919407E-04 + progress = 0.294648 +RE_100 = 1.8288084123E-04 + progress = 0.126473 +RE_101 = 1.5071957867E-04 + progress = 0.175859 +RE_102 = 1.4816208428E-04 + progress = 0.016969 +RE_103 = 1.5120654865E-04 - progress =-0.020548 +RE_104 = 1.4339136872E-04 + progress = 0.051685 +RE_105 = 1.3100698109E-04 + progress = 0.086368 +RE_106 = 1.1448124407E-04 + progress = 0.126144 +RE_107 = 1.0626949973E-04 + progress = 0.071730 +RE_108 = 8.4482613407E-05 + progress = 0.205015 +RE_109 = 8.2064069017E-05 + progress = 0.028628 +RE_110 = 4.3413432461E-05 + progress = 0.470981 +RE_111 = 3.2518686918E-05 + progress = 0.250953 +RE_112 = 3.2532460452E-05 - progress =-0.000424 +RE_113 = 3.3675951093E-05 - progress =-0.035149 +RE_114 = 3.3719770028E-05 - progress =-0.001301 +RE_115 = 3.3931860601E-05 - progress =-0.006290 +RE_116 = 3.1818411927E-05 + progress = 0.062285 +RE_117 = 2.1441963841E-05 + progress = 0.326115 +RE_118 = 2.0267826498E-05 + progress = 0.054759 +RE_119 = 1.7842819557E-05 + progress = 0.119648 +RE_120 = 1.4243275493E-05 + progress = 0.201736 +RE_121 = 1.3457307400E-05 + progress = 0.055182 +RE_122 = 1.2985501988E-05 + progress = 0.035059 +RE_123 = 1.1719668323E-05 + progress = 0.097481 +RE_124 = 1.0462963771E-05 + progress = 0.107230 +RE_125 = 9.6016243045E-06 + progress = 0.082323 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4730 +--Everything below is processor times-- +Total time: 0.4603 + Initialization time: 0.0813 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.0740 + make particle: 0.0002 + Internal fields: 0.3782 + one solution: 0.3782 + matvec products: 0.3589 + incident beam: 0.0016 + init solver: 0.0036 + one iteration: 0.0031 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/75.0_28.125/CrossSec-Y b/examples/EELS-sphere/scan/75.0_28.125/CrossSec-Y new file mode 100644 index 00000000..b26a9bbc --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_28.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 7.597532204e-24 +Qext = 4.257943911e-28 +Cabs = 7.13003816e-24 +Qabs = 3.995942597e-28 +Cenh = 7.5975322040E-24 +Crad = 4.6749404443E-25 + +EELS and Cathodoluminescence + +Peels = 1.5196894701E-02 +Pcl = 9.3510071108E-04 diff --git a/examples/EELS-sphere/scan/75.0_28.125/log b/examples/EELS-sphere/scan/75.0_28.125/log new file mode 100644 index 00000000..7ef02c62 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_28.125/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/75.0_28.125 -beam electron 100 75.0 28.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (75,28.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.4412001616E-01 + progress = 0.155880 +RE_002 = 8.5038972532E-01 - progress =-0.007428 +RE_003 = 7.8341493538E-01 + progress = 0.078758 +RE_004 = 7.5763052202E-01 + progress = 0.032913 +RE_005 = 6.8384246208E-01 + progress = 0.097393 +RE_006 = 5.9459117731E-01 + progress = 0.130514 +RE_007 = 5.3525605938E-01 + progress = 0.099791 +RE_008 = 5.3199014104E-01 + progress = 0.006102 +RE_009 = 4.6145154032E-01 + progress = 0.132594 +RE_010 = 3.9452386514E-01 + progress = 0.145037 +RE_011 = 3.4654067112E-01 + progress = 0.121623 +RE_012 = 3.0700863585E-01 + progress = 0.114076 +RE_013 = 2.7742257491E-01 + progress = 0.096369 +RE_014 = 2.5335768967E-01 + progress = 0.086745 +RE_015 = 2.4065063827E-01 + progress = 0.050155 +RE_016 = 2.3397450558E-01 + progress = 0.027742 +RE_017 = 2.1345594553E-01 + progress = 0.087696 +RE_018 = 1.8580888050E-01 + progress = 0.129521 +RE_019 = 1.6205850611E-01 + progress = 0.127822 +RE_020 = 1.4700348606E-01 + progress = 0.092899 +RE_021 = 1.3349127979E-01 + progress = 0.091918 +RE_022 = 1.2047296249E-01 + progress = 0.097522 +RE_023 = 1.0935063603E-01 + progress = 0.092322 +RE_024 = 9.9282061309E-02 + progress = 0.092076 +RE_025 = 9.0654010778E-02 + progress = 0.086904 +RE_026 = 8.1504515394E-02 + progress = 0.100928 +RE_027 = 7.6498223879E-02 + progress = 0.061423 +RE_028 = 6.9726057165E-02 + progress = 0.088527 +RE_029 = 6.3972691452E-02 + progress = 0.082514 +RE_030 = 5.8510156422E-02 + progress = 0.085389 +RE_031 = 5.1756877528E-02 + progress = 0.115421 +RE_032 = 4.6901110028E-02 + progress = 0.093819 +RE_033 = 4.2565087029E-02 + progress = 0.092450 +RE_034 = 3.8434103120E-02 + progress = 0.097051 +RE_035 = 3.4634588564E-02 + progress = 0.098858 +RE_036 = 3.1914490091E-02 + progress = 0.078537 +RE_037 = 2.9098699086E-02 + progress = 0.088229 +RE_038 = 2.6564644243E-02 + progress = 0.087085 +RE_039 = 2.4704345399E-02 + progress = 0.070029 +RE_040 = 2.2818955166E-02 + progress = 0.076318 +RE_041 = 2.1312831091E-02 + progress = 0.066003 +RE_042 = 2.0128341303E-02 + progress = 0.055576 +RE_043 = 1.8634930870E-02 + progress = 0.074194 +RE_044 = 1.8174547860E-02 + progress = 0.024705 +RE_045 = 1.7339153346E-02 + progress = 0.045965 +RE_046 = 1.6582995447E-02 + progress = 0.043610 +RE_047 = 1.6593622168E-02 - progress =-0.000641 +RE_048 = 1.6340126127E-02 + progress = 0.015277 +RE_049 = 1.6425342992E-02 - progress =-0.005215 +RE_050 = 1.5603628564E-02 + progress = 0.050027 +RE_051 = 1.2808417477E-02 + progress = 0.179139 +RE_052 = 1.1544372480E-02 + progress = 0.098689 +RE_053 = 1.0448369945E-02 + progress = 0.094938 +RE_054 = 9.5557471213E-03 + progress = 0.085432 +RE_055 = 9.3089237386E-03 + progress = 0.025830 +RE_056 = 8.7271553456E-03 + progress = 0.062496 +RE_057 = 8.6264448494E-03 + progress = 0.011540 +RE_058 = 7.8783952188E-03 + progress = 0.086716 +RE_059 = 7.3780914040E-03 + progress = 0.063503 +RE_060 = 6.9421136193E-03 + progress = 0.059091 +RE_061 = 6.4388401467E-03 + progress = 0.072496 +RE_062 = 6.3492097867E-03 + progress = 0.013920 +RE_063 = 4.9713995885E-03 + progress = 0.217005 +RE_064 = 4.5897880444E-03 + progress = 0.076761 +RE_065 = 3.4552752654E-03 + progress = 0.247182 +RE_066 = 3.4009499069E-03 + progress = 0.015722 +RE_067 = 3.0064561821E-03 + progress = 0.115995 +RE_068 = 2.8284417723E-03 + progress = 0.059211 +RE_069 = 2.2225635873E-03 + progress = 0.214209 +RE_070 = 1.9432619080E-03 + progress = 0.125666 +RE_071 = 1.7768771924E-03 + progress = 0.085621 +RE_072 = 1.6938238641E-03 + progress = 0.046741 +RE_073 = 1.5339948326E-03 + progress = 0.094360 +RE_074 = 1.4865586410E-03 + progress = 0.030923 +RE_075 = 1.3436451445E-03 + progress = 0.096137 +RE_076 = 1.2178509622E-03 + progress = 0.093622 +RE_077 = 1.1066129458E-03 + progress = 0.091340 +RE_078 = 1.0047387135E-03 + progress = 0.092059 +RE_079 = 9.0389534113E-04 + progress = 0.100368 +RE_080 = 7.9655808944E-04 + progress = 0.118750 +RE_081 = 7.4189078648E-04 + progress = 0.068629 +RE_082 = 6.8562055639E-04 + progress = 0.075847 +RE_083 = 6.1916682130E-04 + progress = 0.096925 +RE_084 = 5.6401282998E-04 + progress = 0.089078 +RE_085 = 5.2149950651E-04 + progress = 0.075377 +RE_086 = 4.8954423686E-04 + progress = 0.061276 +RE_087 = 4.5987570244E-04 + progress = 0.060604 +RE_088 = 4.3481735272E-04 + progress = 0.054489 +RE_089 = 4.1470794379E-04 + progress = 0.046248 +RE_090 = 3.7304959268E-04 + progress = 0.100452 +RE_091 = 3.5839490309E-04 + progress = 0.039283 +RE_092 = 3.2428815714E-04 + progress = 0.095165 +RE_093 = 2.9498130587E-04 + progress = 0.090373 +RE_094 = 2.5372685931E-04 + progress = 0.139854 +RE_095 = 2.3352883607E-04 + progress = 0.079605 +RE_096 = 2.1155268707E-04 + progress = 0.094105 +RE_097 = 1.9145960725E-04 + progress = 0.094979 +RE_098 = 1.6624319029E-04 + progress = 0.131706 +RE_099 = 1.5455455827E-04 + progress = 0.070310 +RE_100 = 1.4874005891E-04 + progress = 0.037621 +RE_101 = 1.4610110282E-04 + progress = 0.017742 +RE_102 = 1.4303599302E-04 + progress = 0.020979 +RE_103 = 1.2978787629E-04 + progress = 0.092621 +RE_104 = 1.2317986523E-04 + progress = 0.050914 +RE_105 = 1.1109191329E-04 + progress = 0.098133 +RE_106 = 1.0213719562E-04 + progress = 0.080606 +RE_107 = 9.1835198935E-05 + progress = 0.100864 +RE_108 = 5.0763651804E-05 + progress = 0.447231 +RE_109 = 4.0691468615E-05 + progress = 0.198413 +RE_110 = 3.7199459606E-05 + progress = 0.085817 +RE_111 = 3.7448842087E-05 - progress =-0.006704 +RE_112 = 3.7651519305E-05 - progress =-0.005412 +RE_113 = 3.6096233365E-05 + progress = 0.041307 +RE_114 = 3.0869348012E-05 + progress = 0.144804 +RE_115 = 2.7665440027E-05 + progress = 0.103789 +RE_116 = 2.4664673400E-05 + progress = 0.108466 +RE_117 = 2.3192555009E-05 + progress = 0.059685 +RE_118 = 1.9908023433E-05 + progress = 0.141620 +RE_119 = 1.7488562713E-05 + progress = 0.121532 +RE_120 = 1.5093590959E-05 + progress = 0.136945 +RE_121 = 1.3305930491E-05 + progress = 0.118438 +RE_122 = 1.1855302624E-05 + progress = 0.109021 +RE_123 = 1.1241452665E-05 + progress = 0.051779 +RE_124 = 1.0161567879E-05 + progress = 0.096063 +RE_125 = 1.0001155038E-05 + progress = 0.015786 +RE_126 = 8.5956656414E-06 + progress = 0.140533 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5429 +--Everything below is processor times-- +Total time: 0.5302 + Initialization time: 0.1312 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1241 + make particle: 0.0002 + Internal fields: 0.3981 + one solution: 0.3981 + matvec products: 0.3780 + incident beam: 0.0013 + init solver: 0.0037 + one iteration: 0.0027 + matvec products: 0.0026 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/75.0_37.5/CrossSec-Y b/examples/EELS-sphere/scan/75.0_37.5/CrossSec-Y new file mode 100644 index 00000000..50b2892b --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_37.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.816401371e-24 +Qext = 2.699293184e-28 +Cabs = 4.476881928e-24 +Qabs = 2.509013669e-28 +Cenh = 4.8164013707E-24 +Crad = 3.3951944220E-25 + +EELS and Cathodoluminescence + +Peels = 9.6339630425E-03 +Pcl = 6.7912067676E-04 diff --git a/examples/EELS-sphere/scan/75.0_37.5/log b/examples/EELS-sphere/scan/75.0_37.5/log new file mode 100644 index 00000000..fb1af87a --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_37.5/log @@ -0,0 +1,195 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/75.0_37.5 -beam electron 100 75.0 37.5 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (75,37.5,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.6520514743E-01 + progress = 0.034795 +RE_002 = 9.8056805851E-01 - progress =-0.015917 +RE_003 = 8.7051648450E-01 + progress = 0.112232 +RE_004 = 8.9855154817E-01 - progress =-0.032205 +RE_005 = 9.5483446526E-01 - progress =-0.062637 +RE_006 = 9.0995148891E-01 -+ progress = 0.047006 +RE_007 = 9.1670501008E-01 - progress =-0.007422 +RE_008 = 8.7773435825E-01 -+ progress = 0.042512 +RE_009 = 8.9655963249E-01 - progress =-0.021448 +RE_010 = 7.9501897076E-01 + progress = 0.113256 +RE_011 = 6.6870435503E-01 + progress = 0.158883 +RE_012 = 6.0770308166E-01 + progress = 0.091223 +RE_013 = 4.8623143074E-01 + progress = 0.199887 +RE_014 = 4.3854010162E-01 + progress = 0.098084 +RE_015 = 3.8027443555E-01 + progress = 0.132863 +RE_016 = 3.1858167970E-01 + progress = 0.162232 +RE_017 = 2.5515659470E-01 + progress = 0.199086 +RE_018 = 2.0163627323E-01 + progress = 0.209755 +RE_019 = 1.6970287615E-01 + progress = 0.158371 +RE_020 = 1.5285206868E-01 + progress = 0.099296 +RE_021 = 1.3230552172E-01 + progress = 0.134421 +RE_022 = 1.2152341321E-01 + progress = 0.081494 +RE_023 = 1.1726077729E-01 + progress = 0.035077 +RE_024 = 1.1183220340E-01 + progress = 0.046295 +RE_025 = 1.0861598892E-01 + progress = 0.028759 +RE_026 = 9.3014360757E-02 + progress = 0.143640 +RE_027 = 8.5791552654E-02 + progress = 0.077653 +RE_028 = 7.6838593143E-02 + progress = 0.104357 +RE_029 = 6.6518540362E-02 + progress = 0.134308 +RE_030 = 6.6510744191E-02 + progress = 0.000117 +RE_031 = 6.0781346050E-02 + progress = 0.086142 +RE_032 = 5.7903700526E-02 + progress = 0.047344 +RE_033 = 5.6677810013E-02 + progress = 0.021171 +RE_034 = 4.8633459149E-02 + progress = 0.141931 +RE_035 = 4.4127730459E-02 + progress = 0.092647 +RE_036 = 4.3090642581E-02 + progress = 0.023502 +RE_037 = 4.0248795978E-02 + progress = 0.065950 +RE_038 = 4.1049627330E-02 - progress =-0.019897 +RE_039 = 4.0301363006E-02 -+ progress = 0.018228 +RE_040 = 3.5948942646E-02 + progress = 0.107997 +RE_041 = 3.4902588879E-02 + progress = 0.029107 +RE_042 = 3.1817471723E-02 + progress = 0.088392 +RE_043 = 2.8179205722E-02 + progress = 0.114348 +RE_044 = 2.6350049761E-02 + progress = 0.064912 +RE_045 = 2.5286464968E-02 + progress = 0.040364 +RE_046 = 2.3304599403E-02 + progress = 0.078377 +RE_047 = 2.2878320868E-02 + progress = 0.018292 +RE_048 = 2.3391216552E-02 - progress =-0.022418 +RE_049 = 2.2394853834E-02 + progress = 0.042596 +RE_050 = 2.1316297035E-02 + progress = 0.048161 +RE_051 = 1.9107206027E-02 + progress = 0.103634 +RE_052 = 1.8345781523E-02 + progress = 0.039850 +RE_053 = 1.6855065436E-02 + progress = 0.081257 +RE_054 = 1.5554898083E-02 + progress = 0.077138 +RE_055 = 1.4073342232E-02 + progress = 0.095247 +RE_056 = 1.2506480971E-02 + progress = 0.111335 +RE_057 = 1.1238221827E-02 + progress = 0.101408 +RE_058 = 9.9439312759E-03 + progress = 0.115169 +RE_059 = 8.9228878891E-03 + progress = 0.102680 +RE_060 = 6.5675661637E-03 + progress = 0.263964 +RE_061 = 6.0688215959E-03 + progress = 0.075941 +RE_062 = 5.2226913183E-03 + progress = 0.139422 +RE_063 = 3.9338507796E-03 + progress = 0.246777 +RE_064 = 3.5342896749E-03 + progress = 0.101570 +RE_065 = 2.8410395538E-03 + progress = 0.196150 +RE_066 = 2.6446085714E-03 + progress = 0.069141 +RE_067 = 2.3786418486E-03 + progress = 0.100569 +RE_068 = 2.2541386188E-03 + progress = 0.052342 +RE_069 = 2.1074194839E-03 + progress = 0.065089 +RE_070 = 2.0535550448E-03 + progress = 0.025559 +RE_071 = 2.0116562162E-03 + progress = 0.020403 +RE_072 = 1.8642948946E-03 + progress = 0.073254 +RE_073 = 1.8454845209E-03 + progress = 0.010090 +RE_074 = 1.6807363902E-03 + progress = 0.089271 +RE_075 = 1.5633076309E-03 + progress = 0.069867 +RE_076 = 1.3894847444E-03 + progress = 0.111189 +RE_077 = 1.3470691274E-03 + progress = 0.030526 +RE_078 = 1.1806534797E-03 + progress = 0.123539 +RE_079 = 9.9161183770E-04 + progress = 0.160116 +RE_080 = 8.4450696580E-04 + progress = 0.148349 +RE_081 = 8.3325218484E-04 + progress = 0.013327 +RE_082 = 7.7145217661E-04 + progress = 0.074167 +RE_083 = 6.5564890681E-04 + progress = 0.150111 +RE_084 = 5.9183634790E-04 + progress = 0.097327 +RE_085 = 5.8194084117E-04 + progress = 0.016720 +RE_086 = 5.1364103344E-04 + progress = 0.117366 +RE_087 = 4.0241334324E-04 + progress = 0.216548 +RE_088 = 3.7643283597E-04 + progress = 0.064562 +RE_089 = 3.6070454948E-04 + progress = 0.041782 +RE_090 = 3.3476021245E-04 + progress = 0.071927 +RE_091 = 2.9710252585E-04 + progress = 0.112492 +RE_092 = 3.0731717333E-04 - progress =-0.034381 +RE_093 = 2.4663835845E-04 + progress = 0.197447 +RE_094 = 2.2591638366E-04 + progress = 0.084018 +RE_095 = 2.1339465443E-04 + progress = 0.055426 +RE_096 = 2.1137999214E-04 + progress = 0.009441 +RE_097 = 1.9173805313E-04 + progress = 0.092922 +RE_098 = 1.6146020029E-04 + progress = 0.157913 +RE_099 = 1.5555520249E-04 + progress = 0.036572 +RE_100 = 1.3415277786E-04 + progress = 0.137587 +RE_101 = 1.3044778273E-04 + progress = 0.027618 +RE_102 = 1.2383245511E-04 + progress = 0.050712 +RE_103 = 1.1177302340E-04 + progress = 0.097385 +RE_104 = 9.3515309476E-05 + progress = 0.163346 +RE_105 = 8.7974798721E-05 + progress = 0.059247 +RE_106 = 7.5070391797E-05 + progress = 0.146683 +RE_107 = 6.5112623676E-05 + progress = 0.132646 +RE_108 = 6.6736060642E-05 - progress =-0.024933 +RE_109 = 6.6847376867E-05 - progress =-0.001668 +RE_110 = 6.8214705396E-05 - progress =-0.020454 +RE_111 = 4.9758699387E-05 + progress = 0.270558 +RE_112 = 4.2544529120E-05 + progress = 0.144983 +RE_113 = 3.9766948287E-05 + progress = 0.065286 +RE_114 = 3.4181714960E-05 + progress = 0.140449 +RE_115 = 3.2441356031E-05 + progress = 0.050915 +RE_116 = 3.1438770264E-05 + progress = 0.030905 +RE_117 = 3.1480095232E-05 - progress =-0.001314 +RE_118 = 3.1373394204E-05 + progress = 0.003389 +RE_119 = 2.7546756351E-05 + progress = 0.121971 +RE_120 = 2.5447263599E-05 + progress = 0.076216 +RE_121 = 2.4861611761E-05 + progress = 0.023014 +RE_122 = 2.4817039998E-05 + progress = 0.001793 +RE_123 = 2.4753137593E-05 + progress = 0.002575 +RE_124 = 2.4741421056E-05 + progress = 0.000473 +RE_125 = 2.4887384741E-05 - progress =-0.005900 +RE_126 = 2.4952428853E-05 - progress =-0.002614 +RE_127 = 2.1917939167E-05 + progress = 0.121611 +RE_128 = 1.8295581039E-05 + progress = 0.165269 +RE_129 = 1.5229740343E-05 + progress = 0.167573 +RE_130 = 1.3930175314E-05 + progress = 0.085331 +RE_131 = 1.2492204957E-05 + progress = 0.103227 +RE_132 = 5.2949942382E-06 + progress = 0.576136 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 132 +Total number of matrix-vector products: 132 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5026 +--Everything below is processor times-- +Total time: 0.4903 + Initialization time: 0.1095 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.1018 + make particle: 0.0002 + Internal fields: 0.3800 + one solution: 0.3800 + matvec products: 0.3607 + incident beam: 0.0016 + init solver: 0.0034 + one iteration: 0.0021 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/75.0_46.875/CrossSec-Y b/examples/EELS-sphere/scan/75.0_46.875/CrossSec-Y new file mode 100644 index 00000000..7415dbb0 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_46.875/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.015303638e-24 +Qext = 1.689890009e-28 +Cabs = 2.77622741e-24 +Qabs = 1.555902664e-28 +Cenh = 3.0153036384E-24 +Crad = 2.3907622817E-25 + +EELS and Cathodoluminescence + +Peels = 6.0313336822E-03 +Pcl = 4.7821005129E-04 diff --git a/examples/EELS-sphere/scan/75.0_46.875/log b/examples/EELS-sphere/scan/75.0_46.875/log new file mode 100644 index 00000000..dfdeff68 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_46.875/log @@ -0,0 +1,191 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/75.0_46.875 -beam electron 100 75.0 46.875 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (75,46.875,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.3157838483E-01 + progress = 0.168422 +RE_002 = 8.2974095625E-01 + progress = 0.002210 +RE_003 = 7.6665283400E-01 + progress = 0.076034 +RE_004 = 7.5016872961E-01 + progress = 0.021501 +RE_005 = 7.5140929743E-01 - progress =-0.001654 +RE_006 = 6.9778695229E-01 + progress = 0.071362 +RE_007 = 7.0443409840E-01 - progress =-0.009526 +RE_008 = 6.1296822016E-01 + progress = 0.129843 +RE_009 = 5.9654230361E-01 + progress = 0.026797 +RE_010 = 5.8635546170E-01 + progress = 0.017076 +RE_011 = 5.6691200431E-01 + progress = 0.033160 +RE_012 = 5.0266484561E-01 + progress = 0.113328 +RE_013 = 4.3046681647E-01 + progress = 0.143631 +RE_014 = 4.2417789521E-01 + progress = 0.014610 +RE_015 = 4.1357971252E-01 + progress = 0.024985 +RE_016 = 3.9504558581E-01 + progress = 0.044814 +RE_017 = 2.8347396520E-01 + progress = 0.282427 +RE_018 = 2.5364061572E-01 + progress = 0.105242 +RE_019 = 2.1151928149E-01 + progress = 0.166067 +RE_020 = 1.9265268305E-01 + progress = 0.089196 +RE_021 = 1.7796929340E-01 + progress = 0.076217 +RE_022 = 1.6712255176E-01 + progress = 0.060947 +RE_023 = 1.6672210584E-01 + progress = 0.002396 +RE_024 = 1.6164897592E-01 + progress = 0.030429 +RE_025 = 1.6239337500E-01 - progress =-0.004605 +RE_026 = 1.5435990149E-01 + progress = 0.049469 +RE_027 = 1.4730286549E-01 + progress = 0.045718 +RE_028 = 1.3664737322E-01 + progress = 0.072337 +RE_029 = 1.3333083293E-01 + progress = 0.024271 +RE_030 = 1.2881751559E-01 + progress = 0.033851 +RE_031 = 1.2438334401E-01 + progress = 0.034422 +RE_032 = 1.1976983501E-01 + progress = 0.037091 +RE_033 = 1.1880656822E-01 + progress = 0.008043 +RE_034 = 8.1519748911E-02 + progress = 0.313845 +RE_035 = 7.2278031959E-02 + progress = 0.113368 +RE_036 = 6.6033598500E-02 + progress = 0.086395 +RE_037 = 5.7502453571E-02 + progress = 0.129194 +RE_038 = 5.1722415413E-02 + progress = 0.100518 +RE_039 = 3.4850074058E-02 + progress = 0.326209 +RE_040 = 3.1346993345E-02 + progress = 0.100519 +RE_041 = 2.7424465138E-02 + progress = 0.125133 +RE_042 = 2.6038256710E-02 + progress = 0.050546 +RE_043 = 2.4308359519E-02 + progress = 0.066437 +RE_044 = 2.4367519201E-02 - progress =-0.002434 +RE_045 = 2.4482614118E-02 - progress =-0.004723 +RE_046 = 2.3990288635E-02 + progress = 0.020109 +RE_047 = 2.4160607428E-02 - progress =-0.007099 +RE_048 = 2.2817171917E-02 + progress = 0.055604 +RE_049 = 2.2213763559E-02 + progress = 0.026445 +RE_050 = 2.2291366939E-02 - progress =-0.003493 +RE_051 = 1.7233879156E-02 + progress = 0.226881 +RE_052 = 1.6303954903E-02 + progress = 0.053959 +RE_053 = 1.5509178299E-02 + progress = 0.048747 +RE_054 = 1.4760852914E-02 + progress = 0.048250 +RE_055 = 1.4479905020E-02 + progress = 0.019033 +RE_056 = 1.2742849531E-02 + progress = 0.119963 +RE_057 = 1.0098003628E-02 + progress = 0.207555 +RE_058 = 9.1978318301E-03 + progress = 0.089144 +RE_059 = 8.8457014372E-03 + progress = 0.038284 +RE_060 = 6.1400045166E-03 + progress = 0.305877 +RE_061 = 5.3507973206E-03 + progress = 0.128535 +RE_062 = 5.2039614692E-03 + progress = 0.027442 +RE_063 = 4.6668197627E-03 + progress = 0.103218 +RE_064 = 4.4836586299E-03 + progress = 0.039248 +RE_065 = 3.0586811608E-03 + progress = 0.317816 +RE_066 = 2.6425966014E-03 + progress = 0.136034 +RE_067 = 2.5716511540E-03 + progress = 0.026847 +RE_068 = 2.4790278884E-03 + progress = 0.036017 +RE_069 = 2.3124716472E-03 + progress = 0.067186 +RE_070 = 2.2802983288E-03 + progress = 0.013913 +RE_071 = 1.8518640685E-03 + progress = 0.187885 +RE_072 = 1.7981169205E-03 + progress = 0.029023 +RE_073 = 1.7414730299E-03 + progress = 0.031502 +RE_074 = 1.6331370988E-03 + progress = 0.062209 +RE_075 = 1.4657659642E-03 + progress = 0.102484 +RE_076 = 1.2730538889E-03 + progress = 0.131475 +RE_077 = 1.1692659690E-03 + progress = 0.081527 +RE_078 = 9.2611317543E-04 + progress = 0.207953 +RE_079 = 9.4467276630E-04 - progress =-0.020040 +RE_080 = 6.8222713764E-04 + progress = 0.277816 +RE_081 = 6.2319654096E-04 + progress = 0.086526 +RE_082 = 5.7704025103E-04 + progress = 0.074064 +RE_083 = 5.6872895145E-04 + progress = 0.014403 +RE_084 = 4.9400619560E-04 + progress = 0.131386 +RE_085 = 3.8184026132E-04 + progress = 0.227054 +RE_086 = 3.7033318154E-04 + progress = 0.030136 +RE_087 = 3.2631742086E-04 + progress = 0.118854 +RE_088 = 2.7145342924E-04 + progress = 0.168131 +RE_089 = 1.9716266502E-04 + progress = 0.273678 +RE_090 = 1.9440697586E-04 + progress = 0.013977 +RE_091 = 1.7452380866E-04 + progress = 0.102276 +RE_092 = 1.4712232330E-04 + progress = 0.157007 +RE_093 = 1.3158239727E-04 + progress = 0.105626 +RE_094 = 1.2692313955E-04 + progress = 0.035409 +RE_095 = 1.1210260006E-04 + progress = 0.116768 +RE_096 = 1.1104796417E-04 + progress = 0.009408 +RE_097 = 9.2783369277E-05 + progress = 0.164475 +RE_098 = 8.5261217616E-05 + progress = 0.081072 +RE_099 = 8.4222068260E-05 + progress = 0.012188 +RE_100 = 8.0802792427E-05 + progress = 0.040598 +RE_101 = 7.4015755821E-05 + progress = 0.083995 +RE_102 = 7.2417714855E-05 + progress = 0.021591 +RE_103 = 6.2545823830E-05 + progress = 0.136319 +RE_104 = 5.2404463858E-05 + progress = 0.162143 +RE_105 = 4.6997205738E-05 + progress = 0.103183 +RE_106 = 3.8512705408E-05 + progress = 0.180532 +RE_107 = 3.8196514940E-05 + progress = 0.008210 +RE_108 = 3.6207604948E-05 + progress = 0.052070 +RE_109 = 3.5032694853E-05 + progress = 0.032449 +RE_110 = 3.3692713500E-05 + progress = 0.038249 +RE_111 = 2.9432701365E-05 + progress = 0.126437 +RE_112 = 2.7663937964E-05 + progress = 0.060095 +RE_113 = 2.6995291753E-05 + progress = 0.024170 +RE_114 = 2.6397536673E-05 + progress = 0.022143 +RE_115 = 2.3855112434E-05 + progress = 0.096313 +RE_116 = 2.1027210382E-05 + progress = 0.118545 +RE_117 = 1.9909379265E-05 + progress = 0.053161 +RE_118 = 1.8057553788E-05 + progress = 0.093013 +RE_119 = 1.5329380774E-05 + progress = 0.151082 +RE_120 = 1.4313888869E-05 + progress = 0.066245 +RE_121 = 1.2515834679E-05 + progress = 0.125616 +RE_122 = 1.1973320395E-05 + progress = 0.043346 +RE_123 = 1.2042673272E-05 - progress =-0.005792 +RE_124 = 1.1192712907E-05 + progress = 0.070579 +RE_125 = 1.0381631553E-05 + progress = 0.072465 +RE_126 = 1.0233809268E-05 + progress = 0.014239 +RE_127 = 1.0167343391E-05 + progress = 0.006495 +RE_128 = 8.3706625712E-06 + progress = 0.176711 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 128 +Total number of matrix-vector products: 128 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5203 +--Everything below is processor times-- +Total time: 0.5122 + Initialization time: 0.1370 + init interaction: 0.0000 + init Dmatrix: 0.0070 + FFT setup: 0.1292 + make particle: 0.0002 + Internal fields: 0.3744 + one solution: 0.3744 + matvec products: 0.3548 + incident beam: 0.0017 + init solver: 0.0038 + one iteration: 0.0032 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/75.0_56.25/CrossSec-Y b/examples/EELS-sphere/scan/75.0_56.25/CrossSec-Y new file mode 100644 index 00000000..9a79685f --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_56.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.844369549e-24 +Qext = 1.033654334e-28 +Cabs = 1.681807772e-24 +Qabs = 9.425485763e-29 +Cenh = 1.8443695491E-24 +Crad = 1.6256177738E-25 + +EELS and Cathodoluminescence + +Peels = 3.6891834184E-03 +Pcl = 3.2516271690E-04 diff --git a/examples/EELS-sphere/scan/75.0_56.25/log b/examples/EELS-sphere/scan/75.0_56.25/log new file mode 100644 index 00000000..c09140b5 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_56.25/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/75.0_56.25 -beam electron 100 75.0 56.25 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (75,56.25,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0406984241E-01 + progress = 0.195930 +RE_002 = 7.8512273593E-01 + progress = 0.023564 +RE_003 = 7.2469808563E-01 + progress = 0.076962 +RE_004 = 6.9774915812E-01 + progress = 0.037186 +RE_005 = 7.1804156092E-01 - progress =-0.029083 +RE_006 = 6.4269184878E-01 + progress = 0.104938 +RE_007 = 6.5114287874E-01 - progress =-0.013149 +RE_008 = 6.0238643357E-01 + progress = 0.074878 +RE_009 = 5.9021422288E-01 + progress = 0.020207 +RE_010 = 5.6527719608E-01 + progress = 0.042251 +RE_011 = 5.6932777269E-01 - progress =-0.007166 +RE_012 = 4.5624336183E-01 + progress = 0.198628 +RE_013 = 4.5697327612E-01 - progress =-0.001600 +RE_014 = 4.5275016994E-01 + progress = 0.009241 +RE_015 = 4.4050743979E-01 + progress = 0.027041 +RE_016 = 4.1798945352E-01 + progress = 0.051118 +RE_017 = 3.5878241535E-01 + progress = 0.141647 +RE_018 = 3.4165046660E-01 + progress = 0.047750 +RE_019 = 3.0941297345E-01 + progress = 0.094358 +RE_020 = 2.9809398089E-01 + progress = 0.036582 +RE_021 = 2.6574107572E-01 + progress = 0.108533 +RE_022 = 2.5811043943E-01 + progress = 0.028715 +RE_023 = 2.3829960703E-01 + progress = 0.076753 +RE_024 = 2.0854031679E-01 + progress = 0.124882 +RE_025 = 2.0137812166E-01 + progress = 0.034344 +RE_026 = 1.2725959348E-01 + progress = 0.368057 +RE_027 = 1.2171554845E-01 + progress = 0.043565 +RE_028 = 1.2515846414E-01 - progress =-0.028287 +RE_029 = 1.3041938646E-01 - progress =-0.042034 +RE_030 = 1.2952300901E-01 -+ progress = 0.006873 +RE_031 = 1.2059241795E-01 + progress = 0.068950 +RE_032 = 1.0734819504E-01 + progress = 0.109826 +RE_033 = 1.0696109592E-01 + progress = 0.003606 +RE_034 = 9.9971719161E-02 + progress = 0.065345 +RE_035 = 9.1309316251E-02 + progress = 0.086649 +RE_036 = 6.8636018077E-02 + progress = 0.248313 +RE_037 = 5.3064224875E-02 + progress = 0.226875 +RE_038 = 4.9621546097E-02 + progress = 0.064878 +RE_039 = 4.7585681527E-02 + progress = 0.041028 +RE_040 = 4.5906930446E-02 + progress = 0.035278 +RE_041 = 4.3577096733E-02 + progress = 0.050751 +RE_042 = 3.9908052043E-02 + progress = 0.084197 +RE_043 = 3.6830095213E-02 + progress = 0.077126 +RE_044 = 3.2341917263E-02 + progress = 0.121862 +RE_045 = 2.9890815600E-02 + progress = 0.075787 +RE_046 = 2.9849906620E-02 + progress = 0.001369 +RE_047 = 2.8731585086E-02 + progress = 0.037465 +RE_048 = 2.1975597733E-02 + progress = 0.235141 +RE_049 = 1.9817895015E-02 + progress = 0.098186 +RE_050 = 1.5691928951E-02 + progress = 0.208194 +RE_051 = 1.5199533704E-02 + progress = 0.031379 +RE_052 = 1.5049251732E-02 + progress = 0.009887 +RE_053 = 1.4201069549E-02 + progress = 0.056360 +RE_054 = 1.3835598573E-02 + progress = 0.025735 +RE_055 = 1.3481404324E-02 + progress = 0.025600 +RE_056 = 1.3359289303E-02 + progress = 0.009058 +RE_057 = 1.0560070712E-02 + progress = 0.209533 +RE_058 = 9.9735674989E-03 + progress = 0.055540 +RE_059 = 9.7712818399E-03 + progress = 0.020282 +RE_060 = 8.4668845872E-03 + progress = 0.133493 +RE_061 = 7.2714325957E-03 + progress = 0.141191 +RE_062 = 6.0394030099E-03 + progress = 0.169434 +RE_063 = 6.2265880977E-03 - progress =-0.030994 +RE_064 = 5.5107719740E-03 + progress = 0.114961 +RE_065 = 4.7719238252E-03 + progress = 0.134073 +RE_066 = 4.6400732015E-03 + progress = 0.027630 +RE_067 = 4.5943977209E-03 + progress = 0.009844 +RE_068 = 4.4416080470E-03 + progress = 0.033256 +RE_069 = 4.4065231172E-03 + progress = 0.007899 +RE_070 = 3.4680523795E-03 + progress = 0.212973 +RE_071 = 2.7224351236E-03 + progress = 0.214996 +RE_072 = 2.3656636271E-03 + progress = 0.131049 +RE_073 = 2.3390480223E-03 + progress = 0.011251 +RE_074 = 2.1610492564E-03 + progress = 0.076099 +RE_075 = 1.9966112009E-03 + progress = 0.076092 +RE_076 = 2.0260749923E-03 - progress =-0.014757 +RE_077 = 1.6451630208E-03 + progress = 0.188005 +RE_078 = 1.6237589453E-03 + progress = 0.013010 +RE_079 = 1.4675224947E-03 + progress = 0.096219 +RE_080 = 1.4578179885E-03 + progress = 0.006613 +RE_081 = 9.7160749004E-04 + progress = 0.333519 +RE_082 = 7.5762047923E-04 + progress = 0.220240 +RE_083 = 7.1288009191E-04 + progress = 0.059054 +RE_084 = 5.3007263131E-04 + progress = 0.256435 +RE_085 = 5.1602244592E-04 + progress = 0.026506 +RE_086 = 5.1951186171E-04 - progress =-0.006762 +RE_087 = 4.0477296340E-04 + progress = 0.220859 +RE_088 = 3.7119620644E-04 + progress = 0.082952 +RE_089 = 3.3541301815E-04 + progress = 0.096400 +RE_090 = 2.7755387227E-04 + progress = 0.172501 +RE_091 = 2.5596491795E-04 + progress = 0.077783 +RE_092 = 2.4968809106E-04 + progress = 0.024522 +RE_093 = 2.4295108659E-04 + progress = 0.026982 +RE_094 = 2.4247246456E-04 + progress = 0.001970 +RE_095 = 2.4570406036E-04 - progress =-0.013328 +RE_096 = 2.3723297966E-04 + progress = 0.034477 +RE_097 = 2.3570450750E-04 + progress = 0.006443 +RE_098 = 1.9603620093E-04 + progress = 0.168297 +RE_099 = 1.6410879047E-04 + progress = 0.162865 +RE_100 = 1.2701709401E-04 + progress = 0.226019 +RE_101 = 1.0796671704E-04 + progress = 0.149983 +RE_102 = 9.1482917085E-05 + progress = 0.152675 +RE_103 = 8.4608866489E-05 + progress = 0.075140 +RE_104 = 8.2027824847E-05 + progress = 0.030506 +RE_105 = 7.2104672102E-05 + progress = 0.120973 +RE_106 = 6.2840478738E-05 + progress = 0.128483 +RE_107 = 5.3629903910E-05 + progress = 0.146571 +RE_108 = 5.2819643122E-05 + progress = 0.015108 +RE_109 = 3.6948046256E-05 + progress = 0.300487 +RE_110 = 3.4726283923E-05 + progress = 0.060132 +RE_111 = 3.0423009607E-05 + progress = 0.123920 +RE_112 = 2.7048744242E-05 + progress = 0.110912 +RE_113 = 2.5107926194E-05 + progress = 0.071753 +RE_114 = 2.5286124585E-05 - progress =-0.007097 +RE_115 = 2.4428857063E-05 + progress = 0.033903 +RE_116 = 2.4906238422E-05 - progress =-0.019542 +RE_117 = 2.4685779524E-05 -+ progress = 0.008852 +RE_118 = 2.4896602307E-05 - progress =-0.008540 +RE_119 = 2.3951226731E-05 + progress = 0.037972 +RE_120 = 2.4077753421E-05 - progress =-0.005283 +RE_121 = 2.3013042851E-05 + progress = 0.044220 +RE_122 = 2.0487981212E-05 + progress = 0.109723 +RE_123 = 1.8540523524E-05 + progress = 0.095054 +RE_124 = 1.5569175100E-05 + progress = 0.160262 +RE_125 = 1.0880281832E-05 + progress = 0.301165 +RE_126 = 8.7210212817E-06 + progress = 0.198456 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4767 +--Everything below is processor times-- +Total time: 0.4664 + Initialization time: 0.1076 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1004 + make particle: 0.0002 + Internal fields: 0.3580 + one solution: 0.3580 + matvec products: 0.3396 + incident beam: 0.0013 + init solver: 0.0030 + one iteration: 0.0032 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/75.0_65.625/CrossSec-Y b/examples/EELS-sphere/scan/75.0_65.625/CrossSec-Y new file mode 100644 index 00000000..79e8bd45 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_65.625/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.126496266e-24 +Qext = 6.313310414e-29 +Cabs = 1.018794534e-24 +Qabs = 5.709709238e-29 +Cenh = 1.1264962663E-24 +Crad = 1.0770173270E-25 + +EELS and Cathodoluminescence + +Peels = 2.2532639125E-03 +Pcl = 2.1542941142E-04 diff --git a/examples/EELS-sphere/scan/75.0_65.625/log b/examples/EELS-sphere/scan/75.0_65.625/log new file mode 100644 index 00000000..dd3c2ece --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_65.625/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/75.0_65.625 -beam electron 100 75.0 65.625 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (75,65.625,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8727359704E-01 + progress = 0.212726 +RE_002 = 7.3361792770E-01 + progress = 0.068154 +RE_003 = 7.4598796339E-01 - progress =-0.016862 +RE_004 = 7.7644793749E-01 - progress =-0.040832 +RE_005 = 8.2633649672E-01 - progress =-0.064252 +RE_006 = 8.5561882046E-01 - progress =-0.035436 +RE_007 = 8.6869265523E-01 - progress =-0.015280 +RE_008 = 7.2708707457E-01 + progress = 0.163010 +RE_009 = 6.6717912545E-01 + progress = 0.082394 +RE_010 = 6.6948273592E-01 - progress =-0.003453 +RE_011 = 6.8015864125E-01 - progress =-0.015946 +RE_012 = 6.7629288364E-01 -+ progress = 0.005684 +RE_013 = 6.9092991354E-01 - progress =-0.021643 +RE_014 = 7.0055072756E-01 - progress =-0.013924 +RE_015 = 6.3402974266E-01 + progress = 0.094955 +RE_016 = 5.5353004598E-01 + progress = 0.126965 +RE_017 = 4.7584025132E-01 + progress = 0.140353 +RE_018 = 4.0954946835E-01 + progress = 0.139313 +RE_019 = 3.1982683778E-01 + progress = 0.219076 +RE_020 = 3.1384765550E-01 + progress = 0.018695 +RE_021 = 3.2254042492E-01 - progress =-0.027697 +RE_022 = 2.9711751144E-01 + progress = 0.078821 +RE_023 = 2.3949857996E-01 + progress = 0.193926 +RE_024 = 1.8198334289E-01 + progress = 0.240149 +RE_025 = 1.4708120925E-01 + progress = 0.191788 +RE_026 = 1.3504335552E-01 + progress = 0.081845 +RE_027 = 1.1063156933E-01 + progress = 0.180770 +RE_028 = 9.6437574005E-02 + progress = 0.128300 +RE_029 = 9.5654435560E-02 + progress = 0.008121 +RE_030 = 9.6192261271E-02 - progress =-0.005623 +RE_031 = 9.5838294164E-02 -+ progress = 0.003680 +RE_032 = 9.6634351545E-02 - progress =-0.008306 +RE_033 = 9.5654370290E-02 + progress = 0.010141 +RE_034 = 9.4972637994E-02 + progress = 0.007127 +RE_035 = 9.4384501450E-02 + progress = 0.006193 +RE_036 = 9.1288163793E-02 + progress = 0.032806 +RE_037 = 7.9396913632E-02 + progress = 0.130261 +RE_038 = 7.6648673503E-02 + progress = 0.034614 +RE_039 = 4.6628647005E-02 + progress = 0.391657 +RE_040 = 3.7075241281E-02 + progress = 0.204883 +RE_041 = 3.1840338909E-02 + progress = 0.141197 +RE_042 = 2.7897276816E-02 + progress = 0.123839 +RE_043 = 2.6162251980E-02 + progress = 0.062193 +RE_044 = 2.5483844561E-02 + progress = 0.025931 +RE_045 = 2.4314911625E-02 + progress = 0.045870 +RE_046 = 2.3439455053E-02 + progress = 0.036005 +RE_047 = 2.0934422788E-02 + progress = 0.106872 +RE_048 = 1.9835376162E-02 + progress = 0.052499 +RE_049 = 1.8387337295E-02 + progress = 0.073003 +RE_050 = 1.7575423556E-02 + progress = 0.044156 +RE_051 = 1.7205757896E-02 + progress = 0.021033 +RE_052 = 1.6403697937E-02 + progress = 0.046616 +RE_053 = 1.6312766499E-02 + progress = 0.005543 +RE_054 = 1.3899880791E-02 + progress = 0.147914 +RE_055 = 1.3055164300E-02 + progress = 0.060771 +RE_056 = 1.2713003677E-02 + progress = 0.026209 +RE_057 = 1.1646680576E-02 + progress = 0.083877 +RE_058 = 8.9367943057E-03 + progress = 0.232675 +RE_059 = 7.9057574769E-03 + progress = 0.115370 +RE_060 = 7.5471227122E-03 + progress = 0.045364 +RE_061 = 6.7461601702E-03 + progress = 0.106128 +RE_062 = 5.9816560662E-03 + progress = 0.113324 +RE_063 = 5.9871755896E-03 - progress =-0.000923 +RE_064 = 5.8261260961E-03 + progress = 0.026899 +RE_065 = 5.0464493042E-03 + progress = 0.133824 +RE_066 = 3.4926042716E-03 + progress = 0.307909 +RE_067 = 3.3596686231E-03 + progress = 0.038062 +RE_068 = 2.4681535634E-03 + progress = 0.265358 +RE_069 = 2.3089678240E-03 + progress = 0.064496 +RE_070 = 2.0394591567E-03 + progress = 0.116723 +RE_071 = 1.9488296933E-03 + progress = 0.044438 +RE_072 = 1.7761856792E-03 + progress = 0.088589 +RE_073 = 1.7701583494E-03 + progress = 0.003393 +RE_074 = 1.6693404699E-03 + progress = 0.056954 +RE_075 = 1.6138560973E-03 + progress = 0.033237 +RE_076 = 1.5959424043E-03 + progress = 0.011100 +RE_077 = 1.5452060426E-03 + progress = 0.031791 +RE_078 = 1.4935385802E-03 + progress = 0.033437 +RE_079 = 1.4514198283E-03 + progress = 0.028201 +RE_080 = 1.4543504269E-03 - progress =-0.002019 +RE_081 = 1.2271403013E-03 + progress = 0.156228 +RE_082 = 1.1209935803E-03 + progress = 0.086499 +RE_083 = 1.0940073565E-03 + progress = 0.024073 +RE_084 = 7.3620213421E-04 + progress = 0.327059 +RE_085 = 6.7543835107E-04 + progress = 0.082537 +RE_086 = 6.6454792786E-04 + progress = 0.016123 +RE_087 = 5.3763940657E-04 + progress = 0.190970 +RE_088 = 3.8579036156E-04 + progress = 0.282437 +RE_089 = 4.0685837780E-04 - progress =-0.054610 +RE_090 = 2.8810044685E-04 + progress = 0.291890 +RE_091 = 2.4916696059E-04 + progress = 0.135139 +RE_092 = 2.4125327398E-04 + progress = 0.031761 +RE_093 = 2.3287388490E-04 + progress = 0.034733 +RE_094 = 2.2257827810E-04 + progress = 0.044211 +RE_095 = 2.2340919746E-04 - progress =-0.003733 +RE_096 = 2.1816908647E-04 + progress = 0.023455 +RE_097 = 2.0868176511E-04 + progress = 0.043486 +RE_098 = 1.8999127861E-04 + progress = 0.089565 +RE_099 = 1.5718712668E-04 + progress = 0.172661 +RE_100 = 1.5578463053E-04 + progress = 0.008922 +RE_101 = 1.2004263245E-04 + progress = 0.229432 +RE_102 = 1.0010198548E-04 + progress = 0.166113 +RE_103 = 1.0261896908E-04 - progress =-0.025144 +RE_104 = 1.0049089356E-04 -+ progress = 0.020738 +RE_105 = 7.9470124746E-05 + progress = 0.209181 +RE_106 = 7.8142722957E-05 + progress = 0.016703 +RE_107 = 6.3788808494E-05 + progress = 0.183688 +RE_108 = 6.0203879717E-05 + progress = 0.056200 +RE_109 = 5.7271495375E-05 + progress = 0.048708 +RE_110 = 5.7373117116E-05 - progress =-0.001774 +RE_111 = 5.2174564168E-05 + progress = 0.090610 +RE_112 = 4.9647211528E-05 + progress = 0.048440 +RE_113 = 4.6774744924E-05 + progress = 0.057858 +RE_114 = 3.9192377592E-05 + progress = 0.162104 +RE_115 = 3.6865133567E-05 + progress = 0.059380 +RE_116 = 2.8399100268E-05 + progress = 0.229649 +RE_117 = 2.8864204180E-05 - progress =-0.016377 +RE_118 = 2.4944705124E-05 + progress = 0.135791 +RE_119 = 2.3751247459E-05 + progress = 0.047844 +RE_120 = 1.6450906703E-05 + progress = 0.307367 +RE_121 = 1.3633030295E-05 + progress = 0.171290 +RE_122 = 1.1651201810E-05 + progress = 0.145370 +RE_123 = 8.9913833966E-06 + progress = 0.228287 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4775 +--Everything below is processor times-- +Total time: 0.4704 + Initialization time: 0.1075 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1000 + make particle: 0.0002 + Internal fields: 0.3623 + one solution: 0.3623 + matvec products: 0.3437 + incident beam: 0.0017 + init solver: 0.0035 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/75.0_75.0/CrossSec-Y b/examples/EELS-sphere/scan/75.0_75.0/CrossSec-Y new file mode 100644 index 00000000..c594212f --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_75.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.850740133e-25 +Qext = 3.839413438e-29 +Cabs = 6.153350804e-25 +Qabs = 3.448570126e-29 +Cenh = 6.8507401327E-25 +Crad = 6.9738932895E-26 + +EELS and Cathodoluminescence + +Peels = 1.3703130651E-03 +Pcl = 1.3949466633E-04 diff --git a/examples/EELS-sphere/scan/75.0_75.0/log b/examples/EELS-sphere/scan/75.0_75.0/log new file mode 100644 index 00000000..914b7e51 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_75.0/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/75.0_75.0 -beam electron 100 75.0 75.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (75,75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8064884006E-01 + progress = 0.219351 +RE_002 = 7.1472475849E-01 + progress = 0.084448 +RE_003 = 7.5998827154E-01 - progress =-0.063330 +RE_004 = 6.9376238173E-01 + progress = 0.087141 +RE_005 = 7.0825822514E-01 - progress =-0.020895 +RE_006 = 7.2607934733E-01 - progress =-0.025162 +RE_007 = 7.1778850882E-01 -+ progress = 0.011419 +RE_008 = 7.3635493121E-01 - progress =-0.025866 +RE_009 = 7.6498205736E-01 - progress =-0.038877 +RE_010 = 6.6411896794E-01 + progress = 0.131850 +RE_011 = 6.6488636890E-01 - progress =-0.001156 +RE_012 = 6.3058774158E-01 + progress = 0.051586 +RE_013 = 6.3891691347E-01 - progress =-0.013209 +RE_014 = 6.3813658092E-01 -+ progress = 0.001221 +RE_015 = 4.9554943526E-01 + progress = 0.223443 +RE_016 = 4.7605962859E-01 + progress = 0.039330 +RE_017 = 3.7186781672E-01 + progress = 0.218863 +RE_018 = 3.6928847353E-01 + progress = 0.006936 +RE_019 = 3.5120926047E-01 + progress = 0.048957 +RE_020 = 3.4557809331E-01 + progress = 0.016034 +RE_021 = 2.6449458387E-01 + progress = 0.234632 +RE_022 = 2.4521390552E-01 + progress = 0.072896 +RE_023 = 2.0602557432E-01 + progress = 0.159813 +RE_024 = 1.6304801274E-01 + progress = 0.208603 +RE_025 = 1.5572625966E-01 + progress = 0.044906 +RE_026 = 1.5462292207E-01 + progress = 0.007085 +RE_027 = 1.6024830444E-01 - progress =-0.036381 +RE_028 = 1.3374447112E-01 + progress = 0.165392 +RE_029 = 1.1272878907E-01 + progress = 0.157133 +RE_030 = 9.6684398857E-02 + progress = 0.142327 +RE_031 = 9.1457413770E-02 + progress = 0.054062 +RE_032 = 7.9352934673E-02 + progress = 0.132351 +RE_033 = 7.9621713535E-02 - progress =-0.003387 +RE_034 = 8.1141150460E-02 - progress =-0.019083 +RE_035 = 7.8538401273E-02 + progress = 0.032077 +RE_036 = 7.2672725517E-02 + progress = 0.074685 +RE_037 = 5.6552331329E-02 + progress = 0.221822 +RE_038 = 5.4452785036E-02 + progress = 0.037126 +RE_039 = 4.6329860847E-02 + progress = 0.149174 +RE_040 = 4.2183525081E-02 + progress = 0.089496 +RE_041 = 3.2847996824E-02 + progress = 0.221307 +RE_042 = 3.2094605045E-02 + progress = 0.022936 +RE_043 = 3.1930381442E-02 + progress = 0.005117 +RE_044 = 2.9704361239E-02 + progress = 0.069715 +RE_045 = 2.9014731477E-02 + progress = 0.023216 +RE_046 = 2.7134546484E-02 + progress = 0.064801 +RE_047 = 2.6641467332E-02 + progress = 0.018172 +RE_048 = 2.5715791830E-02 + progress = 0.034746 +RE_049 = 2.4779300973E-02 + progress = 0.036417 +RE_050 = 1.7735049238E-02 + progress = 0.284280 +RE_051 = 1.5557289384E-02 + progress = 0.122794 +RE_052 = 1.0254195381E-02 + progress = 0.340875 +RE_053 = 9.7477583514E-03 + progress = 0.049388 +RE_054 = 9.4604633911E-03 + progress = 0.029473 +RE_055 = 9.0571753129E-03 + progress = 0.042629 +RE_056 = 9.2409747965E-03 - progress =-0.020293 +RE_057 = 9.4775040657E-03 - progress =-0.025596 +RE_058 = 8.0694640819E-03 + progress = 0.148567 +RE_059 = 7.5004832395E-03 + progress = 0.070510 +RE_060 = 5.9955721948E-03 + progress = 0.200642 +RE_061 = 5.4872352321E-03 + progress = 0.084785 +RE_062 = 5.2247297803E-03 + progress = 0.047839 +RE_063 = 5.1670788453E-03 + progress = 0.011034 +RE_064 = 5.2084192465E-03 - progress =-0.008001 +RE_065 = 4.6783257330E-03 + progress = 0.101776 +RE_066 = 4.1609856162E-03 + progress = 0.110582 +RE_067 = 4.0401916119E-03 + progress = 0.029030 +RE_068 = 3.7118758215E-03 + progress = 0.081262 +RE_069 = 3.4151583554E-03 + progress = 0.079937 +RE_070 = 3.0969081859E-03 + progress = 0.093188 +RE_071 = 2.7186438018E-03 + progress = 0.122143 +RE_072 = 2.0297052233E-03 + progress = 0.253413 +RE_073 = 1.6220510099E-03 + progress = 0.200844 +RE_074 = 1.5126556472E-03 + progress = 0.067443 +RE_075 = 1.5189742746E-03 - progress =-0.004177 +RE_076 = 1.5011347501E-03 + progress = 0.011744 +RE_077 = 1.5148117204E-03 - progress =-0.009111 +RE_078 = 1.5246487989E-03 - progress =-0.006494 +RE_079 = 1.5562786820E-03 - progress =-0.020746 +RE_080 = 1.5756675668E-03 - progress =-0.012458 +RE_081 = 1.5706089292E-03 -+ progress = 0.003210 +RE_082 = 1.5604641898E-03 -+ progress = 0.006459 +RE_083 = 1.5523982582E-03 -+ progress = 0.005169 +RE_084 = 1.2810737797E-03 + progress = 0.174778 +RE_085 = 9.6118034493E-04 + progress = 0.249707 +RE_086 = 8.9343949993E-04 + progress = 0.070477 +RE_087 = 4.3998697010E-04 + progress = 0.507536 +RE_088 = 3.1551168247E-04 + progress = 0.282907 +RE_089 = 3.2801537803E-04 - progress =-0.039630 +RE_090 = 3.1272105565E-04 + progress = 0.046627 +RE_091 = 3.0135482814E-04 + progress = 0.036346 +RE_092 = 2.8416745929E-04 + progress = 0.057034 +RE_093 = 2.4085197865E-04 + progress = 0.152429 +RE_094 = 2.1741202031E-04 + progress = 0.097321 +RE_095 = 1.8766832091E-04 + progress = 0.136808 +RE_096 = 1.7472777148E-04 + progress = 0.068954 +RE_097 = 1.5267348170E-04 + progress = 0.126221 +RE_098 = 9.8642721451E-05 + progress = 0.353897 +RE_099 = 9.9582382086E-05 - progress =-0.009526 +RE_100 = 7.9241969994E-05 + progress = 0.204257 +RE_101 = 8.2176949557E-05 - progress =-0.037038 +RE_102 = 8.5852214104E-05 - progress =-0.044724 +RE_103 = 8.3799521083E-05 -+ progress = 0.023910 +RE_104 = 6.7481621581E-05 + progress = 0.194725 +RE_105 = 6.3129234886E-05 + progress = 0.064497 +RE_106 = 5.7359301610E-05 + progress = 0.091399 +RE_107 = 5.3582060850E-05 + progress = 0.065852 +RE_108 = 5.3688262464E-05 - progress =-0.001982 +RE_109 = 4.7676784443E-05 + progress = 0.111970 +RE_110 = 4.5017599411E-05 + progress = 0.055775 +RE_111 = 3.7211405685E-05 + progress = 0.173403 +RE_112 = 3.2966824168E-05 + progress = 0.114067 +RE_113 = 3.0158433502E-05 + progress = 0.085188 +RE_114 = 2.6322249757E-05 + progress = 0.127201 +RE_115 = 2.0658335639E-05 + progress = 0.215176 +RE_116 = 1.7747278752E-05 + progress = 0.140914 +RE_117 = 1.7296941270E-05 + progress = 0.025375 +RE_118 = 1.6884022834E-05 + progress = 0.023872 +RE_119 = 1.6238279104E-05 + progress = 0.038246 +RE_120 = 1.4482681833E-05 + progress = 0.108115 +RE_121 = 1.3720601198E-05 + progress = 0.052620 +RE_122 = 1.3405077048E-05 + progress = 0.022996 +RE_123 = 1.1794555641E-05 + progress = 0.120143 +RE_124 = 1.1035409128E-05 + progress = 0.064364 +RE_125 = 1.0743101310E-05 + progress = 0.026488 +RE_126 = 8.4298954656E-06 + progress = 0.215320 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5032 +--Everything below is processor times-- +Total time: 0.4946 + Initialization time: 0.1054 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.0983 + make particle: 0.0002 + Internal fields: 0.3887 + one solution: 0.3887 + matvec products: 0.3688 + incident beam: 0.0017 + init solver: 0.0037 + one iteration: 0.0025 + matvec products: 0.0024 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/75.0_84.375/CrossSec-Y b/examples/EELS-sphere/scan/75.0_84.375/CrossSec-Y new file mode 100644 index 00000000..8ca63302 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_84.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.155986376e-25 +Qext = 2.329171685e-29 +Cabs = 3.711930726e-25 +Qabs = 2.080306132e-29 +Cenh = 4.1559863761E-25 +Crad = 4.4405564971E-26 + +EELS and Cathodoluminescence + +Peels = 8.3129739551E-04 +Pcl = 8.8821827518E-05 diff --git a/examples/EELS-sphere/scan/75.0_84.375/log b/examples/EELS-sphere/scan/75.0_84.375/log new file mode 100644 index 00000000..dd265a96 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_84.375/log @@ -0,0 +1,192 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/75.0_84.375 -beam electron 100 75.0 84.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (75,84.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8263035435E-01 + progress = 0.217370 +RE_002 = 7.2451727098E-01 + progress = 0.074254 +RE_003 = 7.4905896171E-01 - progress =-0.033873 +RE_004 = 6.8842200107E-01 + progress = 0.080951 +RE_005 = 6.8956988095E-01 - progress =-0.001667 +RE_006 = 6.7096880101E-01 + progress = 0.026975 +RE_007 = 6.5564902320E-01 + progress = 0.022832 +RE_008 = 6.5942565857E-01 - progress =-0.005760 +RE_009 = 6.7379527904E-01 - progress =-0.021791 +RE_010 = 6.6325844452E-01 -+ progress = 0.015638 +RE_011 = 6.7004550640E-01 - progress =-0.010233 +RE_012 = 6.7107145590E-01 - progress =-0.001531 +RE_013 = 6.6045842701E-01 -+ progress = 0.015815 +RE_014 = 6.5562669223E-01 + progress = 0.007316 +RE_015 = 5.8638053554E-01 + progress = 0.105618 +RE_016 = 5.4220889005E-01 + progress = 0.075329 +RE_017 = 3.7490108769E-01 + progress = 0.308567 +RE_018 = 3.7480119750E-01 + progress = 0.000266 +RE_019 = 3.6700572239E-01 + progress = 0.020799 +RE_020 = 3.5214281008E-01 + progress = 0.040498 +RE_021 = 2.6106587302E-01 + progress = 0.258636 +RE_022 = 2.2897646540E-01 + progress = 0.122917 +RE_023 = 1.4484288752E-01 + progress = 0.367433 +RE_024 = 1.3591198713E-01 + progress = 0.061659 +RE_025 = 1.3493720943E-01 + progress = 0.007172 +RE_026 = 1.2684856161E-01 + progress = 0.059944 +RE_027 = 1.1791783911E-01 + progress = 0.070405 +RE_028 = 8.8700052254E-02 + progress = 0.247781 +RE_029 = 8.0621622768E-02 + progress = 0.091076 +RE_030 = 7.7269531150E-02 + progress = 0.041578 +RE_031 = 7.8485619174E-02 - progress =-0.015738 +RE_032 = 8.0496716667E-02 - progress =-0.025624 +RE_033 = 7.6540985166E-02 + progress = 0.049142 +RE_034 = 7.4913132652E-02 + progress = 0.021268 +RE_035 = 7.6288921729E-02 - progress =-0.018365 +RE_036 = 5.9108398022E-02 + progress = 0.225203 +RE_037 = 5.5200537719E-02 + progress = 0.066113 +RE_038 = 5.2427034047E-02 + progress = 0.050244 +RE_039 = 5.2264737912E-02 + progress = 0.003096 +RE_040 = 5.3439089185E-02 - progress =-0.022469 +RE_041 = 5.2767419837E-02 -+ progress = 0.012569 +RE_042 = 5.2812113503E-02 - progress =-0.000847 +RE_043 = 5.3144980813E-02 - progress =-0.006303 +RE_044 = 3.5812882710E-02 + progress = 0.326129 +RE_045 = 3.4649913482E-02 + progress = 0.032473 +RE_046 = 3.1199563013E-02 + progress = 0.099577 +RE_047 = 2.9323229250E-02 + progress = 0.060140 +RE_048 = 2.2016566745E-02 + progress = 0.249177 +RE_049 = 1.8334135207E-02 + progress = 0.167257 +RE_050 = 1.4217122840E-02 + progress = 0.224554 +RE_051 = 1.2107856927E-02 + progress = 0.148361 +RE_052 = 1.1975040654E-02 + progress = 0.010969 +RE_053 = 1.1740519753E-02 + progress = 0.019584 +RE_054 = 1.0863332146E-02 + progress = 0.074715 +RE_055 = 1.0386014164E-02 + progress = 0.043938 +RE_056 = 8.9224861890E-03 + progress = 0.140913 +RE_057 = 8.0592709889E-03 + progress = 0.096746 +RE_058 = 7.7633322720E-03 + progress = 0.036720 +RE_059 = 7.4460533331E-03 + progress = 0.040869 +RE_060 = 6.4971975590E-03 + progress = 0.127431 +RE_061 = 5.9122957366E-03 + progress = 0.090024 +RE_062 = 4.8944197360E-03 + progress = 0.172163 +RE_063 = 4.9195303220E-03 - progress =-0.005130 +RE_064 = 4.9640876828E-03 - progress =-0.009057 +RE_065 = 4.8427190746E-03 + progress = 0.024449 +RE_066 = 4.8312441269E-03 + progress = 0.002370 +RE_067 = 4.7364493674E-03 + progress = 0.019621 +RE_068 = 4.5495793222E-03 + progress = 0.039454 +RE_069 = 4.2085086981E-03 + progress = 0.074968 +RE_070 = 3.4045252313E-03 + progress = 0.191038 +RE_071 = 2.3382818842E-03 + progress = 0.313184 +RE_072 = 1.7741482213E-03 + progress = 0.241260 +RE_073 = 1.5837793860E-03 + progress = 0.107302 +RE_074 = 1.3842440983E-03 + progress = 0.125987 +RE_075 = 1.4112671107E-03 - progress =-0.019522 +RE_076 = 1.1332993211E-03 + progress = 0.196963 +RE_077 = 1.0487462583E-03 + progress = 0.074608 +RE_078 = 1.0244971414E-03 + progress = 0.023122 +RE_079 = 1.0193260754E-03 + progress = 0.005047 +RE_080 = 1.0188107978E-03 + progress = 0.000506 +RE_081 = 9.7183282138E-04 + progress = 0.046111 +RE_082 = 9.5995496547E-04 + progress = 0.012222 +RE_083 = 9.1592433813E-04 + progress = 0.045867 +RE_084 = 6.2315699403E-04 + progress = 0.319641 +RE_085 = 5.6146203833E-04 + progress = 0.099004 +RE_086 = 4.8068831703E-04 + progress = 0.143863 +RE_087 = 4.6330548923E-04 + progress = 0.036162 +RE_088 = 3.8175456282E-04 + progress = 0.176020 +RE_089 = 3.2368589266E-04 + progress = 0.152110 +RE_090 = 3.0254013629E-04 + progress = 0.065328 +RE_091 = 2.9402891019E-04 + progress = 0.028133 +RE_092 = 2.6327266319E-04 + progress = 0.104603 +RE_093 = 2.0110960322E-04 + progress = 0.236117 +RE_094 = 1.6564977318E-04 + progress = 0.176321 +RE_095 = 1.5075688599E-04 + progress = 0.089906 +RE_096 = 1.3058454396E-04 + progress = 0.133807 +RE_097 = 1.3106535767E-04 - progress =-0.003682 +RE_098 = 9.6235135834E-05 + progress = 0.265747 +RE_099 = 8.8692522822E-05 + progress = 0.078377 +RE_100 = 7.3697080203E-05 + progress = 0.169072 +RE_101 = 7.4570402393E-05 - progress =-0.011850 +RE_102 = 7.6133512922E-05 - progress =-0.020962 +RE_103 = 6.7939270432E-05 + progress = 0.107630 +RE_104 = 6.3118424339E-05 + progress = 0.070958 +RE_105 = 5.9353903263E-05 + progress = 0.059642 +RE_106 = 5.7450626149E-05 + progress = 0.032067 +RE_107 = 5.0863979301E-05 + progress = 0.114649 +RE_108 = 4.9287441356E-05 + progress = 0.030995 +RE_109 = 4.3352247731E-05 + progress = 0.120420 +RE_110 = 4.0279308449E-05 + progress = 0.070883 +RE_111 = 3.2467575458E-05 + progress = 0.193939 +RE_112 = 3.0554786934E-05 + progress = 0.058914 +RE_113 = 2.3216549856E-05 + progress = 0.240167 +RE_114 = 2.1066594049E-05 + progress = 0.092604 +RE_115 = 2.0171183466E-05 + progress = 0.042504 +RE_116 = 1.8587586483E-05 + progress = 0.078508 +RE_117 = 1.7626596428E-05 + progress = 0.051701 +RE_118 = 1.7323273995E-05 + progress = 0.017208 +RE_119 = 1.7457999107E-05 - progress =-0.007777 +RE_120 = 1.7106101460E-05 + progress = 0.020157 +RE_121 = 1.6956242002E-05 + progress = 0.008761 +RE_122 = 1.6147625925E-05 + progress = 0.047688 +RE_123 = 1.6086134473E-05 + progress = 0.003808 +RE_124 = 1.5115955069E-05 + progress = 0.060312 +RE_125 = 1.4689763365E-05 + progress = 0.028195 +RE_126 = 1.4188107601E-05 + progress = 0.034150 +RE_127 = 1.2817107383E-05 + progress = 0.096630 +RE_128 = 1.2219820561E-05 + progress = 0.046601 +RE_129 = 5.1087743001E-06 + progress = 0.581927 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 129 +Total number of matrix-vector products: 129 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5083 +--Everything below is processor times-- +Total time: 0.5034 + Initialization time: 0.1265 + init interaction: 0.0000 + init Dmatrix: 0.0055 + FFT setup: 0.1201 + make particle: 0.0002 + Internal fields: 0.3760 + one solution: 0.3760 + matvec products: 0.3562 + incident beam: 0.0017 + init solver: 0.0036 + one iteration: 0.0035 + matvec products: 0.0034 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/75.0_9.375/CrossSec-Y b/examples/EELS-sphere/scan/75.0_9.375/CrossSec-Y new file mode 100644 index 00000000..03589a86 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_9.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.858199921e-23 +Qext = 1.041405397e-27 +Cabs = 1.763519188e-23 +Qabs = 9.883427394e-28 +Cenh = 1.8581999208E-23 +Crad = 9.4680732374E-25 + +EELS and Cathodoluminescence + +Peels = 3.7168474936E-02 +Pcl = 1.8938427393E-03 diff --git a/examples/EELS-sphere/scan/75.0_9.375/log b/examples/EELS-sphere/scan/75.0_9.375/log new file mode 100644 index 00000000..f10fc281 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_9.375/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/75.0_9.375 -beam electron 100 75.0 9.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (75,9.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0229586919E+00 - progress =-0.022959 +RE_002 = 1.0365575904E+00 - progress =-0.013294 +RE_003 = 1.0457406413E+00 - progress =-0.008859 +RE_004 = 1.0379794278E+00 -+ progress = 0.007422 +RE_005 = 1.0891254877E+00 - progress =-0.049275 +RE_006 = 9.8065669573E-01 + progress = 0.099593 +RE_007 = 9.6421657273E-01 + progress = 0.016764 +RE_008 = 8.8818113396E-01 + progress = 0.078857 +RE_009 = 8.8114570832E-01 + progress = 0.007921 +RE_010 = 7.3772126298E-01 + progress = 0.162770 +RE_011 = 7.1275471015E-01 + progress = 0.033843 +RE_012 = 7.0985813207E-01 + progress = 0.004064 +RE_013 = 7.0497230945E-01 + progress = 0.006883 +RE_014 = 6.8938389788E-01 + progress = 0.022112 +RE_015 = 6.2212718707E-01 + progress = 0.097561 +RE_016 = 6.1106778056E-01 + progress = 0.017777 +RE_017 = 6.0590831605E-01 + progress = 0.008443 +RE_018 = 5.9137938447E-01 + progress = 0.023979 +RE_019 = 5.2285032653E-01 + progress = 0.115880 +RE_020 = 4.8488382663E-01 + progress = 0.072614 +RE_021 = 3.3782519936E-01 + progress = 0.303286 +RE_022 = 2.9726687100E-01 + progress = 0.120057 +RE_023 = 2.6263027202E-01 + progress = 0.116517 +RE_024 = 2.2693424801E-01 + progress = 0.135917 +RE_025 = 2.3559885843E-01 - progress =-0.038181 +RE_026 = 2.0546502279E-01 + progress = 0.127903 +RE_027 = 1.9713462266E-01 + progress = 0.040544 +RE_028 = 1.3296779155E-01 + progress = 0.325498 +RE_029 = 1.2201379458E-01 + progress = 0.082381 +RE_030 = 1.0595416823E-01 + progress = 0.131621 +RE_031 = 9.5242092078E-02 + progress = 0.101101 +RE_032 = 9.2907136021E-02 + progress = 0.024516 +RE_033 = 8.6876009986E-02 + progress = 0.064916 +RE_034 = 8.7370853641E-02 - progress =-0.005696 +RE_035 = 8.2082841095E-02 + progress = 0.060524 +RE_036 = 8.2800883022E-02 - progress =-0.008748 +RE_037 = 6.8880115844E-02 + progress = 0.168123 +RE_038 = 6.0565781917E-02 + progress = 0.120707 +RE_039 = 5.3917396716E-02 + progress = 0.109771 +RE_040 = 4.6877569905E-02 + progress = 0.130567 +RE_041 = 4.3388328084E-02 + progress = 0.074433 +RE_042 = 3.8071736306E-02 + progress = 0.122535 +RE_043 = 3.7522774497E-02 + progress = 0.014419 +RE_044 = 2.7642225684E-02 + progress = 0.263321 +RE_045 = 2.4548828027E-02 + progress = 0.111908 +RE_046 = 2.1947764991E-02 + progress = 0.105955 +RE_047 = 1.9838970539E-02 + progress = 0.096082 +RE_048 = 2.0115788253E-02 - progress =-0.013953 +RE_049 = 1.9691582138E-02 + progress = 0.021088 +RE_050 = 1.8136385446E-02 + progress = 0.078978 +RE_051 = 1.7561803801E-02 + progress = 0.031681 +RE_052 = 1.4553012852E-02 + progress = 0.171326 +RE_053 = 1.1298167826E-02 + progress = 0.223654 +RE_054 = 1.0956667080E-02 + progress = 0.030226 +RE_055 = 1.0964337749E-02 - progress =-0.000700 +RE_056 = 1.0844031745E-02 + progress = 0.010972 +RE_057 = 9.3013666899E-03 + progress = 0.142259 +RE_058 = 8.9877177813E-03 + progress = 0.033721 +RE_059 = 7.3773803413E-03 + progress = 0.179171 +RE_060 = 6.4208477652E-03 + progress = 0.129657 +RE_061 = 5.1809717551E-03 + progress = 0.193102 +RE_062 = 4.9225176108E-03 + progress = 0.049885 +RE_063 = 3.8301741205E-03 + progress = 0.221907 +RE_064 = 3.2314634955E-03 + progress = 0.156314 +RE_065 = 3.0623784701E-03 + progress = 0.052325 +RE_066 = 2.5647880002E-03 + progress = 0.162485 +RE_067 = 2.5467826334E-03 + progress = 0.007020 +RE_068 = 2.2451289658E-03 + progress = 0.118445 +RE_069 = 2.1035795942E-03 + progress = 0.063047 +RE_070 = 1.8507297175E-03 + progress = 0.120200 +RE_071 = 1.7920294940E-03 + progress = 0.031717 +RE_072 = 1.7211302436E-03 + progress = 0.039564 +RE_073 = 1.4191910952E-03 + progress = 0.175431 +RE_074 = 1.4352424785E-03 - progress =-0.011310 +RE_075 = 1.2073276801E-03 + progress = 0.158799 +RE_076 = 1.0205743799E-03 + progress = 0.154683 +RE_077 = 9.3380128749E-04 + progress = 0.085024 +RE_078 = 8.1057370093E-04 + progress = 0.131963 +RE_079 = 8.1650539190E-04 - progress =-0.007318 +RE_080 = 7.8193843537E-04 + progress = 0.042335 +RE_081 = 6.6075519938E-04 + progress = 0.154978 +RE_082 = 5.8935538296E-04 + progress = 0.108058 +RE_083 = 5.8069400013E-04 + progress = 0.014696 +RE_084 = 5.5561563486E-04 + progress = 0.043187 +RE_085 = 5.5193227514E-04 + progress = 0.006629 +RE_086 = 4.4758562892E-04 + progress = 0.189057 +RE_087 = 4.2261559490E-04 + progress = 0.055788 +RE_088 = 3.9320349035E-04 + progress = 0.069595 +RE_089 = 3.8702706198E-04 + progress = 0.015708 +RE_090 = 3.4971448240E-04 + progress = 0.096408 +RE_091 = 3.0248856614E-04 + progress = 0.135041 +RE_092 = 2.9660243152E-04 + progress = 0.019459 +RE_093 = 2.5930360604E-04 + progress = 0.125754 +RE_094 = 2.6065120125E-04 - progress =-0.005197 +RE_095 = 2.1865786989E-04 + progress = 0.161109 +RE_096 = 2.1096987386E-04 + progress = 0.035160 +RE_097 = 1.9711532629E-04 + progress = 0.065671 +RE_098 = 1.7521470423E-04 + progress = 0.111106 +RE_099 = 1.6714125170E-04 + progress = 0.046077 +RE_100 = 1.3458149829E-04 + progress = 0.194804 +RE_101 = 1.2951859330E-04 + progress = 0.037620 +RE_102 = 1.2452854653E-04 + progress = 0.038528 +RE_103 = 1.0439069819E-04 + progress = 0.161713 +RE_104 = 9.0827255913E-05 + progress = 0.129930 +RE_105 = 7.8688313151E-05 + progress = 0.133649 +RE_106 = 6.9301704641E-05 + progress = 0.119288 +RE_107 = 6.1447808470E-05 + progress = 0.113329 +RE_108 = 4.8303157147E-05 + progress = 0.213916 +RE_109 = 4.0509613336E-05 + progress = 0.161346 +RE_110 = 3.5219144785E-05 + progress = 0.130598 +RE_111 = 3.0256607149E-05 + progress = 0.140905 +RE_112 = 2.7262731974E-05 + progress = 0.098949 +RE_113 = 2.3635379709E-05 + progress = 0.133052 +RE_114 = 2.1801634235E-05 + progress = 0.077585 +RE_115 = 2.0098153838E-05 + progress = 0.078135 +RE_116 = 1.8625396420E-05 + progress = 0.073278 +RE_117 = 1.7291073503E-05 + progress = 0.071640 +RE_118 = 1.5571717846E-05 + progress = 0.099436 +RE_119 = 1.3187474179E-05 + progress = 0.153114 +RE_120 = 1.1738061970E-05 + progress = 0.109908 +RE_121 = 1.0857822732E-05 + progress = 0.074990 +RE_122 = 1.0287336488E-05 + progress = 0.052541 +RE_123 = 9.5194472416E-06 + progress = 0.074644 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5035 +--Everything below is processor times-- +Total time: 0.4958 + Initialization time: 0.1166 + init interaction: 0.0000 + init Dmatrix: 0.0041 + FFT setup: 0.1117 + make particle: 0.0002 + Internal fields: 0.3786 + one solution: 0.3786 + matvec products: 0.3592 + incident beam: 0.0016 + init solver: 0.0036 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/75.0_93.75/CrossSec-Y b/examples/EELS-sphere/scan/75.0_93.75/CrossSec-Y new file mode 100644 index 00000000..31d32b23 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_93.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.516554203e-25 +Qext = 1.410371995e-29 +Cabs = 2.23742241e-25 +Qabs = 1.253935998e-29 +Cenh = 2.5165542034E-25 +Crad = 2.7913179359E-26 + +EELS and Cathodoluminescence + +Peels = 5.0337146604E-04 +Pcl = 5.5833083177E-05 diff --git a/examples/EELS-sphere/scan/75.0_93.75/log b/examples/EELS-sphere/scan/75.0_93.75/log new file mode 100644 index 00000000..356a15f1 --- /dev/null +++ b/examples/EELS-sphere/scan/75.0_93.75/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/75.0_93.75 -beam electron 100 75.0 93.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (75,93.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8801876735E-01 + progress = 0.211981 +RE_002 = 7.3989800682E-01 + progress = 0.061066 +RE_003 = 7.3354558089E-01 + progress = 0.008586 +RE_004 = 6.8907008908E-01 + progress = 0.060631 +RE_005 = 6.9603847710E-01 - progress =-0.010113 +RE_006 = 6.5166098986E-01 + progress = 0.063757 +RE_007 = 6.2925002296E-01 + progress = 0.034391 +RE_008 = 6.4697573585E-01 - progress =-0.028170 +RE_009 = 6.5793810034E-01 - progress =-0.016944 +RE_010 = 6.7711064209E-01 - progress =-0.029140 +RE_011 = 6.7048056881E-01 -+ progress = 0.009792 +RE_012 = 6.8187649024E-01 - progress =-0.016997 +RE_013 = 6.7370527965E-01 -+ progress = 0.011983 +RE_014 = 6.7021575599E-01 -+ progress = 0.005180 +RE_015 = 6.3500082282E-01 -+ progress = 0.052543 +RE_016 = 5.5375832271E-01 + progress = 0.127941 +RE_017 = 3.7815158836E-01 + progress = 0.317118 +RE_018 = 3.6920678560E-01 + progress = 0.023654 +RE_019 = 3.1737921896E-01 + progress = 0.140375 +RE_020 = 3.0957678297E-01 + progress = 0.024584 +RE_021 = 2.4887558097E-01 + progress = 0.196078 +RE_022 = 2.2505278661E-01 + progress = 0.095722 +RE_023 = 1.3511852469E-01 + progress = 0.399614 +RE_024 = 1.2984744686E-01 + progress = 0.039011 +RE_025 = 1.3005672327E-01 - progress =-0.001612 +RE_026 = 1.1797416013E-01 + progress = 0.092902 +RE_027 = 1.0334647969E-01 + progress = 0.123991 +RE_028 = 7.4408383401E-02 + progress = 0.280010 +RE_029 = 7.0341644553E-02 + progress = 0.054654 +RE_030 = 7.3100593250E-02 - progress =-0.039222 +RE_031 = 7.6481985500E-02 - progress =-0.046257 +RE_032 = 7.6968511510E-02 - progress =-0.006361 +RE_033 = 7.1952913577E-02 -+ progress = 0.065164 +RE_034 = 6.8329285109E-02 + progress = 0.050361 +RE_035 = 6.9988149880E-02 - progress =-0.024278 +RE_036 = 4.8107765135E-02 + progress = 0.312630 +RE_037 = 4.5951822854E-02 + progress = 0.044815 +RE_038 = 4.6612104554E-02 - progress =-0.014369 +RE_039 = 4.1534775188E-02 + progress = 0.108927 +RE_040 = 3.6822554277E-02 + progress = 0.113452 +RE_041 = 3.2646900544E-02 + progress = 0.113399 +RE_042 = 2.9805717570E-02 + progress = 0.087028 +RE_043 = 2.9357972174E-02 + progress = 0.015022 +RE_044 = 2.1056993769E-02 + progress = 0.282750 +RE_045 = 2.1612211352E-02 - progress =-0.026367 +RE_046 = 1.9066567652E-02 + progress = 0.117787 +RE_047 = 1.9347386166E-02 - progress =-0.014728 +RE_048 = 1.6338926485E-02 + progress = 0.155497 +RE_049 = 1.5401321735E-02 + progress = 0.057385 +RE_050 = 1.5110661506E-02 + progress = 0.018872 +RE_051 = 1.4423574592E-02 + progress = 0.045470 +RE_052 = 1.3938280811E-02 + progress = 0.033646 +RE_053 = 1.4003415497E-02 - progress =-0.004673 +RE_054 = 1.0757359269E-02 + progress = 0.231805 +RE_055 = 9.8746608347E-03 + progress = 0.082055 +RE_056 = 8.2854530988E-03 + progress = 0.160938 +RE_057 = 8.3309568933E-03 - progress =-0.005492 +RE_058 = 7.1031157942E-03 + progress = 0.147383 +RE_059 = 6.9619750839E-03 + progress = 0.019870 +RE_060 = 5.0700778244E-03 + progress = 0.271747 +RE_061 = 4.3791601867E-03 + progress = 0.136274 +RE_062 = 3.5451710582E-03 + progress = 0.190445 +RE_063 = 3.5923649049E-03 - progress =-0.013312 +RE_064 = 3.6972810353E-03 - progress =-0.029205 +RE_065 = 3.7427711409E-03 - progress =-0.012304 +RE_066 = 3.7014777677E-03 -+ progress = 0.011033 +RE_067 = 3.5842839134E-03 -+ progress = 0.031661 +RE_068 = 3.3976661038E-03 + progress = 0.052066 +RE_069 = 2.4875561019E-03 + progress = 0.267863 +RE_070 = 2.3461257791E-03 + progress = 0.056855 +RE_071 = 1.4181757918E-03 + progress = 0.395524 +RE_072 = 1.2925610979E-03 + progress = 0.088575 +RE_073 = 1.1385370401E-03 + progress = 0.119162 +RE_074 = 9.7452683519E-04 + progress = 0.144053 +RE_075 = 9.0450785605E-04 + progress = 0.071849 +RE_076 = 7.6302918209E-04 + progress = 0.156415 +RE_077 = 7.7319247228E-04 - progress =-0.013320 +RE_078 = 7.7774478574E-04 - progress =-0.005888 +RE_079 = 7.5193296738E-04 + progress = 0.033188 +RE_080 = 7.4711802608E-04 + progress = 0.006403 +RE_081 = 7.1439434763E-04 + progress = 0.043800 +RE_082 = 7.1384824286E-04 + progress = 0.000764 +RE_083 = 7.0465024674E-04 + progress = 0.012885 +RE_084 = 6.7709867788E-04 + progress = 0.039100 +RE_085 = 6.5463686555E-04 + progress = 0.033174 +RE_086 = 4.7890616238E-04 + progress = 0.268440 +RE_087 = 2.9594641666E-04 + progress = 0.382037 +RE_088 = 2.4201406549E-04 + progress = 0.182237 +RE_089 = 2.1714666015E-04 + progress = 0.102752 +RE_090 = 2.0022415365E-04 + progress = 0.077931 +RE_091 = 1.9793559644E-04 + progress = 0.011430 +RE_092 = 1.6380361076E-04 + progress = 0.172440 +RE_093 = 1.3840325129E-04 + progress = 0.155066 +RE_094 = 1.2055845867E-04 + progress = 0.128933 +RE_095 = 1.1333238428E-04 + progress = 0.059938 +RE_096 = 1.0594845118E-04 + progress = 0.065153 +RE_097 = 9.1104065166E-05 + progress = 0.140110 +RE_098 = 8.7219157395E-05 + progress = 0.042643 +RE_099 = 7.4213561999E-05 + progress = 0.149114 +RE_100 = 6.5510650781E-05 + progress = 0.117268 +RE_101 = 6.3014933150E-05 + progress = 0.038096 +RE_102 = 5.5171910575E-05 + progress = 0.124463 +RE_103 = 5.1721138099E-05 + progress = 0.062546 +RE_104 = 4.9066921649E-05 + progress = 0.051318 +RE_105 = 4.7076970858E-05 + progress = 0.040556 +RE_106 = 4.6288120014E-05 + progress = 0.016757 +RE_107 = 4.2545007826E-05 + progress = 0.080866 +RE_108 = 4.2517523031E-05 + progress = 0.000646 +RE_109 = 3.6884448635E-05 + progress = 0.132488 +RE_110 = 3.5168214797E-05 + progress = 0.046530 +RE_111 = 2.7586843769E-05 + progress = 0.215575 +RE_112 = 2.2750449487E-05 + progress = 0.175315 +RE_113 = 1.9295929655E-05 + progress = 0.151844 +RE_114 = 1.7327457861E-05 + progress = 0.102015 +RE_115 = 1.6222930076E-05 + progress = 0.063744 +RE_116 = 1.4849649293E-05 + progress = 0.084651 +RE_117 = 1.4592754255E-05 + progress = 0.017300 +RE_118 = 1.4114126174E-05 + progress = 0.032799 +RE_119 = 1.3903299559E-05 + progress = 0.014937 +RE_120 = 1.3304367492E-05 + progress = 0.043078 +RE_121 = 1.3212686748E-05 + progress = 0.006891 +RE_122 = 1.2914824669E-05 + progress = 0.022544 +RE_123 = 1.1591098897E-05 + progress = 0.102497 +RE_124 = 1.0106783608E-05 + progress = 0.128056 +RE_125 = 9.0625230634E-06 + progress = 0.103323 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4797 +--Everything below is processor times-- +Total time: 0.4763 + Initialization time: 0.1093 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.1016 + make particle: 0.0002 + Internal fields: 0.3661 + one solution: 0.3661 + matvec products: 0.3470 + incident beam: 0.0017 + init solver: 0.0037 + one iteration: 0.0034 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/84.375_0.0/CrossSec-Y b/examples/EELS-sphere/scan/84.375_0.0/CrossSec-Y new file mode 100644 index 00000000..563512fb --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_0.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.679572121e-24 +Qext = 3.743484421e-28 +Cabs = 6.183329606e-24 +Qabs = 3.465371378e-28 +Cenh = 6.6795721212E-24 +Crad = 4.9624251555E-25 + +EELS and Cathodoluminescence + +Peels = 1.3360753393E-02 +Pcl = 9.9260457901E-04 diff --git a/examples/EELS-sphere/scan/84.375_0.0/log b/examples/EELS-sphere/scan/84.375_0.0/log new file mode 100644 index 00000000..4c2164b8 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_0.0/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/84.375_0.0 -beam electron 100 84.375 0.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (84.375,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0088656900E+00 - progress =-0.008866 +RE_002 = 1.0133002096E+00 - progress =-0.004396 +RE_003 = 1.0630483600E+00 - progress =-0.049095 +RE_004 = 1.1198409952E+00 - progress =-0.053424 +RE_005 = 1.0392634732E+00 -+ progress = 0.071954 +RE_006 = 9.8797918989E-01 + progress = 0.049347 +RE_007 = 8.6991838074E-01 + progress = 0.119497 +RE_008 = 8.5420941795E-01 + progress = 0.018058 +RE_009 = 8.0409867144E-01 + progress = 0.058663 +RE_010 = 7.3622550227E-01 + progress = 0.084409 +RE_011 = 7.2009076645E-01 + progress = 0.021915 +RE_012 = 6.4915381437E-01 + progress = 0.098511 +RE_013 = 6.4079151826E-01 + progress = 0.012882 +RE_014 = 6.1283855197E-01 + progress = 0.043623 +RE_015 = 6.1338322372E-01 - progress =-0.000889 +RE_016 = 5.6565627798E-01 + progress = 0.077809 +RE_017 = 5.3626163577E-01 + progress = 0.051966 +RE_018 = 4.4021648327E-01 + progress = 0.179101 +RE_019 = 3.6729328698E-01 + progress = 0.165653 +RE_020 = 3.3364640667E-01 + progress = 0.091608 +RE_021 = 2.6516647372E-01 + progress = 0.205247 +RE_022 = 2.5936145591E-01 + progress = 0.021892 +RE_023 = 2.3721300756E-01 + progress = 0.085396 +RE_024 = 2.3645052445E-01 + progress = 0.003214 +RE_025 = 1.7908641979E-01 + progress = 0.242605 +RE_026 = 1.7476250105E-01 + progress = 0.024144 +RE_027 = 1.3731579284E-01 + progress = 0.214272 +RE_028 = 1.1446321387E-01 + progress = 0.166424 +RE_029 = 1.0821998572E-01 + progress = 0.054544 +RE_030 = 1.0548549093E-01 + progress = 0.025268 +RE_031 = 9.7479735339E-02 + progress = 0.075894 +RE_032 = 9.4433366731E-02 + progress = 0.031251 +RE_033 = 7.3929198021E-02 + progress = 0.217128 +RE_034 = 7.0522742479E-02 + progress = 0.046077 +RE_035 = 6.8590394308E-02 + progress = 0.027400 +RE_036 = 6.3908789896E-02 + progress = 0.068255 +RE_037 = 4.4682384906E-02 + progress = 0.300841 +RE_038 = 4.4273759307E-02 + progress = 0.009145 +RE_039 = 4.0695467490E-02 + progress = 0.080822 +RE_040 = 3.8978237583E-02 + progress = 0.042197 +RE_041 = 3.8470679534E-02 + progress = 0.013022 +RE_042 = 3.7965754528E-02 + progress = 0.013125 +RE_043 = 3.6951522843E-02 + progress = 0.026714 +RE_044 = 3.3957664045E-02 + progress = 0.081021 +RE_045 = 3.2514711059E-02 + progress = 0.042493 +RE_046 = 2.8315985215E-02 + progress = 0.129133 +RE_047 = 2.7746206084E-02 + progress = 0.020122 +RE_048 = 2.6086203457E-02 + progress = 0.059828 +RE_049 = 2.5484408538E-02 + progress = 0.023069 +RE_050 = 1.9534066484E-02 + progress = 0.233490 +RE_051 = 1.4443049897E-02 + progress = 0.260622 +RE_052 = 1.3506154360E-02 + progress = 0.064868 +RE_053 = 1.2736918585E-02 + progress = 0.056954 +RE_054 = 1.0652783552E-02 + progress = 0.163629 +RE_055 = 9.6412296413E-03 + progress = 0.094957 +RE_056 = 7.7307768723E-03 + progress = 0.198154 +RE_057 = 6.1321808574E-03 + progress = 0.206783 +RE_058 = 5.5087223117E-03 + progress = 0.101670 +RE_059 = 4.9146705731E-03 + progress = 0.107838 +RE_060 = 4.2592630734E-03 + progress = 0.133357 +RE_061 = 3.2651131801E-03 + progress = 0.233409 +RE_062 = 3.2090510551E-03 + progress = 0.017170 +RE_063 = 2.6810831927E-03 + progress = 0.164525 +RE_064 = 2.6203900626E-03 + progress = 0.022638 +RE_065 = 2.2526655384E-03 + progress = 0.140332 +RE_066 = 2.1045785094E-03 + progress = 0.065739 +RE_067 = 1.9545356807E-03 + progress = 0.071294 +RE_068 = 1.8804408119E-03 + progress = 0.037909 +RE_069 = 1.8392430843E-03 + progress = 0.021909 +RE_070 = 1.7618564641E-03 + progress = 0.042075 +RE_071 = 1.5992635073E-03 + progress = 0.092285 +RE_072 = 1.4728905949E-03 + progress = 0.079019 +RE_073 = 1.1128462536E-03 + progress = 0.244447 +RE_074 = 1.1011249011E-03 + progress = 0.010533 +RE_075 = 9.0857737209E-04 + progress = 0.174864 +RE_076 = 8.4751853105E-04 + progress = 0.067203 +RE_077 = 8.0759217220E-04 + progress = 0.047110 +RE_078 = 7.1781272154E-04 + progress = 0.111169 +RE_079 = 6.3339254381E-04 + progress = 0.117608 +RE_080 = 5.1194416187E-04 + progress = 0.191743 +RE_081 = 4.7978932557E-04 + progress = 0.062809 +RE_082 = 4.8377869201E-04 - progress =-0.008315 +RE_083 = 4.9857191298E-04 - progress =-0.030578 +RE_084 = 4.8101723030E-04 -+ progress = 0.035210 +RE_085 = 4.1693101503E-04 + progress = 0.133231 +RE_086 = 3.9054658791E-04 + progress = 0.063282 +RE_087 = 3.5836881735E-04 + progress = 0.082392 +RE_088 = 3.4777115624E-04 + progress = 0.029572 +RE_089 = 3.5831986286E-04 - progress =-0.030332 +RE_090 = 3.5834609741E-04 - progress =-0.000073 +RE_091 = 3.7676456475E-04 - progress =-0.051399 +RE_092 = 4.0591710495E-04 - progress =-0.077376 +RE_093 = 3.8693691735E-04 -+ progress = 0.046759 +RE_094 = 4.0935243866E-04 - progress =-0.057931 +RE_095 = 3.8950132908E-04 -+ progress = 0.048494 +RE_096 = 3.9788665011E-04 - progress =-0.021528 +RE_097 = 3.8283281260E-04 -+ progress = 0.037834 +RE_098 = 3.8579666007E-04 - progress =-0.007742 +RE_099 = 2.7541866744E-04 + progress = 0.286104 +RE_100 = 2.6318045469E-04 + progress = 0.044435 +RE_101 = 2.2897792365E-04 + progress = 0.129958 +RE_102 = 2.1349433557E-04 + progress = 0.067620 +RE_103 = 2.0935375327E-04 + progress = 0.019394 +RE_104 = 1.6852336508E-04 + progress = 0.195031 +RE_105 = 1.6043501524E-04 + progress = 0.047995 +RE_106 = 1.0432729407E-04 + progress = 0.349722 +RE_107 = 8.3081799010E-05 + progress = 0.203643 +RE_108 = 4.4359846326E-05 + progress = 0.466070 +RE_109 = 3.0077127580E-05 + progress = 0.321974 +RE_110 = 2.7978729332E-05 + progress = 0.069767 +RE_111 = 2.2885478306E-05 + progress = 0.182040 +RE_112 = 2.0713061742E-05 + progress = 0.094926 +RE_113 = 1.7848356443E-05 + progress = 0.138304 +RE_114 = 1.7127724029E-05 + progress = 0.040375 +RE_115 = 1.4448435130E-05 + progress = 0.156430 +RE_116 = 1.2935522054E-05 + progress = 0.104711 +RE_117 = 1.1851761402E-05 + progress = 0.083782 +RE_118 = 1.1613285793E-05 + progress = 0.020122 +RE_119 = 1.1452955504E-05 + progress = 0.013806 +RE_120 = 1.1347590894E-05 + progress = 0.009200 +RE_121 = 1.0428675777E-05 + progress = 0.080979 +RE_122 = 1.0345333237E-05 + progress = 0.007992 +RE_123 = 9.0299589964E-06 + progress = 0.127147 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4695 +--Everything below is processor times-- +Total time: 0.4661 + Initialization time: 0.1072 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.0999 + make particle: 0.0002 + Internal fields: 0.3580 + one solution: 0.3580 + matvec products: 0.3400 + incident beam: 0.0017 + init solver: 0.0035 + one iteration: 0.0032 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/84.375_103.125/CrossSec-Y b/examples/EELS-sphere/scan/84.375_103.125/CrossSec-Y new file mode 100644 index 00000000..a881ab53 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_103.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.011366417e-25 +Qext = 5.668079266e-30 +Cabs = 8.926225311e-26 +Qabs = 5.002593697e-30 +Cenh = 1.0113664166E-25 +Crad = 1.1874388554E-26 + +EELS and Cathodoluminescence + +Peels = 2.0229764776E-04 +Pcl = 2.3751637721E-05 diff --git a/examples/EELS-sphere/scan/84.375_103.125/log b/examples/EELS-sphere/scan/84.375_103.125/log new file mode 100644 index 00000000..02d25b85 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_103.125/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/84.375_103.125 -beam electron 100 84.375 103.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (84.375,103.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9385624680E-01 + progress = 0.206144 +RE_002 = 7.5937944368E-01 + progress = 0.043430 +RE_003 = 7.0795647908E-01 + progress = 0.067717 +RE_004 = 6.8020963433E-01 + progress = 0.039193 +RE_005 = 6.9734643686E-01 - progress =-0.025193 +RE_006 = 6.5057694642E-01 + progress = 0.067068 +RE_007 = 6.3233328025E-01 + progress = 0.028042 +RE_008 = 6.1026513099E-01 + progress = 0.034900 +RE_009 = 5.9760566294E-01 + progress = 0.020744 +RE_010 = 5.9857852697E-01 - progress =-0.001628 +RE_011 = 5.7715329260E-01 + progress = 0.035794 +RE_012 = 5.6969236918E-01 + progress = 0.012927 +RE_013 = 5.5374238765E-01 + progress = 0.027998 +RE_014 = 5.4007672555E-01 + progress = 0.024679 +RE_015 = 4.4627091561E-01 + progress = 0.173690 +RE_016 = 4.3237446698E-01 + progress = 0.031139 +RE_017 = 3.8358481225E-01 + progress = 0.112841 +RE_018 = 3.3811835352E-01 + progress = 0.118530 +RE_019 = 3.1270874646E-01 + progress = 0.075150 +RE_020 = 3.0598381976E-01 + progress = 0.021505 +RE_021 = 2.1476707884E-01 + progress = 0.298110 +RE_022 = 1.8757930388E-01 + progress = 0.126592 +RE_023 = 1.2936027246E-01 + progress = 0.310370 +RE_024 = 1.3163176125E-01 - progress =-0.017559 +RE_025 = 1.3078372602E-01 -+ progress = 0.006442 +RE_026 = 1.1339694376E-01 + progress = 0.132943 +RE_027 = 9.8155714447E-02 + progress = 0.134406 +RE_028 = 7.0365309932E-02 + progress = 0.283126 +RE_029 = 6.7972685189E-02 + progress = 0.034003 +RE_030 = 6.2819257990E-02 + progress = 0.075816 +RE_031 = 6.3473802605E-02 - progress =-0.010419 +RE_032 = 5.8517638542E-02 + progress = 0.078082 +RE_033 = 5.5211919334E-02 + progress = 0.056491 +RE_034 = 5.3818908790E-02 + progress = 0.025230 +RE_035 = 5.3400741276E-02 + progress = 0.007770 +RE_036 = 4.7580451538E-02 + progress = 0.108993 +RE_037 = 4.7156643681E-02 + progress = 0.008907 +RE_038 = 4.5999418006E-02 + progress = 0.024540 +RE_039 = 3.4238362378E-02 + progress = 0.255678 +RE_040 = 3.0329453235E-02 + progress = 0.114168 +RE_041 = 2.2872283271E-02 + progress = 0.245872 +RE_042 = 2.2140478860E-02 + progress = 0.031995 +RE_043 = 1.8918654218E-02 + progress = 0.145517 +RE_044 = 1.5312609187E-02 + progress = 0.190608 +RE_045 = 1.4765464072E-02 + progress = 0.035732 +RE_046 = 1.3180853003E-02 + progress = 0.107319 +RE_047 = 1.3719577663E-02 - progress =-0.040872 +RE_048 = 1.2886032676E-02 + progress = 0.060756 +RE_049 = 1.3297202895E-02 - progress =-0.031908 +RE_050 = 1.2495978354E-02 + progress = 0.060255 +RE_051 = 1.2117105620E-02 + progress = 0.030320 +RE_052 = 1.1365514200E-02 + progress = 0.062027 +RE_053 = 1.0655273795E-02 + progress = 0.062491 +RE_054 = 8.4287421376E-03 + progress = 0.208961 +RE_055 = 7.8785133211E-03 + progress = 0.065280 +RE_056 = 8.0198878329E-03 - progress =-0.017944 +RE_057 = 7.3607179274E-03 + progress = 0.082192 +RE_058 = 5.9315434517E-03 + progress = 0.194162 +RE_059 = 5.7934790846E-03 + progress = 0.023276 +RE_060 = 4.3671148069E-03 + progress = 0.246202 +RE_061 = 4.0362491233E-03 + progress = 0.075763 +RE_062 = 3.7656363707E-03 + progress = 0.067046 +RE_063 = 3.7534135750E-03 + progress = 0.003246 +RE_064 = 3.8308586514E-03 - progress =-0.020633 +RE_065 = 3.6796848559E-03 + progress = 0.039462 +RE_066 = 3.5358126878E-03 + progress = 0.039099 +RE_067 = 3.4191558244E-03 + progress = 0.032993 +RE_068 = 2.6104862613E-03 + progress = 0.236511 +RE_069 = 1.7288607489E-03 + progress = 0.337725 +RE_070 = 1.7346784907E-03 - progress =-0.003365 +RE_071 = 1.2100000309E-03 + progress = 0.302464 +RE_072 = 1.2000320886E-03 + progress = 0.008238 +RE_073 = 8.3260394060E-04 + progress = 0.306182 +RE_074 = 8.1791139603E-04 + progress = 0.017646 +RE_075 = 7.1740797411E-04 + progress = 0.122878 +RE_076 = 6.8636806240E-04 + progress = 0.043267 +RE_077 = 6.9498593179E-04 - progress =-0.012556 +RE_078 = 7.1262395135E-04 - progress =-0.025379 +RE_079 = 6.9542342283E-04 -+ progress = 0.024137 +RE_080 = 7.0114844323E-04 - progress =-0.008232 +RE_081 = 7.0819103359E-04 - progress =-0.010044 +RE_082 = 7.1092134637E-04 - progress =-0.003855 +RE_083 = 7.1535565858E-04 - progress =-0.006237 +RE_084 = 5.6371511201E-04 + progress = 0.211979 +RE_085 = 5.4933528013E-04 + progress = 0.025509 +RE_086 = 3.9178551165E-04 + progress = 0.286801 +RE_087 = 2.3266279948E-04 + progress = 0.406148 +RE_088 = 2.0696858322E-04 + progress = 0.110435 +RE_089 = 1.8110834890E-04 + progress = 0.124948 +RE_090 = 1.5444417047E-04 + progress = 0.147228 +RE_091 = 1.5217932156E-04 + progress = 0.014665 +RE_092 = 1.3518776991E-04 + progress = 0.111655 +RE_093 = 1.1860471539E-04 + progress = 0.122667 +RE_094 = 1.0891350779E-04 + progress = 0.081710 +RE_095 = 1.0231439637E-04 + progress = 0.060590 +RE_096 = 9.7933881231E-05 + progress = 0.042814 +RE_097 = 9.1141923964E-05 + progress = 0.069352 +RE_098 = 8.8985464586E-05 + progress = 0.023660 +RE_099 = 7.7549648248E-05 + progress = 0.128513 +RE_100 = 7.2247988917E-05 + progress = 0.068365 +RE_101 = 6.3912491234E-05 + progress = 0.115373 +RE_102 = 5.8000126849E-05 + progress = 0.092507 +RE_103 = 5.3242453036E-05 + progress = 0.082029 +RE_104 = 4.8380433844E-05 + progress = 0.091318 +RE_105 = 4.7030725086E-05 + progress = 0.027898 +RE_106 = 4.6037357195E-05 + progress = 0.021122 +RE_107 = 4.1508305430E-05 + progress = 0.098378 +RE_108 = 4.1806995227E-05 - progress =-0.007196 +RE_109 = 3.5964975739E-05 + progress = 0.139738 +RE_110 = 3.5650949443E-05 + progress = 0.008731 +RE_111 = 2.7420333271E-05 + progress = 0.230867 +RE_112 = 2.2136681652E-05 + progress = 0.192691 +RE_113 = 1.9289634035E-05 + progress = 0.128612 +RE_114 = 1.7365894095E-05 + progress = 0.099729 +RE_115 = 1.6267192131E-05 + progress = 0.063268 +RE_116 = 1.5533204967E-05 + progress = 0.045121 +RE_117 = 1.5008651096E-05 + progress = 0.033770 +RE_118 = 1.4655314435E-05 + progress = 0.023542 +RE_119 = 1.4394281461E-05 + progress = 0.017811 +RE_120 = 1.4219346736E-05 + progress = 0.012153 +RE_121 = 1.4260587479E-05 - progress =-0.002900 +RE_122 = 1.4022109617E-05 + progress = 0.016723 +RE_123 = 1.2487844667E-05 + progress = 0.109418 +RE_124 = 1.1347253026E-05 + progress = 0.091336 +RE_125 = 9.6700300494E-06 + progress = 0.147809 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4915 +--Everything below is processor times-- +Total time: 0.4884 + Initialization time: 0.1079 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.1002 + make particle: 0.0002 + Internal fields: 0.3797 + one solution: 0.3797 + matvec products: 0.3596 + incident beam: 0.0019 + init solver: 0.0034 + one iteration: 0.0036 + matvec products: 0.0034 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/84.375_18.75/CrossSec-Y b/examples/EELS-sphere/scan/84.375_18.75/CrossSec-Y new file mode 100644 index 00000000..0dc3fefa --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_18.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.936538351e-24 +Qext = 2.766622484e-28 +Cabs = 4.568446093e-24 +Qabs = 2.560329684e-28 +Cenh = 4.9365383510E-24 +Crad = 3.6809225814E-25 + +EELS and Cathodoluminescence + +Peels = 9.8742659449E-03 +Pcl = 7.3627319199E-04 diff --git a/examples/EELS-sphere/scan/84.375_18.75/log b/examples/EELS-sphere/scan/84.375_18.75/log new file mode 100644 index 00000000..a8ae25ad --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_18.75/log @@ -0,0 +1,190 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/84.375_18.75 -beam electron 100 84.375 18.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (84.375,18.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.2316617226E-01 + progress = 0.176834 +RE_002 = 7.7762828341E-01 + progress = 0.055320 +RE_003 = 8.3027464391E-01 - progress =-0.067701 +RE_004 = 8.3840578276E-01 - progress =-0.009793 +RE_005 = 8.7594150147E-01 - progress =-0.044770 +RE_006 = 7.2852050532E-01 + progress = 0.168300 +RE_007 = 6.5854889134E-01 + progress = 0.096046 +RE_008 = 6.7416621186E-01 - progress =-0.023715 +RE_009 = 6.6357926942E-01 -+ progress = 0.015704 +RE_010 = 5.5510129420E-01 + progress = 0.163474 +RE_011 = 4.5957434150E-01 + progress = 0.172089 +RE_012 = 4.4418631294E-01 + progress = 0.033483 +RE_013 = 4.2470852742E-01 + progress = 0.043850 +RE_014 = 4.0933953128E-01 + progress = 0.036187 +RE_015 = 3.8558353275E-01 + progress = 0.058035 +RE_016 = 3.8270267403E-01 + progress = 0.007471 +RE_017 = 3.7898844875E-01 + progress = 0.009705 +RE_018 = 3.0108494000E-01 + progress = 0.205556 +RE_019 = 2.9584853218E-01 + progress = 0.017392 +RE_020 = 2.6236506491E-01 + progress = 0.113178 +RE_021 = 2.6273252617E-01 - progress =-0.001401 +RE_022 = 2.5472501987E-01 + progress = 0.030478 +RE_023 = 2.5077459536E-01 + progress = 0.015509 +RE_024 = 2.0917410444E-01 + progress = 0.165888 +RE_025 = 1.9012673008E-01 + progress = 0.091060 +RE_026 = 1.8648268477E-01 + progress = 0.019166 +RE_027 = 1.3609970765E-01 + progress = 0.270175 +RE_028 = 1.2836896339E-01 + progress = 0.056802 +RE_029 = 1.3199159457E-01 - progress =-0.028220 +RE_030 = 1.2143815166E-01 + progress = 0.079955 +RE_031 = 1.2673321676E-01 - progress =-0.043603 +RE_032 = 1.2112882820E-01 + progress = 0.044222 +RE_033 = 1.1515169905E-01 + progress = 0.049345 +RE_034 = 1.0886774219E-01 + progress = 0.054571 +RE_035 = 7.2907101487E-02 + progress = 0.330315 +RE_036 = 6.7187264342E-02 + progress = 0.078454 +RE_037 = 6.0382064647E-02 + progress = 0.101287 +RE_038 = 5.8257883561E-02 + progress = 0.035179 +RE_039 = 5.0876219464E-02 + progress = 0.126707 +RE_040 = 4.8967607112E-02 + progress = 0.037515 +RE_041 = 4.5788191980E-02 + progress = 0.064929 +RE_042 = 3.6003278194E-02 + progress = 0.213700 +RE_043 = 3.3978289396E-02 + progress = 0.056245 +RE_044 = 2.8422099457E-02 + progress = 0.163522 +RE_045 = 2.7260361719E-02 + progress = 0.040874 +RE_046 = 2.6061754048E-02 + progress = 0.043969 +RE_047 = 2.5846616948E-02 + progress = 0.008255 +RE_048 = 2.5411704133E-02 + progress = 0.016827 +RE_049 = 2.5042590451E-02 + progress = 0.014525 +RE_050 = 2.5173172752E-02 - progress =-0.005214 +RE_051 = 2.5810268098E-02 - progress =-0.025309 +RE_052 = 2.4662179313E-02 + progress = 0.044482 +RE_053 = 1.9889287735E-02 + progress = 0.193531 +RE_054 = 1.9025699275E-02 + progress = 0.043420 +RE_055 = 1.4285992422E-02 + progress = 0.249121 +RE_056 = 1.2893291404E-02 + progress = 0.097487 +RE_057 = 1.2895939063E-02 - progress =-0.000205 +RE_058 = 1.0800955952E-02 + progress = 0.162453 +RE_059 = 9.0797604692E-03 + progress = 0.159356 +RE_060 = 9.2172237202E-03 - progress =-0.015140 +RE_061 = 7.4929986740E-03 + progress = 0.187066 +RE_062 = 6.6802488655E-03 + progress = 0.108468 +RE_063 = 5.8340819789E-03 + progress = 0.126667 +RE_064 = 4.1222061922E-03 + progress = 0.293427 +RE_065 = 3.9638178723E-03 + progress = 0.038423 +RE_066 = 3.1364722199E-03 + progress = 0.208724 +RE_067 = 2.5822284240E-03 + progress = 0.176709 +RE_068 = 1.9143609776E-03 + progress = 0.258640 +RE_069 = 1.7392759107E-03 + progress = 0.091459 +RE_070 = 1.8283012110E-03 - progress =-0.051185 +RE_071 = 1.5592910708E-03 + progress = 0.147137 +RE_072 = 1.5634002087E-03 - progress =-0.002635 +RE_073 = 1.5354757668E-03 + progress = 0.017861 +RE_074 = 1.5774722511E-03 - progress =-0.027351 +RE_075 = 1.4703101204E-03 + progress = 0.067933 +RE_076 = 1.3456086452E-03 + progress = 0.084813 +RE_077 = 1.3296241251E-03 + progress = 0.011879 +RE_078 = 1.1322831716E-03 + progress = 0.148419 +RE_079 = 1.0961524118E-03 + progress = 0.031910 +RE_080 = 8.6841347228E-04 + progress = 0.207762 +RE_081 = 7.5338418066E-04 + progress = 0.132459 +RE_082 = 6.5754603901E-04 + progress = 0.127210 +RE_083 = 6.2818775189E-04 + progress = 0.044648 +RE_084 = 6.4949128525E-04 - progress =-0.033913 +RE_085 = 6.5270830849E-04 - progress =-0.004953 +RE_086 = 6.3971388553E-04 -+ progress = 0.019908 +RE_087 = 5.7569447597E-04 + progress = 0.100075 +RE_088 = 5.7617222625E-04 - progress =-0.000830 +RE_089 = 5.3612672577E-04 + progress = 0.069503 +RE_090 = 5.2083982772E-04 + progress = 0.028514 +RE_091 = 4.7652792764E-04 + progress = 0.085078 +RE_092 = 4.4637673962E-04 + progress = 0.063273 +RE_093 = 2.8323883739E-04 + progress = 0.365471 +RE_094 = 2.7832654272E-04 + progress = 0.017343 +RE_095 = 1.7699807484E-04 + progress = 0.364063 +RE_096 = 1.4023063793E-04 + progress = 0.207728 +RE_097 = 1.3592289201E-04 + progress = 0.030719 +RE_098 = 1.2835699607E-04 + progress = 0.055663 +RE_099 = 1.2516623597E-04 + progress = 0.024858 +RE_100 = 1.1159808742E-04 + progress = 0.108401 +RE_101 = 1.1545994544E-04 - progress =-0.034605 +RE_102 = 1.1594543909E-04 - progress =-0.004205 +RE_103 = 1.1775375250E-04 - progress =-0.015596 +RE_104 = 1.0240016054E-04 + progress = 0.130387 +RE_105 = 9.2630024681E-05 + progress = 0.095411 +RE_106 = 8.4560698105E-05 + progress = 0.087114 +RE_107 = 8.1583136196E-05 + progress = 0.035212 +RE_108 = 8.3650272732E-05 - progress =-0.025338 +RE_109 = 8.1860841508E-05 -+ progress = 0.021392 +RE_110 = 8.2788501955E-05 - progress =-0.011332 +RE_111 = 7.3650758954E-05 + progress = 0.110375 +RE_112 = 7.3658999065E-05 - progress =-0.000112 +RE_113 = 7.2677561030E-05 + progress = 0.013324 +RE_114 = 6.1521028775E-05 + progress = 0.153507 +RE_115 = 6.1124821713E-05 + progress = 0.006440 +RE_116 = 5.9271570474E-05 + progress = 0.030319 +RE_117 = 5.8841738131E-05 + progress = 0.007252 +RE_118 = 5.7057617526E-05 + progress = 0.030321 +RE_119 = 4.2660115352E-05 + progress = 0.252333 +RE_120 = 3.1899209140E-05 + progress = 0.252247 +RE_121 = 2.3150393272E-05 + progress = 0.274264 +RE_122 = 2.2375923877E-05 + progress = 0.033454 +RE_123 = 1.9250066114E-05 + progress = 0.139697 +RE_124 = 1.7608966859E-05 + progress = 0.085252 +RE_125 = 1.6293213534E-05 + progress = 0.074721 +RE_126 = 1.5219142183E-05 + progress = 0.065921 +RE_127 = 7.5677037081E-06 + progress = 0.502751 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 127 +Total number of matrix-vector products: 127 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5406 +--Everything below is processor times-- +Total time: 0.5262 + Initialization time: 0.1353 + init interaction: 0.0000 + init Dmatrix: 0.0059 + FFT setup: 0.1287 + make particle: 0.0002 + Internal fields: 0.3900 + one solution: 0.3900 + matvec products: 0.3688 + incident beam: 0.0017 + init solver: 0.0037 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/84.375_28.125/CrossSec-Y b/examples/EELS-sphere/scan/84.375_28.125/CrossSec-Y new file mode 100644 index 00000000..671e4cce --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_28.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.45085398e-24 +Qext = 1.933988866e-28 +Cabs = 3.179869597e-24 +Qabs = 1.782118986e-28 +Cenh = 3.4508539797E-24 +Crad = 2.7098438279E-25 + +EELS and Cathodoluminescence + +Peels = 6.9025392917E-03 +Pcl = 5.4203404740E-04 diff --git a/examples/EELS-sphere/scan/84.375_28.125/log b/examples/EELS-sphere/scan/84.375_28.125/log new file mode 100644 index 00000000..5433265e --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_28.125/log @@ -0,0 +1,191 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/84.375_28.125 -beam electron 100 84.375 28.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (84.375,28.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0739905792E-01 + progress = 0.192601 +RE_002 = 7.7796034043E-01 + progress = 0.036461 +RE_003 = 8.4785359387E-01 - progress =-0.089842 +RE_004 = 8.4842617689E-01 - progress =-0.000675 +RE_005 = 8.8296475864E-01 - progress =-0.040709 +RE_006 = 7.7927658725E-01 -+ progress = 0.117432 +RE_007 = 7.5273078849E-01 + progress = 0.034065 +RE_008 = 7.5875658224E-01 - progress =-0.008005 +RE_009 = 7.5533354908E-01 -+ progress = 0.004511 +RE_010 = 6.5466935275E-01 + progress = 0.133271 +RE_011 = 6.3489243842E-01 + progress = 0.030209 +RE_012 = 4.1128191670E-01 + progress = 0.352202 +RE_013 = 3.7706650029E-01 + progress = 0.083192 +RE_014 = 3.0572636532E-01 + progress = 0.189198 +RE_015 = 3.0577664830E-01 - progress =-0.000164 +RE_016 = 3.0781268814E-01 - progress =-0.006659 +RE_017 = 2.7913439511E-01 + progress = 0.093168 +RE_018 = 2.7576370204E-01 + progress = 0.012076 +RE_019 = 2.7755708054E-01 - progress =-0.006503 +RE_020 = 2.3562316441E-01 + progress = 0.151082 +RE_021 = 2.1097869391E-01 + progress = 0.104593 +RE_022 = 1.9142841824E-01 + progress = 0.092665 +RE_023 = 1.6785462484E-01 + progress = 0.123147 +RE_024 = 1.6916144860E-01 - progress =-0.007785 +RE_025 = 1.6224358069E-01 + progress = 0.040895 +RE_026 = 1.4181872507E-01 + progress = 0.125890 +RE_027 = 1.4418085073E-01 - progress =-0.016656 +RE_028 = 1.3330513470E-01 + progress = 0.075431 +RE_029 = 1.2712059111E-01 + progress = 0.046394 +RE_030 = 1.2201552366E-01 + progress = 0.040159 +RE_031 = 1.1267834457E-01 + progress = 0.076525 +RE_032 = 8.8728236794E-02 + progress = 0.212553 +RE_033 = 7.6713854353E-02 + progress = 0.135407 +RE_034 = 5.8292371600E-02 + progress = 0.240132 +RE_035 = 5.6040732940E-02 + progress = 0.038627 +RE_036 = 4.9150168637E-02 + progress = 0.122956 +RE_037 = 4.6182556888E-02 + progress = 0.060378 +RE_038 = 4.2665298472E-02 + progress = 0.076160 +RE_039 = 4.1010404350E-02 + progress = 0.038788 +RE_040 = 3.8600243816E-02 + progress = 0.058769 +RE_041 = 3.7109937911E-02 + progress = 0.038609 +RE_042 = 3.7427750465E-02 - progress =-0.008564 +RE_043 = 3.5513284623E-02 + progress = 0.051151 +RE_044 = 2.9925313212E-02 + progress = 0.157349 +RE_045 = 2.7777229638E-02 + progress = 0.071781 +RE_046 = 2.5887369141E-02 + progress = 0.068036 +RE_047 = 2.2442883985E-02 + progress = 0.133057 +RE_048 = 2.0961256503E-02 + progress = 0.066018 +RE_049 = 1.9231955959E-02 + progress = 0.082500 +RE_050 = 1.9184882168E-02 + progress = 0.002448 +RE_051 = 1.7071407523E-02 + progress = 0.110164 +RE_052 = 1.7249480566E-02 - progress =-0.010431 +RE_053 = 1.2226347094E-02 + progress = 0.291205 +RE_054 = 1.1237045000E-02 + progress = 0.080916 +RE_055 = 9.9204475524E-03 + progress = 0.117166 +RE_056 = 9.0456417098E-03 + progress = 0.088182 +RE_057 = 8.5205161696E-03 + progress = 0.058053 +RE_058 = 8.4135400424E-03 + progress = 0.012555 +RE_059 = 8.0586897927E-03 + progress = 0.042176 +RE_060 = 6.4007120575E-03 + progress = 0.205738 +RE_061 = 5.7708239206E-03 + progress = 0.098409 +RE_062 = 5.2827079883E-03 + progress = 0.084583 +RE_063 = 5.0410350864E-03 + progress = 0.045748 +RE_064 = 4.7771611666E-03 + progress = 0.052345 +RE_065 = 4.6516349342E-03 + progress = 0.026276 +RE_066 = 4.1307150333E-03 + progress = 0.111986 +RE_067 = 3.0533038135E-03 + progress = 0.260829 +RE_068 = 2.5763044673E-03 + progress = 0.156224 +RE_069 = 2.1633971869E-03 + progress = 0.160271 +RE_070 = 1.9106017653E-03 + progress = 0.116851 +RE_071 = 1.7480422030E-03 + progress = 0.085083 +RE_072 = 1.7232278411E-03 + progress = 0.014196 +RE_073 = 1.4169752065E-03 + progress = 0.177720 +RE_074 = 1.4613155107E-03 - progress =-0.031292 +RE_075 = 1.4370300781E-03 -+ progress = 0.016619 +RE_076 = 1.2857890294E-03 + progress = 0.105246 +RE_077 = 1.2323969305E-03 + progress = 0.041525 +RE_078 = 1.1629796319E-03 + progress = 0.056327 +RE_079 = 1.1263574905E-03 + progress = 0.031490 +RE_080 = 1.0954316127E-03 + progress = 0.027457 +RE_081 = 1.0440888846E-03 + progress = 0.046870 +RE_082 = 9.6695233141E-04 + progress = 0.073879 +RE_083 = 8.6389925668E-04 + progress = 0.106575 +RE_084 = 7.4603812960E-04 + progress = 0.136429 +RE_085 = 6.5893598699E-04 + progress = 0.116753 +RE_086 = 4.9321092493E-04 + progress = 0.251504 +RE_087 = 4.0430643700E-04 + progress = 0.180257 +RE_088 = 3.7269619968E-04 + progress = 0.078184 +RE_089 = 3.6230393958E-04 + progress = 0.027884 +RE_090 = 3.4971716935E-04 + progress = 0.034741 +RE_091 = 2.9796001035E-04 + progress = 0.147997 +RE_092 = 2.8704123874E-04 + progress = 0.036645 +RE_093 = 2.5466290692E-04 + progress = 0.112800 +RE_094 = 2.2148191412E-04 + progress = 0.130294 +RE_095 = 2.0720937688E-04 + progress = 0.064441 +RE_096 = 1.9508630091E-04 + progress = 0.058506 +RE_097 = 1.8412178634E-04 + progress = 0.056203 +RE_098 = 1.8464582581E-04 - progress =-0.002846 +RE_099 = 1.8474730577E-04 - progress =-0.000550 +RE_100 = 1.3504087445E-04 + progress = 0.269051 +RE_101 = 9.6645516946E-05 + progress = 0.284324 +RE_102 = 8.9905079003E-05 + progress = 0.069744 +RE_103 = 7.9709111654E-05 + progress = 0.113408 +RE_104 = 7.7384334788E-05 + progress = 0.029166 +RE_105 = 7.5695879394E-05 + progress = 0.021819 +RE_106 = 7.4249507120E-05 + progress = 0.019108 +RE_107 = 6.8771485406E-05 + progress = 0.073779 +RE_108 = 6.7427387617E-05 + progress = 0.019544 +RE_109 = 6.5468810335E-05 + progress = 0.029047 +RE_110 = 5.8114072927E-05 + progress = 0.112340 +RE_111 = 5.5591369712E-05 + progress = 0.043410 +RE_112 = 4.9737663017E-05 + progress = 0.105299 +RE_113 = 4.4359718224E-05 + progress = 0.108126 +RE_114 = 3.5807812551E-05 + progress = 0.192785 +RE_115 = 3.6148653201E-05 - progress =-0.009519 +RE_116 = 3.4110151193E-05 + progress = 0.056392 +RE_117 = 2.8952229047E-05 + progress = 0.151214 +RE_118 = 2.6539076465E-05 + progress = 0.083349 +RE_119 = 1.9582234034E-05 + progress = 0.262136 +RE_120 = 1.7469280578E-05 + progress = 0.107902 +RE_121 = 1.5207119887E-05 + progress = 0.129494 +RE_122 = 1.4873926682E-05 + progress = 0.021910 +RE_123 = 1.4607770153E-05 + progress = 0.017894 +RE_124 = 1.4487715441E-05 + progress = 0.008219 +RE_125 = 1.2523806120E-05 + progress = 0.135557 +RE_126 = 1.1548952184E-05 + progress = 0.077840 +RE_127 = 1.0167091978E-05 + progress = 0.119652 +RE_128 = 9.3193658741E-06 + progress = 0.083379 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 128 +Total number of matrix-vector products: 128 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5045 +--Everything below is processor times-- +Total time: 0.4962 + Initialization time: 0.1025 + init interaction: 0.0000 + init Dmatrix: 0.0062 + FFT setup: 0.0955 + make particle: 0.0002 + Internal fields: 0.3928 + one solution: 0.3928 + matvec products: 0.3723 + incident beam: 0.0017 + init solver: 0.0037 + one iteration: 0.0035 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/84.375_37.5/CrossSec-Y b/examples/EELS-sphere/scan/84.375_37.5/CrossSec-Y new file mode 100644 index 00000000..8cb7c151 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_37.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.348778412e-24 +Qext = 1.316344106e-28 +Cabs = 2.152560394e-24 +Qabs = 1.20637612e-28 +Cenh = 2.3487784120E-24 +Crad = 1.9621801755E-25 + +EELS and Cathodoluminescence + +Peels = 4.6981226594E-03 +Pcl = 3.9248330523E-04 diff --git a/examples/EELS-sphere/scan/84.375_37.5/log b/examples/EELS-sphere/scan/84.375_37.5/log new file mode 100644 index 00000000..3d776451 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_37.5/log @@ -0,0 +1,191 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/84.375_37.5 -beam electron 100 84.375 37.5 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (84.375,37.5,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.3503805569E-01 + progress = 0.164962 +RE_002 = 8.2160101364E-01 + progress = 0.016092 +RE_003 = 7.6671387218E-01 + progress = 0.066805 +RE_004 = 7.7067272611E-01 - progress =-0.005163 +RE_005 = 7.8145757862E-01 - progress =-0.013994 +RE_006 = 6.9099703543E-01 + progress = 0.115759 +RE_007 = 7.0239071967E-01 - progress =-0.016489 +RE_008 = 6.3431130558E-01 + progress = 0.096925 +RE_009 = 6.0848903121E-01 + progress = 0.040709 +RE_010 = 5.8220747143E-01 + progress = 0.043192 +RE_011 = 5.8571728743E-01 - progress =-0.006028 +RE_012 = 5.6400146684E-01 + progress = 0.037076 +RE_013 = 4.5174406124E-01 + progress = 0.199037 +RE_014 = 3.9726662192E-01 + progress = 0.120594 +RE_015 = 3.7641340370E-01 + progress = 0.052492 +RE_016 = 3.5835616412E-01 + progress = 0.047972 +RE_017 = 3.4164410766E-01 + progress = 0.046635 +RE_018 = 3.1423413675E-01 + progress = 0.080230 +RE_019 = 3.1637481513E-01 - progress =-0.006812 +RE_020 = 3.2006748114E-01 - progress =-0.011672 +RE_021 = 3.2085023600E-01 - progress =-0.002446 +RE_022 = 2.6462644381E-01 + progress = 0.175234 +RE_023 = 2.3017417091E-01 + progress = 0.130192 +RE_024 = 2.1580981371E-01 + progress = 0.062406 +RE_025 = 2.1242591296E-01 + progress = 0.015680 +RE_026 = 1.6454653337E-01 + progress = 0.225393 +RE_027 = 1.5473175964E-01 + progress = 0.059647 +RE_028 = 9.7579956636E-02 + progress = 0.369361 +RE_029 = 9.3071415556E-02 + progress = 0.046204 +RE_030 = 7.4746490543E-02 + progress = 0.196891 +RE_031 = 6.1578653557E-02 + progress = 0.176167 +RE_032 = 5.7194021079E-02 + progress = 0.071204 +RE_033 = 5.1644782271E-02 + progress = 0.097025 +RE_034 = 4.4081849309E-02 + progress = 0.146441 +RE_035 = 3.9410939661E-02 + progress = 0.105960 +RE_036 = 3.6319327174E-02 + progress = 0.078446 +RE_037 = 3.3597185823E-02 + progress = 0.074950 +RE_038 = 3.1398973414E-02 + progress = 0.065428 +RE_039 = 2.8407525014E-02 + progress = 0.095272 +RE_040 = 2.6486689555E-02 + progress = 0.067617 +RE_041 = 2.4946776210E-02 + progress = 0.058139 +RE_042 = 2.4553615855E-02 + progress = 0.015760 +RE_043 = 2.2241330589E-02 + progress = 0.094173 +RE_044 = 2.0145106096E-02 + progress = 0.094249 +RE_045 = 1.8517300229E-02 + progress = 0.080804 +RE_046 = 1.6961470748E-02 + progress = 0.084020 +RE_047 = 1.5698348729E-02 + progress = 0.074470 +RE_048 = 1.5085138301E-02 + progress = 0.039062 +RE_049 = 1.4657965383E-02 + progress = 0.028317 +RE_050 = 1.4621238844E-02 + progress = 0.002506 +RE_051 = 1.4595094954E-02 + progress = 0.001788 +RE_052 = 1.4495160416E-02 + progress = 0.006847 +RE_053 = 1.3647846769E-02 + progress = 0.058455 +RE_054 = 1.3064973106E-02 + progress = 0.042708 +RE_055 = 1.1285738093E-02 + progress = 0.136184 +RE_056 = 1.0956324871E-02 + progress = 0.029188 +RE_057 = 9.4248624038E-03 + progress = 0.139779 +RE_058 = 7.8280266973E-03 + progress = 0.169428 +RE_059 = 6.6229524440E-03 + progress = 0.153944 +RE_060 = 6.4293421578E-03 + progress = 0.029233 +RE_061 = 5.8761262269E-03 + progress = 0.086045 +RE_062 = 5.6063278978E-03 + progress = 0.045914 +RE_063 = 5.2299287382E-03 + progress = 0.067138 +RE_064 = 5.1492283357E-03 + progress = 0.015430 +RE_065 = 4.6854889052E-03 + progress = 0.090060 +RE_066 = 4.3819111604E-03 + progress = 0.064791 +RE_067 = 4.1420774710E-03 + progress = 0.054733 +RE_068 = 4.1286972505E-03 + progress = 0.003230 +RE_069 = 3.9299061377E-03 + progress = 0.048149 +RE_070 = 3.1209941297E-03 + progress = 0.205835 +RE_071 = 2.9551790022E-03 + progress = 0.053129 +RE_072 = 2.8190932801E-03 + progress = 0.046050 +RE_073 = 2.3010948514E-03 + progress = 0.183746 +RE_074 = 2.0446219442E-03 + progress = 0.111457 +RE_075 = 1.6601813115E-03 + progress = 0.188025 +RE_076 = 1.5289522962E-03 + progress = 0.079045 +RE_077 = 1.4391101911E-03 + progress = 0.058761 +RE_078 = 1.0235196553E-03 + progress = 0.288783 +RE_079 = 9.2634438624E-04 + progress = 0.094942 +RE_080 = 8.4013890397E-04 + progress = 0.093060 +RE_081 = 6.8937301255E-04 + progress = 0.179454 +RE_082 = 6.4396894658E-04 + progress = 0.065863 +RE_083 = 5.9828187968E-04 + progress = 0.070946 +RE_084 = 5.4373620430E-04 + progress = 0.091171 +RE_085 = 5.0802521144E-04 + progress = 0.065677 +RE_086 = 4.2815734822E-04 + progress = 0.157212 +RE_087 = 3.9165766796E-04 + progress = 0.085248 +RE_088 = 3.5900413176E-04 + progress = 0.083373 +RE_089 = 3.4496711768E-04 + progress = 0.039100 +RE_090 = 3.0763896895E-04 + progress = 0.108208 +RE_091 = 2.6766053324E-04 + progress = 0.129952 +RE_092 = 2.3441887352E-04 + progress = 0.124193 +RE_093 = 2.3000490588E-04 + progress = 0.018829 +RE_094 = 2.2129178971E-04 + progress = 0.037882 +RE_095 = 2.1134319145E-04 + progress = 0.044957 +RE_096 = 1.8887073447E-04 + progress = 0.106332 +RE_097 = 1.7018548711E-04 + progress = 0.098931 +RE_098 = 1.6018760931E-04 + progress = 0.058747 +RE_099 = 1.4901868816E-04 + progress = 0.069724 +RE_100 = 1.3444605266E-04 + progress = 0.097791 +RE_101 = 1.2634238319E-04 + progress = 0.060275 +RE_102 = 1.1031431614E-04 + progress = 0.126862 +RE_103 = 9.7109513382E-05 + progress = 0.119702 +RE_104 = 6.9106164366E-05 + progress = 0.288369 +RE_105 = 5.8991055443E-05 + progress = 0.146371 +RE_106 = 4.9091150342E-05 + progress = 0.167820 +RE_107 = 4.8191418119E-05 + progress = 0.018328 +RE_108 = 4.6303447491E-05 + progress = 0.039176 +RE_109 = 4.5628526744E-05 + progress = 0.014576 +RE_110 = 4.5645758999E-05 - progress =-0.000378 +RE_111 = 3.3258475011E-05 + progress = 0.271379 +RE_112 = 3.2536284814E-05 + progress = 0.021714 +RE_113 = 3.0797145819E-05 + progress = 0.053452 +RE_114 = 3.0458957484E-05 + progress = 0.010981 +RE_115 = 2.3042764415E-05 + progress = 0.243482 +RE_116 = 1.6046857143E-05 + progress = 0.303605 +RE_117 = 1.5930354933E-05 + progress = 0.007260 +RE_118 = 1.4809483394E-05 + progress = 0.070361 +RE_119 = 1.3879801865E-05 + progress = 0.062776 +RE_120 = 1.3242109858E-05 + progress = 0.045944 +RE_121 = 1.3154934775E-05 + progress = 0.006583 +RE_122 = 1.3106265192E-05 + progress = 0.003700 +RE_123 = 1.1419616106E-05 + progress = 0.128690 +RE_124 = 1.1545473522E-05 - progress =-0.011021 +RE_125 = 1.1463160473E-05 -+ progress = 0.007129 +RE_126 = 1.1998871545E-05 - progress =-0.046733 +RE_127 = 1.0042203132E-05 + progress = 0.163071 +RE_128 = 9.6481443046E-06 + progress = 0.039240 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 128 +Total number of matrix-vector products: 128 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5153 +--Everything below is processor times-- +Total time: 0.5089 + Initialization time: 0.1171 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1097 + make particle: 0.0002 + Internal fields: 0.3910 + one solution: 0.3910 + matvec products: 0.3697 + incident beam: 0.0017 + init solver: 0.0035 + one iteration: 0.0034 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/84.375_46.875/CrossSec-Y b/examples/EELS-sphere/scan/84.375_46.875/CrossSec-Y new file mode 100644 index 00000000..e98003cc --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_46.875/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.566522881e-24 +Qext = 8.779385707e-29 +Cabs = 1.426263637e-24 +Qabs = 7.993319946e-29 +Cenh = 1.5665228812E-24 +Crad = 1.4025924385E-25 + +EELS and Cathodoluminescence + +Peels = 3.1334231475E-03 +Pcl = 2.8055227702E-04 diff --git a/examples/EELS-sphere/scan/84.375_46.875/log b/examples/EELS-sphere/scan/84.375_46.875/log new file mode 100644 index 00000000..5614ea3a --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_46.875/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/84.375_46.875 -beam electron 100 84.375 46.875 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (84.375,46.875,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.2896872051E-01 + progress = 0.171031 +RE_002 = 8.0917810439E-01 + progress = 0.023874 +RE_003 = 7.9079048113E-01 + progress = 0.022724 +RE_004 = 7.9112169736E-01 - progress =-0.000419 +RE_005 = 8.0031182732E-01 - progress =-0.011617 +RE_006 = 7.7651176512E-01 + progress = 0.029738 +RE_007 = 7.6427791242E-01 + progress = 0.015755 +RE_008 = 6.9031242914E-01 + progress = 0.096778 +RE_009 = 6.4268923063E-01 + progress = 0.068988 +RE_010 = 6.0905337434E-01 + progress = 0.052336 +RE_011 = 6.1366718002E-01 - progress =-0.007575 +RE_012 = 4.7987456722E-01 + progress = 0.218021 +RE_013 = 4.5886740187E-01 + progress = 0.043776 +RE_014 = 4.1847019672E-01 + progress = 0.088037 +RE_015 = 3.2860458569E-01 + progress = 0.214748 +RE_016 = 2.8922183129E-01 + progress = 0.119848 +RE_017 = 2.5035661738E-01 + progress = 0.134379 +RE_018 = 2.3429917160E-01 + progress = 0.064138 +RE_019 = 2.1192126692E-01 + progress = 0.095510 +RE_020 = 1.9252919957E-01 + progress = 0.091506 +RE_021 = 1.5753430168E-01 + progress = 0.181764 +RE_022 = 1.4362325156E-01 + progress = 0.088305 +RE_023 = 1.2949582524E-01 + progress = 0.098364 +RE_024 = 1.1789928522E-01 + progress = 0.089551 +RE_025 = 1.0877910122E-01 + progress = 0.077356 +RE_026 = 1.0171890440E-01 + progress = 0.064904 +RE_027 = 9.8634844705E-02 + progress = 0.030319 +RE_028 = 9.2055058651E-02 + progress = 0.066709 +RE_029 = 9.1324693148E-02 + progress = 0.007934 +RE_030 = 9.1044353397E-02 + progress = 0.003070 +RE_031 = 9.1016660296E-02 + progress = 0.000304 +RE_032 = 8.6216394576E-02 + progress = 0.052741 +RE_033 = 8.3345459722E-02 + progress = 0.033299 +RE_034 = 5.9687937077E-02 + progress = 0.283849 +RE_035 = 5.8277388999E-02 + progress = 0.023632 +RE_036 = 5.5639354484E-02 + progress = 0.045267 +RE_037 = 5.4829779756E-02 + progress = 0.014550 +RE_038 = 5.4997916389E-02 - progress =-0.003067 +RE_039 = 5.2326485881E-02 + progress = 0.048573 +RE_040 = 4.3133948228E-02 + progress = 0.175677 +RE_041 = 4.1209196989E-02 + progress = 0.044623 +RE_042 = 3.5155593998E-02 + progress = 0.146899 +RE_043 = 3.1762400349E-02 + progress = 0.096519 +RE_044 = 2.8590950469E-02 + progress = 0.099849 +RE_045 = 2.6456591736E-02 + progress = 0.074652 +RE_046 = 2.0778948145E-02 + progress = 0.214602 +RE_047 = 1.8507727887E-02 + progress = 0.109304 +RE_048 = 1.7090988535E-02 + progress = 0.076549 +RE_049 = 1.6699413375E-02 + progress = 0.022911 +RE_050 = 1.4983762210E-02 + progress = 0.102737 +RE_051 = 1.3701149906E-02 + progress = 0.085600 +RE_052 = 1.3154731484E-02 + progress = 0.039881 +RE_053 = 1.2385660307E-02 + progress = 0.058463 +RE_054 = 1.2356864757E-02 + progress = 0.002325 +RE_055 = 1.1742730368E-02 + progress = 0.049700 +RE_056 = 1.1452041982E-02 + progress = 0.024755 +RE_057 = 1.0832061108E-02 + progress = 0.054137 +RE_058 = 9.9132233472E-03 + progress = 0.084826 +RE_059 = 6.8694378849E-03 + progress = 0.307043 +RE_060 = 5.1859623460E-03 + progress = 0.245067 +RE_061 = 4.7339033841E-03 + progress = 0.087170 +RE_062 = 4.4900678053E-03 + progress = 0.051508 +RE_063 = 4.1909058761E-03 + progress = 0.066627 +RE_064 = 4.0250438429E-03 + progress = 0.039577 +RE_065 = 3.9840126741E-03 + progress = 0.010194 +RE_066 = 3.8487813071E-03 + progress = 0.033944 +RE_067 = 3.2642625218E-03 + progress = 0.151871 +RE_068 = 3.0582860851E-03 + progress = 0.063100 +RE_069 = 3.0287901724E-03 + progress = 0.009645 +RE_070 = 2.4795378476E-03 + progress = 0.181344 +RE_071 = 2.1392773329E-03 + progress = 0.137227 +RE_072 = 1.8769301114E-03 + progress = 0.122634 +RE_073 = 1.8315646706E-03 + progress = 0.024170 +RE_074 = 1.5190694233E-03 + progress = 0.170617 +RE_075 = 1.1971996273E-03 + progress = 0.211886 +RE_076 = 1.0103054850E-03 + progress = 0.156109 +RE_077 = 1.0755746050E-03 - progress =-0.064603 +RE_078 = 9.0168968411E-04 + progress = 0.161667 +RE_079 = 9.1729513527E-04 - progress =-0.017307 +RE_080 = 7.8096782042E-04 + progress = 0.148619 +RE_081 = 7.6754414883E-04 + progress = 0.017189 +RE_082 = 7.0048282065E-04 + progress = 0.087371 +RE_083 = 6.7416406817E-04 + progress = 0.037572 +RE_084 = 6.2346082457E-04 + progress = 0.075209 +RE_085 = 5.5417736742E-04 + progress = 0.111127 +RE_086 = 4.8177958790E-04 + progress = 0.130640 +RE_087 = 4.2160731105E-04 + progress = 0.124896 +RE_088 = 3.9619515265E-04 + progress = 0.060274 +RE_089 = 3.2971705361E-04 + progress = 0.167791 +RE_090 = 2.7907391930E-04 + progress = 0.153596 +RE_091 = 2.3911081467E-04 + progress = 0.143199 +RE_092 = 2.2861504697E-04 + progress = 0.043895 +RE_093 = 1.8152261985E-04 + progress = 0.205990 +RE_094 = 1.4674214031E-04 + progress = 0.191604 +RE_095 = 1.2791486555E-04 + progress = 0.128302 +RE_096 = 1.2841049800E-04 - progress =-0.003875 +RE_097 = 1.1007900259E-04 + progress = 0.142757 +RE_098 = 9.1547476716E-05 + progress = 0.168348 +RE_099 = 8.4606028972E-05 + progress = 0.075823 +RE_100 = 8.2644405253E-05 + progress = 0.023185 +RE_101 = 7.4243861509E-05 + progress = 0.101647 +RE_102 = 7.4286033518E-05 - progress =-0.000568 +RE_103 = 6.7451013814E-05 + progress = 0.092009 +RE_104 = 5.9293241299E-05 + progress = 0.120944 +RE_105 = 5.3498224930E-05 + progress = 0.097735 +RE_106 = 4.0192227316E-05 + progress = 0.248718 +RE_107 = 3.8428849505E-05 + progress = 0.043874 +RE_108 = 3.5183382919E-05 + progress = 0.084454 +RE_109 = 3.2884101736E-05 + progress = 0.065351 +RE_110 = 3.0852621541E-05 + progress = 0.061777 +RE_111 = 2.8393335585E-05 + progress = 0.079711 +RE_112 = 2.7402361081E-05 + progress = 0.034902 +RE_113 = 2.6071828561E-05 + progress = 0.048555 +RE_114 = 2.6066119927E-05 + progress = 0.000219 +RE_115 = 2.0360590330E-05 + progress = 0.218887 +RE_116 = 1.5949131653E-05 + progress = 0.216667 +RE_117 = 1.4659409797E-05 + progress = 0.080865 +RE_118 = 1.3367413460E-05 + progress = 0.088134 +RE_119 = 1.2905278590E-05 + progress = 0.034572 +RE_120 = 1.1735048064E-05 + progress = 0.090678 +RE_121 = 1.1211648631E-05 + progress = 0.044601 +RE_122 = 1.1133905486E-05 + progress = 0.006934 +RE_123 = 1.0566975769E-05 + progress = 0.050919 +RE_124 = 9.6385729312E-06 + progress = 0.087859 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5250 +--Everything below is processor times-- +Total time: 0.5185 + Initialization time: 0.1223 + init interaction: 0.0000 + init Dmatrix: 0.0070 + FFT setup: 0.1144 + make particle: 0.0002 + Internal fields: 0.3956 + one solution: 0.3956 + matvec products: 0.3750 + incident beam: 0.0017 + init solver: 0.0037 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/84.375_56.25/CrossSec-Y b/examples/EELS-sphere/scan/84.375_56.25/CrossSec-Y new file mode 100644 index 00000000..a723b098 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_56.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.020527491e-24 +Qext = 5.719421388e-29 +Cabs = 9.226509015e-25 +Qabs = 5.170884023e-29 +Cenh = 1.0205274914E-24 +Crad = 9.7876589833E-26 + +EELS and Cathodoluminescence + +Peels = 2.0413008341E-03 +Pcl = 1.9577675875E-04 diff --git a/examples/EELS-sphere/scan/84.375_56.25/log b/examples/EELS-sphere/scan/84.375_56.25/log new file mode 100644 index 00000000..1fc1e237 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_56.25/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/84.375_56.25 -beam electron 100 84.375 56.25 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (84.375,56.25,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0215731847E-01 + progress = 0.197843 +RE_002 = 7.4934302469E-01 + progress = 0.065840 +RE_003 = 7.6408562980E-01 - progress =-0.019674 +RE_004 = 7.7977698974E-01 - progress =-0.020536 +RE_005 = 8.3012842002E-01 - progress =-0.064572 +RE_006 = 7.9912278775E-01 -+ progress = 0.037350 +RE_007 = 8.2522982524E-01 - progress =-0.032670 +RE_008 = 7.3606440296E-01 + progress = 0.108049 +RE_009 = 6.8674691688E-01 + progress = 0.067002 +RE_010 = 6.2630751281E-01 + progress = 0.088008 +RE_011 = 6.1493468604E-01 + progress = 0.018159 +RE_012 = 5.2011181695E-01 + progress = 0.154200 +RE_013 = 5.3213769633E-01 - progress =-0.023122 +RE_014 = 5.4170288728E-01 - progress =-0.017975 +RE_015 = 4.7673327078E-01 + progress = 0.119936 +RE_016 = 4.5493632103E-01 + progress = 0.045721 +RE_017 = 3.8650900003E-01 + progress = 0.150411 +RE_018 = 3.6095592637E-01 + progress = 0.066112 +RE_019 = 3.1180335300E-01 + progress = 0.136173 +RE_020 = 2.9474716768E-01 + progress = 0.054702 +RE_021 = 2.4333812828E-01 + progress = 0.174417 +RE_022 = 2.3120481432E-01 + progress = 0.049862 +RE_023 = 2.2023614434E-01 + progress = 0.047441 +RE_024 = 2.0338330285E-01 + progress = 0.076522 +RE_025 = 1.9208536696E-01 + progress = 0.055550 +RE_026 = 1.5171278338E-01 + progress = 0.210180 +RE_027 = 1.4735737943E-01 + progress = 0.028708 +RE_028 = 1.1317677070E-01 + progress = 0.231957 +RE_029 = 9.8663221617E-02 + progress = 0.128238 +RE_030 = 1.0315417372E-01 - progress =-0.045518 +RE_031 = 8.2837006031E-02 + progress = 0.196959 +RE_032 = 8.1875424681E-02 + progress = 0.011608 +RE_033 = 8.0357210056E-02 + progress = 0.018543 +RE_034 = 7.1416820436E-02 + progress = 0.111258 +RE_035 = 6.9394521898E-02 + progress = 0.028317 +RE_036 = 4.7224359475E-02 + progress = 0.319480 +RE_037 = 3.9740982628E-02 + progress = 0.158464 +RE_038 = 3.7217143702E-02 + progress = 0.063507 +RE_039 = 3.7765671796E-02 - progress =-0.014739 +RE_040 = 3.6632383257E-02 + progress = 0.030008 +RE_041 = 3.5513891081E-02 + progress = 0.030533 +RE_042 = 3.3078633485E-02 + progress = 0.068572 +RE_043 = 3.0811167093E-02 + progress = 0.068548 +RE_044 = 2.4409929982E-02 + progress = 0.207757 +RE_045 = 2.1388305486E-02 + progress = 0.123787 +RE_046 = 1.9196006011E-02 + progress = 0.102500 +RE_047 = 1.6613475484E-02 + progress = 0.134535 +RE_048 = 1.4042115129E-02 + progress = 0.154776 +RE_049 = 1.3981002657E-02 + progress = 0.004352 +RE_050 = 1.1729005124E-02 + progress = 0.161076 +RE_051 = 1.0427828068E-02 + progress = 0.110937 +RE_052 = 8.7038527174E-03 + progress = 0.165324 +RE_053 = 7.6536679984E-03 + progress = 0.120657 +RE_054 = 7.8502452446E-03 - progress =-0.025684 +RE_055 = 7.5634977868E-03 + progress = 0.036527 +RE_056 = 7.1414293423E-03 + progress = 0.055803 +RE_057 = 5.9270603204E-03 + progress = 0.170046 +RE_058 = 5.9622848558E-03 - progress =-0.005943 +RE_059 = 4.7776799352E-03 + progress = 0.198683 +RE_060 = 4.3322663014E-03 + progress = 0.093228 +RE_061 = 3.9562221578E-03 + progress = 0.086801 +RE_062 = 2.7894540308E-03 + progress = 0.294920 +RE_063 = 2.8617732540E-03 - progress =-0.025926 +RE_064 = 2.7049775242E-03 + progress = 0.054790 +RE_065 = 2.7320390404E-03 - progress =-0.010004 +RE_066 = 2.6143877642E-03 + progress = 0.043064 +RE_067 = 2.5875750034E-03 + progress = 0.010256 +RE_068 = 2.3613358820E-03 + progress = 0.087433 +RE_069 = 2.2086989183E-03 + progress = 0.064640 +RE_070 = 2.0800475316E-03 + progress = 0.058248 +RE_071 = 1.9791297503E-03 + progress = 0.048517 +RE_072 = 1.9162348227E-03 + progress = 0.031779 +RE_073 = 1.7118053026E-03 + progress = 0.106683 +RE_074 = 1.7032581475E-03 + progress = 0.004993 +RE_075 = 1.4706795202E-03 + progress = 0.136549 +RE_076 = 1.3850760626E-03 + progress = 0.058207 +RE_077 = 1.2478618729E-03 + progress = 0.099066 +RE_078 = 1.0767659094E-03 + progress = 0.137111 +RE_079 = 9.3068690549E-04 + progress = 0.135665 +RE_080 = 9.4072909341E-04 - progress =-0.010790 +RE_081 = 7.7609015667E-04 + progress = 0.175012 +RE_082 = 5.8111208087E-04 + progress = 0.251231 +RE_083 = 5.5090537272E-04 + progress = 0.051981 +RE_084 = 4.0563472906E-04 + progress = 0.263694 +RE_085 = 3.4992403954E-04 + progress = 0.137342 +RE_086 = 3.0646510394E-04 + progress = 0.124195 +RE_087 = 2.6464349299E-04 + progress = 0.136465 +RE_088 = 1.9719627594E-04 + progress = 0.254861 +RE_089 = 2.0388151340E-04 - progress =-0.033901 +RE_090 = 1.6488328981E-04 + progress = 0.191279 +RE_091 = 1.6323195986E-04 + progress = 0.010015 +RE_092 = 1.4158392979E-04 + progress = 0.132621 +RE_093 = 1.3265712586E-04 + progress = 0.063050 +RE_094 = 1.1559249941E-04 + progress = 0.128637 +RE_095 = 1.1580800592E-04 - progress =-0.001864 +RE_096 = 1.1004789972E-04 + progress = 0.049738 +RE_097 = 9.2712138501E-05 + progress = 0.157529 +RE_098 = 9.2157331406E-05 + progress = 0.005984 +RE_099 = 8.1775665897E-05 + progress = 0.112652 +RE_100 = 7.5984223808E-05 + progress = 0.070821 +RE_101 = 6.4777539342E-05 + progress = 0.147487 +RE_102 = 6.4612621528E-05 + progress = 0.002546 +RE_103 = 6.4208086572E-05 + progress = 0.006261 +RE_104 = 6.3306718610E-05 + progress = 0.014038 +RE_105 = 6.3679070768E-05 - progress =-0.005882 +RE_106 = 6.4083283471E-05 - progress =-0.006348 +RE_107 = 6.4502263126E-05 - progress =-0.006538 +RE_108 = 5.9812612216E-05 + progress = 0.072705 +RE_109 = 5.3073300360E-05 + progress = 0.112674 +RE_110 = 5.0553129367E-05 + progress = 0.047485 +RE_111 = 4.4893140057E-05 + progress = 0.111961 +RE_112 = 3.9386088233E-05 + progress = 0.122670 +RE_113 = 3.3651323420E-05 + progress = 0.145604 +RE_114 = 3.2393112280E-05 + progress = 0.037390 +RE_115 = 2.8331441739E-05 + progress = 0.125387 +RE_116 = 2.4909926187E-05 + progress = 0.120767 +RE_117 = 2.4031201192E-05 + progress = 0.035276 +RE_118 = 2.3211265149E-05 + progress = 0.034120 +RE_119 = 2.3459283943E-05 - progress =-0.010685 +RE_120 = 2.0955374648E-05 + progress = 0.106734 +RE_121 = 1.8063320101E-05 + progress = 0.138010 +RE_122 = 1.7361221785E-05 + progress = 0.038869 +RE_123 = 1.4906891393E-05 + progress = 0.141369 +RE_124 = 1.2617618059E-05 + progress = 0.153571 +RE_125 = 9.1275092879E-06 + progress = 0.276606 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5299 +--Everything below is processor times-- +Total time: 0.5146 + Initialization time: 0.1309 + init interaction: 0.0000 + init Dmatrix: 0.0061 + FFT setup: 0.1240 + make particle: 0.0002 + Internal fields: 0.3830 + one solution: 0.3830 + matvec products: 0.3624 + incident beam: 0.0018 + init solver: 0.0040 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/84.375_65.625/CrossSec-Y b/examples/EELS-sphere/scan/84.375_65.625/CrossSec-Y new file mode 100644 index 00000000..15cb3b77 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_65.625/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.549798879e-25 +Qext = 3.670754596e-29 +Cabs = 5.883168893e-25 +Qabs = 3.297149982e-29 +Cenh = 6.5497988794E-25 +Crad = 6.6662998640E-26 + +EELS and Cathodoluminescence + +Peels = 1.3101175646E-03 +Pcl = 1.3334205681E-04 diff --git a/examples/EELS-sphere/scan/84.375_65.625/log b/examples/EELS-sphere/scan/84.375_65.625/log new file mode 100644 index 00000000..a8b528ba --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_65.625/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/84.375_65.625 -beam electron 100 84.375 65.625 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (84.375,65.625,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8805774540E-01 + progress = 0.211942 +RE_002 = 7.1985405176E-01 + progress = 0.086547 +RE_003 = 7.6311099708E-01 - progress =-0.060091 +RE_004 = 7.0514722709E-01 + progress = 0.075957 +RE_005 = 7.2538570517E-01 - progress =-0.028701 +RE_006 = 7.3416765010E-01 - progress =-0.012107 +RE_007 = 7.2236478774E-01 -+ progress = 0.016077 +RE_008 = 7.2759055556E-01 - progress =-0.007234 +RE_009 = 7.5677726581E-01 - progress =-0.040114 +RE_010 = 6.4388023112E-01 + progress = 0.149181 +RE_011 = 6.4222037507E-01 + progress = 0.002578 +RE_012 = 6.2334659998E-01 + progress = 0.029388 +RE_013 = 6.2242093541E-01 + progress = 0.001485 +RE_014 = 6.2126665791E-01 + progress = 0.001854 +RE_015 = 4.7783758219E-01 + progress = 0.230866 +RE_016 = 4.5357901845E-01 + progress = 0.050767 +RE_017 = 3.7907949573E-01 + progress = 0.164248 +RE_018 = 3.6905287638E-01 + progress = 0.026450 +RE_019 = 3.1953933766E-01 + progress = 0.134164 +RE_020 = 3.1960830645E-01 - progress =-0.000216 +RE_021 = 2.4053311142E-01 + progress = 0.247413 +RE_022 = 2.4104427656E-01 - progress =-0.002125 +RE_023 = 2.0387215680E-01 + progress = 0.154213 +RE_024 = 1.6876279873E-01 + progress = 0.172213 +RE_025 = 1.4279614499E-01 + progress = 0.153865 +RE_026 = 1.3205327339E-01 + progress = 0.075232 +RE_027 = 1.0951491691E-01 + progress = 0.170676 +RE_028 = 1.0270424470E-01 + progress = 0.062189 +RE_029 = 1.0201079483E-01 + progress = 0.006752 +RE_030 = 9.9695948429E-02 + progress = 0.022692 +RE_031 = 9.9685045692E-02 + progress = 0.000109 +RE_032 = 1.0127592224E-01 - progress =-0.015959 +RE_033 = 1.0162870009E-01 - progress =-0.003483 +RE_034 = 1.0200801434E-01 - progress =-0.003732 +RE_035 = 9.9064614768E-02 + progress = 0.028855 +RE_036 = 9.5042134504E-02 + progress = 0.040605 +RE_037 = 7.5554253386E-02 + progress = 0.205045 +RE_038 = 6.7572208420E-02 + progress = 0.105647 +RE_039 = 4.5377339807E-02 + progress = 0.328461 +RE_040 = 3.5115624050E-02 + progress = 0.226142 +RE_041 = 2.7657908698E-02 + progress = 0.212376 +RE_042 = 2.4583555551E-02 + progress = 0.111156 +RE_043 = 2.3055803305E-02 + progress = 0.062145 +RE_044 = 2.1587684468E-02 + progress = 0.063677 +RE_045 = 2.1022077306E-02 + progress = 0.026200 +RE_046 = 2.0075488078E-02 + progress = 0.045028 +RE_047 = 1.8599456407E-02 + progress = 0.073524 +RE_048 = 1.8479314068E-02 + progress = 0.006459 +RE_049 = 1.7836668251E-02 + progress = 0.034776 +RE_050 = 1.7647260958E-02 + progress = 0.010619 +RE_051 = 1.7761831816E-02 - progress =-0.006492 +RE_052 = 1.7439285885E-02 + progress = 0.018159 +RE_053 = 1.7289363075E-02 + progress = 0.008597 +RE_054 = 1.4637823341E-02 + progress = 0.153362 +RE_055 = 1.3042835393E-02 + progress = 0.108963 +RE_056 = 1.1564617415E-02 + progress = 0.113336 +RE_057 = 1.0601469694E-02 + progress = 0.083284 +RE_058 = 8.5099134653E-03 + progress = 0.197289 +RE_059 = 7.3817066999E-03 + progress = 0.132576 +RE_060 = 7.1006572305E-03 + progress = 0.038074 +RE_061 = 7.0123192697E-03 + progress = 0.012441 +RE_062 = 4.5613418089E-03 + progress = 0.349525 +RE_063 = 4.5613060839E-03 + progress = 0.000008 +RE_064 = 4.5869777657E-03 - progress =-0.005628 +RE_065 = 4.1944204939E-03 + progress = 0.085581 +RE_066 = 3.7444863214E-03 + progress = 0.107270 +RE_067 = 3.7378638065E-03 + progress = 0.001769 +RE_068 = 3.1266563577E-03 + progress = 0.163518 +RE_069 = 3.0567457140E-03 + progress = 0.022360 +RE_070 = 2.4741385943E-03 + progress = 0.190597 +RE_071 = 1.7886159009E-03 + progress = 0.277075 +RE_072 = 1.5015245182E-03 + progress = 0.160510 +RE_073 = 1.1799273685E-03 + progress = 0.214180 +RE_074 = 1.0738720674E-03 + progress = 0.089883 +RE_075 = 1.0508598578E-03 + progress = 0.021429 +RE_076 = 9.3320527644E-04 + progress = 0.111960 +RE_077 = 9.7094375071E-04 - progress =-0.040440 +RE_078 = 9.7330262451E-04 - progress =-0.002429 +RE_079 = 9.9403893003E-04 - progress =-0.021305 +RE_080 = 9.9161310214E-04 -+ progress = 0.002440 +RE_081 = 9.4793849272E-04 -+ progress = 0.044044 +RE_082 = 9.1380881503E-04 + progress = 0.036004 +RE_083 = 9.0591683715E-04 + progress = 0.008636 +RE_084 = 7.9811501463E-04 + progress = 0.118997 +RE_085 = 5.7230601388E-04 + progress = 0.282928 +RE_086 = 5.1066605927E-04 + progress = 0.107705 +RE_087 = 3.9211311651E-04 + progress = 0.232154 +RE_088 = 2.3343306610E-04 + progress = 0.404679 +RE_089 = 2.2365649126E-04 + progress = 0.041882 +RE_090 = 1.9235915797E-04 + progress = 0.139935 +RE_091 = 1.8564774622E-04 + progress = 0.034890 +RE_092 = 1.8246361538E-04 + progress = 0.017151 +RE_093 = 1.7616524790E-04 + progress = 0.034518 +RE_094 = 1.7512916393E-04 + progress = 0.005881 +RE_095 = 1.7255420283E-04 + progress = 0.014703 +RE_096 = 1.7243371761E-04 + progress = 0.000698 +RE_097 = 1.3466372604E-04 + progress = 0.219041 +RE_098 = 1.1150741547E-04 + progress = 0.171957 +RE_099 = 1.0503392974E-04 + progress = 0.058054 +RE_100 = 8.2177571964E-05 + progress = 0.217609 +RE_101 = 7.4975830352E-05 + progress = 0.087636 +RE_102 = 6.5348962883E-05 + progress = 0.128400 +RE_103 = 6.2110494400E-05 + progress = 0.049557 +RE_104 = 5.4051349530E-05 + progress = 0.129755 +RE_105 = 5.1277926162E-05 + progress = 0.051311 +RE_106 = 5.0126092548E-05 + progress = 0.022463 +RE_107 = 4.7061916426E-05 + progress = 0.061129 +RE_108 = 4.7045101019E-05 + progress = 0.000357 +RE_109 = 4.4624747454E-05 + progress = 0.051448 +RE_110 = 4.1710349485E-05 + progress = 0.065309 +RE_111 = 4.0861961313E-05 + progress = 0.020340 +RE_112 = 3.4607732073E-05 + progress = 0.153057 +RE_113 = 2.7956943287E-05 + progress = 0.192176 +RE_114 = 2.4149869560E-05 + progress = 0.136176 +RE_115 = 2.2142418809E-05 + progress = 0.083125 +RE_116 = 1.8508606358E-05 + progress = 0.164111 +RE_117 = 1.7695282945E-05 + progress = 0.043943 +RE_118 = 1.6322005318E-05 + progress = 0.077607 +RE_119 = 1.6047735887E-05 + progress = 0.016804 +RE_120 = 1.3199118655E-05 + progress = 0.177509 +RE_121 = 1.2906627442E-05 + progress = 0.022160 +RE_122 = 1.2144615679E-05 + progress = 0.059040 +RE_123 = 1.1917412038E-05 + progress = 0.018708 +RE_124 = 1.1295619134E-05 + progress = 0.052175 +RE_125 = 1.0750134715E-05 + progress = 0.048292 +RE_126 = 6.1020608126E-06 + progress = 0.432374 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4951 +--Everything below is processor times-- +Total time: 0.4881 + Initialization time: 0.1062 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.0985 + make particle: 0.0002 + Internal fields: 0.3813 + one solution: 0.3813 + matvec products: 0.3613 + incident beam: 0.0017 + init solver: 0.0035 + one iteration: 0.0028 + matvec products: 0.0027 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/84.375_75.0/CrossSec-Y b/examples/EELS-sphere/scan/84.375_75.0/CrossSec-Y new file mode 100644 index 00000000..127ea336 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_75.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.15598649e-25 +Qext = 2.329171749e-29 +Cabs = 3.711930888e-25 +Qabs = 2.080306223e-29 +Cenh = 4.1559864898E-25 +Crad = 4.4405560152E-26 + +EELS and Cathodoluminescence + +Peels = 8.3129741826E-04 +Pcl = 8.8821817881E-05 diff --git a/examples/EELS-sphere/scan/84.375_75.0/log b/examples/EELS-sphere/scan/84.375_75.0/log new file mode 100644 index 00000000..86d5ee11 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_75.0/log @@ -0,0 +1,192 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/84.375_75.0 -beam electron 100 84.375 75.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (84.375,75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8263035435E-01 + progress = 0.217370 +RE_002 = 7.2451727098E-01 + progress = 0.074254 +RE_003 = 7.4905896171E-01 - progress =-0.033873 +RE_004 = 6.8842200107E-01 + progress = 0.080951 +RE_005 = 6.8956988095E-01 - progress =-0.001667 +RE_006 = 6.7096880101E-01 + progress = 0.026975 +RE_007 = 6.5564902320E-01 + progress = 0.022832 +RE_008 = 6.5942565857E-01 - progress =-0.005760 +RE_009 = 6.7379527904E-01 - progress =-0.021791 +RE_010 = 6.6325844452E-01 -+ progress = 0.015638 +RE_011 = 6.7004550640E-01 - progress =-0.010233 +RE_012 = 6.7107145590E-01 - progress =-0.001531 +RE_013 = 6.6045842701E-01 -+ progress = 0.015815 +RE_014 = 6.5562669223E-01 + progress = 0.007316 +RE_015 = 5.8638053554E-01 + progress = 0.105618 +RE_016 = 5.4220889005E-01 + progress = 0.075329 +RE_017 = 3.7490108769E-01 + progress = 0.308567 +RE_018 = 3.7480119750E-01 + progress = 0.000266 +RE_019 = 3.6700572239E-01 + progress = 0.020799 +RE_020 = 3.5214281008E-01 + progress = 0.040498 +RE_021 = 2.6106587302E-01 + progress = 0.258636 +RE_022 = 2.2897646540E-01 + progress = 0.122917 +RE_023 = 1.4484288752E-01 + progress = 0.367433 +RE_024 = 1.3591198713E-01 + progress = 0.061659 +RE_025 = 1.3493720943E-01 + progress = 0.007172 +RE_026 = 1.2684856161E-01 + progress = 0.059944 +RE_027 = 1.1791783911E-01 + progress = 0.070405 +RE_028 = 8.8700052260E-02 + progress = 0.247781 +RE_029 = 8.0621622774E-02 + progress = 0.091076 +RE_030 = 7.7269531149E-02 + progress = 0.041578 +RE_031 = 7.8485619179E-02 - progress =-0.015738 +RE_032 = 8.0496716696E-02 - progress =-0.025624 +RE_033 = 7.6540985517E-02 + progress = 0.049142 +RE_034 = 7.4913133219E-02 + progress = 0.021268 +RE_035 = 7.6288922327E-02 - progress =-0.018365 +RE_036 = 5.9108398583E-02 + progress = 0.225203 +RE_037 = 5.5200538443E-02 + progress = 0.066113 +RE_038 = 5.2427035769E-02 + progress = 0.050244 +RE_039 = 5.2264737598E-02 + progress = 0.003096 +RE_040 = 5.3439092956E-02 - progress =-0.022469 +RE_041 = 5.2767368173E-02 -+ progress = 0.012570 +RE_042 = 5.2811800762E-02 - progress =-0.000842 +RE_043 = 5.3144468555E-02 - progress =-0.006299 +RE_044 = 3.5807432446E-02 + progress = 0.326225 +RE_045 = 3.4674885726E-02 + progress = 0.031629 +RE_046 = 3.1195136391E-02 + progress = 0.100354 +RE_047 = 2.9430413573E-02 + progress = 0.056570 +RE_048 = 1.9782691605E-02 + progress = 0.327815 +RE_049 = 1.7589140847E-02 + progress = 0.110882 +RE_050 = 1.3342506785E-02 + progress = 0.241435 +RE_051 = 1.1664847065E-02 + progress = 0.125738 +RE_052 = 1.1638844151E-02 + progress = 0.002229 +RE_053 = 1.1512106501E-02 + progress = 0.010889 +RE_054 = 1.0675193219E-02 + progress = 0.072699 +RE_055 = 1.0086078842E-02 + progress = 0.055185 +RE_056 = 8.5031305345E-03 + progress = 0.156944 +RE_057 = 8.0264324684E-03 + progress = 0.056061 +RE_058 = 7.7415090500E-03 + progress = 0.035498 +RE_059 = 7.5044658334E-03 + progress = 0.030620 +RE_060 = 6.4993591598E-03 + progress = 0.133934 +RE_061 = 5.9100798154E-03 + progress = 0.090667 +RE_062 = 4.8372545736E-03 + progress = 0.181525 +RE_063 = 4.8619088209E-03 - progress =-0.005097 +RE_064 = 4.9079782896E-03 - progress =-0.009476 +RE_065 = 4.7758206425E-03 + progress = 0.026927 +RE_066 = 4.7671379385E-03 + progress = 0.001818 +RE_067 = 4.6673070343E-03 + progress = 0.020941 +RE_068 = 4.4600914621E-03 + progress = 0.044397 +RE_069 = 4.1108792291E-03 + progress = 0.078297 +RE_070 = 3.3180078877E-03 + progress = 0.192871 +RE_071 = 2.2996322211E-03 + progress = 0.306924 +RE_072 = 1.7491938960E-03 + progress = 0.239359 +RE_073 = 1.5731677378E-03 + progress = 0.100633 +RE_074 = 1.3699757319E-03 + progress = 0.129161 +RE_075 = 1.4004478152E-03 - progress =-0.022243 +RE_076 = 1.1299495082E-03 + progress = 0.193151 +RE_077 = 1.0462583704E-03 + progress = 0.074066 +RE_078 = 1.0244066546E-03 + progress = 0.020886 +RE_079 = 1.0193607449E-03 + progress = 0.004926 +RE_080 = 1.0188742033E-03 + progress = 0.000477 +RE_081 = 9.7210993544E-04 + progress = 0.045898 +RE_082 = 9.6038994927E-04 + progress = 0.012056 +RE_083 = 9.1649760034E-04 + progress = 0.045703 +RE_084 = 6.2226219520E-04 + progress = 0.321043 +RE_085 = 5.5142405347E-04 + progress = 0.113840 +RE_086 = 4.5524377644E-04 + progress = 0.174422 +RE_087 = 4.0675654179E-04 + progress = 0.106508 +RE_088 = 3.5289683408E-04 + progress = 0.132413 +RE_089 = 3.1094123187E-04 + progress = 0.118889 +RE_090 = 2.9405503951E-04 + progress = 0.054307 +RE_091 = 2.8508056997E-04 + progress = 0.030520 +RE_092 = 2.5665954817E-04 + progress = 0.099695 +RE_093 = 1.9680022065E-04 + progress = 0.233225 +RE_094 = 1.6437268426E-04 + progress = 0.164774 +RE_095 = 1.4222261419E-04 + progress = 0.134755 +RE_096 = 1.2643797224E-04 + progress = 0.110985 +RE_097 = 1.2452689536E-04 + progress = 0.015115 +RE_098 = 9.6318063382E-05 + progress = 0.226528 +RE_099 = 8.8683652847E-05 + progress = 0.079263 +RE_100 = 7.3965566117E-05 + progress = 0.165962 +RE_101 = 7.4141498504E-05 - progress =-0.002379 +RE_102 = 7.5132567853E-05 - progress =-0.013367 +RE_103 = 6.7609863200E-05 + progress = 0.100126 +RE_104 = 6.3111247737E-05 + progress = 0.066538 +RE_105 = 5.9633151432E-05 + progress = 0.055111 +RE_106 = 5.7838138940E-05 + progress = 0.030101 +RE_107 = 5.1374164561E-05 + progress = 0.111760 +RE_108 = 4.9860707267E-05 + progress = 0.029460 +RE_109 = 4.4006682767E-05 + progress = 0.117408 +RE_110 = 4.0919140292E-05 + progress = 0.070161 +RE_111 = 3.3039482724E-05 + progress = 0.192567 +RE_112 = 3.1167385958E-05 + progress = 0.056662 +RE_113 = 2.3634907918E-05 + progress = 0.241678 +RE_114 = 2.1355184519E-05 + progress = 0.096456 +RE_115 = 2.0371545558E-05 + progress = 0.046061 +RE_116 = 1.8779682865E-05 + progress = 0.078141 +RE_117 = 1.7801386533E-05 + progress = 0.052093 +RE_118 = 1.7501697413E-05 + progress = 0.016835 +RE_119 = 1.7635959414E-05 - progress =-0.007671 +RE_120 = 1.7305986124E-05 + progress = 0.018710 +RE_121 = 1.7045550288E-05 + progress = 0.015049 +RE_122 = 1.6243422517E-05 + progress = 0.047058 +RE_123 = 1.6177231013E-05 + progress = 0.004075 +RE_124 = 1.5219433606E-05 + progress = 0.059207 +RE_125 = 1.4768283821E-05 + progress = 0.029643 +RE_126 = 1.4245490719E-05 + progress = 0.035400 +RE_127 = 1.2869509749E-05 + progress = 0.096591 +RE_128 = 1.2265904528E-05 + progress = 0.046902 +RE_129 = 5.1190878482E-06 + progress = 0.582657 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 129 +Total number of matrix-vector products: 129 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4880 +--Everything below is processor times-- +Total time: 0.4826 + Initialization time: 0.0935 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.0858 + make particle: 0.0002 + Internal fields: 0.3883 + one solution: 0.3883 + matvec products: 0.3680 + incident beam: 0.0013 + init solver: 0.0032 + one iteration: 0.0035 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/84.375_84.375/CrossSec-Y b/examples/EELS-sphere/scan/84.375_84.375/CrossSec-Y new file mode 100644 index 00000000..9f86f213 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_84.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.613051457e-25 +Qext = 1.464452699e-29 +Cabs = 2.322771142e-25 +Qabs = 1.30176865e-29 +Cenh = 2.6130514567E-25 +Crad = 2.9028031471E-26 + +EELS and Cathodoluminescence + +Peels = 5.2267324137E-04 +Pcl = 5.8063055976E-05 diff --git a/examples/EELS-sphere/scan/84.375_84.375/log b/examples/EELS-sphere/scan/84.375_84.375/log new file mode 100644 index 00000000..d148bbfa --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_84.375/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/84.375_84.375 -beam electron 100 84.375 84.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (84.375,84.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8365574422E-01 + progress = 0.216344 +RE_002 = 7.3910923433E-01 + progress = 0.056844 +RE_003 = 7.2792278086E-01 + progress = 0.015135 +RE_004 = 6.8154250030E-01 + progress = 0.063716 +RE_005 = 6.9097454513E-01 - progress =-0.013839 +RE_006 = 6.4940181830E-01 + progress = 0.060165 +RE_007 = 6.2906556416E-01 + progress = 0.031315 +RE_008 = 6.4707913782E-01 - progress =-0.028635 +RE_009 = 6.5682272832E-01 - progress =-0.015058 +RE_010 = 6.7706942406E-01 - progress =-0.030825 +RE_011 = 6.8013506454E-01 - progress =-0.004528 +RE_012 = 6.9412256160E-01 - progress =-0.020566 +RE_013 = 6.8777750658E-01 -+ progress = 0.009141 +RE_014 = 6.8569645490E-01 -+ progress = 0.003026 +RE_015 = 6.6671821651E-01 -+ progress = 0.027677 +RE_016 = 5.6248431259E-01 + progress = 0.156339 +RE_017 = 3.8992880957E-01 + progress = 0.306774 +RE_018 = 3.6497306781E-01 + progress = 0.064001 +RE_019 = 3.1663889272E-01 + progress = 0.132432 +RE_020 = 3.1249170701E-01 + progress = 0.013098 +RE_021 = 2.7808590366E-01 + progress = 0.110101 +RE_022 = 2.5170635459E-01 + progress = 0.094861 +RE_023 = 1.4331014193E-01 + progress = 0.430646 +RE_024 = 1.2098522207E-01 + progress = 0.155780 +RE_025 = 1.1975805228E-01 + progress = 0.010143 +RE_026 = 1.1496155131E-01 + progress = 0.040052 +RE_027 = 1.0835509860E-01 + progress = 0.057467 +RE_028 = 8.0719952029E-02 + progress = 0.255042 +RE_029 = 7.5454689965E-02 + progress = 0.065229 +RE_030 = 7.3715333739E-02 + progress = 0.023052 +RE_031 = 7.3962496908E-02 - progress =-0.003353 +RE_032 = 6.9954955302E-02 + progress = 0.054183 +RE_033 = 6.7246994904E-02 + progress = 0.038710 +RE_034 = 6.5418368354E-02 + progress = 0.027193 +RE_035 = 6.6514449524E-02 - progress =-0.016755 +RE_036 = 4.6860373703E-02 + progress = 0.295486 +RE_037 = 4.7134097788E-02 - progress =-0.005841 +RE_038 = 4.8039426081E-02 - progress =-0.019208 +RE_039 = 3.8169472491E-02 + progress = 0.205455 +RE_040 = 3.1801239400E-02 + progress = 0.166841 +RE_041 = 2.7563509432E-02 + progress = 0.133257 +RE_042 = 2.6231607257E-02 + progress = 0.048321 +RE_043 = 2.5490857462E-02 + progress = 0.028239 +RE_044 = 2.4079417357E-02 + progress = 0.055370 +RE_045 = 2.3957181240E-02 + progress = 0.005076 +RE_046 = 2.2241492420E-02 + progress = 0.071615 +RE_047 = 2.2450362004E-02 - progress =-0.009391 +RE_048 = 1.9505253260E-02 + progress = 0.131183 +RE_049 = 1.8749650502E-02 + progress = 0.038738 +RE_050 = 1.8110105564E-02 + progress = 0.034110 +RE_051 = 1.7347720281E-02 + progress = 0.042097 +RE_052 = 1.7292230412E-02 + progress = 0.003199 +RE_053 = 1.7068480617E-02 + progress = 0.012939 +RE_054 = 1.3994678971E-02 + progress = 0.180086 +RE_055 = 1.3087250882E-02 + progress = 0.064841 +RE_056 = 1.1853247266E-02 + progress = 0.094291 +RE_057 = 1.0770550274E-02 + progress = 0.091342 +RE_058 = 9.2374457329E-03 + progress = 0.142342 +RE_059 = 8.3854057771E-03 + progress = 0.092238 +RE_060 = 6.2810885303E-03 + progress = 0.250950 +RE_061 = 5.8411222531E-03 + progress = 0.070046 +RE_062 = 4.5863115409E-03 + progress = 0.214824 +RE_063 = 4.6746127703E-03 - progress =-0.019253 +RE_064 = 4.7407980553E-03 - progress =-0.014158 +RE_065 = 4.7826100070E-03 - progress =-0.008820 +RE_066 = 4.7937427311E-03 - progress =-0.002328 +RE_067 = 4.6569183272E-03 -+ progress = 0.028542 +RE_068 = 4.4764127204E-03 + progress = 0.038761 +RE_069 = 3.7005887659E-03 + progress = 0.173314 +RE_070 = 3.3194351423E-03 + progress = 0.102998 +RE_071 = 1.5508874900E-03 + progress = 0.532786 +RE_072 = 1.5713353320E-03 - progress =-0.013185 +RE_073 = 9.9883755086E-04 + progress = 0.364338 +RE_074 = 1.0047196533E-03 - progress =-0.005889 +RE_075 = 1.0276950767E-03 - progress =-0.022867 +RE_076 = 8.8410994822E-04 + progress = 0.139716 +RE_077 = 8.8749771744E-04 - progress =-0.003832 +RE_078 = 9.0525938673E-04 - progress =-0.020013 +RE_079 = 8.4889491267E-04 + progress = 0.062263 +RE_080 = 8.4477588315E-04 + progress = 0.004852 +RE_081 = 8.1701294934E-04 + progress = 0.032864 +RE_082 = 8.2213740134E-04 - progress =-0.006272 +RE_083 = 8.0487904932E-04 + progress = 0.020992 +RE_084 = 7.2555835322E-04 + progress = 0.098550 +RE_085 = 6.9481674289E-04 + progress = 0.042370 +RE_086 = 6.0512835498E-04 + progress = 0.129082 +RE_087 = 3.5750133188E-04 + progress = 0.409214 +RE_088 = 3.0313584538E-04 + progress = 0.152071 +RE_089 = 2.6926651439E-04 + progress = 0.111730 +RE_090 = 2.4123870282E-04 + progress = 0.104089 +RE_091 = 2.3452020785E-04 + progress = 0.027850 +RE_092 = 2.0944295712E-04 + progress = 0.106930 +RE_093 = 1.5664279388E-04 + progress = 0.252098 +RE_094 = 1.3736375286E-04 + progress = 0.123076 +RE_095 = 1.1881963162E-04 + progress = 0.135000 +RE_096 = 1.0670722689E-04 + progress = 0.101939 +RE_097 = 9.0229872219E-05 + progress = 0.154416 +RE_098 = 8.4911696398E-05 + progress = 0.058940 +RE_099 = 7.5177572666E-05 + progress = 0.114638 +RE_100 = 6.7391246163E-05 + progress = 0.103572 +RE_101 = 6.7542261570E-05 - progress =-0.002241 +RE_102 = 6.5083580985E-05 + progress = 0.036402 +RE_103 = 5.6783490057E-05 + progress = 0.127530 +RE_104 = 5.6671043860E-05 + progress = 0.001980 +RE_105 = 5.5824435104E-05 + progress = 0.014939 +RE_106 = 5.5307003977E-05 + progress = 0.009269 +RE_107 = 4.9669926635E-05 + progress = 0.101923 +RE_108 = 4.7846921727E-05 + progress = 0.036702 +RE_109 = 3.8985908011E-05 + progress = 0.185195 +RE_110 = 3.7835517974E-05 + progress = 0.029508 +RE_111 = 3.3464058247E-05 + progress = 0.115539 +RE_112 = 2.5930203112E-05 + progress = 0.225133 +RE_113 = 2.1653766080E-05 + progress = 0.164921 +RE_114 = 1.9492927261E-05 + progress = 0.099790 +RE_115 = 1.8340063358E-05 + progress = 0.059143 +RE_116 = 1.6075868216E-05 + progress = 0.123456 +RE_117 = 1.5803126682E-05 + progress = 0.016966 +RE_118 = 1.5609819537E-05 + progress = 0.012232 +RE_119 = 1.5415107382E-05 + progress = 0.012474 +RE_120 = 1.5324734393E-05 + progress = 0.005863 +RE_121 = 1.5375169627E-05 - progress =-0.003291 +RE_122 = 1.5087218232E-05 + progress = 0.018728 +RE_123 = 1.3346362902E-05 + progress = 0.115386 +RE_124 = 1.2308229879E-05 + progress = 0.077784 +RE_125 = 9.1004913362E-06 + progress = 0.260617 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5117 +--Everything below is processor times-- +Total time: 0.5054 + Initialization time: 0.1205 + init interaction: 0.0000 + init Dmatrix: 0.0086 + FFT setup: 0.1112 + make particle: 0.0002 + Internal fields: 0.3843 + one solution: 0.3843 + matvec products: 0.3652 + incident beam: 0.0013 + init solver: 0.0023 + one iteration: 0.0054 + matvec products: 0.0053 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/84.375_9.375/CrossSec-Y b/examples/EELS-sphere/scan/84.375_9.375/CrossSec-Y new file mode 100644 index 00000000..e2081bcb --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_9.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.22837371e-24 +Qext = 3.490615795e-28 +Cabs = 5.770053458e-24 +Qabs = 3.233755821e-28 +Cenh = 6.2283737095E-24 +Crad = 4.5832025199E-25 + +EELS and Cathodoluminescence + +Peels = 1.2458247873E-02 +Pcl = 9.1675091619E-04 diff --git a/examples/EELS-sphere/scan/84.375_9.375/log b/examples/EELS-sphere/scan/84.375_9.375/log new file mode 100644 index 00000000..a4ebd8cf --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_9.375/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/84.375_9.375 -beam electron 100 84.375 9.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (84.375,9.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.4596282489E-01 + progress = 0.054037 +RE_002 = 9.5908638236E-01 - progress =-0.013873 +RE_003 = 9.6661909997E-01 - progress =-0.007854 +RE_004 = 1.0211020414E+00 - progress =-0.056364 +RE_005 = 9.5589875286E-01 -+ progress = 0.063856 +RE_006 = 9.0538141334E-01 + progress = 0.052848 +RE_007 = 8.4446212612E-01 + progress = 0.067286 +RE_008 = 8.3014694333E-01 + progress = 0.016952 +RE_009 = 7.6631662894E-01 + progress = 0.076890 +RE_010 = 7.4207740953E-01 + progress = 0.031631 +RE_011 = 7.2224911483E-01 + progress = 0.026720 +RE_012 = 6.4917205461E-01 + progress = 0.101180 +RE_013 = 6.4017210163E-01 + progress = 0.013864 +RE_014 = 5.8626250115E-01 + progress = 0.084211 +RE_015 = 5.8092041432E-01 + progress = 0.009112 +RE_016 = 5.5557580035E-01 + progress = 0.043628 +RE_017 = 5.4030029900E-01 + progress = 0.027495 +RE_018 = 4.8581720396E-01 + progress = 0.100839 +RE_019 = 4.4057191663E-01 + progress = 0.093132 +RE_020 = 3.5141849997E-01 + progress = 0.202358 +RE_021 = 2.8697071400E-01 + progress = 0.183393 +RE_022 = 2.7164455998E-01 + progress = 0.053407 +RE_023 = 2.0993391337E-01 + progress = 0.227174 +RE_024 = 2.0648259268E-01 + progress = 0.016440 +RE_025 = 1.7405335006E-01 + progress = 0.157056 +RE_026 = 1.6589143859E-01 + progress = 0.046893 +RE_027 = 1.3152506761E-01 + progress = 0.207162 +RE_028 = 1.2489548672E-01 + progress = 0.050405 +RE_029 = 1.2289702639E-01 + progress = 0.016001 +RE_030 = 1.1405377397E-01 + progress = 0.071957 +RE_031 = 1.1506425653E-01 - progress =-0.008860 +RE_032 = 1.0163897821E-01 + progress = 0.116676 +RE_033 = 9.4688838999E-02 + progress = 0.068381 +RE_034 = 8.0407689431E-02 + progress = 0.150822 +RE_035 = 7.4720168205E-02 + progress = 0.070734 +RE_036 = 7.2612751964E-02 + progress = 0.028204 +RE_037 = 5.9848982147E-02 + progress = 0.175779 +RE_038 = 5.4205771681E-02 + progress = 0.094291 +RE_039 = 5.0753035277E-02 + progress = 0.063697 +RE_040 = 4.9881625280E-02 + progress = 0.017170 +RE_041 = 4.3430691492E-02 + progress = 0.129325 +RE_042 = 4.2805273588E-02 + progress = 0.014400 +RE_043 = 4.0458999090E-02 + progress = 0.054813 +RE_044 = 3.8966266992E-02 + progress = 0.036895 +RE_045 = 3.8760256414E-02 + progress = 0.005287 +RE_046 = 3.8177223322E-02 + progress = 0.015042 +RE_047 = 3.8148136386E-02 + progress = 0.000762 +RE_048 = 3.4966464778E-02 + progress = 0.083403 +RE_049 = 3.4418951299E-02 + progress = 0.015658 +RE_050 = 2.6863471254E-02 + progress = 0.219515 +RE_051 = 2.4417681231E-02 + progress = 0.091045 +RE_052 = 2.1880233708E-02 + progress = 0.103918 +RE_053 = 1.6661691593E-02 + progress = 0.238505 +RE_054 = 1.6209272243E-02 + progress = 0.027153 +RE_055 = 1.2847573482E-02 + progress = 0.207394 +RE_056 = 1.1916324400E-02 + progress = 0.072484 +RE_057 = 8.6864898838E-03 + progress = 0.271043 +RE_058 = 8.3912363870E-03 + progress = 0.033990 +RE_059 = 7.5596428763E-03 + progress = 0.099103 +RE_060 = 6.6138022957E-03 + progress = 0.125117 +RE_061 = 5.1178976172E-03 + progress = 0.226179 +RE_062 = 4.8806246191E-03 + progress = 0.046361 +RE_063 = 4.1362644450E-03 + progress = 0.152513 +RE_064 = 3.7361215029E-03 + progress = 0.096740 +RE_065 = 3.3763581054E-03 + progress = 0.096293 +RE_066 = 3.1945209984E-03 + progress = 0.053856 +RE_067 = 3.0714034524E-03 + progress = 0.038540 +RE_068 = 2.7262473105E-03 + progress = 0.112377 +RE_069 = 2.7106945645E-03 + progress = 0.005705 +RE_070 = 2.2807343839E-03 + progress = 0.158616 +RE_071 = 1.9502001288E-03 + progress = 0.144924 +RE_072 = 1.7524940931E-03 + progress = 0.101377 +RE_073 = 1.4932077204E-03 + progress = 0.147953 +RE_074 = 1.4128916237E-03 + progress = 0.053788 +RE_075 = 1.0570101113E-03 + progress = 0.251882 +RE_076 = 1.0543156367E-03 + progress = 0.002549 +RE_077 = 9.2945961259E-04 + progress = 0.118424 +RE_078 = 9.8213265543E-04 - progress =-0.056671 +RE_079 = 9.0355142498E-04 + progress = 0.080011 +RE_080 = 9.2899275034E-04 - progress =-0.028157 +RE_081 = 9.4558079371E-04 - progress =-0.017856 +RE_082 = 8.7249781417E-04 + progress = 0.077289 +RE_083 = 8.8961955428E-04 - progress =-0.019624 +RE_084 = 8.1171229878E-04 + progress = 0.087574 +RE_085 = 7.3037312356E-04 + progress = 0.100207 +RE_086 = 6.5142526993E-04 + progress = 0.108092 +RE_087 = 4.7221145026E-04 + progress = 0.275110 +RE_088 = 4.4072092998E-04 + progress = 0.066687 +RE_089 = 3.5517947644E-04 + progress = 0.194094 +RE_090 = 3.0334724506E-04 + progress = 0.145933 +RE_091 = 2.7983394025E-04 + progress = 0.077513 +RE_092 = 2.6740021294E-04 + progress = 0.044433 +RE_093 = 2.5070587051E-04 + progress = 0.062432 +RE_094 = 2.2557213266E-04 + progress = 0.100252 +RE_095 = 1.8520636588E-04 + progress = 0.178948 +RE_096 = 1.6512372655E-04 + progress = 0.108434 +RE_097 = 1.4810609120E-04 + progress = 0.103060 +RE_098 = 1.0980029992E-04 + progress = 0.258638 +RE_099 = 1.0389185491E-04 + progress = 0.053811 +RE_100 = 7.8078602014E-05 + progress = 0.248463 +RE_101 = 7.5893255076E-05 + progress = 0.027989 +RE_102 = 7.5278597093E-05 + progress = 0.008099 +RE_103 = 7.1149680974E-05 + progress = 0.054848 +RE_104 = 5.7551685115E-05 + progress = 0.191118 +RE_105 = 5.1769654805E-05 + progress = 0.100467 +RE_106 = 4.8973293265E-05 + progress = 0.054015 +RE_107 = 4.6276582280E-05 + progress = 0.055065 +RE_108 = 3.4483672512E-05 + progress = 0.254835 +RE_109 = 3.0057123467E-05 + progress = 0.128367 +RE_110 = 2.6801301732E-05 + progress = 0.108321 +RE_111 = 2.2119830506E-05 + progress = 0.174673 +RE_112 = 1.9850308603E-05 + progress = 0.102601 +RE_113 = 1.9093480821E-05 + progress = 0.038127 +RE_114 = 1.7598308128E-05 + progress = 0.078308 +RE_115 = 1.6261483621E-05 + progress = 0.075963 +RE_116 = 1.3730059991E-05 + progress = 0.155670 +RE_117 = 1.2715092715E-05 + progress = 0.073923 +RE_118 = 1.2006294067E-05 + progress = 0.055745 +RE_119 = 1.1885965758E-05 + progress = 0.010022 +RE_120 = 1.1951422188E-05 - progress =-0.005507 +RE_121 = 1.1971516481E-05 - progress =-0.001681 +RE_122 = 1.0707514126E-05 + progress = 0.105584 +RE_123 = 9.4746924987E-06 + progress = 0.115136 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4844 +--Everything below is processor times-- +Total time: 0.4783 + Initialization time: 0.1315 + init interaction: 0.0000 + init Dmatrix: 0.0048 + FFT setup: 0.1258 + make particle: 0.0002 + Internal fields: 0.3460 + one solution: 0.3460 + matvec products: 0.3283 + incident beam: 0.0016 + init solver: 0.0050 + one iteration: 0.0036 + matvec products: 0.0034 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/84.375_93.75/CrossSec-Y b/examples/EELS-sphere/scan/84.375_93.75/CrossSec-Y new file mode 100644 index 00000000..baf85034 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_93.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.630902094e-25 +Qext = 9.140191124e-30 +Cabs = 1.444043687e-25 +Qabs = 8.092966058e-30 +Cenh = 1.6309020941E-25 +Crad = 1.8685840707E-26 + +EELS and Cathodoluminescence + +Peels = 3.2621970827E-04 +Pcl = 3.7376182950E-05 diff --git a/examples/EELS-sphere/scan/84.375_93.75/log b/examples/EELS-sphere/scan/84.375_93.75/log new file mode 100644 index 00000000..7be22219 --- /dev/null +++ b/examples/EELS-sphere/scan/84.375_93.75/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/84.375_93.75 -beam electron 100 84.375 93.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (84.375,93.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8815750135E-01 + progress = 0.211842 +RE_002 = 7.5082072524E-01 + progress = 0.047372 +RE_003 = 7.1511293876E-01 + progress = 0.047558 +RE_004 = 6.7996393544E-01 + progress = 0.049152 +RE_005 = 6.9474172483E-01 - progress =-0.021733 +RE_006 = 6.4943049114E-01 + progress = 0.065220 +RE_007 = 6.3022606346E-01 + progress = 0.029571 +RE_008 = 6.2988458117E-01 + progress = 0.000542 +RE_009 = 6.2800205770E-01 + progress = 0.002989 +RE_010 = 6.2426250832E-01 + progress = 0.005955 +RE_011 = 6.1201127428E-01 + progress = 0.019625 +RE_012 = 6.1913671369E-01 - progress =-0.011643 +RE_013 = 6.1985176360E-01 - progress =-0.001155 +RE_014 = 6.2186183985E-01 - progress =-0.003243 +RE_015 = 5.0462905837E-01 + progress = 0.188519 +RE_016 = 4.5332960791E-01 + progress = 0.101658 +RE_017 = 3.9320997479E-01 + progress = 0.132618 +RE_018 = 3.4172029561E-01 + progress = 0.130947 +RE_019 = 2.9110460025E-01 + progress = 0.148120 +RE_020 = 2.9446963592E-01 - progress =-0.011560 +RE_021 = 2.2640300052E-01 + progress = 0.231150 +RE_022 = 2.0858322803E-01 + progress = 0.078708 +RE_023 = 1.9102506219E-01 + progress = 0.084178 +RE_024 = 1.4101277584E-01 + progress = 0.261810 +RE_025 = 1.4111525137E-01 - progress =-0.000727 +RE_026 = 1.2875519283E-01 + progress = 0.087588 +RE_027 = 1.1434898075E-01 + progress = 0.111888 +RE_028 = 7.7072921696E-02 + progress = 0.325985 +RE_029 = 7.4666724697E-02 + progress = 0.031220 +RE_030 = 6.8848860913E-02 + progress = 0.077918 +RE_031 = 6.8979175591E-02 - progress =-0.001893 +RE_032 = 6.7236332595E-02 + progress = 0.025266 +RE_033 = 6.2982586796E-02 + progress = 0.063266 +RE_034 = 6.1407836238E-02 + progress = 0.025003 +RE_035 = 6.1235769636E-02 + progress = 0.002802 +RE_036 = 4.8886784210E-02 + progress = 0.201663 +RE_037 = 4.6355334472E-02 + progress = 0.051782 +RE_038 = 4.7461022323E-02 - progress =-0.023852 +RE_039 = 4.0641605781E-02 + progress = 0.143685 +RE_040 = 3.4246018159E-02 + progress = 0.157366 +RE_041 = 2.5918552738E-02 + progress = 0.243166 +RE_042 = 2.3764171745E-02 + progress = 0.083121 +RE_043 = 2.0423659216E-02 + progress = 0.140569 +RE_044 = 1.7090487880E-02 + progress = 0.163201 +RE_045 = 1.6797928449E-02 + progress = 0.017118 +RE_046 = 1.7062858214E-02 - progress =-0.015772 +RE_047 = 1.7689995513E-02 - progress =-0.036755 +RE_048 = 1.7476655276E-02 -+ progress = 0.012060 +RE_049 = 1.7700999715E-02 - progress =-0.012837 +RE_050 = 1.7629764786E-02 -+ progress = 0.004024 +RE_051 = 1.7693201720E-02 - progress =-0.003598 +RE_052 = 1.7798960792E-02 - progress =-0.005977 +RE_053 = 1.6920029014E-02 -+ progress = 0.049381 +RE_054 = 1.3253756864E-02 + progress = 0.216682 +RE_055 = 1.2679744296E-02 + progress = 0.043309 +RE_056 = 1.1979012170E-02 + progress = 0.055264 +RE_057 = 9.8414084488E-03 + progress = 0.178446 +RE_058 = 7.9151477906E-03 + progress = 0.195730 +RE_059 = 6.7223554932E-03 + progress = 0.150697 +RE_060 = 4.8642183048E-03 + progress = 0.276412 +RE_061 = 4.2825702199E-03 + progress = 0.119577 +RE_062 = 3.9116310570E-03 + progress = 0.086616 +RE_063 = 3.9956582079E-03 - progress =-0.021481 +RE_064 = 4.0316107546E-03 - progress =-0.008998 +RE_065 = 4.0563111340E-03 - progress =-0.006127 +RE_066 = 4.0101311479E-03 -+ progress = 0.011385 +RE_067 = 3.8849938849E-03 + progress = 0.031205 +RE_068 = 3.5439288222E-03 + progress = 0.087790 +RE_069 = 2.3669988659E-03 + progress = 0.332098 +RE_070 = 2.3181558478E-03 + progress = 0.020635 +RE_071 = 1.4346754461E-03 + progress = 0.381113 +RE_072 = 1.4647095400E-03 - progress =-0.020934 +RE_073 = 1.2143744765E-03 + progress = 0.170911 +RE_074 = 1.0027242709E-03 + progress = 0.174287 +RE_075 = 8.6487989925E-04 + progress = 0.137470 +RE_076 = 7.5193096274E-04 + progress = 0.130595 +RE_077 = 7.6028757330E-04 - progress =-0.011114 +RE_078 = 7.6091518377E-04 - progress =-0.000825 +RE_079 = 7.4067041651E-04 + progress = 0.026606 +RE_080 = 7.4895413464E-04 - progress =-0.011184 +RE_081 = 7.3918033743E-04 + progress = 0.013050 +RE_082 = 7.4224776419E-04 - progress =-0.004150 +RE_083 = 7.3787697067E-04 + progress = 0.005889 +RE_084 = 6.7760577147E-04 + progress = 0.081682 +RE_085 = 6.4717478676E-04 + progress = 0.044910 +RE_086 = 5.0177368852E-04 + progress = 0.224671 +RE_087 = 2.9401182217E-04 + progress = 0.414055 +RE_088 = 2.6912521753E-04 + progress = 0.084645 +RE_089 = 2.4200793468E-04 + progress = 0.100761 +RE_090 = 2.1690696324E-04 + progress = 0.103720 +RE_091 = 1.7428358111E-04 + progress = 0.196505 +RE_092 = 1.5614896596E-04 + progress = 0.104052 +RE_093 = 1.3751150810E-04 + progress = 0.119357 +RE_094 = 1.2965898718E-04 + progress = 0.057104 +RE_095 = 1.2025435124E-04 + progress = 0.072534 +RE_096 = 1.1055225359E-04 + progress = 0.080680 +RE_097 = 9.9753202573E-05 + progress = 0.097683 +RE_098 = 9.7868112910E-05 + progress = 0.018898 +RE_099 = 8.6222059359E-05 + progress = 0.118997 +RE_100 = 8.3269242193E-05 + progress = 0.034247 +RE_101 = 8.4686005302E-05 - progress =-0.017014 +RE_102 = 7.7517168184E-05 + progress = 0.084652 +RE_103 = 7.5124361651E-05 + progress = 0.030868 +RE_104 = 7.0278337285E-05 + progress = 0.064507 +RE_105 = 6.8815680590E-05 + progress = 0.020812 +RE_106 = 6.9085465876E-05 - progress =-0.003920 +RE_107 = 6.5535802399E-05 + progress = 0.051381 +RE_108 = 5.9791084076E-05 + progress = 0.087658 +RE_109 = 4.0603436875E-05 + progress = 0.320912 +RE_110 = 3.8362370978E-05 + progress = 0.055194 +RE_111 = 2.8412125152E-05 + progress = 0.259375 +RE_112 = 2.1625210166E-05 + progress = 0.238874 +RE_113 = 1.8817273514E-05 + progress = 0.129846 +RE_114 = 1.6582281749E-05 + progress = 0.118773 +RE_115 = 1.5790747959E-05 + progress = 0.047734 +RE_116 = 1.4803438864E-05 + progress = 0.062525 +RE_117 = 1.4714011534E-05 + progress = 0.006041 +RE_118 = 1.4544859208E-05 + progress = 0.011496 +RE_119 = 1.4162559134E-05 + progress = 0.026284 +RE_120 = 1.4163520262E-05 - progress =-0.000068 +RE_121 = 1.4221120561E-05 - progress =-0.004067 +RE_122 = 1.4203938304E-05 -+ progress = 0.001208 +RE_123 = 1.2590805814E-05 + progress = 0.113569 +RE_124 = 1.1963963473E-05 + progress = 0.049786 +RE_125 = 9.4179483249E-06 + progress = 0.212807 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4716 +--Everything below is processor times-- +Total time: 0.4662 + Initialization time: 0.0944 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.0872 + make particle: 0.0002 + Internal fields: 0.3712 + one solution: 0.3712 + matvec products: 0.3515 + incident beam: 0.0018 + init solver: 0.0038 + one iteration: 0.0021 + matvec products: 0.0020 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/9.375_0.0/CrossSec-Y b/examples/EELS-sphere/scan/9.375_0.0/CrossSec-Y new file mode 100644 index 00000000..83c4b777 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_0.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.389552463e-23 +Qext = 7.787576664e-28 +Cabs = 1.319167796e-23 +Qabs = 7.393114412e-28 +Cenh = 1.3895524631E-23 +Crad = 7.0384667515E-25 + +EELS and Cathodoluminescence + +Peels = 2.7794396780E-02 +Pcl = 1.4078629114E-03 diff --git a/examples/EELS-sphere/scan/9.375_0.0/log b/examples/EELS-sphere/scan/9.375_0.0/log new file mode 100644 index 00000000..a4c37c78 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_0.0/log @@ -0,0 +1,185 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/9.375_0.0 -beam electron 100 9.375 0.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (9.375,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 3.8744144437E-01 + progress = 0.612559 +RE_002 = 3.5248038436E-01 + progress = 0.090236 +RE_003 = 3.7473895068E-01 - progress =-0.063148 +RE_004 = 3.9540441442E-01 - progress =-0.055146 +RE_005 = 3.1556835707E-01 + progress = 0.201910 +RE_006 = 3.1248139394E-01 + progress = 0.009782 +RE_007 = 3.1275020957E-01 - progress =-0.000860 +RE_008 = 3.1256441431E-01 -+ progress = 0.000594 +RE_009 = 2.3115573110E-01 + progress = 0.260454 +RE_010 = 1.9410521116E-01 + progress = 0.160284 +RE_011 = 1.8926394461E-01 + progress = 0.024941 +RE_012 = 1.7629494774E-01 + progress = 0.068523 +RE_013 = 1.7549166642E-01 + progress = 0.004556 +RE_014 = 1.7909894247E-01 - progress =-0.020555 +RE_015 = 1.3655813985E-01 + progress = 0.237527 +RE_016 = 1.3359465615E-01 + progress = 0.021701 +RE_017 = 1.3301428463E-01 + progress = 0.004344 +RE_018 = 1.1311451693E-01 + progress = 0.149606 +RE_019 = 1.0285437736E-01 + progress = 0.090706 +RE_020 = 9.1260552731E-02 + progress = 0.112721 +RE_021 = 7.0829115783E-02 + progress = 0.223880 +RE_022 = 6.8155948078E-02 + progress = 0.037741 +RE_023 = 6.5567666658E-02 + progress = 0.037976 +RE_024 = 6.0797979773E-02 + progress = 0.072744 +RE_025 = 5.4299956636E-02 + progress = 0.106879 +RE_026 = 5.2125520752E-02 + progress = 0.040045 +RE_027 = 5.0352358967E-02 + progress = 0.034017 +RE_028 = 4.4296697541E-02 + progress = 0.120266 +RE_029 = 3.8967614407E-02 + progress = 0.120304 +RE_030 = 3.8935000928E-02 + progress = 0.000837 +RE_031 = 3.9300342875E-02 - progress =-0.009383 +RE_032 = 3.6269791677E-02 + progress = 0.077113 +RE_033 = 3.3858428969E-02 + progress = 0.066484 +RE_034 = 2.9822517692E-02 + progress = 0.119200 +RE_035 = 2.6499860727E-02 + progress = 0.111414 +RE_036 = 2.5747826976E-02 + progress = 0.028379 +RE_037 = 2.3432143423E-02 + progress = 0.089937 +RE_038 = 1.7319948802E-02 + progress = 0.260847 +RE_039 = 1.3566371291E-02 + progress = 0.216720 +RE_040 = 1.0862387006E-02 + progress = 0.199315 +RE_041 = 1.0444966602E-02 + progress = 0.038428 +RE_042 = 9.8599466022E-03 + progress = 0.056010 +RE_043 = 1.0452983817E-02 - progress =-0.060146 +RE_044 = 1.1335191326E-02 - progress =-0.084398 +RE_045 = 1.1480424470E-02 - progress =-0.012813 +RE_046 = 1.0057071054E-02 -+ progress = 0.123981 +RE_047 = 9.3856935431E-03 + progress = 0.066757 +RE_048 = 7.1208406848E-03 + progress = 0.241309 +RE_049 = 6.7745284488E-03 + progress = 0.048634 +RE_050 = 6.3924304778E-03 + progress = 0.056402 +RE_051 = 5.2345613064E-03 + progress = 0.181131 +RE_052 = 4.8452115213E-03 + progress = 0.074381 +RE_053 = 4.1532453657E-03 + progress = 0.142814 +RE_054 = 3.7926589546E-03 + progress = 0.086820 +RE_055 = 3.7182241566E-03 + progress = 0.019626 +RE_056 = 3.5531076171E-03 + progress = 0.044407 +RE_057 = 3.6402607543E-03 - progress =-0.024529 +RE_058 = 3.3874967726E-03 + progress = 0.069436 +RE_059 = 3.3425917074E-03 + progress = 0.013256 +RE_060 = 2.7321891373E-03 + progress = 0.182614 +RE_061 = 2.5620686587E-03 + progress = 0.062265 +RE_062 = 2.3807670123E-03 + progress = 0.070764 +RE_063 = 2.2991309443E-03 + progress = 0.034290 +RE_064 = 2.3157016849E-03 - progress =-0.007207 +RE_065 = 2.2975775986E-03 + progress = 0.007827 +RE_066 = 2.3552812087E-03 - progress =-0.025115 +RE_067 = 2.2130603623E-03 + progress = 0.060384 +RE_068 = 2.0831804726E-03 + progress = 0.058688 +RE_069 = 1.9173649222E-03 + progress = 0.079597 +RE_070 = 1.7237872952E-03 + progress = 0.100960 +RE_071 = 1.6459920259E-03 + progress = 0.045130 +RE_072 = 1.4254977818E-03 + progress = 0.133958 +RE_073 = 1.4053690276E-03 + progress = 0.014121 +RE_074 = 1.3745339613E-03 + progress = 0.021941 +RE_075 = 1.3353852316E-03 + progress = 0.028481 +RE_076 = 1.3274030116E-03 + progress = 0.005977 +RE_077 = 9.6591631792E-04 + progress = 0.272326 +RE_078 = 8.4628875568E-04 + progress = 0.123849 +RE_079 = 7.7554281279E-04 + progress = 0.083596 +RE_080 = 5.7818032764E-04 + progress = 0.254483 +RE_081 = 5.4097274159E-04 + progress = 0.064353 +RE_082 = 4.2663867107E-04 + progress = 0.211349 +RE_083 = 3.7029166500E-04 + progress = 0.132072 +RE_084 = 3.5958985066E-04 + progress = 0.028901 +RE_085 = 3.2853715941E-04 + progress = 0.086356 +RE_086 = 2.7517456124E-04 + progress = 0.162425 +RE_087 = 2.5702375464E-04 + progress = 0.065961 +RE_088 = 2.1142825880E-04 + progress = 0.177398 +RE_089 = 1.9336567075E-04 + progress = 0.085431 +RE_090 = 1.8498482279E-04 + progress = 0.043342 +RE_091 = 1.7404663803E-04 + progress = 0.059130 +RE_092 = 1.6624397465E-04 + progress = 0.044831 +RE_093 = 1.6344000279E-04 + progress = 0.016867 +RE_094 = 1.4581022346E-04 + progress = 0.107867 +RE_095 = 1.3423735270E-04 + progress = 0.079369 +RE_096 = 1.3571414652E-04 - progress =-0.011001 +RE_097 = 1.2995554118E-04 + progress = 0.042432 +RE_098 = 1.2416964482E-04 + progress = 0.044522 +RE_099 = 1.2214466967E-04 + progress = 0.016308 +RE_100 = 1.2122359699E-04 + progress = 0.007541 +RE_101 = 9.2092415412E-05 + progress = 0.240309 +RE_102 = 8.3037688858E-05 + progress = 0.098322 +RE_103 = 7.2198537441E-05 + progress = 0.130533 +RE_104 = 6.5244995083E-05 + progress = 0.096311 +RE_105 = 4.1599241100E-05 + progress = 0.362415 +RE_106 = 3.9168499759E-05 + progress = 0.058432 +RE_107 = 3.8474711300E-05 + progress = 0.017713 +RE_108 = 3.8345588565E-05 + progress = 0.003356 +RE_109 = 3.7247315956E-05 + progress = 0.028641 +RE_110 = 3.6303457958E-05 + progress = 0.025340 +RE_111 = 3.4539404712E-05 + progress = 0.048592 +RE_112 = 3.0820516426E-05 + progress = 0.107671 +RE_113 = 2.6165527529E-05 + progress = 0.151035 +RE_114 = 2.1651605651E-05 + progress = 0.172514 +RE_115 = 1.9722958491E-05 + progress = 0.089076 +RE_116 = 1.9745050922E-05 - progress =-0.001120 +RE_117 = 1.8887236270E-05 + progress = 0.043445 +RE_118 = 1.5279295813E-05 + progress = 0.191025 +RE_119 = 1.1338910076E-05 + progress = 0.257891 +RE_120 = 1.0960744704E-05 + progress = 0.033351 +RE_121 = 1.0239980892E-05 + progress = 0.065759 +RE_122 = 8.3431812728E-06 + progress = 0.185235 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 122 +Total number of matrix-vector products: 122 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5201 +--Everything below is processor times-- +Total time: 0.5000 + Initialization time: 0.1253 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.1174 + make particle: 0.0002 + Internal fields: 0.3738 + one solution: 0.3738 + matvec products: 0.3544 + incident beam: 0.0014 + init solver: 0.0035 + one iteration: 0.0035 + matvec products: 0.0034 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/9.375_103.125/CrossSec-Y b/examples/EELS-sphere/scan/9.375_103.125/CrossSec-Y new file mode 100644 index 00000000..bfe97f84 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_103.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.196355641e-24 +Qext = 6.704828729e-29 +Cabs = 1.082340362e-24 +Qabs = 6.065844054e-29 +Cenh = 1.1963556414E-24 +Crad = 1.1401527937E-25 + +EELS and Cathodoluminescence + +Peels = 2.3929994924E-03 +Pcl = 2.2805802572E-04 diff --git a/examples/EELS-sphere/scan/9.375_103.125/log b/examples/EELS-sphere/scan/9.375_103.125/log new file mode 100644 index 00000000..ffe050fe --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_103.125/log @@ -0,0 +1,191 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/9.375_103.125 -beam electron 100 9.375 103.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (9.375,103.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.8098771268E-01 + progress = 0.119012 +RE_002 = 8.9431149462E-01 - progress =-0.015124 +RE_003 = 9.2978427942E-01 - progress =-0.039665 +RE_004 = 9.6277014393E-01 - progress =-0.035477 +RE_005 = 8.5455891975E-01 + progress = 0.112396 +RE_006 = 8.3121774095E-01 + progress = 0.027314 +RE_007 = 7.7454650022E-01 + progress = 0.068179 +RE_008 = 7.6893434377E-01 + progress = 0.007246 +RE_009 = 7.1334475730E-01 + progress = 0.072294 +RE_010 = 6.9256189069E-01 + progress = 0.029134 +RE_011 = 6.3459049601E-01 + progress = 0.083706 +RE_012 = 5.8756942828E-01 + progress = 0.074097 +RE_013 = 5.7309317580E-01 + progress = 0.024638 +RE_014 = 4.8287832912E-01 + progress = 0.157417 +RE_015 = 4.6825103901E-01 + progress = 0.030292 +RE_016 = 4.2536135428E-01 + progress = 0.091595 +RE_017 = 4.1891495998E-01 + progress = 0.015155 +RE_018 = 3.1859556969E-01 + progress = 0.239474 +RE_019 = 3.1717698959E-01 + progress = 0.004453 +RE_020 = 3.1944555011E-01 - progress =-0.007152 +RE_021 = 2.9607888055E-01 + progress = 0.073148 +RE_022 = 2.8732831875E-01 + progress = 0.029555 +RE_023 = 2.5668130910E-01 + progress = 0.106662 +RE_024 = 2.4842195214E-01 + progress = 0.032177 +RE_025 = 2.2605328887E-01 + progress = 0.090043 +RE_026 = 2.1215161827E-01 + progress = 0.061497 +RE_027 = 1.8001590359E-01 + progress = 0.151475 +RE_028 = 1.8157965878E-01 - progress =-0.008687 +RE_029 = 1.8308480101E-01 - progress =-0.008289 +RE_030 = 1.4996284604E-01 + progress = 0.180910 +RE_031 = 1.3507466058E-01 + progress = 0.099279 +RE_032 = 1.0313735056E-01 + progress = 0.236442 +RE_033 = 9.5873579549E-02 + progress = 0.070428 +RE_034 = 7.4035800176E-02 + progress = 0.227777 +RE_035 = 7.5784437894E-02 - progress =-0.023619 +RE_036 = 6.1482353478E-02 + progress = 0.188721 +RE_037 = 6.0032150640E-02 + progress = 0.023587 +RE_038 = 6.0363372398E-02 - progress =-0.005517 +RE_039 = 5.9966919402E-02 + progress = 0.006568 +RE_040 = 6.0795971916E-02 - progress =-0.013825 +RE_041 = 5.9496370449E-02 + progress = 0.021376 +RE_042 = 5.6162046318E-02 + progress = 0.056042 +RE_043 = 5.5330883999E-02 + progress = 0.014799 +RE_044 = 4.5476289532E-02 + progress = 0.178103 +RE_045 = 4.2012901419E-02 + progress = 0.076158 +RE_046 = 3.6322121093E-02 + progress = 0.135453 +RE_047 = 3.2210807873E-02 + progress = 0.113190 +RE_048 = 2.5107336629E-02 + progress = 0.220531 +RE_049 = 2.1915582888E-02 + progress = 0.127124 +RE_050 = 1.9087624109E-02 + progress = 0.129039 +RE_051 = 1.7769544516E-02 + progress = 0.069054 +RE_052 = 1.5644973707E-02 + progress = 0.119562 +RE_053 = 1.2687072653E-02 + progress = 0.189064 +RE_054 = 1.1529396920E-02 + progress = 0.091248 +RE_055 = 1.0002652112E-02 + progress = 0.132422 +RE_056 = 9.3057461211E-03 + progress = 0.069672 +RE_057 = 9.0483830234E-03 + progress = 0.027656 +RE_058 = 8.5578769945E-03 + progress = 0.054209 +RE_059 = 8.5823803041E-03 - progress =-0.002863 +RE_060 = 8.7744048234E-03 - progress =-0.022374 +RE_061 = 8.8871081483E-03 - progress =-0.012845 +RE_062 = 8.7842706784E-03 -+ progress = 0.011572 +RE_063 = 8.8791341701E-03 - progress =-0.010799 +RE_064 = 7.3968911800E-03 + progress = 0.166936 +RE_065 = 6.2822042778E-03 + progress = 0.150697 +RE_066 = 3.6416042899E-03 + progress = 0.420330 +RE_067 = 2.9823982051E-03 + progress = 0.181021 +RE_068 = 1.8962650081E-03 + progress = 0.364181 +RE_069 = 1.6859596029E-03 + progress = 0.110905 +RE_070 = 1.4671936920E-03 + progress = 0.129758 +RE_071 = 1.3996413216E-03 + progress = 0.046042 +RE_072 = 1.1680977146E-03 + progress = 0.165431 +RE_073 = 1.1712469979E-03 - progress =-0.002696 +RE_074 = 1.0747798964E-03 + progress = 0.082363 +RE_075 = 1.0535776481E-03 + progress = 0.019727 +RE_076 = 9.1907875698E-04 + progress = 0.127659 +RE_077 = 8.7130845742E-04 + progress = 0.051976 +RE_078 = 7.6718072758E-04 + progress = 0.119507 +RE_079 = 7.6765392336E-04 - progress =-0.000617 +RE_080 = 6.8233410335E-04 + progress = 0.111144 +RE_081 = 6.7894934061E-04 + progress = 0.004961 +RE_082 = 5.4986104671E-04 + progress = 0.190129 +RE_083 = 5.6507122756E-04 - progress =-0.027662 +RE_084 = 5.3412768752E-04 + progress = 0.054760 +RE_085 = 5.1166199012E-04 + progress = 0.042061 +RE_086 = 5.1022222300E-04 + progress = 0.002814 +RE_087 = 4.7118434855E-04 + progress = 0.076512 +RE_088 = 4.7169378911E-04 - progress =-0.001081 +RE_089 = 3.3991270533E-04 + progress = 0.279378 +RE_090 = 3.3773845943E-04 + progress = 0.006396 +RE_091 = 1.9943628639E-04 + progress = 0.409495 +RE_092 = 1.7769000064E-04 + progress = 0.109039 +RE_093 = 1.5135236332E-04 + progress = 0.148222 +RE_094 = 1.3957572154E-04 + progress = 0.077809 +RE_095 = 1.2207470547E-04 + progress = 0.125387 +RE_096 = 1.1503706678E-04 + progress = 0.057650 +RE_097 = 1.0530498501E-04 + progress = 0.084600 +RE_098 = 1.0266579793E-04 + progress = 0.025062 +RE_099 = 9.8328983666E-05 + progress = 0.042242 +RE_100 = 9.4220969497E-05 + progress = 0.041778 +RE_101 = 9.3088162368E-05 + progress = 0.012023 +RE_102 = 8.5797058945E-05 + progress = 0.078325 +RE_103 = 8.6904478757E-05 - progress =-0.012907 +RE_104 = 6.6768045174E-05 + progress = 0.231708 +RE_105 = 6.0348841422E-05 + progress = 0.096142 +RE_106 = 5.1710032366E-05 + progress = 0.143148 +RE_107 = 5.2600145336E-05 - progress =-0.017214 +RE_108 = 4.5952922133E-05 + progress = 0.126373 +RE_109 = 4.2141304625E-05 + progress = 0.082946 +RE_110 = 3.7986093286E-05 + progress = 0.098602 +RE_111 = 3.3410178610E-05 + progress = 0.120463 +RE_112 = 3.1758869957E-05 + progress = 0.049425 +RE_113 = 2.8787811613E-05 + progress = 0.093551 +RE_114 = 2.3060987599E-05 + progress = 0.198932 +RE_115 = 1.9768648801E-05 + progress = 0.142767 +RE_116 = 1.7115638728E-05 + progress = 0.134203 +RE_117 = 1.6275728420E-05 + progress = 0.049073 +RE_118 = 1.4770616754E-05 + progress = 0.092476 +RE_119 = 1.4880425850E-05 - progress =-0.007434 +RE_120 = 1.4882584753E-05 - progress =-0.000145 +RE_121 = 1.4850079532E-05 -+ progress = 0.002184 +RE_122 = 1.4320687677E-05 + progress = 0.035649 +RE_123 = 1.4100027919E-05 + progress = 0.015408 +RE_124 = 1.4109570905E-05 - progress =-0.000677 +RE_125 = 1.3322540646E-05 + progress = 0.055780 +RE_126 = 1.2282865313E-05 + progress = 0.078039 +RE_127 = 1.0239076770E-05 + progress = 0.166393 +RE_128 = 9.6686061654E-06 + progress = 0.055715 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 128 +Total number of matrix-vector products: 128 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5364 +--Everything below is processor times-- +Total time: 0.5276 + Initialization time: 0.1319 + init interaction: 0.0000 + init Dmatrix: 0.0052 + FFT setup: 0.1259 + make particle: 0.0002 + Internal fields: 0.3947 + one solution: 0.3947 + matvec products: 0.3733 + incident beam: 0.0017 + init solver: 0.0039 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/9.375_18.75/CrossSec-Y b/examples/EELS-sphere/scan/9.375_18.75/CrossSec-Y new file mode 100644 index 00000000..a25780c9 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_18.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.209006367e-23 +Qext = 6.775728171e-28 +Cabs = 1.152547428e-23 +Qabs = 6.45931096e-28 +Cenh = 1.2090063669E-23 +Crad = 5.6458938883E-25 + +EELS and Cathodoluminescence + +Peels = 2.4183039909E-02 +Pcl = 1.1293147908E-03 diff --git a/examples/EELS-sphere/scan/9.375_18.75/log b/examples/EELS-sphere/scan/9.375_18.75/log new file mode 100644 index 00000000..e59570c7 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_18.75/log @@ -0,0 +1,181 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/9.375_18.75 -beam electron 100 9.375 18.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (9.375,18.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 4.0829404133E-01 + progress = 0.591706 +RE_002 = 3.7034065792E-01 + progress = 0.092956 +RE_003 = 3.8198038810E-01 - progress =-0.031430 +RE_004 = 3.7075130295E-01 -+ progress = 0.029397 +RE_005 = 3.7106757394E-01 - progress =-0.000853 +RE_006 = 3.8631995351E-01 - progress =-0.041104 +RE_007 = 3.4963239102E-01 + progress = 0.094967 +RE_008 = 2.9500283284E-01 + progress = 0.156249 +RE_009 = 2.3837785647E-01 + progress = 0.191947 +RE_010 = 2.2704692984E-01 + progress = 0.047533 +RE_011 = 2.0329226034E-01 + progress = 0.104624 +RE_012 = 2.0362678571E-01 - progress =-0.001646 +RE_013 = 1.7886308355E-01 + progress = 0.121613 +RE_014 = 1.7601177056E-01 + progress = 0.015941 +RE_015 = 1.3624146996E-01 + progress = 0.225953 +RE_016 = 1.2216345180E-01 + progress = 0.103331 +RE_017 = 1.2038295614E-01 + progress = 0.014575 +RE_018 = 1.0082058460E-01 + progress = 0.162501 +RE_019 = 9.6515939662E-02 + progress = 0.042696 +RE_020 = 8.2571364130E-02 + progress = 0.144480 +RE_021 = 7.9120142744E-02 + progress = 0.041797 +RE_022 = 7.5581916902E-02 + progress = 0.044720 +RE_023 = 7.1765034196E-02 + progress = 0.050500 +RE_024 = 6.4362616722E-02 + progress = 0.103148 +RE_025 = 5.3539536389E-02 + progress = 0.168158 +RE_026 = 5.2943669697E-02 + progress = 0.011129 +RE_027 = 4.5257519420E-02 + progress = 0.145176 +RE_028 = 4.2038007308E-02 + progress = 0.071138 +RE_029 = 2.8675694715E-02 + progress = 0.317863 +RE_030 = 2.9356898768E-02 - progress =-0.023755 +RE_031 = 2.8252585853E-02 + progress = 0.037617 +RE_032 = 2.8690681562E-02 - progress =-0.015506 +RE_033 = 2.9282157430E-02 - progress =-0.020616 +RE_034 = 2.3303292476E-02 + progress = 0.204181 +RE_035 = 2.0015372947E-02 + progress = 0.141092 +RE_036 = 1.9356789023E-02 + progress = 0.032904 +RE_037 = 1.6786870682E-02 + progress = 0.132766 +RE_038 = 1.5394199776E-02 + progress = 0.082962 +RE_039 = 1.4597001648E-02 + progress = 0.051786 +RE_040 = 1.3194727396E-02 + progress = 0.096066 +RE_041 = 1.3267091541E-02 - progress =-0.005484 +RE_042 = 1.3134745042E-02 + progress = 0.009976 +RE_043 = 1.0936325559E-02 + progress = 0.167374 +RE_044 = 1.0406061332E-02 + progress = 0.048487 +RE_045 = 9.6483123005E-03 + progress = 0.072818 +RE_046 = 9.1956911138E-03 + progress = 0.046912 +RE_047 = 9.0285757409E-03 + progress = 0.018173 +RE_048 = 7.8694899501E-03 + progress = 0.128380 +RE_049 = 7.9354421987E-03 - progress =-0.008381 +RE_050 = 7.2708653775E-03 + progress = 0.083748 +RE_051 = 6.8171978854E-03 + progress = 0.062395 +RE_052 = 6.7829178236E-03 + progress = 0.005028 +RE_053 = 6.6308217396E-03 + progress = 0.022423 +RE_054 = 6.2069607530E-03 + progress = 0.063923 +RE_055 = 5.8814266045E-03 + progress = 0.052447 +RE_056 = 5.7939877497E-03 + progress = 0.014867 +RE_057 = 5.4922126404E-03 + progress = 0.052084 +RE_058 = 5.5115943864E-03 - progress =-0.003529 +RE_059 = 5.4254545736E-03 + progress = 0.015629 +RE_060 = 5.4223803583E-03 + progress = 0.000567 +RE_061 = 3.9781424731E-03 + progress = 0.266348 +RE_062 = 3.5527477110E-03 + progress = 0.106933 +RE_063 = 3.4549617883E-03 + progress = 0.027524 +RE_064 = 3.3573231235E-03 + progress = 0.028260 +RE_065 = 3.2526227478E-03 + progress = 0.031186 +RE_066 = 2.7649743364E-03 + progress = 0.149925 +RE_067 = 2.2432202882E-03 + progress = 0.188701 +RE_068 = 1.8880602207E-03 + progress = 0.158326 +RE_069 = 1.7379739591E-03 + progress = 0.079492 +RE_070 = 1.6232284133E-03 + progress = 0.066023 +RE_071 = 1.5011817250E-03 + progress = 0.075188 +RE_072 = 1.5066897622E-03 - progress =-0.003669 +RE_073 = 1.4182080367E-03 + progress = 0.058726 +RE_074 = 8.6595918745E-04 + progress = 0.389399 +RE_075 = 7.9929516289E-04 + progress = 0.076983 +RE_076 = 8.1644466389E-04 - progress =-0.021456 +RE_077 = 7.5108017182E-04 + progress = 0.080060 +RE_078 = 5.6173016987E-04 + progress = 0.252104 +RE_079 = 5.5029266506E-04 + progress = 0.020361 +RE_080 = 5.3819219345E-04 + progress = 0.021989 +RE_081 = 5.4133440823E-04 - progress =-0.005838 +RE_082 = 5.2557565368E-04 + progress = 0.029111 +RE_083 = 5.0427709797E-04 + progress = 0.040524 +RE_084 = 5.1465491185E-04 - progress =-0.020580 +RE_085 = 4.6093667459E-04 + progress = 0.104377 +RE_086 = 4.1535094244E-04 + progress = 0.098898 +RE_087 = 4.0716028784E-04 + progress = 0.019720 +RE_088 = 3.6262157805E-04 + progress = 0.109389 +RE_089 = 3.5130759758E-04 + progress = 0.031201 +RE_090 = 3.3144807387E-04 + progress = 0.056530 +RE_091 = 2.7197833794E-04 + progress = 0.179424 +RE_092 = 2.6700498622E-04 + progress = 0.018286 +RE_093 = 2.1553045659E-04 + progress = 0.192785 +RE_094 = 2.0343651321E-04 + progress = 0.056112 +RE_095 = 1.4334112957E-04 + progress = 0.295401 +RE_096 = 1.2651363495E-04 + progress = 0.117395 +RE_097 = 1.0581916965E-04 + progress = 0.163575 +RE_098 = 9.1921651955E-05 + progress = 0.131333 +RE_099 = 8.4802178938E-05 + progress = 0.077452 +RE_100 = 7.8570143812E-05 + progress = 0.073489 +RE_101 = 6.8792044557E-05 + progress = 0.124451 +RE_102 = 6.3518762689E-05 + progress = 0.076655 +RE_103 = 5.9576741331E-05 + progress = 0.062061 +RE_104 = 5.8532967760E-05 + progress = 0.017520 +RE_105 = 5.6583112686E-05 + progress = 0.033312 +RE_106 = 4.7736128529E-05 + progress = 0.156354 +RE_107 = 4.5154618430E-05 + progress = 0.054079 +RE_108 = 3.6973126597E-05 + progress = 0.181188 +RE_109 = 3.5332885300E-05 + progress = 0.044363 +RE_110 = 2.6836979182E-05 + progress = 0.240453 +RE_111 = 2.1782124929E-05 + progress = 0.188354 +RE_112 = 2.0936442742E-05 + progress = 0.038825 +RE_113 = 2.0346235891E-05 + progress = 0.028190 +RE_114 = 2.0142361131E-05 + progress = 0.010020 +RE_115 = 2.0120397225E-05 + progress = 0.001090 +RE_116 = 1.8198603166E-05 + progress = 0.095515 +RE_117 = 1.1983885776E-05 + progress = 0.341494 +RE_118 = 9.7412439520E-06 + progress = 0.187138 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 118 +Total number of matrix-vector products: 118 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4733 +--Everything below is processor times-- +Total time: 0.4579 + Initialization time: 0.1190 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1116 + make particle: 0.0002 + Internal fields: 0.3381 + one solution: 0.3381 + matvec products: 0.3208 + incident beam: 0.0014 + init solver: 0.0039 + one iteration: 0.0038 + matvec products: 0.0037 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/9.375_28.125/CrossSec-Y b/examples/EELS-sphere/scan/9.375_28.125/CrossSec-Y new file mode 100644 index 00000000..61f08b99 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_28.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.020290825e-23 +Qext = 5.718095019e-28 +Cabs = 9.717706894e-24 +Qabs = 5.44616986e-28 +Cenh = 1.0202908249E-23 +Crad = 4.8520135446E-25 + +EELS and Cathodoluminescence + +Peels = 2.0408274441E-02 +Pcl = 9.7051959694E-04 diff --git a/examples/EELS-sphere/scan/9.375_28.125/log b/examples/EELS-sphere/scan/9.375_28.125/log new file mode 100644 index 00000000..1e6ec555 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_28.125/log @@ -0,0 +1,183 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/9.375_28.125 -beam electron 100 9.375 28.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (9.375,28.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 4.4603886560E-01 + progress = 0.553961 +RE_002 = 4.2439481171E-01 + progress = 0.048525 +RE_003 = 4.2666420292E-01 - progress =-0.005347 +RE_004 = 4.6264742870E-01 - progress =-0.084336 +RE_005 = 4.0670517472E-01 + progress = 0.120918 +RE_006 = 2.7474925963E-01 + progress = 0.324451 +RE_007 = 2.6582911911E-01 + progress = 0.032466 +RE_008 = 2.7625022961E-01 - progress =-0.039202 +RE_009 = 2.8980480705E-01 - progress =-0.049066 +RE_010 = 2.0190664633E-01 + progress = 0.303301 +RE_011 = 1.9303354185E-01 + progress = 0.043947 +RE_012 = 1.8600011395E-01 + progress = 0.036436 +RE_013 = 1.5631975300E-01 + progress = 0.159572 +RE_014 = 1.6585151872E-01 - progress =-0.060976 +RE_015 = 1.3817997000E-01 + progress = 0.166845 +RE_016 = 1.2052326307E-01 + progress = 0.127781 +RE_017 = 9.8779767948E-02 + progress = 0.180409 +RE_018 = 9.5626559735E-02 + progress = 0.031922 +RE_019 = 8.0159898752E-02 + progress = 0.161740 +RE_020 = 6.6311542994E-02 + progress = 0.172759 +RE_021 = 5.6612107714E-02 + progress = 0.146271 +RE_022 = 5.1325058664E-02 + progress = 0.093391 +RE_023 = 4.6925712656E-02 + progress = 0.085715 +RE_024 = 4.6858699392E-02 + progress = 0.001428 +RE_025 = 4.1059045777E-02 + progress = 0.123769 +RE_026 = 4.1324240792E-02 - progress =-0.006459 +RE_027 = 3.8484079412E-02 + progress = 0.068729 +RE_028 = 3.1991336632E-02 + progress = 0.168712 +RE_029 = 2.8406743095E-02 + progress = 0.112049 +RE_030 = 2.7897151860E-02 + progress = 0.017939 +RE_031 = 2.4682092385E-02 + progress = 0.115247 +RE_032 = 2.2088618976E-02 + progress = 0.105075 +RE_033 = 2.0526178013E-02 + progress = 0.070735 +RE_034 = 1.9814652595E-02 + progress = 0.034664 +RE_035 = 1.8712327284E-02 + progress = 0.055632 +RE_036 = 1.7135548322E-02 + progress = 0.084264 +RE_037 = 1.6567558770E-02 + progress = 0.033147 +RE_038 = 1.5791393803E-02 + progress = 0.046848 +RE_039 = 1.5511659699E-02 + progress = 0.017714 +RE_040 = 1.5187450454E-02 + progress = 0.020901 +RE_041 = 1.1741893066E-02 + progress = 0.226869 +RE_042 = 9.9727287622E-03 + progress = 0.150671 +RE_043 = 8.0502031253E-03 + progress = 0.192778 +RE_044 = 7.4209700369E-03 + progress = 0.078164 +RE_045 = 6.5215328183E-03 + progress = 0.121202 +RE_046 = 6.2218617157E-03 + progress = 0.045951 +RE_047 = 5.6832490346E-03 + progress = 0.086568 +RE_048 = 5.4375961342E-03 + progress = 0.043224 +RE_049 = 5.0645632700E-03 + progress = 0.068603 +RE_050 = 4.9494156826E-03 + progress = 0.022736 +RE_051 = 4.7633333467E-03 + progress = 0.037597 +RE_052 = 4.6961774244E-03 + progress = 0.014099 +RE_053 = 4.6568901296E-03 + progress = 0.008366 +RE_054 = 4.6568655688E-03 + progress = 0.000005 +RE_055 = 4.5425817609E-03 + progress = 0.024541 +RE_056 = 4.4817045989E-03 + progress = 0.013401 +RE_057 = 3.9863148654E-03 + progress = 0.110536 +RE_058 = 3.6497313916E-03 + progress = 0.084435 +RE_059 = 3.5763239285E-03 + progress = 0.020113 +RE_060 = 3.4249970818E-03 + progress = 0.042314 +RE_061 = 3.4087784612E-03 + progress = 0.004735 +RE_062 = 3.4238911143E-03 - progress =-0.004433 +RE_063 = 3.4385408749E-03 - progress =-0.004279 +RE_064 = 3.3269543044E-03 + progress = 0.032452 +RE_065 = 2.6880611348E-03 + progress = 0.192035 +RE_066 = 2.6974345371E-03 - progress =-0.003487 +RE_067 = 2.0100237302E-03 + progress = 0.254839 +RE_068 = 1.6443024417E-03 + progress = 0.181949 +RE_069 = 1.1164471874E-03 + progress = 0.321021 +RE_070 = 9.8866962291E-04 + progress = 0.114450 +RE_071 = 1.0097352536E-03 - progress =-0.021307 +RE_072 = 1.0323666656E-03 - progress =-0.022413 +RE_073 = 8.6398165258E-04 + progress = 0.163106 +RE_074 = 8.5290637359E-04 + progress = 0.012819 +RE_075 = 7.3936441269E-04 + progress = 0.133124 +RE_076 = 6.2389724383E-04 + progress = 0.156171 +RE_077 = 4.1665112485E-04 + progress = 0.332180 +RE_078 = 3.5313925670E-04 + progress = 0.152434 +RE_079 = 3.5091003939E-04 + progress = 0.006313 +RE_080 = 3.5248508697E-04 - progress =-0.004488 +RE_081 = 2.9717035608E-04 + progress = 0.156928 +RE_082 = 2.8212415299E-04 + progress = 0.050632 +RE_083 = 2.4229825294E-04 + progress = 0.141164 +RE_084 = 1.9552057987E-04 + progress = 0.193058 +RE_085 = 1.9710386732E-04 - progress =-0.008098 +RE_086 = 1.8017385440E-04 + progress = 0.085894 +RE_087 = 1.5035893650E-04 + progress = 0.165479 +RE_088 = 1.3462795002E-04 + progress = 0.104623 +RE_089 = 1.3051106244E-04 + progress = 0.030580 +RE_090 = 9.8050326535E-05 + progress = 0.248720 +RE_091 = 7.9911040520E-05 + progress = 0.185000 +RE_092 = 6.6623163768E-05 + progress = 0.166283 +RE_093 = 6.1183046749E-05 + progress = 0.081655 +RE_094 = 5.3953847910E-05 + progress = 0.118157 +RE_095 = 4.6406919260E-05 + progress = 0.139877 +RE_096 = 4.5728186198E-05 + progress = 0.014626 +RE_097 = 4.1589155740E-05 + progress = 0.090514 +RE_098 = 4.4415953546E-05 - progress =-0.067970 +RE_099 = 4.4476136785E-05 - progress =-0.001355 +RE_100 = 4.6721291511E-05 - progress =-0.050480 +RE_101 = 3.7780827854E-05 + progress = 0.191357 +RE_102 = 3.5424277195E-05 + progress = 0.062374 +RE_103 = 3.0540011573E-05 + progress = 0.137879 +RE_104 = 3.0350275776E-05 + progress = 0.006213 +RE_105 = 3.1165878716E-05 - progress =-0.026873 +RE_106 = 2.2549911137E-05 + progress = 0.276455 +RE_107 = 2.1136631392E-05 + progress = 0.062673 +RE_108 = 1.6720599607E-05 + progress = 0.208928 +RE_109 = 1.5485129760E-05 + progress = 0.073889 +RE_110 = 1.4412293438E-05 + progress = 0.069282 +RE_111 = 1.3344580147E-05 + progress = 0.074084 +RE_112 = 1.2174923867E-05 + progress = 0.087650 +RE_113 = 1.1771744264E-05 + progress = 0.033116 +RE_114 = 1.1521394745E-05 + progress = 0.021267 +RE_115 = 1.1215512911E-05 + progress = 0.026549 +RE_116 = 1.1059960847E-05 + progress = 0.013869 +RE_117 = 1.0817352673E-05 + progress = 0.021936 +RE_118 = 1.0769457186E-05 + progress = 0.004428 +RE_119 = 1.0158389897E-05 + progress = 0.056741 +RE_120 = 9.8888165922E-06 + progress = 0.026537 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 120 +Total number of matrix-vector products: 120 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4877 +--Everything below is processor times-- +Total time: 0.4843 + Initialization time: 0.1353 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.1275 + make particle: 0.0002 + Internal fields: 0.3482 + one solution: 0.3482 + matvec products: 0.3301 + incident beam: 0.0014 + init solver: 0.0037 + one iteration: 0.0037 + matvec products: 0.0035 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/9.375_37.5/CrossSec-Y b/examples/EELS-sphere/scan/9.375_37.5/CrossSec-Y new file mode 100644 index 00000000..5827a4bb --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_37.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.051323464e-23 +Qext = 5.892013646e-28 +Cabs = 1.002458093e-23 +Qabs = 5.618153656e-28 +Cenh = 1.0513234639E-23 +Crad = 4.8865371100E-25 + +EELS and Cathodoluminescence + +Peels = 2.1029001982E-02 +Pcl = 9.7742514171E-04 diff --git a/examples/EELS-sphere/scan/9.375_37.5/log b/examples/EELS-sphere/scan/9.375_37.5/log new file mode 100644 index 00000000..c6a04a6c --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_37.5/log @@ -0,0 +1,176 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/9.375_37.5 -beam electron 100 9.375 37.5 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (9.375,37.5,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 5.6177907965E-01 + progress = 0.438221 +RE_002 = 4.1760104092E-01 + progress = 0.256645 +RE_003 = 5.1710735056E-01 - progress =-0.238281 +RE_004 = 5.6020566520E-01 - progress =-0.083345 +RE_005 = 4.4123434805E-01 -+ progress = 0.212371 +RE_006 = 3.2221508774E-01 + progress = 0.269742 +RE_007 = 3.2393246905E-01 - progress =-0.005330 +RE_008 = 2.8663379825E-01 + progress = 0.115143 +RE_009 = 2.1744192624E-01 + progress = 0.241395 +RE_010 = 1.8082624006E-01 + progress = 0.168393 +RE_011 = 1.6507646287E-01 + progress = 0.087099 +RE_012 = 1.5078387184E-01 + progress = 0.086582 +RE_013 = 1.4760008755E-01 + progress = 0.021115 +RE_014 = 1.4693250424E-01 + progress = 0.004523 +RE_015 = 1.4689313846E-01 + progress = 0.000268 +RE_016 = 1.2461454646E-01 + progress = 0.151665 +RE_017 = 9.5620625609E-02 + progress = 0.232669 +RE_018 = 7.9620697377E-02 + progress = 0.167327 +RE_019 = 6.6998839176E-02 + progress = 0.158525 +RE_020 = 6.0423000528E-02 + progress = 0.098149 +RE_021 = 5.5514690720E-02 + progress = 0.081232 +RE_022 = 5.1956834951E-02 + progress = 0.064089 +RE_023 = 5.1224399434E-02 + progress = 0.014097 +RE_024 = 5.0984648722E-02 + progress = 0.004680 +RE_025 = 4.7123401816E-02 + progress = 0.075734 +RE_026 = 4.1063264258E-02 + progress = 0.128601 +RE_027 = 3.6813252251E-02 + progress = 0.103499 +RE_028 = 3.6888399962E-02 - progress =-0.002041 +RE_029 = 3.5408245126E-02 + progress = 0.040125 +RE_030 = 2.9695663091E-02 + progress = 0.161335 +RE_031 = 2.2657556886E-02 + progress = 0.237008 +RE_032 = 1.8899960455E-02 + progress = 0.165843 +RE_033 = 1.6851161996E-02 + progress = 0.108402 +RE_034 = 1.6072628922E-02 + progress = 0.046201 +RE_035 = 1.5467620858E-02 + progress = 0.037642 +RE_036 = 1.3863140651E-02 + progress = 0.103732 +RE_037 = 1.3345161857E-02 + progress = 0.037364 +RE_038 = 1.2316889715E-02 + progress = 0.077052 +RE_039 = 1.1102284093E-02 + progress = 0.098613 +RE_040 = 9.0791857238E-03 + progress = 0.182224 +RE_041 = 7.8745394118E-03 + progress = 0.132682 +RE_042 = 7.5535453543E-03 + progress = 0.040764 +RE_043 = 6.9163171549E-03 + progress = 0.084361 +RE_044 = 6.6483784206E-03 + progress = 0.038740 +RE_045 = 6.6147921702E-03 + progress = 0.005052 +RE_046 = 5.9217273899E-03 + progress = 0.104775 +RE_047 = 5.1610191758E-03 + progress = 0.128461 +RE_048 = 4.6050936689E-03 + progress = 0.107716 +RE_049 = 4.0752113723E-03 + progress = 0.115064 +RE_050 = 4.0458406967E-03 + progress = 0.007207 +RE_051 = 4.0688227644E-03 - progress =-0.005680 +RE_052 = 4.1626193084E-03 - progress =-0.023053 +RE_053 = 4.2189173079E-03 - progress =-0.013525 +RE_054 = 3.9875270475E-03 + progress = 0.054846 +RE_055 = 3.6115606688E-03 + progress = 0.094286 +RE_056 = 3.0615162213E-03 + progress = 0.152301 +RE_057 = 2.7239580223E-03 + progress = 0.110259 +RE_058 = 2.7279405587E-03 - progress =-0.001462 +RE_059 = 2.5271172758E-03 + progress = 0.073617 +RE_060 = 2.4991714138E-03 + progress = 0.011058 +RE_061 = 2.4630213986E-03 + progress = 0.014465 +RE_062 = 2.3940634448E-03 + progress = 0.027997 +RE_063 = 2.4082971987E-03 - progress =-0.005945 +RE_064 = 2.3954663304E-03 -+ progress = 0.005328 +RE_065 = 2.3798712874E-03 + progress = 0.006510 +RE_066 = 2.3950454894E-03 - progress =-0.006376 +RE_067 = 2.3252029948E-03 + progress = 0.029161 +RE_068 = 2.2688712302E-03 + progress = 0.024227 +RE_069 = 2.1687799045E-03 + progress = 0.044115 +RE_070 = 2.0867566665E-03 + progress = 0.037820 +RE_071 = 1.8216187440E-03 + progress = 0.127057 +RE_072 = 1.7092369951E-03 + progress = 0.061693 +RE_073 = 1.3038942296E-03 + progress = 0.237148 +RE_074 = 8.7570515772E-04 + progress = 0.328392 +RE_075 = 6.1768910144E-04 + progress = 0.294638 +RE_076 = 5.4550120726E-04 + progress = 0.116868 +RE_077 = 5.4784091264E-04 - progress =-0.004289 +RE_078 = 5.2195900255E-04 + progress = 0.047243 +RE_079 = 5.3549745835E-04 - progress =-0.025938 +RE_080 = 2.9803718243E-04 + progress = 0.443439 +RE_081 = 2.1459669235E-04 + progress = 0.279967 +RE_082 = 1.8048680286E-04 + progress = 0.158949 +RE_083 = 1.6449315646E-04 + progress = 0.088614 +RE_084 = 1.4014395946E-04 + progress = 0.148026 +RE_085 = 1.4019643092E-04 - progress =-0.000374 +RE_086 = 1.3272284820E-04 + progress = 0.053308 +RE_087 = 1.1013731920E-04 + progress = 0.170171 +RE_088 = 1.0171286431E-04 + progress = 0.076490 +RE_089 = 9.6169366077E-05 + progress = 0.054501 +RE_090 = 9.2568600945E-05 + progress = 0.037442 +RE_091 = 8.1841072816E-05 + progress = 0.115887 +RE_092 = 7.5953143712E-05 + progress = 0.071943 +RE_093 = 7.1594123921E-05 + progress = 0.057391 +RE_094 = 6.7567157602E-05 + progress = 0.056247 +RE_095 = 6.6412439222E-05 + progress = 0.017090 +RE_096 = 6.1532603425E-05 + progress = 0.073478 +RE_097 = 5.7507689872E-05 + progress = 0.065411 +RE_098 = 5.0871315096E-05 + progress = 0.115400 +RE_099 = 4.9589234200E-05 + progress = 0.025202 +RE_100 = 4.8012534077E-05 + progress = 0.031795 +RE_101 = 4.8513419932E-05 - progress =-0.010432 +RE_102 = 3.8353696784E-05 + progress = 0.209421 +RE_103 = 3.3229988203E-05 + progress = 0.133591 +RE_104 = 3.2298470165E-05 + progress = 0.028032 +RE_105 = 3.0914976911E-05 + progress = 0.042835 +RE_106 = 1.9884468479E-05 + progress = 0.356801 +RE_107 = 2.0531371442E-05 - progress =-0.032533 +RE_108 = 2.0428359624E-05 -+ progress = 0.005017 +RE_109 = 1.9216107163E-05 + progress = 0.059342 +RE_110 = 1.4077890752E-05 + progress = 0.267391 +RE_111 = 1.0764825450E-05 + progress = 0.235338 +RE_112 = 1.0448643819E-05 + progress = 0.029372 +RE_113 = 9.9527822712E-06 + progress = 0.047457 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 113 +Total number of matrix-vector products: 113 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4401 +--Everything below is processor times-- +Total time: 0.4315 + Initialization time: 0.1098 + init interaction: 0.0000 + init Dmatrix: 0.0084 + FFT setup: 0.1006 + make particle: 0.0002 + Internal fields: 0.3209 + one solution: 0.3209 + matvec products: 0.3050 + incident beam: 0.0011 + init solver: 0.0023 + one iteration: 0.0034 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/9.375_46.875/CrossSec-Y b/examples/EELS-sphere/scan/9.375_46.875/CrossSec-Y new file mode 100644 index 00000000..4c5c46c0 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_46.875/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 8.784972698e-24 +Qext = 4.923430399e-28 +Cabs = 8.254871119e-24 +Qabs = 4.626341459e-28 +Cenh = 8.7849726982E-24 +Crad = 5.3010157884E-25 + +EELS and Cathodoluminescence + +Peels = 1.7572061751E-02 +Pcl = 1.0603308625E-03 diff --git a/examples/EELS-sphere/scan/9.375_46.875/log b/examples/EELS-sphere/scan/9.375_46.875/log new file mode 100644 index 00000000..50e65607 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_46.875/log @@ -0,0 +1,178 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/9.375_46.875 -beam electron 100 9.375 46.875 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (9.375,46.875,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.1002427436E+00 - progress =-0.100243 +RE_002 = 1.1795444904E+00 - progress =-0.072077 +RE_003 = 8.6794076942E-01 + progress = 0.264173 +RE_004 = 6.6106527257E-01 + progress = 0.238352 +RE_005 = 4.5900826801E-01 + progress = 0.305654 +RE_006 = 4.3794704084E-01 + progress = 0.045884 +RE_007 = 4.0509096357E-01 + progress = 0.075023 +RE_008 = 2.6957324598E-01 + progress = 0.334537 +RE_009 = 2.1662304683E-01 + progress = 0.196422 +RE_010 = 1.8630304277E-01 + progress = 0.139967 +RE_011 = 1.7252220238E-01 + progress = 0.073970 +RE_012 = 1.6929620285E-01 + progress = 0.018699 +RE_013 = 1.5052626757E-01 + progress = 0.110870 +RE_014 = 1.3245732735E-01 + progress = 0.120038 +RE_015 = 1.3394875447E-01 - progress =-0.011260 +RE_016 = 1.2231074621E-01 + progress = 0.086884 +RE_017 = 1.1169616398E-01 + progress = 0.086784 +RE_018 = 1.0372604903E-01 + progress = 0.071355 +RE_019 = 1.0042419811E-01 + progress = 0.031832 +RE_020 = 9.1020299682E-02 + progress = 0.093642 +RE_021 = 7.3562026756E-02 + progress = 0.191806 +RE_022 = 6.6259109773E-02 + progress = 0.099276 +RE_023 = 5.5806204700E-02 + progress = 0.157758 +RE_024 = 5.2711599374E-02 + progress = 0.055453 +RE_025 = 5.1753480405E-02 + progress = 0.018177 +RE_026 = 5.0561786642E-02 + progress = 0.023026 +RE_027 = 5.0249624862E-02 + progress = 0.006174 +RE_028 = 4.3318535637E-02 + progress = 0.137933 +RE_029 = 3.5860056096E-02 + progress = 0.172178 +RE_030 = 3.5454645145E-02 + progress = 0.011305 +RE_031 = 3.3662227399E-02 + progress = 0.050555 +RE_032 = 2.8985867588E-02 + progress = 0.138920 +RE_033 = 2.3141591474E-02 + progress = 0.201625 +RE_034 = 2.0308667063E-02 + progress = 0.122417 +RE_035 = 1.9699241068E-02 + progress = 0.030008 +RE_036 = 1.9636920547E-02 + progress = 0.003164 +RE_037 = 1.9567908838E-02 + progress = 0.003514 +RE_038 = 1.7532929413E-02 + progress = 0.103996 +RE_039 = 1.4120964798E-02 + progress = 0.194603 +RE_040 = 1.3529458552E-02 + progress = 0.041889 +RE_041 = 1.3136372879E-02 + progress = 0.029054 +RE_042 = 1.3142603501E-02 - progress =-0.000474 +RE_043 = 1.2567700351E-02 + progress = 0.043743 +RE_044 = 1.1928050668E-02 + progress = 0.050896 +RE_045 = 1.0549203019E-02 + progress = 0.115597 +RE_046 = 9.8246887590E-03 + progress = 0.068680 +RE_047 = 9.7558971140E-03 + progress = 0.007002 +RE_048 = 8.8652793170E-03 + progress = 0.091290 +RE_049 = 6.3287109329E-03 + progress = 0.286124 +RE_050 = 5.0710943373E-03 + progress = 0.198716 +RE_051 = 4.9429901635E-03 + progress = 0.025262 +RE_052 = 3.9793380741E-03 + progress = 0.194953 +RE_053 = 3.8537417877E-03 + progress = 0.031562 +RE_054 = 3.3411596128E-03 + progress = 0.133009 +RE_055 = 2.7267991536E-03 + progress = 0.183876 +RE_056 = 2.6391341126E-03 + progress = 0.032149 +RE_057 = 2.0058858095E-03 + progress = 0.239945 +RE_058 = 1.7663488205E-03 + progress = 0.119417 +RE_059 = 1.6637034579E-03 + progress = 0.058112 +RE_060 = 1.5358136910E-03 + progress = 0.076871 +RE_061 = 1.2842626688E-03 + progress = 0.163790 +RE_062 = 1.1530085972E-03 + progress = 0.102202 +RE_063 = 1.1046667729E-03 + progress = 0.041927 +RE_064 = 1.1304378318E-03 - progress =-0.023329 +RE_065 = 9.4780921174E-04 + progress = 0.161556 +RE_066 = 7.9195834079E-04 + progress = 0.164433 +RE_067 = 7.1517523906E-04 + progress = 0.096953 +RE_068 = 6.8097663583E-04 + progress = 0.047818 +RE_069 = 6.2039074145E-04 + progress = 0.088969 +RE_070 = 5.6829745756E-04 + progress = 0.083969 +RE_071 = 5.4176666968E-04 + progress = 0.046685 +RE_072 = 5.3196716885E-04 + progress = 0.018088 +RE_073 = 4.6684683430E-04 + progress = 0.122414 +RE_074 = 4.2912831447E-04 + progress = 0.080794 +RE_075 = 4.1035792275E-04 + progress = 0.043741 +RE_076 = 3.9075605369E-04 + progress = 0.047768 +RE_077 = 3.2246920674E-04 + progress = 0.174756 +RE_078 = 2.6570121398E-04 + progress = 0.176042 +RE_079 = 2.2001813878E-04 + progress = 0.171934 +RE_080 = 1.8916663622E-04 + progress = 0.140223 +RE_081 = 1.6589728578E-04 + progress = 0.123010 +RE_082 = 1.4854050230E-04 + progress = 0.104624 +RE_083 = 1.4116832548E-04 + progress = 0.049631 +RE_084 = 1.2465703814E-04 + progress = 0.116962 +RE_085 = 1.1184199675E-04 + progress = 0.102802 +RE_086 = 9.6778303695E-05 + progress = 0.134687 +RE_087 = 8.9926635553E-05 + progress = 0.070798 +RE_088 = 8.6596678503E-05 + progress = 0.037030 +RE_089 = 8.2279399454E-05 + progress = 0.049855 +RE_090 = 7.7725126239E-05 + progress = 0.055351 +RE_091 = 7.3908517693E-05 + progress = 0.049104 +RE_092 = 7.3983474246E-05 - progress =-0.001014 +RE_093 = 7.1842145473E-05 + progress = 0.028943 +RE_094 = 7.1329337937E-05 + progress = 0.007138 +RE_095 = 7.0804226116E-05 + progress = 0.007362 +RE_096 = 7.0397507511E-05 + progress = 0.005744 +RE_097 = 6.9832543076E-05 + progress = 0.008025 +RE_098 = 6.9802560134E-05 + progress = 0.000429 +RE_099 = 6.9685325522E-05 + progress = 0.001680 +RE_100 = 6.9674024051E-05 + progress = 0.000162 +RE_101 = 6.9655915798E-05 + progress = 0.000260 +RE_102 = 6.9739197931E-05 - progress =-0.001196 +RE_103 = 6.4006231750E-05 + progress = 0.082206 +RE_104 = 4.9875989487E-05 + progress = 0.220764 +RE_105 = 3.7634671206E-05 + progress = 0.245435 +RE_106 = 3.5403554585E-05 + progress = 0.059284 +RE_107 = 3.1689441527E-05 + progress = 0.104908 +RE_108 = 2.8242701940E-05 + progress = 0.108766 +RE_109 = 1.6489384641E-05 + progress = 0.416154 +RE_110 = 1.5534270870E-05 + progress = 0.057923 +RE_111 = 1.3701104728E-05 + progress = 0.118008 +RE_112 = 1.3656569658E-05 + progress = 0.003250 +RE_113 = 1.2785028845E-05 + progress = 0.063818 +RE_114 = 1.2488029864E-05 + progress = 0.023230 +RE_115 = 8.0070822409E-06 + progress = 0.358819 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 115 +Total number of matrix-vector products: 115 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4303 +--Everything below is processor times-- +Total time: 0.4267 + Initialization time: 0.0901 + init interaction: 0.0000 + init Dmatrix: 0.0062 + FFT setup: 0.0832 + make particle: 0.0002 + Internal fields: 0.3359 + one solution: 0.3359 + matvec products: 0.3186 + incident beam: 0.0015 + init solver: 0.0036 + one iteration: 0.0032 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/9.375_56.25/CrossSec-Y b/examples/EELS-sphere/scan/9.375_56.25/CrossSec-Y new file mode 100644 index 00000000..a9209025 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_56.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.147869871e-23 +Qext = 6.433096163e-28 +Cabs = 1.080770742e-23 +Qabs = 6.057047312e-28 +Cenh = 1.1478698707E-23 +Crad = 6.7099128417E-25 + +EELS and Cathodoluminescence + +Peels = 2.2960162703E-02 +Pcl = 1.3421442143E-03 diff --git a/examples/EELS-sphere/scan/9.375_56.25/log b/examples/EELS-sphere/scan/9.375_56.25/log new file mode 100644 index 00000000..c81e24bf --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_56.25/log @@ -0,0 +1,178 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/9.375_56.25 -beam electron 100 9.375 56.25 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (9.375,56.25,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0420057505E+00 - progress =-0.042006 +RE_002 = 9.4761060456E-01 + progress = 0.090590 +RE_003 = 8.7722199273E-01 + progress = 0.074280 +RE_004 = 6.5881247145E-01 + progress = 0.248979 +RE_005 = 6.0080216722E-01 + progress = 0.088053 +RE_006 = 4.5457636726E-01 + progress = 0.243384 +RE_007 = 3.6647619299E-01 + progress = 0.193807 +RE_008 = 2.9563314412E-01 + progress = 0.193309 +RE_009 = 2.7900358211E-01 + progress = 0.056251 +RE_010 = 2.6467351336E-01 + progress = 0.051362 +RE_011 = 2.6108218657E-01 + progress = 0.013569 +RE_012 = 2.4373812427E-01 + progress = 0.066431 +RE_013 = 2.3379414914E-01 + progress = 0.040798 +RE_014 = 1.8467348216E-01 + progress = 0.210102 +RE_015 = 1.5254641785E-01 + progress = 0.173967 +RE_016 = 1.3372634264E-01 + progress = 0.123373 +RE_017 = 1.3115688116E-01 + progress = 0.019214 +RE_018 = 1.2478932835E-01 + progress = 0.048549 +RE_019 = 1.1592982175E-01 + progress = 0.070996 +RE_020 = 9.2982959852E-02 + progress = 0.197938 +RE_021 = 9.1433092775E-02 + progress = 0.016668 +RE_022 = 8.6237792455E-02 + progress = 0.056821 +RE_023 = 7.4205125059E-02 + progress = 0.139529 +RE_024 = 6.7463646648E-02 + progress = 0.090849 +RE_025 = 6.3779639854E-02 + progress = 0.054607 +RE_026 = 6.1702903683E-02 + progress = 0.032561 +RE_027 = 5.5219495359E-02 + progress = 0.105075 +RE_028 = 4.9755534175E-02 + progress = 0.098950 +RE_029 = 4.8164560776E-02 + progress = 0.031976 +RE_030 = 4.7543124518E-02 + progress = 0.012902 +RE_031 = 4.4631360738E-02 + progress = 0.061245 +RE_032 = 3.8746310557E-02 + progress = 0.131859 +RE_033 = 3.6847198862E-02 + progress = 0.049014 +RE_034 = 3.6271538831E-02 + progress = 0.015623 +RE_035 = 3.5865182074E-02 + progress = 0.011203 +RE_036 = 3.3013790862E-02 + progress = 0.079503 +RE_037 = 2.8840515464E-02 + progress = 0.126410 +RE_038 = 2.8606127751E-02 + progress = 0.008127 +RE_039 = 2.7534491176E-02 + progress = 0.037462 +RE_040 = 2.5914682495E-02 + progress = 0.058828 +RE_041 = 1.9488989629E-02 + progress = 0.247956 +RE_042 = 1.9038661401E-02 + progress = 0.023107 +RE_043 = 1.8496126370E-02 + progress = 0.028496 +RE_044 = 1.8329844076E-02 + progress = 0.008990 +RE_045 = 1.7235413776E-02 + progress = 0.059708 +RE_046 = 1.7829901767E-02 - progress =-0.034492 +RE_047 = 1.7260786777E-02 -+ progress = 0.031919 +RE_048 = 1.4192948780E-02 + progress = 0.177735 +RE_049 = 7.7887942041E-03 + progress = 0.451221 +RE_050 = 7.9833521017E-03 - progress =-0.024979 +RE_051 = 7.9837026254E-03 - progress =-0.000044 +RE_052 = 7.9010009576E-03 -+ progress = 0.010359 +RE_053 = 4.5482751867E-03 + progress = 0.424342 +RE_054 = 3.5935014999E-03 + progress = 0.209920 +RE_055 = 2.8472961640E-03 + progress = 0.207654 +RE_056 = 2.7704553281E-03 + progress = 0.026987 +RE_057 = 2.3339364895E-03 + progress = 0.157562 +RE_058 = 2.1052255620E-03 + progress = 0.097994 +RE_059 = 1.8490502737E-03 + progress = 0.121685 +RE_060 = 1.7520298639E-03 + progress = 0.052470 +RE_061 = 1.5896511809E-03 + progress = 0.092680 +RE_062 = 1.5168664916E-03 + progress = 0.045787 +RE_063 = 1.4997483055E-03 + progress = 0.011285 +RE_064 = 1.5098446551E-03 - progress =-0.006732 +RE_065 = 1.2792488304E-03 + progress = 0.152728 +RE_066 = 1.0804995402E-03 + progress = 0.155364 +RE_067 = 1.0217589949E-03 + progress = 0.054364 +RE_068 = 8.5811393118E-04 + progress = 0.160160 +RE_069 = 7.2200272439E-04 + progress = 0.158617 +RE_070 = 6.6221193346E-04 + progress = 0.082812 +RE_071 = 5.9142881413E-04 + progress = 0.106889 +RE_072 = 5.2471099618E-04 + progress = 0.112808 +RE_073 = 4.8204198721E-04 + progress = 0.081319 +RE_074 = 4.4860307444E-04 + progress = 0.069369 +RE_075 = 3.8562447767E-04 + progress = 0.140388 +RE_076 = 3.4628939378E-04 + progress = 0.102004 +RE_077 = 3.2078464379E-04 + progress = 0.073652 +RE_078 = 3.0459112032E-04 + progress = 0.050481 +RE_079 = 2.6620083894E-04 + progress = 0.126039 +RE_080 = 2.3904409068E-04 + progress = 0.102016 +RE_081 = 2.2625457114E-04 + progress = 0.053503 +RE_082 = 2.0903209784E-04 + progress = 0.076120 +RE_083 = 1.9077163792E-04 + progress = 0.087357 +RE_084 = 1.7303485431E-04 + progress = 0.092974 +RE_085 = 1.6812961077E-04 + progress = 0.028348 +RE_086 = 1.5524606455E-04 + progress = 0.076629 +RE_087 = 1.4217510399E-04 + progress = 0.084195 +RE_088 = 1.3636957316E-04 + progress = 0.040834 +RE_089 = 1.2992838175E-04 + progress = 0.047233 +RE_090 = 1.2491896077E-04 + progress = 0.038555 +RE_091 = 1.1732302963E-04 + progress = 0.060807 +RE_092 = 1.1567721189E-04 + progress = 0.014028 +RE_093 = 1.1570017095E-04 - progress =-0.000198 +RE_094 = 1.1486862644E-04 + progress = 0.007187 +RE_095 = 1.1449253474E-04 + progress = 0.003274 +RE_096 = 1.1289659680E-04 + progress = 0.013939 +RE_097 = 1.1108236121E-04 + progress = 0.016070 +RE_098 = 1.0960027232E-04 + progress = 0.013342 +RE_099 = 9.1351791791E-05 + progress = 0.166500 +RE_100 = 7.8389925365E-05 + progress = 0.141890 +RE_101 = 6.9858376978E-05 + progress = 0.108835 +RE_102 = 6.6187996888E-05 + progress = 0.052540 +RE_103 = 4.6993764176E-05 + progress = 0.289996 +RE_104 = 4.2688738950E-05 + progress = 0.091608 +RE_105 = 3.2142127620E-05 + progress = 0.247058 +RE_106 = 2.7108960725E-05 + progress = 0.156591 +RE_107 = 2.1993944709E-05 + progress = 0.188684 +RE_108 = 2.0679485936E-05 + progress = 0.059765 +RE_109 = 1.8112687527E-05 + progress = 0.124123 +RE_110 = 1.7386244060E-05 + progress = 0.040107 +RE_111 = 1.7307992256E-05 + progress = 0.004501 +RE_112 = 1.6890479888E-05 + progress = 0.024123 +RE_113 = 1.3587873555E-05 + progress = 0.195531 +RE_114 = 1.0787779549E-05 + progress = 0.206073 +RE_115 = 8.7274710952E-06 + progress = 0.190985 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 115 +Total number of matrix-vector products: 115 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4407 +--Everything below is processor times-- +Total time: 0.4330 + Initialization time: 0.1066 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.0992 + make particle: 0.0002 + Internal fields: 0.3259 + one solution: 0.3259 + matvec products: 0.3086 + incident beam: 0.0015 + init solver: 0.0034 + one iteration: 0.0020 + matvec products: 0.0020 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/9.375_65.625/CrossSec-Y b/examples/EELS-sphere/scan/9.375_65.625/CrossSec-Y new file mode 100644 index 00000000..71034169 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_65.625/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.623018056e-23 +Qext = 9.096006e-28 +Cabs = 1.53942387e-23 +Qabs = 8.627512617e-28 +Cenh = 1.6230180564E-23 +Crad = 8.3594186269E-25 + +EELS and Cathodoluminescence + +Peels = 3.2464271079E-02 +Pcl = 1.6720851090E-03 diff --git a/examples/EELS-sphere/scan/9.375_65.625/log b/examples/EELS-sphere/scan/9.375_65.625/log new file mode 100644 index 00000000..906ef29b --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_65.625/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/9.375_65.625 -beam electron 100 9.375 65.625 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (9.375,65.625,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.9761681771E-01 + progress = 0.102383 +RE_002 = 7.9376514231E-01 + progress = 0.115697 +RE_003 = 8.0404439434E-01 - progress =-0.012950 +RE_004 = 8.3039374682E-01 - progress =-0.032771 +RE_005 = 7.5335292098E-01 + progress = 0.092776 +RE_006 = 6.0169764684E-01 + progress = 0.201307 +RE_007 = 6.0190157904E-01 - progress =-0.000339 +RE_008 = 4.4748806783E-01 + progress = 0.256543 +RE_009 = 3.6790027928E-01 + progress = 0.177855 +RE_010 = 3.7053578693E-01 - progress =-0.007164 +RE_011 = 3.2919636942E-01 + progress = 0.111567 +RE_012 = 3.2165829726E-01 + progress = 0.022898 +RE_013 = 3.1618205079E-01 + progress = 0.017025 +RE_014 = 2.6411771649E-01 + progress = 0.164666 +RE_015 = 2.3382090361E-01 + progress = 0.114710 +RE_016 = 2.2856475274E-01 + progress = 0.022479 +RE_017 = 2.0586659891E-01 + progress = 0.099307 +RE_018 = 1.8348655952E-01 + progress = 0.108711 +RE_019 = 1.8703641368E-01 - progress =-0.019347 +RE_020 = 1.7299262586E-01 + progress = 0.075086 +RE_021 = 1.3216565182E-01 + progress = 0.236004 +RE_022 = 1.3293302149E-01 - progress =-0.005806 +RE_023 = 1.2491659400E-01 + progress = 0.060304 +RE_024 = 1.1958988881E-01 + progress = 0.042642 +RE_025 = 1.1865341190E-01 + progress = 0.007831 +RE_026 = 1.1055371632E-01 + progress = 0.068263 +RE_027 = 1.0189618181E-01 + progress = 0.078311 +RE_028 = 9.8783191051E-02 + progress = 0.030551 +RE_029 = 9.7726789636E-02 + progress = 0.010694 +RE_030 = 9.7493096155E-02 + progress = 0.002391 +RE_031 = 9.7308888411E-02 + progress = 0.001889 +RE_032 = 8.6695308909E-02 + progress = 0.109071 +RE_033 = 8.2888944525E-02 + progress = 0.043905 +RE_034 = 7.6072973771E-02 + progress = 0.082230 +RE_035 = 7.2574392183E-02 + progress = 0.045990 +RE_036 = 6.8279538589E-02 + progress = 0.059179 +RE_037 = 5.3063989736E-02 + progress = 0.222842 +RE_038 = 5.2670370955E-02 + progress = 0.007418 +RE_039 = 3.9426529282E-02 + progress = 0.251448 +RE_040 = 3.6159817301E-02 + progress = 0.082856 +RE_041 = 3.6999676044E-02 - progress =-0.023226 +RE_042 = 3.4694733041E-02 + progress = 0.062296 +RE_043 = 3.5380467492E-02 - progress =-0.019765 +RE_044 = 2.7249593822E-02 + progress = 0.229812 +RE_045 = 2.6737399868E-02 + progress = 0.018796 +RE_046 = 2.2756722574E-02 + progress = 0.148880 +RE_047 = 1.6962742849E-02 + progress = 0.254605 +RE_048 = 1.6922135578E-02 + progress = 0.002394 +RE_049 = 1.2739142211E-02 + progress = 0.247191 +RE_050 = 1.2238125700E-02 + progress = 0.039329 +RE_051 = 1.2576566246E-02 - progress =-0.027655 +RE_052 = 1.1175954414E-02 + progress = 0.111367 +RE_053 = 1.0460967425E-02 + progress = 0.063975 +RE_054 = 1.0506452584E-02 - progress =-0.004348 +RE_055 = 8.7765170923E-03 + progress = 0.164655 +RE_056 = 7.8461492677E-03 + progress = 0.106006 +RE_057 = 6.0043093681E-03 + progress = 0.234744 +RE_058 = 5.3755117524E-03 + progress = 0.104724 +RE_059 = 5.0765653812E-03 + progress = 0.055613 +RE_060 = 4.6635318784E-03 + progress = 0.081361 +RE_061 = 3.2158692992E-03 + progress = 0.310422 +RE_062 = 3.0797628285E-03 + progress = 0.042323 +RE_063 = 2.6796833103E-03 + progress = 0.129906 +RE_064 = 2.4996055871E-03 + progress = 0.067201 +RE_065 = 2.3063945519E-03 + progress = 0.077297 +RE_066 = 2.2743063666E-03 + progress = 0.013913 +RE_067 = 2.0885026768E-03 + progress = 0.081697 +RE_068 = 1.7596998343E-03 + progress = 0.157435 +RE_069 = 1.3836230686E-03 + progress = 0.213716 +RE_070 = 1.1328950946E-03 + progress = 0.181211 +RE_071 = 1.0191202037E-03 + progress = 0.100428 +RE_072 = 1.0427956469E-03 - progress =-0.023231 +RE_073 = 9.3390119325E-04 + progress = 0.104425 +RE_074 = 9.1084284742E-04 + progress = 0.024690 +RE_075 = 8.9751429827E-04 + progress = 0.014633 +RE_076 = 8.7477621594E-04 + progress = 0.025335 +RE_077 = 8.8066214648E-04 - progress =-0.006728 +RE_078 = 8.7292538699E-04 + progress = 0.008785 +RE_079 = 8.7959872786E-04 - progress =-0.007645 +RE_080 = 8.1701103849E-04 + progress = 0.071155 +RE_081 = 7.9077199181E-04 + progress = 0.032116 +RE_082 = 7.2870582794E-04 + progress = 0.078488 +RE_083 = 7.0898235426E-04 + progress = 0.027066 +RE_084 = 5.3800292085E-04 + progress = 0.241162 +RE_085 = 5.4951140909E-04 - progress =-0.021391 +RE_086 = 4.0640983602E-04 + progress = 0.260416 +RE_087 = 3.6763055361E-04 + progress = 0.095419 +RE_088 = 3.4083344666E-04 + progress = 0.072891 +RE_089 = 3.2109901077E-04 + progress = 0.057901 +RE_090 = 3.0533681304E-04 + progress = 0.049088 +RE_091 = 3.0645428090E-04 - progress =-0.003660 +RE_092 = 3.1248485723E-04 - progress =-0.019679 +RE_093 = 3.1980704550E-04 - progress =-0.023432 +RE_094 = 3.2931114683E-04 - progress =-0.029718 +RE_095 = 3.3966765693E-04 - progress =-0.031449 +RE_096 = 3.3547507620E-04 -+ progress = 0.012343 +RE_097 = 3.3728101903E-04 - progress =-0.005383 +RE_098 = 3.4360980760E-04 - progress =-0.018764 +RE_099 = 3.3026296788E-04 -+ progress = 0.038843 +RE_100 = 3.3325705724E-04 - progress =-0.009066 +RE_101 = 3.0957030531E-04 -+ progress = 0.071077 +RE_102 = 2.9857442080E-04 + progress = 0.035520 +RE_103 = 2.4056402166E-04 + progress = 0.194291 +RE_104 = 2.1757260018E-04 + progress = 0.095573 +RE_105 = 1.2139727490E-04 + progress = 0.442038 +RE_106 = 1.0513012788E-04 + progress = 0.133999 +RE_107 = 5.8928564810E-05 + progress = 0.439470 +RE_108 = 5.0365379184E-05 + progress = 0.145315 +RE_109 = 4.0775862093E-05 + progress = 0.190399 +RE_110 = 3.9371156791E-05 + progress = 0.034449 +RE_111 = 3.5070010272E-05 + progress = 0.109246 +RE_112 = 3.4323641717E-05 + progress = 0.021282 +RE_113 = 3.2475681087E-05 + progress = 0.053839 +RE_114 = 3.2676400648E-05 - progress =-0.006181 +RE_115 = 2.6141881492E-05 + progress = 0.199977 +RE_116 = 2.2802312531E-05 + progress = 0.127748 +RE_117 = 2.0638439694E-05 + progress = 0.094897 +RE_118 = 1.8662457243E-05 + progress = 0.095743 +RE_119 = 1.3343349175E-05 + progress = 0.285016 +RE_120 = 1.1481075149E-05 + progress = 0.139566 +RE_121 = 1.0154632774E-05 + progress = 0.115533 +RE_122 = 1.0213441701E-05 - progress =-0.005791 +RE_123 = 1.0359859323E-05 - progress =-0.014336 +RE_124 = 1.0576664630E-05 - progress =-0.020927 +RE_125 = 7.8784466653E-06 + progress = 0.255110 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4929 +--Everything below is processor times-- +Total time: 0.4877 + Initialization time: 0.1212 + init interaction: 0.0000 + init Dmatrix: 0.0064 + FFT setup: 0.1141 + make particle: 0.0002 + Internal fields: 0.3656 + one solution: 0.3656 + matvec products: 0.3468 + incident beam: 0.0015 + init solver: 0.0037 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/9.375_75.0/CrossSec-Y b/examples/EELS-sphere/scan/9.375_75.0/CrossSec-Y new file mode 100644 index 00000000..9f067901 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_75.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.858200009e-23 +Qext = 1.041405446e-27 +Cabs = 1.763519268e-23 +Qabs = 9.88342784e-28 +Cenh = 1.8582000090E-23 +Crad = 9.4680741059E-25 + +EELS and Cathodoluminescence + +Peels = 3.7168476700E-02 +Pcl = 1.8938429130E-03 diff --git a/examples/EELS-sphere/scan/9.375_75.0/log b/examples/EELS-sphere/scan/9.375_75.0/log new file mode 100644 index 00000000..4943b6e3 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_75.0/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/9.375_75.0 -beam electron 100 9.375 75.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (9.375,75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0229586919E+00 - progress =-0.022959 +RE_002 = 1.0365575904E+00 - progress =-0.013294 +RE_003 = 1.0457406413E+00 - progress =-0.008859 +RE_004 = 1.0379794278E+00 -+ progress = 0.007422 +RE_005 = 1.0891254877E+00 - progress =-0.049275 +RE_006 = 9.8065669573E-01 + progress = 0.099593 +RE_007 = 9.6421657273E-01 + progress = 0.016764 +RE_008 = 8.8818113396E-01 + progress = 0.078857 +RE_009 = 8.8114570832E-01 + progress = 0.007921 +RE_010 = 7.3772126298E-01 + progress = 0.162770 +RE_011 = 7.1275471015E-01 + progress = 0.033843 +RE_012 = 7.0985813207E-01 + progress = 0.004064 +RE_013 = 7.0497230945E-01 + progress = 0.006883 +RE_014 = 6.8938389788E-01 + progress = 0.022112 +RE_015 = 6.2212718707E-01 + progress = 0.097561 +RE_016 = 6.1106778056E-01 + progress = 0.017777 +RE_017 = 6.0590831605E-01 + progress = 0.008443 +RE_018 = 5.9137938447E-01 + progress = 0.023979 +RE_019 = 5.2285032653E-01 + progress = 0.115880 +RE_020 = 4.8488382663E-01 + progress = 0.072614 +RE_021 = 3.3782519936E-01 + progress = 0.303286 +RE_022 = 2.9726687100E-01 + progress = 0.120057 +RE_023 = 2.6263027202E-01 + progress = 0.116517 +RE_024 = 2.2693424802E-01 + progress = 0.135917 +RE_025 = 2.3559885845E-01 - progress =-0.038181 +RE_026 = 2.0546502281E-01 + progress = 0.127903 +RE_027 = 1.9713462267E-01 + progress = 0.040544 +RE_028 = 1.3296779156E-01 + progress = 0.325498 +RE_029 = 1.2201379462E-01 + progress = 0.082381 +RE_030 = 1.0595416834E-01 + progress = 0.131621 +RE_031 = 9.5242092296E-02 + progress = 0.101101 +RE_032 = 9.2907135936E-02 + progress = 0.024516 +RE_033 = 8.6876008785E-02 + progress = 0.064916 +RE_034 = 8.7370852203E-02 - progress =-0.005696 +RE_035 = 8.2082840224E-02 + progress = 0.060524 +RE_036 = 8.2800882848E-02 - progress =-0.008748 +RE_037 = 6.8880115246E-02 + progress = 0.168123 +RE_038 = 6.0565779629E-02 + progress = 0.120707 +RE_039 = 5.3917380221E-02 + progress = 0.109772 +RE_040 = 4.6877560953E-02 + progress = 0.130567 +RE_041 = 4.3388295622E-02 + progress = 0.074434 +RE_042 = 3.8071696983E-02 + progress = 0.122535 +RE_043 = 3.7522570221E-02 + progress = 0.014423 +RE_044 = 2.7644718760E-02 + progress = 0.263251 +RE_045 = 2.4560505190E-02 + progress = 0.111566 +RE_046 = 2.1951578659E-02 + progress = 0.106224 +RE_047 = 1.9704259650E-02 + progress = 0.102376 +RE_048 = 1.9594502810E-02 + progress = 0.005570 +RE_049 = 1.7683697758E-02 + progress = 0.097517 +RE_050 = 1.6818244353E-02 + progress = 0.048941 +RE_051 = 1.6579016567E-02 + progress = 0.014224 +RE_052 = 1.3907564130E-02 + progress = 0.161135 +RE_053 = 1.1141331466E-02 + progress = 0.198901 +RE_054 = 1.1066615791E-02 + progress = 0.006706 +RE_055 = 1.0209393931E-02 + progress = 0.077460 +RE_056 = 1.0014041045E-02 + progress = 0.019135 +RE_057 = 8.3669789540E-03 + progress = 0.164475 +RE_058 = 6.9077054239E-03 + progress = 0.174409 +RE_059 = 6.1706973922E-03 + progress = 0.106694 +RE_060 = 5.8125829658E-03 + progress = 0.058035 +RE_061 = 4.6231598121E-03 + progress = 0.204629 +RE_062 = 4.4485661092E-03 + progress = 0.037765 +RE_063 = 3.6449373392E-03 + progress = 0.180649 +RE_064 = 3.1214260994E-03 + progress = 0.143627 +RE_065 = 2.9826209117E-03 + progress = 0.044469 +RE_066 = 2.5462190979E-03 + progress = 0.146315 +RE_067 = 2.5295916042E-03 + progress = 0.006530 +RE_068 = 2.2444434871E-03 + progress = 0.112725 +RE_069 = 2.1104900068E-03 + progress = 0.059682 +RE_070 = 1.8652686363E-03 + progress = 0.116192 +RE_071 = 1.8057215847E-03 + progress = 0.031924 +RE_072 = 1.7281010361E-03 + progress = 0.042986 +RE_073 = 1.4195417995E-03 + progress = 0.178554 +RE_074 = 1.4357862327E-03 - progress =-0.011443 +RE_075 = 1.2082791751E-03 + progress = 0.158455 +RE_076 = 1.0226113639E-03 + progress = 0.153663 +RE_077 = 9.4023118106E-04 + progress = 0.080559 +RE_078 = 8.2007349349E-04 + progress = 0.127796 +RE_079 = 8.2520262231E-04 - progress =-0.006254 +RE_080 = 7.9151416358E-04 + progress = 0.040824 +RE_081 = 6.6906559104E-04 + progress = 0.154702 +RE_082 = 5.9514149407E-04 + progress = 0.110489 +RE_083 = 5.8443770853E-04 + progress = 0.017985 +RE_084 = 5.5826169928E-04 + progress = 0.044788 +RE_085 = 5.5374107780E-04 + progress = 0.008098 +RE_086 = 4.4875765256E-04 + progress = 0.189589 +RE_087 = 4.2320650689E-04 + progress = 0.056938 +RE_088 = 3.9347986362E-04 + progress = 0.070241 +RE_089 = 3.8700278052E-04 + progress = 0.016461 +RE_090 = 3.4560958528E-04 + progress = 0.106958 +RE_091 = 3.3669887859E-04 + progress = 0.025783 +RE_092 = 3.0787088116E-04 + progress = 0.085620 +RE_093 = 2.7526486515E-04 + progress = 0.105908 +RE_094 = 2.7160877594E-04 + progress = 0.013282 +RE_095 = 2.2530525586E-04 + progress = 0.170479 +RE_096 = 2.1894826339E-04 + progress = 0.028215 +RE_097 = 2.0414270688E-04 + progress = 0.067621 +RE_098 = 1.7888504701E-04 + progress = 0.123726 +RE_099 = 1.6980386759E-04 + progress = 0.050765 +RE_100 = 1.7136666378E-04 - progress =-0.009204 +RE_101 = 1.4804156098E-04 + progress = 0.136112 +RE_102 = 1.3057711254E-04 + progress = 0.117970 +RE_103 = 1.1534406436E-04 + progress = 0.116659 +RE_104 = 1.0013132461E-04 + progress = 0.131890 +RE_105 = 8.4353469102E-05 + progress = 0.157572 +RE_106 = 7.2628747410E-05 + progress = 0.138995 +RE_107 = 6.3133329868E-05 + progress = 0.130739 +RE_108 = 4.8976665622E-05 + progress = 0.224234 +RE_109 = 4.0848994086E-05 + progress = 0.165950 +RE_110 = 3.4952641103E-05 + progress = 0.144345 +RE_111 = 2.9675302679E-05 + progress = 0.150985 +RE_112 = 2.6620325549E-05 + progress = 0.102947 +RE_113 = 2.3299327803E-05 + progress = 0.124754 +RE_114 = 2.1713579064E-05 + progress = 0.068060 +RE_115 = 2.0088932931E-05 + progress = 0.074822 +RE_116 = 1.8662124014E-05 + progress = 0.071025 +RE_117 = 1.7324785057E-05 + progress = 0.071661 +RE_118 = 1.5588540265E-05 + progress = 0.100217 +RE_119 = 1.3188278262E-05 + progress = 0.153976 +RE_120 = 1.1730673631E-05 + progress = 0.110523 +RE_121 = 1.0850675298E-05 + progress = 0.075017 +RE_122 = 1.0297716924E-05 + progress = 0.050961 +RE_123 = 9.5473498324E-06 + progress = 0.072867 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4770 +--Everything below is processor times-- +Total time: 0.4703 + Initialization time: 0.1082 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.1006 + make particle: 0.0002 + Internal fields: 0.3613 + one solution: 0.3613 + matvec products: 0.3425 + incident beam: 0.0016 + init solver: 0.0036 + one iteration: 0.0031 + matvec products: 0.0029 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/9.375_84.375/CrossSec-Y b/examples/EELS-sphere/scan/9.375_84.375/CrossSec-Y new file mode 100644 index 00000000..9062db44 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_84.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.228373522e-24 +Qext = 3.49061569e-28 +Cabs = 5.770053372e-24 +Qabs = 3.233755773e-28 +Cenh = 6.2283735219E-24 +Crad = 4.5832014978E-25 + +EELS and Cathodoluminescence + +Peels = 1.2458247498E-02 +Pcl = 9.1675071174E-04 diff --git a/examples/EELS-sphere/scan/9.375_84.375/log b/examples/EELS-sphere/scan/9.375_84.375/log new file mode 100644 index 00000000..ab9ea92d --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_84.375/log @@ -0,0 +1,186 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/9.375_84.375 -beam electron 100 9.375 84.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (9.375,84.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.4596282489E-01 + progress = 0.054037 +RE_002 = 9.5908638236E-01 - progress =-0.013873 +RE_003 = 9.6661909997E-01 - progress =-0.007854 +RE_004 = 1.0211020414E+00 - progress =-0.056364 +RE_005 = 9.5589875286E-01 -+ progress = 0.063856 +RE_006 = 9.0538141333E-01 + progress = 0.052848 +RE_007 = 8.4446212612E-01 + progress = 0.067286 +RE_008 = 8.3014694333E-01 + progress = 0.016952 +RE_009 = 7.6631662894E-01 + progress = 0.076890 +RE_010 = 7.4207740953E-01 + progress = 0.031631 +RE_011 = 7.2224911483E-01 + progress = 0.026720 +RE_012 = 6.4917205461E-01 + progress = 0.101180 +RE_013 = 6.4017210164E-01 + progress = 0.013864 +RE_014 = 5.8626250115E-01 + progress = 0.084211 +RE_015 = 5.8092041432E-01 + progress = 0.009112 +RE_016 = 5.5557580035E-01 + progress = 0.043628 +RE_017 = 5.4030029900E-01 + progress = 0.027495 +RE_018 = 4.8581720396E-01 + progress = 0.100839 +RE_019 = 4.4057191663E-01 + progress = 0.093132 +RE_020 = 3.5141849997E-01 + progress = 0.202358 +RE_021 = 2.8697071400E-01 + progress = 0.183393 +RE_022 = 2.7164455997E-01 + progress = 0.053407 +RE_023 = 2.0993391337E-01 + progress = 0.227174 +RE_024 = 2.0648259267E-01 + progress = 0.016440 +RE_025 = 1.7405335000E-01 + progress = 0.157056 +RE_026 = 1.6589143851E-01 + progress = 0.046893 +RE_027 = 1.3152506761E-01 + progress = 0.207162 +RE_028 = 1.2489548682E-01 + progress = 0.050405 +RE_029 = 1.2289702652E-01 + progress = 0.016001 +RE_030 = 1.1405377407E-01 + progress = 0.071957 +RE_031 = 1.1506425649E-01 - progress =-0.008860 +RE_032 = 1.0163897816E-01 + progress = 0.116676 +RE_033 = 9.4688837774E-02 + progress = 0.068381 +RE_034 = 8.0407686868E-02 + progress = 0.150822 +RE_035 = 7.4720169053E-02 + progress = 0.070734 +RE_036 = 7.2612750213E-02 + progress = 0.028204 +RE_037 = 5.9848954419E-02 + progress = 0.175779 +RE_038 = 5.4205720174E-02 + progress = 0.094291 +RE_039 = 5.0752997537E-02 + progress = 0.063697 +RE_040 = 4.9881614267E-02 + progress = 0.017169 +RE_041 = 4.3430562564E-02 + progress = 0.129327 +RE_042 = 4.2804997478E-02 + progress = 0.014404 +RE_043 = 4.0458077610E-02 + progress = 0.054828 +RE_044 = 3.8971225104E-02 + progress = 0.036750 +RE_045 = 3.8782476445E-02 + progress = 0.004843 +RE_046 = 3.8107743376E-02 + progress = 0.017398 +RE_047 = 3.8042463384E-02 + progress = 0.001713 +RE_048 = 3.4010436479E-02 + progress = 0.105988 +RE_049 = 3.4015629555E-02 - progress =-0.000153 +RE_050 = 2.6357389144E-02 + progress = 0.225139 +RE_051 = 2.3979187860E-02 + progress = 0.090229 +RE_052 = 2.1411268944E-02 + progress = 0.107089 +RE_053 = 1.6496459448E-02 + progress = 0.229543 +RE_054 = 1.6240017512E-02 + progress = 0.015545 +RE_055 = 1.2621987428E-02 + progress = 0.222785 +RE_056 = 1.1453349729E-02 + progress = 0.092587 +RE_057 = 9.3816339861E-03 + progress = 0.180883 +RE_058 = 8.8558870440E-03 + progress = 0.056040 +RE_059 = 7.1478696008E-03 + progress = 0.192868 +RE_060 = 6.1443183064E-03 + progress = 0.140399 +RE_061 = 4.7136141051E-03 + progress = 0.232850 +RE_062 = 4.5823253993E-03 + progress = 0.027853 +RE_063 = 3.9099429180E-03 + progress = 0.146734 +RE_064 = 3.5011926943E-03 + progress = 0.104541 +RE_065 = 3.1812887549E-03 + progress = 0.091370 +RE_066 = 2.9857730118E-03 + progress = 0.061458 +RE_067 = 2.9012853606E-03 + progress = 0.028297 +RE_068 = 2.5654354586E-03 + progress = 0.115759 +RE_069 = 2.5625276067E-03 + progress = 0.001133 +RE_070 = 2.1530289600E-03 + progress = 0.159803 +RE_071 = 1.8520268267E-03 + progress = 0.139804 +RE_072 = 1.6856447935E-03 + progress = 0.089838 +RE_073 = 1.4393122669E-03 + progress = 0.146135 +RE_074 = 1.3643912001E-03 + progress = 0.052053 +RE_075 = 1.0241655327E-03 + progress = 0.249361 +RE_076 = 1.0251140206E-03 - progress =-0.000926 +RE_077 = 9.1571464409E-04 + progress = 0.106719 +RE_078 = 9.7071755661E-04 - progress =-0.060066 +RE_079 = 8.9403089901E-04 + progress = 0.079000 +RE_080 = 9.2002503538E-04 - progress =-0.029075 +RE_081 = 9.3787645630E-04 - progress =-0.019403 +RE_082 = 8.6722101894E-04 + progress = 0.075336 +RE_083 = 8.8557560416E-04 - progress =-0.021165 +RE_084 = 8.0950308986E-04 + progress = 0.085902 +RE_085 = 7.2853108413E-04 + progress = 0.100027 +RE_086 = 6.5094829252E-04 + progress = 0.106492 +RE_087 = 4.7243289908E-04 + progress = 0.274239 +RE_088 = 4.4328592324E-04 + progress = 0.061695 +RE_089 = 3.5079899837E-04 + progress = 0.208639 +RE_090 = 3.0105633359E-04 + progress = 0.141798 +RE_091 = 2.7779086100E-04 + progress = 0.077279 +RE_092 = 2.7113080032E-04 + progress = 0.023975 +RE_093 = 2.5673546001E-04 + progress = 0.053094 +RE_094 = 2.3146460129E-04 + progress = 0.098432 +RE_095 = 1.8760145879E-04 + progress = 0.189503 +RE_096 = 1.6798748983E-04 + progress = 0.104551 +RE_097 = 1.4774187015E-04 + progress = 0.120519 +RE_098 = 1.0971931154E-04 + progress = 0.257358 +RE_099 = 1.0297369705E-04 + progress = 0.061481 +RE_100 = 7.4632458566E-05 + progress = 0.275228 +RE_101 = 7.8526782657E-05 - progress =-0.052180 +RE_102 = 7.1280308087E-05 + progress = 0.092280 +RE_103 = 6.6830174152E-05 + progress = 0.062431 +RE_104 = 5.4366139861E-05 + progress = 0.186503 +RE_105 = 4.9678803626E-05 + progress = 0.086218 +RE_106 = 4.8003804903E-05 + progress = 0.033717 +RE_107 = 4.5696520045E-05 + progress = 0.048065 +RE_108 = 3.4021698751E-05 + progress = 0.255486 +RE_109 = 2.9989176657E-05 + progress = 0.118528 +RE_110 = 2.6935935332E-05 + progress = 0.101811 +RE_111 = 2.2240422959E-05 + progress = 0.174321 +RE_112 = 1.9902906517E-05 + progress = 0.105102 +RE_113 = 1.9111577704E-05 + progress = 0.039759 +RE_114 = 1.7570611924E-05 + progress = 0.080630 +RE_115 = 1.6223686966E-05 + progress = 0.076658 +RE_116 = 1.3677109467E-05 + progress = 0.156967 +RE_117 = 1.2654954941E-05 + progress = 0.074735 +RE_118 = 1.1946619682E-05 + progress = 0.055973 +RE_119 = 1.1824881310E-05 + progress = 0.010190 +RE_120 = 1.1891527868E-05 - progress =-0.005636 +RE_121 = 1.1911629484E-05 - progress =-0.001690 +RE_122 = 1.0651746081E-05 + progress = 0.105769 +RE_123 = 9.4266500426E-06 + progress = 0.115014 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 123 +Total number of matrix-vector products: 123 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4778 +--Everything below is processor times-- +Total time: 0.4744 + Initialization time: 0.1108 + init interaction: 0.0000 + init Dmatrix: 0.0070 + FFT setup: 0.1029 + make particle: 0.0003 + Internal fields: 0.3630 + one solution: 0.3630 + matvec products: 0.3442 + incident beam: 0.0016 + init solver: 0.0035 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/9.375_9.375/CrossSec-Y b/examples/EELS-sphere/scan/9.375_9.375/CrossSec-Y new file mode 100644 index 00000000..a6cea126 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_9.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.310652811e-23 +Qext = 7.345393222e-28 +Cabs = 1.243218428e-23 +Qabs = 6.967465478e-28 +Cenh = 1.3106528108E-23 +Crad = 6.7434383068E-25 + +EELS and Cathodoluminescence + +Peels = 2.6216213660E-02 +Pcl = 1.3488501150E-03 diff --git a/examples/EELS-sphere/scan/9.375_9.375/log b/examples/EELS-sphere/scan/9.375_9.375/log new file mode 100644 index 00000000..87fbdc54 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_9.375/log @@ -0,0 +1,183 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/9.375_9.375 -beam electron 100 9.375 9.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (9.375,9.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 3.8715542578E-01 + progress = 0.612845 +RE_002 = 3.4883704260E-01 + progress = 0.098974 +RE_003 = 3.7137651697E-01 - progress =-0.064613 +RE_004 = 3.9096225198E-01 - progress =-0.052738 +RE_005 = 3.2834308139E-01 + progress = 0.160167 +RE_006 = 3.2410020007E-01 + progress = 0.012922 +RE_007 = 3.2599024205E-01 - progress =-0.005832 +RE_008 = 3.2255997946E-01 + progress = 0.010523 +RE_009 = 2.3568893715E-01 + progress = 0.269317 +RE_010 = 1.9554801734E-01 + progress = 0.170313 +RE_011 = 1.9755282379E-01 - progress =-0.010252 +RE_012 = 1.8383114162E-01 + progress = 0.069458 +RE_013 = 1.8290309008E-01 + progress = 0.005048 +RE_014 = 1.8228334804E-01 + progress = 0.003388 +RE_015 = 1.5208928202E-01 + progress = 0.165644 +RE_016 = 1.3975084221E-01 + progress = 0.081126 +RE_017 = 1.2951609866E-01 + progress = 0.073236 +RE_018 = 1.1517181849E-01 + progress = 0.110753 +RE_019 = 8.8678316193E-02 + progress = 0.230035 +RE_020 = 7.7018274122E-02 + progress = 0.131487 +RE_021 = 7.3875656111E-02 + progress = 0.040804 +RE_022 = 7.2351384659E-02 + progress = 0.020633 +RE_023 = 6.8137344711E-02 + progress = 0.058244 +RE_024 = 5.6633459675E-02 + progress = 0.168834 +RE_025 = 5.5286633379E-02 + progress = 0.023781 +RE_026 = 5.3630142733E-02 + progress = 0.029962 +RE_027 = 5.4277758132E-02 - progress =-0.012076 +RE_028 = 5.1281946191E-02 + progress = 0.055194 +RE_029 = 4.7761771224E-02 + progress = 0.068644 +RE_030 = 4.6863455323E-02 + progress = 0.018808 +RE_031 = 4.1633655408E-02 + progress = 0.111597 +RE_032 = 3.7285780903E-02 + progress = 0.104432 +RE_033 = 3.6687095462E-02 + progress = 0.016057 +RE_034 = 3.7400161408E-02 - progress =-0.019436 +RE_035 = 3.2144722144E-02 + progress = 0.140519 +RE_036 = 3.0633108638E-02 + progress = 0.047025 +RE_037 = 2.6981985174E-02 + progress = 0.119189 +RE_038 = 2.2723590352E-02 + progress = 0.157824 +RE_039 = 2.2342990127E-02 + progress = 0.016749 +RE_040 = 1.8145602664E-02 + progress = 0.187861 +RE_041 = 1.5381771563E-02 + progress = 0.152314 +RE_042 = 1.3576024211E-02 + progress = 0.117395 +RE_043 = 1.2462799922E-02 + progress = 0.081999 +RE_044 = 1.0969312144E-02 + progress = 0.119836 +RE_045 = 9.0663398404E-03 + progress = 0.173481 +RE_046 = 7.3578170514E-03 + progress = 0.188447 +RE_047 = 6.5917958724E-03 + progress = 0.104110 +RE_048 = 6.0602607866E-03 + progress = 0.080636 +RE_049 = 5.7966033461E-03 + progress = 0.043506 +RE_050 = 5.6745993515E-03 + progress = 0.021047 +RE_051 = 5.6186054488E-03 + progress = 0.009867 +RE_052 = 5.2074900791E-03 + progress = 0.073170 +RE_053 = 4.3756895941E-03 + progress = 0.159732 +RE_054 = 3.5316730516E-03 + progress = 0.192888 +RE_055 = 3.2359401950E-03 + progress = 0.083737 +RE_056 = 2.7340193428E-03 + progress = 0.155108 +RE_057 = 2.4782148926E-03 + progress = 0.093564 +RE_058 = 1.9385721011E-03 + progress = 0.217755 +RE_059 = 1.8907286592E-03 + progress = 0.024680 +RE_060 = 1.6920831737E-03 + progress = 0.105063 +RE_061 = 1.6826598493E-03 + progress = 0.005569 +RE_062 = 1.5497357321E-03 + progress = 0.078996 +RE_063 = 1.4930482745E-03 + progress = 0.036579 +RE_064 = 1.3912276002E-03 + progress = 0.068197 +RE_065 = 1.2979565545E-03 + progress = 0.067042 +RE_066 = 1.2622408368E-03 + progress = 0.027517 +RE_067 = 1.2648380984E-03 - progress =-0.002058 +RE_068 = 1.2037489454E-03 + progress = 0.048298 +RE_069 = 1.1671911960E-03 + progress = 0.030370 +RE_070 = 1.1132936832E-03 + progress = 0.046177 +RE_071 = 1.0898553766E-03 + progress = 0.021053 +RE_072 = 1.0706982109E-03 + progress = 0.017578 +RE_073 = 1.0792541538E-03 - progress =-0.007991 +RE_074 = 1.0820399444E-03 - progress =-0.002581 +RE_075 = 9.9818869977E-04 + progress = 0.077494 +RE_076 = 9.3925771716E-04 + progress = 0.059038 +RE_077 = 7.2916759824E-04 + progress = 0.223677 +RE_078 = 7.5612259103E-04 - progress =-0.036967 +RE_079 = 7.7570007531E-04 - progress =-0.025892 +RE_080 = 7.5553790449E-04 -+ progress = 0.025992 +RE_081 = 4.4468703315E-04 + progress = 0.411430 +RE_082 = 3.7923936251E-04 + progress = 0.147177 +RE_083 = 3.7563228455E-04 + progress = 0.009511 +RE_084 = 3.7200011274E-04 + progress = 0.009669 +RE_085 = 3.7933229948E-04 - progress =-0.019710 +RE_086 = 3.7270481394E-04 -+ progress = 0.017471 +RE_087 = 3.2067967152E-04 + progress = 0.139588 +RE_088 = 2.9167079690E-04 + progress = 0.090461 +RE_089 = 2.9221381236E-04 - progress =-0.001862 +RE_090 = 2.7712525281E-04 + progress = 0.051635 +RE_091 = 2.6388910270E-04 + progress = 0.047762 +RE_092 = 2.6231139248E-04 + progress = 0.005979 +RE_093 = 1.7127152222E-04 + progress = 0.347068 +RE_094 = 1.0838153569E-04 + progress = 0.367195 +RE_095 = 1.0943074887E-04 - progress =-0.009681 +RE_096 = 1.0129455572E-04 + progress = 0.074350 +RE_097 = 7.2193350023E-05 + progress = 0.287293 +RE_098 = 6.8391287671E-05 + progress = 0.052665 +RE_099 = 5.6318165593E-05 + progress = 0.176530 +RE_100 = 5.2492511368E-05 + progress = 0.067929 +RE_101 = 4.6942592754E-05 + progress = 0.105728 +RE_102 = 4.7947850697E-05 - progress =-0.021415 +RE_103 = 4.7884761598E-05 -+ progress = 0.001316 +RE_104 = 4.5649388249E-05 + progress = 0.046682 +RE_105 = 4.5176281862E-05 + progress = 0.010364 +RE_106 = 4.6109037473E-05 - progress =-0.020647 +RE_107 = 4.7264881874E-05 - progress =-0.025068 +RE_108 = 4.8439967202E-05 - progress =-0.024862 +RE_109 = 4.7137170411E-05 -+ progress = 0.026895 +RE_110 = 4.5113164896E-05 + progress = 0.042939 +RE_111 = 4.3926712034E-05 + progress = 0.026299 +RE_112 = 4.3989663111E-05 - progress =-0.001433 +RE_113 = 2.5900103919E-05 + progress = 0.411223 +RE_114 = 1.9942949607E-05 + progress = 0.230005 +RE_115 = 1.7350390916E-05 + progress = 0.129999 +RE_116 = 1.6907458315E-05 + progress = 0.025529 +RE_117 = 1.5526470491E-05 + progress = 0.081679 +RE_118 = 1.5189401863E-05 + progress = 0.021709 +RE_119 = 1.3903811776E-05 + progress = 0.084637 +RE_120 = 8.0330932990E-06 + progress = 0.422238 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 120 +Total number of matrix-vector products: 120 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5020 +--Everything below is processor times-- +Total time: 0.4865 + Initialization time: 0.1119 + init interaction: 0.0000 + init Dmatrix: 0.0058 + FFT setup: 0.1055 + make particle: 0.0001 + Internal fields: 0.3738 + one solution: 0.3738 + matvec products: 0.3548 + incident beam: 0.0014 + init solver: 0.0038 + one iteration: 0.0033 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/9.375_93.75/CrossSec-Y b/examples/EELS-sphere/scan/9.375_93.75/CrossSec-Y new file mode 100644 index 00000000..29119f86 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_93.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.591037234e-24 +Qext = 1.452115097e-28 +Cabs = 2.366250641e-24 +Qabs = 1.326136203e-28 +Cenh = 2.5910372345E-24 +Crad = 2.2478659306E-25 + +EELS and Cathodoluminescence + +Peels = 5.1826986659E-03 +Pcl = 4.4962733862E-04 diff --git a/examples/EELS-sphere/scan/9.375_93.75/log b/examples/EELS-sphere/scan/9.375_93.75/log new file mode 100644 index 00000000..d9963186 --- /dev/null +++ b/examples/EELS-sphere/scan/9.375_93.75/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/9.375_93.75 -beam electron 100 9.375 93.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (9.375,93.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.0513112963E-01 + progress = 0.094869 +RE_002 = 9.2640971505E-01 - progress =-0.023509 +RE_003 = 9.5037405926E-01 - progress =-0.025868 +RE_004 = 1.0086750652E+00 - progress =-0.061345 +RE_005 = 9.1164222851E-01 -+ progress = 0.096198 +RE_006 = 8.9026926675E-01 + progress = 0.023444 +RE_007 = 8.4261660859E-01 + progress = 0.053526 +RE_008 = 8.3039298000E-01 + progress = 0.014507 +RE_009 = 7.9226704955E-01 + progress = 0.045913 +RE_010 = 7.5966184439E-01 + progress = 0.041154 +RE_011 = 6.6089707002E-01 + progress = 0.130011 +RE_012 = 5.6422381877E-01 + progress = 0.146276 +RE_013 = 5.3980147454E-01 + progress = 0.043285 +RE_014 = 4.8453430405E-01 + progress = 0.102384 +RE_015 = 4.5137984642E-01 + progress = 0.068425 +RE_016 = 4.0963901234E-01 + progress = 0.092474 +RE_017 = 3.9227029535E-01 + progress = 0.042400 +RE_018 = 3.4034181187E-01 + progress = 0.132379 +RE_019 = 3.2564459767E-01 + progress = 0.043184 +RE_020 = 3.1080700177E-01 + progress = 0.045564 +RE_021 = 2.9411172568E-01 + progress = 0.053716 +RE_022 = 2.8443266491E-01 + progress = 0.032909 +RE_023 = 2.4109498961E-01 + progress = 0.152365 +RE_024 = 2.3941665285E-01 + progress = 0.006961 +RE_025 = 2.0737733199E-01 + progress = 0.133822 +RE_026 = 2.0268651142E-01 + progress = 0.022620 +RE_027 = 1.4934582378E-01 + progress = 0.263168 +RE_028 = 1.4812680978E-01 + progress = 0.008162 +RE_029 = 1.4679758701E-01 + progress = 0.008974 +RE_030 = 1.1427173237E-01 + progress = 0.221569 +RE_031 = 1.0574951994E-01 + progress = 0.074578 +RE_032 = 7.9460503709E-02 + progress = 0.248597 +RE_033 = 7.8992836783E-02 + progress = 0.005886 +RE_034 = 6.2644758833E-02 + progress = 0.206956 +RE_035 = 6.3158079503E-02 - progress =-0.008194 +RE_036 = 5.6495813493E-02 + progress = 0.105486 +RE_037 = 5.6003873549E-02 + progress = 0.008708 +RE_038 = 5.6582593826E-02 - progress =-0.010334 +RE_039 = 5.7146318989E-02 - progress =-0.009963 +RE_040 = 5.8572674638E-02 - progress =-0.024960 +RE_041 = 5.6886377448E-02 -+ progress = 0.028790 +RE_042 = 5.5055292588E-02 + progress = 0.032188 +RE_043 = 5.3794364055E-02 + progress = 0.022903 +RE_044 = 5.2103668344E-02 + progress = 0.031429 +RE_045 = 4.9743248807E-02 + progress = 0.045302 +RE_046 = 4.6646190597E-02 + progress = 0.062261 +RE_047 = 4.4751840321E-02 + progress = 0.040611 +RE_048 = 2.9574008302E-02 + progress = 0.339155 +RE_049 = 2.5727626455E-02 + progress = 0.130060 +RE_050 = 1.4760709511E-02 + progress = 0.426270 +RE_051 = 1.3272371793E-02 + progress = 0.100831 +RE_052 = 1.2771999122E-02 + progress = 0.037700 +RE_053 = 1.0408219918E-02 + progress = 0.185075 +RE_054 = 8.8577530143E-03 + progress = 0.148966 +RE_055 = 8.9739095964E-03 - progress =-0.013114 +RE_056 = 7.9642711862E-03 + progress = 0.112508 +RE_057 = 7.8721684173E-03 + progress = 0.011564 +RE_058 = 6.9818089032E-03 + progress = 0.113102 +RE_059 = 6.2402550285E-03 + progress = 0.106212 +RE_060 = 6.4471695941E-03 - progress =-0.033158 +RE_061 = 5.7853081943E-03 + progress = 0.102659 +RE_062 = 5.7546447116E-03 + progress = 0.005300 +RE_063 = 5.4627357303E-03 + progress = 0.050726 +RE_064 = 4.8773697608E-03 + progress = 0.107156 +RE_065 = 4.6223636997E-03 + progress = 0.052284 +RE_066 = 3.3640851526E-03 + progress = 0.272215 +RE_067 = 3.1763328127E-03 + progress = 0.055811 +RE_068 = 2.3135267059E-03 + progress = 0.271636 +RE_069 = 2.1360479408E-03 + progress = 0.076714 +RE_070 = 1.9078496833E-03 + progress = 0.106832 +RE_071 = 1.7730494086E-03 + progress = 0.070656 +RE_072 = 1.3768159261E-03 + progress = 0.223476 +RE_073 = 1.3098006446E-03 + progress = 0.048674 +RE_074 = 1.2013604736E-03 + progress = 0.082791 +RE_075 = 1.0830246653E-03 + progress = 0.098501 +RE_076 = 1.0835189129E-03 - progress =-0.000456 +RE_077 = 9.5224101636E-04 + progress = 0.121159 +RE_078 = 9.7551659393E-04 - progress =-0.024443 +RE_079 = 8.7789226319E-04 + progress = 0.100074 +RE_080 = 8.2085217096E-04 + progress = 0.064974 +RE_081 = 8.2360342814E-04 - progress =-0.003352 +RE_082 = 5.8095549660E-04 + progress = 0.294617 +RE_083 = 5.7997438091E-04 + progress = 0.001689 +RE_084 = 4.9624206715E-04 + progress = 0.144372 +RE_085 = 4.4876199797E-04 + progress = 0.095679 +RE_086 = 4.0971797903E-04 + progress = 0.087004 +RE_087 = 4.0467163770E-04 + progress = 0.012317 +RE_088 = 3.7424145377E-04 + progress = 0.075197 +RE_089 = 3.3925344615E-04 + progress = 0.093490 +RE_090 = 3.2091914996E-04 + progress = 0.054043 +RE_091 = 2.7177086752E-04 + progress = 0.153148 +RE_092 = 2.4324470279E-04 + progress = 0.104964 +RE_093 = 2.1303393652E-04 + progress = 0.124199 +RE_094 = 1.7123919245E-04 + progress = 0.196188 +RE_095 = 1.5853387920E-04 + progress = 0.074196 +RE_096 = 1.4300513113E-04 + progress = 0.097952 +RE_097 = 1.3201128088E-04 + progress = 0.076877 +RE_098 = 1.2596861159E-04 + progress = 0.045774 +RE_099 = 1.0501083980E-04 + progress = 0.166373 +RE_100 = 9.5454581506E-05 + progress = 0.091003 +RE_101 = 9.0336256272E-05 + progress = 0.053621 +RE_102 = 7.4477102574E-05 + progress = 0.175557 +RE_103 = 7.0199424328E-05 + progress = 0.057436 +RE_104 = 4.9418957383E-05 + progress = 0.296020 +RE_105 = 4.9907573370E-05 - progress =-0.009887 +RE_106 = 4.3873073696E-05 + progress = 0.120914 +RE_107 = 4.2002912833E-05 + progress = 0.042627 +RE_108 = 3.2322710737E-05 + progress = 0.230465 +RE_109 = 3.0662564074E-05 + progress = 0.051362 +RE_110 = 2.6752863977E-05 + progress = 0.127507 +RE_111 = 2.4529394581E-05 + progress = 0.083111 +RE_112 = 2.3443244625E-05 + progress = 0.044280 +RE_113 = 2.1866068215E-05 + progress = 0.067276 +RE_114 = 1.9495381491E-05 + progress = 0.108419 +RE_115 = 1.8669420995E-05 + progress = 0.042367 +RE_116 = 1.6544604598E-05 + progress = 0.113813 +RE_117 = 1.4678963672E-05 + progress = 0.112764 +RE_118 = 1.3775554710E-05 + progress = 0.061544 +RE_119 = 1.3482832305E-05 + progress = 0.021249 +RE_120 = 1.3228701680E-05 + progress = 0.018848 +RE_121 = 1.3041900121E-05 + progress = 0.014121 +RE_122 = 1.2902759088E-05 + progress = 0.010669 +RE_123 = 1.1885892295E-05 + progress = 0.078810 +RE_124 = 1.1228556397E-05 + progress = 0.055304 +RE_125 = 1.0404056622E-05 + progress = 0.073429 +RE_126 = 9.3367522219E-06 + progress = 0.102585 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5191 +--Everything below is processor times-- +Total time: 0.5079 + Initialization time: 0.1336 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1265 + make particle: 0.0003 + Internal fields: 0.3735 + one solution: 0.3735 + matvec products: 0.3534 + incident beam: 0.0016 + init solver: 0.0037 + one iteration: 0.0032 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/93.75_0.0/CrossSec-Y b/examples/EELS-sphere/scan/93.75_0.0/CrossSec-Y new file mode 100644 index 00000000..ee85d64f --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_0.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.742480678e-24 +Qext = 1.536989721e-28 +Cabs = 2.503970816e-24 +Qabs = 1.403319789e-28 +Cenh = 2.7424806781E-24 +Crad = 2.3850986243E-25 + +EELS and Cathodoluminescence + +Peels = 5.4856220369E-03 +Pcl = 4.7707718337E-04 diff --git a/examples/EELS-sphere/scan/93.75_0.0/log b/examples/EELS-sphere/scan/93.75_0.0/log new file mode 100644 index 00000000..e926393d --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_0.0/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/93.75_0.0 -beam electron 100 93.75 0.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (93.75,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.5391280077E-01 + progress = 0.046087 +RE_002 = 9.8594286267E-01 - progress =-0.033578 +RE_003 = 1.0172491892E+00 - progress =-0.031753 +RE_004 = 1.0793610674E+00 - progress =-0.061059 +RE_005 = 9.5102191391E-01 + progress = 0.118903 +RE_006 = 9.3267061563E-01 + progress = 0.019296 +RE_007 = 8.5821943591E-01 + progress = 0.079826 +RE_008 = 8.4350177655E-01 + progress = 0.017149 +RE_009 = 7.9690418625E-01 + progress = 0.055243 +RE_010 = 7.7682717428E-01 + progress = 0.025194 +RE_011 = 7.5393121329E-01 + progress = 0.029474 +RE_012 = 6.3900293120E-01 + progress = 0.152439 +RE_013 = 6.2659533357E-01 + progress = 0.019417 +RE_014 = 5.7256635528E-01 + progress = 0.086226 +RE_015 = 5.4144978565E-01 + progress = 0.054346 +RE_016 = 4.8473162170E-01 + progress = 0.104752 +RE_017 = 4.5958630945E-01 + progress = 0.051875 +RE_018 = 3.8094887119E-01 + progress = 0.171105 +RE_019 = 3.4300113169E-01 + progress = 0.099614 +RE_020 = 3.1226920963E-01 + progress = 0.089597 +RE_021 = 2.8538087192E-01 + progress = 0.086106 +RE_022 = 2.7543763608E-01 + progress = 0.034842 +RE_023 = 2.6340830514E-01 + progress = 0.043674 +RE_024 = 2.5396308621E-01 + progress = 0.035858 +RE_025 = 2.1993392898E-01 + progress = 0.133993 +RE_026 = 2.0914948683E-01 + progress = 0.049035 +RE_027 = 1.7171117103E-01 + progress = 0.179003 +RE_028 = 1.6537278957E-01 + progress = 0.036913 +RE_029 = 1.5395235686E-01 + progress = 0.069059 +RE_030 = 1.3821225652E-01 + progress = 0.102240 +RE_031 = 1.3159299740E-01 + progress = 0.047892 +RE_032 = 1.0096507479E-01 + progress = 0.232747 +RE_033 = 8.0370034990E-02 + progress = 0.203982 +RE_034 = 7.7691125979E-02 + progress = 0.033332 +RE_035 = 7.7433840073E-02 + progress = 0.003312 +RE_036 = 6.8887053931E-02 + progress = 0.110375 +RE_037 = 5.4001848524E-02 + progress = 0.216081 +RE_038 = 5.3471338991E-02 + progress = 0.009824 +RE_039 = 5.0073837954E-02 + progress = 0.063539 +RE_040 = 4.5735376549E-02 + progress = 0.086641 +RE_041 = 4.4700806058E-02 + progress = 0.022621 +RE_042 = 4.4968484269E-02 - progress =-0.005988 +RE_043 = 4.4467191562E-02 + progress = 0.011148 +RE_044 = 4.0948626215E-02 + progress = 0.079127 +RE_045 = 3.8982161424E-02 + progress = 0.048023 +RE_046 = 3.1240926322E-02 + progress = 0.198584 +RE_047 = 2.8222177676E-02 + progress = 0.096628 +RE_048 = 2.2621352934E-02 + progress = 0.198455 +RE_049 = 2.0912990745E-02 + progress = 0.075520 +RE_050 = 1.6761572972E-02 + progress = 0.198509 +RE_051 = 1.3507263413E-02 + progress = 0.194153 +RE_052 = 1.2355874324E-02 + progress = 0.085242 +RE_053 = 1.2232547790E-02 + progress = 0.009981 +RE_054 = 9.9864628250E-03 + progress = 0.183615 +RE_055 = 9.7193378490E-03 + progress = 0.026749 +RE_056 = 8.4302100378E-03 + progress = 0.132635 +RE_057 = 7.9525828039E-03 + progress = 0.056657 +RE_058 = 7.5393458235E-03 + progress = 0.051963 +RE_059 = 6.7313431524E-03 + progress = 0.107171 +RE_060 = 5.8383348179E-03 + progress = 0.132664 +RE_061 = 5.0821107127E-03 + progress = 0.129527 +RE_062 = 4.8218434228E-03 + progress = 0.051212 +RE_063 = 4.4478909932E-03 + progress = 0.077554 +RE_064 = 3.5730922031E-03 + progress = 0.196677 +RE_065 = 3.0586001935E-03 + progress = 0.143991 +RE_066 = 2.3419350099E-03 + progress = 0.234311 +RE_067 = 2.4336742455E-03 - progress =-0.039172 +RE_068 = 2.0544270550E-03 + progress = 0.155833 +RE_069 = 2.0325377910E-03 + progress = 0.010655 +RE_070 = 1.8848147094E-03 + progress = 0.072679 +RE_071 = 1.8843727199E-03 + progress = 0.000235 +RE_072 = 1.6486727161E-03 + progress = 0.125081 +RE_073 = 1.3947092248E-03 + progress = 0.154041 +RE_074 = 1.3854284582E-03 + progress = 0.006654 +RE_075 = 1.3046570442E-03 + progress = 0.058301 +RE_076 = 1.3110644685E-03 - progress =-0.004911 +RE_077 = 1.2796045571E-03 + progress = 0.023996 +RE_078 = 1.0223652658E-03 + progress = 0.201030 +RE_079 = 9.9187857299E-04 + progress = 0.029820 +RE_080 = 8.4165686426E-04 + progress = 0.151452 +RE_081 = 7.7907781121E-04 + progress = 0.074352 +RE_082 = 6.9091626646E-04 + progress = 0.113161 +RE_083 = 7.0834813254E-04 - progress =-0.025230 +RE_084 = 6.0748543048E-04 + progress = 0.142391 +RE_085 = 6.5674095832E-04 - progress =-0.081081 +RE_086 = 5.5424107308E-04 + progress = 0.156074 +RE_087 = 4.9366883308E-04 + progress = 0.109289 +RE_088 = 4.5334401530E-04 + progress = 0.081684 +RE_089 = 3.8553676844E-04 + progress = 0.149571 +RE_090 = 3.9103174186E-04 - progress =-0.014253 +RE_091 = 3.4396706083E-04 + progress = 0.120360 +RE_092 = 3.2255937890E-04 + progress = 0.062238 +RE_093 = 2.8733679369E-04 + progress = 0.109197 +RE_094 = 2.5223516836E-04 + progress = 0.122162 +RE_095 = 2.3110533954E-04 + progress = 0.083770 +RE_096 = 2.1496969487E-04 + progress = 0.069819 +RE_097 = 1.7955730028E-04 + progress = 0.164732 +RE_098 = 1.5169255832E-04 + progress = 0.155186 +RE_099 = 1.3632947113E-04 + progress = 0.101278 +RE_100 = 1.0427021279E-04 + progress = 0.235160 +RE_101 = 9.4771782170E-05 + progress = 0.091094 +RE_102 = 7.8364725345E-05 + progress = 0.173122 +RE_103 = 7.3747722067E-05 + progress = 0.058917 +RE_104 = 6.7638083939E-05 + progress = 0.082845 +RE_105 = 6.4395490236E-05 + progress = 0.047940 +RE_106 = 5.2836867230E-05 + progress = 0.179494 +RE_107 = 4.7670851335E-05 + progress = 0.097773 +RE_108 = 3.0797346830E-05 + progress = 0.353959 +RE_109 = 2.6931618219E-05 + progress = 0.125521 +RE_110 = 2.4276658602E-05 + progress = 0.098582 +RE_111 = 2.1546972164E-05 + progress = 0.112441 +RE_112 = 1.9207104052E-05 + progress = 0.108594 +RE_113 = 1.8136257604E-05 + progress = 0.055753 +RE_114 = 1.6328948929E-05 + progress = 0.099652 +RE_115 = 1.4889251636E-05 + progress = 0.088168 +RE_116 = 1.3790097521E-05 + progress = 0.073822 +RE_117 = 1.2854875801E-05 + progress = 0.067818 +RE_118 = 1.2604031058E-05 + progress = 0.019514 +RE_119 = 1.2483565889E-05 + progress = 0.009558 +RE_120 = 1.2255164161E-05 + progress = 0.018296 +RE_121 = 1.1603164374E-05 + progress = 0.053202 +RE_122 = 1.1289414513E-05 + progress = 0.027040 +RE_123 = 1.1193393099E-05 + progress = 0.008505 +RE_124 = 1.0673507585E-05 + progress = 0.046446 +RE_125 = 9.0792379083E-06 + progress = 0.149367 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4870 +--Everything below is processor times-- +Total time: 0.4807 + Initialization time: 0.1058 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.0983 + make particle: 0.0002 + Internal fields: 0.3743 + one solution: 0.3743 + matvec products: 0.3548 + incident beam: 0.0016 + init solver: 0.0038 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/93.75_103.125/CrossSec-Y b/examples/EELS-sphere/scan/93.75_103.125/CrossSec-Y new file mode 100644 index 00000000..43a9f27d --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_103.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.642365798e-26 +Qext = 3.722632593e-30 +Cabs = 5.844240694e-26 +Qabs = 3.275333149e-30 +Cenh = 6.6423657985E-26 +Crad = 7.9812510491E-27 + +EELS and Cathodoluminescence + +Peels = 1.3286331784E-04 +Pcl = 1.5964424831E-05 diff --git a/examples/EELS-sphere/scan/93.75_103.125/log b/examples/EELS-sphere/scan/93.75_103.125/log new file mode 100644 index 00000000..9c53d5d3 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_103.125/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/93.75_103.125 -beam electron 100 93.75 103.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (93.75,103.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9586554393E-01 + progress = 0.204134 +RE_002 = 7.6457350074E-01 + progress = 0.039318 +RE_003 = 7.0112230035E-01 + progress = 0.082989 +RE_004 = 6.7693669798E-01 + progress = 0.034496 +RE_005 = 6.9616571666E-01 - progress =-0.028406 +RE_006 = 6.5236717840E-01 + progress = 0.062914 +RE_007 = 6.3732736987E-01 + progress = 0.023054 +RE_008 = 6.0958444812E-01 + progress = 0.043530 +RE_009 = 5.9933514705E-01 + progress = 0.016814 +RE_010 = 6.0208936658E-01 - progress =-0.004595 +RE_011 = 5.7668231501E-01 + progress = 0.042198 +RE_012 = 5.6429151422E-01 + progress = 0.021486 +RE_013 = 5.3876193850E-01 + progress = 0.045242 +RE_014 = 5.1914298447E-01 + progress = 0.036415 +RE_015 = 4.4450604645E-01 + progress = 0.143770 +RE_016 = 4.1913262624E-01 + progress = 0.057082 +RE_017 = 3.3857687563E-01 + progress = 0.192196 +RE_018 = 3.1514206781E-01 + progress = 0.069216 +RE_019 = 3.0691216229E-01 + progress = 0.026115 +RE_020 = 2.9451445146E-01 + progress = 0.040395 +RE_021 = 2.1359912934E-01 + progress = 0.274741 +RE_022 = 1.8643754890E-01 + progress = 0.127161 +RE_023 = 1.2597790329E-01 + progress = 0.324289 +RE_024 = 1.3052726758E-01 - progress =-0.036112 +RE_025 = 1.2699176130E-01 -+ progress = 0.027086 +RE_026 = 1.0971685084E-01 + progress = 0.136032 +RE_027 = 9.7570598158E-02 + progress = 0.110705 +RE_028 = 6.9403361761E-02 + progress = 0.288686 +RE_029 = 6.7233390196E-02 + progress = 0.031266 +RE_030 = 5.9638867839E-02 + progress = 0.112958 +RE_031 = 6.0790073986E-02 - progress =-0.019303 +RE_032 = 5.5329162475E-02 + progress = 0.089832 +RE_033 = 5.2447084302E-02 + progress = 0.052090 +RE_034 = 5.0279019722E-02 + progress = 0.041338 +RE_035 = 4.9553940824E-02 + progress = 0.014421 +RE_036 = 4.8468652183E-02 + progress = 0.021901 +RE_037 = 4.9164186238E-02 - progress =-0.014350 +RE_038 = 4.6601338481E-02 + progress = 0.052128 +RE_039 = 3.4086922208E-02 + progress = 0.268542 +RE_040 = 3.0270795824E-02 + progress = 0.111953 +RE_041 = 2.2954666587E-02 + progress = 0.241689 +RE_042 = 2.1996896770E-02 + progress = 0.041724 +RE_043 = 1.9592645477E-02 + progress = 0.109300 +RE_044 = 1.4909543907E-02 + progress = 0.239023 +RE_045 = 1.4218829680E-02 + progress = 0.046327 +RE_046 = 1.2383131731E-02 + progress = 0.129103 +RE_047 = 1.2911182692E-02 - progress =-0.042643 +RE_048 = 1.1798236076E-02 + progress = 0.086200 +RE_049 = 1.1956537081E-02 - progress =-0.013417 +RE_050 = 1.0298889083E-02 + progress = 0.138639 +RE_051 = 9.6168427564E-03 + progress = 0.066225 +RE_052 = 9.1408943774E-03 + progress = 0.049491 +RE_053 = 9.3409318374E-03 - progress =-0.021884 +RE_054 = 8.8679942000E-03 + progress = 0.050631 +RE_055 = 8.9521470430E-03 - progress =-0.009490 +RE_056 = 7.7149297904E-03 + progress = 0.138203 +RE_057 = 6.8452002583E-03 + progress = 0.112733 +RE_058 = 5.7303913806E-03 + progress = 0.162860 +RE_059 = 5.3726904699E-03 + progress = 0.062422 +RE_060 = 4.4783928111E-03 + progress = 0.166452 +RE_061 = 4.2136195158E-03 + progress = 0.059122 +RE_062 = 4.0646045536E-03 + progress = 0.035365 +RE_063 = 4.0555124389E-03 + progress = 0.002237 +RE_064 = 4.0097867251E-03 + progress = 0.011275 +RE_065 = 3.8543814176E-03 + progress = 0.038757 +RE_066 = 3.7352128186E-03 + progress = 0.030918 +RE_067 = 3.6267306219E-03 + progress = 0.029043 +RE_068 = 2.7276279256E-03 + progress = 0.247910 +RE_069 = 1.8300296923E-03 + progress = 0.329076 +RE_070 = 1.8331321307E-03 - progress =-0.001695 +RE_071 = 1.2545068906E-03 + progress = 0.315648 +RE_072 = 1.2306128174E-03 + progress = 0.019047 +RE_073 = 8.3272516579E-04 + progress = 0.323325 +RE_074 = 8.4400887678E-04 - progress =-0.013550 +RE_075 = 7.6647375402E-04 + progress = 0.091865 +RE_076 = 7.1168030919E-04 + progress = 0.071488 +RE_077 = 6.9787540365E-04 + progress = 0.019398 +RE_078 = 7.0629862664E-04 - progress =-0.012070 +RE_079 = 6.9058230428E-04 + progress = 0.022252 +RE_080 = 6.9748822626E-04 - progress =-0.010000 +RE_081 = 6.9563039094E-04 -+ progress = 0.002664 +RE_082 = 6.9692370722E-04 - progress =-0.001859 +RE_083 = 6.9113813747E-04 -+ progress = 0.008302 +RE_084 = 5.7724607892E-04 + progress = 0.164789 +RE_085 = 5.5785365531E-04 + progress = 0.033595 +RE_086 = 4.9583944670E-04 + progress = 0.111166 +RE_087 = 2.4426590672E-04 + progress = 0.507369 +RE_088 = 1.8845916756E-04 + progress = 0.228467 +RE_089 = 1.7191780910E-04 + progress = 0.087772 +RE_090 = 1.5418656704E-04 + progress = 0.103138 +RE_091 = 1.3758673942E-04 + progress = 0.107661 +RE_092 = 1.3019180571E-04 + progress = 0.053747 +RE_093 = 1.1999339520E-04 + progress = 0.078334 +RE_094 = 1.1265790270E-04 + progress = 0.061132 +RE_095 = 1.0607126864E-04 + progress = 0.058466 +RE_096 = 1.0277281522E-04 + progress = 0.031097 +RE_097 = 9.5457649103E-05 + progress = 0.071178 +RE_098 = 9.3458183065E-05 + progress = 0.020946 +RE_099 = 8.1025710149E-05 + progress = 0.133027 +RE_100 = 7.3245402431E-05 + progress = 0.096023 +RE_101 = 6.6173275863E-05 + progress = 0.096554 +RE_102 = 6.3064953176E-05 + progress = 0.046972 +RE_103 = 5.8087045215E-05 + progress = 0.078933 +RE_104 = 5.2443773464E-05 + progress = 0.097152 +RE_105 = 5.0648960460E-05 + progress = 0.034224 +RE_106 = 4.8777748495E-05 + progress = 0.036945 +RE_107 = 4.4810589916E-05 + progress = 0.081331 +RE_108 = 4.4613211021E-05 + progress = 0.004405 +RE_109 = 3.6503595828E-05 + progress = 0.181776 +RE_110 = 3.6751832443E-05 - progress =-0.006800 +RE_111 = 2.7849090216E-05 + progress = 0.242239 +RE_112 = 2.1595423650E-05 + progress = 0.224556 +RE_113 = 1.9199654182E-05 + progress = 0.110939 +RE_114 = 1.7662109286E-05 + progress = 0.080082 +RE_115 = 1.6921114735E-05 + progress = 0.041954 +RE_116 = 1.6429861090E-05 + progress = 0.029032 +RE_117 = 1.5914346691E-05 + progress = 0.031377 +RE_118 = 1.5540723703E-05 + progress = 0.023477 +RE_119 = 1.5381526514E-05 + progress = 0.010244 +RE_120 = 1.5395099765E-05 - progress =-0.000882 +RE_121 = 1.5453208076E-05 - progress =-0.003774 +RE_122 = 1.5489184121E-05 - progress =-0.002328 +RE_123 = 1.3775088792E-05 + progress = 0.110664 +RE_124 = 1.2193007728E-05 + progress = 0.114851 +RE_125 = 1.0067754920E-05 + progress = 0.174301 +RE_126 = 6.9514020934E-06 + progress = 0.309538 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5122 +--Everything below is processor times-- +Total time: 0.5009 + Initialization time: 0.1048 + init interaction: 0.0000 + init Dmatrix: 0.0059 + FFT setup: 0.0977 + make particle: 0.0002 + Internal fields: 0.3952 + one solution: 0.3952 + matvec products: 0.3745 + incident beam: 0.0018 + init solver: 0.0036 + one iteration: 0.0035 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/93.75_18.75/CrossSec-Y b/examples/EELS-sphere/scan/93.75_18.75/CrossSec-Y new file mode 100644 index 00000000..d07ecb3e --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_18.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.181795283e-24 +Qext = 1.222760456e-28 +Cabs = 1.99146998e-24 +Qabs = 1.11609497e-28 +Cenh = 2.1817952826E-24 +Crad = 1.9032530253E-25 + +EELS and Cathodoluminescence + +Peels = 4.3641161733E-03 +Pcl = 3.8069645562E-04 diff --git a/examples/EELS-sphere/scan/93.75_18.75/log b/examples/EELS-sphere/scan/93.75_18.75/log new file mode 100644 index 00000000..7ca3ee62 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_18.75/log @@ -0,0 +1,191 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/93.75_18.75 -beam electron 100 93.75 18.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (93.75,18.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.1984629282E-01 + progress = 0.180154 +RE_002 = 7.5546976130E-01 + progress = 0.078523 +RE_003 = 8.1153024638E-01 - progress =-0.074206 +RE_004 = 8.1495525170E-01 - progress =-0.004220 +RE_005 = 7.7904983122E-01 -+ progress = 0.044058 +RE_006 = 7.2772680501E-01 + progress = 0.065879 +RE_007 = 6.8644878668E-01 + progress = 0.056722 +RE_008 = 6.5400954619E-01 + progress = 0.047257 +RE_009 = 6.0677020980E-01 + progress = 0.072230 +RE_010 = 5.4834949852E-01 + progress = 0.096281 +RE_011 = 4.5916459869E-01 + progress = 0.162642 +RE_012 = 4.3690879778E-01 + progress = 0.048470 +RE_013 = 4.2801361176E-01 + progress = 0.020359 +RE_014 = 4.2845715840E-01 - progress =-0.001036 +RE_015 = 4.2813105469E-01 -+ progress = 0.000761 +RE_016 = 4.0929956068E-01 + progress = 0.043985 +RE_017 = 4.0597701721E-01 + progress = 0.008118 +RE_018 = 3.4183735743E-01 + progress = 0.157988 +RE_019 = 3.1192230669E-01 + progress = 0.087513 +RE_020 = 2.6545954177E-01 + progress = 0.148956 +RE_021 = 2.5670131351E-01 + progress = 0.032993 +RE_022 = 2.5369043731E-01 + progress = 0.011729 +RE_023 = 2.3068433481E-01 + progress = 0.090686 +RE_024 = 1.9852062543E-01 + progress = 0.139427 +RE_025 = 1.8652099695E-01 + progress = 0.060445 +RE_026 = 1.8765512291E-01 - progress =-0.006080 +RE_027 = 1.5299962586E-01 + progress = 0.184677 +RE_028 = 1.2704413468E-01 + progress = 0.169644 +RE_029 = 9.0588696709E-02 + progress = 0.286951 +RE_030 = 8.9938426915E-02 + progress = 0.007178 +RE_031 = 9.3962628489E-02 - progress =-0.044744 +RE_032 = 9.6574396598E-02 - progress =-0.027796 +RE_033 = 8.9074726874E-02 + progress = 0.077657 +RE_034 = 8.0957902681E-02 + progress = 0.091124 +RE_035 = 6.8751518917E-02 + progress = 0.150774 +RE_036 = 6.2410749852E-02 + progress = 0.092227 +RE_037 = 4.6766879540E-02 + progress = 0.250660 +RE_038 = 4.2979259644E-02 + progress = 0.080989 +RE_039 = 3.9276238172E-02 + progress = 0.086158 +RE_040 = 3.6871770458E-02 + progress = 0.061219 +RE_041 = 3.6168831772E-02 + progress = 0.019064 +RE_042 = 3.5381177130E-02 + progress = 0.021777 +RE_043 = 3.3624425294E-02 + progress = 0.049652 +RE_044 = 3.2793448516E-02 + progress = 0.024713 +RE_045 = 3.1890451675E-02 + progress = 0.027536 +RE_046 = 3.0937133415E-02 + progress = 0.029894 +RE_047 = 2.6576730610E-02 + progress = 0.140944 +RE_048 = 2.3974105126E-02 + progress = 0.097929 +RE_049 = 2.0315955358E-02 + progress = 0.152588 +RE_050 = 1.9991421083E-02 + progress = 0.015974 +RE_051 = 1.7427265735E-02 + progress = 0.128263 +RE_052 = 1.5091281144E-02 + progress = 0.134042 +RE_053 = 1.2722143981E-02 + progress = 0.156987 +RE_054 = 1.2644704771E-02 + progress = 0.006087 +RE_055 = 1.2879571121E-02 - progress =-0.018574 +RE_056 = 1.1636186330E-02 + progress = 0.096539 +RE_057 = 1.1764388338E-02 - progress =-0.011018 +RE_058 = 1.1869943382E-02 - progress =-0.008972 +RE_059 = 1.0256733324E-02 + progress = 0.135907 +RE_060 = 9.8235454093E-03 + progress = 0.042234 +RE_061 = 8.7846202560E-03 + progress = 0.105759 +RE_062 = 7.4927050760E-03 + progress = 0.147066 +RE_063 = 6.3242758214E-03 + progress = 0.155942 +RE_064 = 4.1551724837E-03 + progress = 0.342981 +RE_065 = 4.1041626141E-03 + progress = 0.012276 +RE_066 = 2.6582462875E-03 + progress = 0.352305 +RE_067 = 2.5533030914E-03 + progress = 0.039478 +RE_068 = 1.8843494037E-03 + progress = 0.261995 +RE_069 = 1.6893650173E-03 + progress = 0.103476 +RE_070 = 1.7647281284E-03 - progress =-0.044610 +RE_071 = 1.5923617957E-03 + progress = 0.097673 +RE_072 = 1.5739950692E-03 + progress = 0.011534 +RE_073 = 1.5654620053E-03 + progress = 0.005421 +RE_074 = 1.3252836971E-03 + progress = 0.153423 +RE_075 = 1.1202931780E-03 + progress = 0.154677 +RE_076 = 9.1657259740E-04 + progress = 0.181846 +RE_077 = 9.2200352430E-04 - progress =-0.005925 +RE_078 = 7.2491006596E-04 + progress = 0.213766 +RE_079 = 7.1439334298E-04 + progress = 0.014508 +RE_080 = 6.1604399091E-04 + progress = 0.137668 +RE_081 = 6.0387354725E-04 + progress = 0.019756 +RE_082 = 5.7830615012E-04 + progress = 0.042339 +RE_083 = 5.2798812311E-04 + progress = 0.087009 +RE_084 = 5.3599904687E-04 - progress =-0.015173 +RE_085 = 4.5897127931E-04 + progress = 0.143709 +RE_086 = 4.5087121649E-04 + progress = 0.017648 +RE_087 = 4.3941719217E-04 + progress = 0.025404 +RE_088 = 4.2589780905E-04 + progress = 0.030767 +RE_089 = 3.5851455098E-04 + progress = 0.158215 +RE_090 = 3.4869536553E-04 + progress = 0.027389 +RE_091 = 3.3853317583E-04 + progress = 0.029143 +RE_092 = 3.2214075268E-04 + progress = 0.048422 +RE_093 = 3.1346268521E-04 + progress = 0.026939 +RE_094 = 1.6646110828E-04 + progress = 0.468960 +RE_095 = 1.3183417252E-04 + progress = 0.208018 +RE_096 = 1.0265293908E-04 + progress = 0.221348 +RE_097 = 9.7346231482E-05 + progress = 0.051696 +RE_098 = 9.2462611866E-05 + progress = 0.050168 +RE_099 = 9.4475608747E-05 - progress =-0.021771 +RE_100 = 9.1376449649E-05 + progress = 0.032804 +RE_101 = 8.2004197919E-05 + progress = 0.102567 +RE_102 = 8.0385481413E-05 + progress = 0.019739 +RE_103 = 8.1819683447E-05 - progress =-0.017842 +RE_104 = 6.6281301113E-05 + progress = 0.189910 +RE_105 = 5.6916989147E-05 + progress = 0.141281 +RE_106 = 4.7674744523E-05 + progress = 0.162381 +RE_107 = 4.5296309623E-05 + progress = 0.049889 +RE_108 = 4.6092844427E-05 - progress =-0.017585 +RE_109 = 4.6543693331E-05 - progress =-0.009781 +RE_110 = 4.6990186453E-05 - progress =-0.009593 +RE_111 = 4.5786612665E-05 -+ progress = 0.025613 +RE_112 = 4.5144066744E-05 + progress = 0.014033 +RE_113 = 4.2428196839E-05 + progress = 0.060160 +RE_114 = 3.5286640503E-05 + progress = 0.168321 +RE_115 = 3.1972397745E-05 + progress = 0.093923 +RE_116 = 2.6336645248E-05 + progress = 0.176269 +RE_117 = 2.4207388266E-05 + progress = 0.080848 +RE_118 = 2.0246190157E-05 + progress = 0.163636 +RE_119 = 2.0123930247E-05 + progress = 0.006039 +RE_120 = 2.0134441640E-05 - progress =-0.000522 +RE_121 = 2.0239616212E-05 - progress =-0.005224 +RE_122 = 1.8300284953E-05 + progress = 0.095819 +RE_123 = 1.7222550868E-05 + progress = 0.058892 +RE_124 = 1.5913440545E-05 + progress = 0.076011 +RE_125 = 1.2890075480E-05 + progress = 0.189988 +RE_126 = 1.1413711778E-05 + progress = 0.114535 +RE_127 = 1.0092493140E-05 + progress = 0.115757 +RE_128 = 8.5857915274E-06 + progress = 0.149289 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 128 +Total number of matrix-vector products: 128 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4785 +--Everything below is processor times-- +Total time: 0.4699 + Initialization time: 0.0950 + init interaction: 0.0000 + init Dmatrix: 0.0069 + FFT setup: 0.0872 + make particle: 0.0002 + Internal fields: 0.3744 + one solution: 0.3744 + matvec products: 0.3552 + incident beam: 0.0016 + init solver: 0.0038 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/93.75_28.125/CrossSec-Y b/examples/EELS-sphere/scan/93.75_28.125/CrossSec-Y new file mode 100644 index 00000000..b5535234 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_28.125/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.670304906e-24 +Qext = 9.361019357e-29 +Cabs = 1.521037712e-24 +Qabs = 8.524469643e-29 +Cenh = 1.6703049056E-24 +Crad = 1.4926719391E-25 + +EELS and Cathodoluminescence + +Peels = 3.3410121980E-03 +Pcl = 2.9857034722E-04 diff --git a/examples/EELS-sphere/scan/93.75_28.125/log b/examples/EELS-sphere/scan/93.75_28.125/log new file mode 100644 index 00000000..8b280601 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_28.125/log @@ -0,0 +1,190 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/93.75_28.125 -beam electron 100 93.75 28.125 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (93.75,28.125,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9747550018E-01 + progress = 0.202524 +RE_002 = 7.6673805526E-01 + progress = 0.038543 +RE_003 = 7.9178828493E-01 - progress =-0.032671 +RE_004 = 7.4362817727E-01 + progress = 0.060824 +RE_005 = 7.3161908396E-01 + progress = 0.016149 +RE_006 = 7.1785280578E-01 + progress = 0.018816 +RE_007 = 7.0122734154E-01 + progress = 0.023160 +RE_008 = 6.2317988169E-01 + progress = 0.111301 +RE_009 = 5.8857842056E-01 + progress = 0.055524 +RE_010 = 5.1084236384E-01 + progress = 0.132074 +RE_011 = 4.2989505357E-01 + progress = 0.158458 +RE_012 = 4.1695172497E-01 + progress = 0.030108 +RE_013 = 3.8831839040E-01 + progress = 0.068673 +RE_014 = 3.3191290153E-01 + progress = 0.145256 +RE_015 = 2.9712725885E-01 + progress = 0.104804 +RE_016 = 2.8670819917E-01 + progress = 0.035066 +RE_017 = 2.9226168435E-01 - progress =-0.019370 +RE_018 = 2.3915578987E-01 + progress = 0.181707 +RE_019 = 2.4583902647E-01 - progress =-0.027945 +RE_020 = 2.2138934864E-01 + progress = 0.099454 +RE_021 = 2.1146935652E-01 + progress = 0.044808 +RE_022 = 2.0721556270E-01 + progress = 0.020115 +RE_023 = 2.0919983047E-01 - progress =-0.009576 +RE_024 = 1.8113386727E-01 + progress = 0.134159 +RE_025 = 1.7716702277E-01 + progress = 0.021900 +RE_026 = 1.4386524299E-01 + progress = 0.187968 +RE_027 = 1.3787597575E-01 + progress = 0.041631 +RE_028 = 1.2216120243E-01 + progress = 0.113978 +RE_029 = 1.1776851778E-01 + progress = 0.035958 +RE_030 = 1.0256396106E-01 + progress = 0.129105 +RE_031 = 9.9453065313E-02 + progress = 0.030331 +RE_032 = 8.7880024798E-02 + progress = 0.116367 +RE_033 = 7.9242797478E-02 + progress = 0.098284 +RE_034 = 7.1332688591E-02 + progress = 0.099821 +RE_035 = 6.8155701133E-02 + progress = 0.044538 +RE_036 = 6.3941297709E-02 + progress = 0.061835 +RE_037 = 5.5962379036E-02 + progress = 0.124785 +RE_038 = 5.1848651262E-02 + progress = 0.073509 +RE_039 = 5.2611748776E-02 - progress =-0.014718 +RE_040 = 4.9543389954E-02 + progress = 0.058321 +RE_041 = 4.8399689563E-02 + progress = 0.023085 +RE_042 = 4.6180178354E-02 + progress = 0.045858 +RE_043 = 4.2173771886E-02 + progress = 0.086756 +RE_044 = 3.9548178316E-02 + progress = 0.062257 +RE_045 = 3.7695233701E-02 + progress = 0.046853 +RE_046 = 3.4594008838E-02 + progress = 0.082271 +RE_047 = 3.1339561774E-02 + progress = 0.094075 +RE_048 = 1.9978252252E-02 + progress = 0.362523 +RE_049 = 1.6554296735E-02 + progress = 0.171384 +RE_050 = 1.6307337409E-02 + progress = 0.014918 +RE_051 = 1.4797119241E-02 + progress = 0.092610 +RE_052 = 1.3575429572E-02 + progress = 0.082563 +RE_053 = 1.2450528235E-02 + progress = 0.082863 +RE_054 = 1.1419710026E-02 + progress = 0.082793 +RE_055 = 9.9925637625E-03 + progress = 0.124972 +RE_056 = 9.3566058314E-03 + progress = 0.063643 +RE_057 = 8.7195229118E-03 + progress = 0.068089 +RE_058 = 8.6496333537E-03 + progress = 0.008015 +RE_059 = 8.6947086074E-03 - progress =-0.005211 +RE_060 = 6.6028928825E-03 + progress = 0.240585 +RE_061 = 6.3376178369E-03 + progress = 0.040176 +RE_062 = 5.3787900468E-03 + progress = 0.151292 +RE_063 = 3.7191694625E-03 + progress = 0.308549 +RE_064 = 3.4539811108E-03 + progress = 0.071303 +RE_065 = 3.0028216666E-03 + progress = 0.130620 +RE_066 = 3.1076263227E-03 - progress =-0.034902 +RE_067 = 2.9613841956E-03 + progress = 0.047059 +RE_068 = 3.0529543306E-03 - progress =-0.030921 +RE_069 = 3.0636099846E-03 - progress =-0.003490 +RE_070 = 3.1375118954E-03 - progress =-0.024122 +RE_071 = 2.3982774078E-03 + progress = 0.235612 +RE_072 = 2.2329859464E-03 + progress = 0.068921 +RE_073 = 1.8532674939E-03 + progress = 0.170050 +RE_074 = 1.7944540471E-03 + progress = 0.031735 +RE_075 = 1.5936827332E-03 + progress = 0.111884 +RE_076 = 1.5987962895E-03 - progress =-0.003209 +RE_077 = 1.5613605319E-03 + progress = 0.023415 +RE_078 = 1.3030990582E-03 + progress = 0.165408 +RE_079 = 1.1226981522E-03 + progress = 0.138440 +RE_080 = 8.5390905598E-04 + progress = 0.239414 +RE_081 = 8.1382699150E-04 + progress = 0.046940 +RE_082 = 7.4182407612E-04 + progress = 0.088474 +RE_083 = 7.1040961047E-04 + progress = 0.042348 +RE_084 = 6.6202691061E-04 + progress = 0.068105 +RE_085 = 6.1961076949E-04 + progress = 0.064070 +RE_086 = 4.2830930432E-04 + progress = 0.308745 +RE_087 = 3.8194524269E-04 + progress = 0.108249 +RE_088 = 3.1194756165E-04 + progress = 0.183266 +RE_089 = 2.5470337594E-04 + progress = 0.183506 +RE_090 = 2.2988781790E-04 + progress = 0.097429 +RE_091 = 2.1703529052E-04 + progress = 0.055908 +RE_092 = 2.2763867517E-04 - progress =-0.048856 +RE_093 = 2.1738435076E-04 -+ progress = 0.045046 +RE_094 = 2.1262777309E-04 + progress = 0.021881 +RE_095 = 2.1070623278E-04 + progress = 0.009037 +RE_096 = 2.0601482250E-04 + progress = 0.022265 +RE_097 = 2.1006766373E-04 - progress =-0.019673 +RE_098 = 2.0479984131E-04 + progress = 0.025077 +RE_099 = 2.0884103844E-04 - progress =-0.019732 +RE_100 = 2.1438068364E-04 - progress =-0.026526 +RE_101 = 2.0718019102E-04 -+ progress = 0.033587 +RE_102 = 1.5940564504E-04 + progress = 0.230594 +RE_103 = 1.2768803651E-04 + progress = 0.198974 +RE_104 = 1.1771974629E-04 + progress = 0.078068 +RE_105 = 1.1243312924E-04 + progress = 0.044908 +RE_106 = 1.0374418825E-04 + progress = 0.077281 +RE_107 = 9.8122077336E-05 + progress = 0.054192 +RE_108 = 6.6876250571E-05 + progress = 0.318438 +RE_109 = 5.3160991520E-05 + progress = 0.205084 +RE_110 = 4.4331637679E-05 + progress = 0.166087 +RE_111 = 4.5112402410E-05 - progress =-0.017612 +RE_112 = 4.5412509423E-05 - progress =-0.006652 +RE_113 = 4.5950781432E-05 - progress =-0.011853 +RE_114 = 4.4197506176E-05 + progress = 0.038156 +RE_115 = 4.4254068820E-05 - progress =-0.001280 +RE_116 = 3.8632324026E-05 + progress = 0.127033 +RE_117 = 3.0958447556E-05 + progress = 0.198639 +RE_118 = 2.9479989024E-05 + progress = 0.047756 +RE_119 = 2.4837066776E-05 + progress = 0.157494 +RE_120 = 1.9401940199E-05 + progress = 0.218831 +RE_121 = 1.9087866737E-05 + progress = 0.016188 +RE_122 = 1.7511872440E-05 + progress = 0.082565 +RE_123 = 1.4943602795E-05 + progress = 0.146659 +RE_124 = 1.2654348134E-05 + progress = 0.153193 +RE_125 = 1.2921898532E-05 - progress =-0.021143 +RE_126 = 1.2808841610E-05 -+ progress = 0.008749 +RE_127 = 9.9738237522E-06 + progress = 0.221333 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 127 +Total number of matrix-vector products: 127 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5041 +--Everything below is processor times-- +Total time: 0.4975 + Initialization time: 0.1203 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1129 + make particle: 0.0002 + Internal fields: 0.3763 + one solution: 0.3763 + matvec products: 0.3569 + incident beam: 0.0017 + init solver: 0.0039 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/93.75_37.5/CrossSec-Y b/examples/EELS-sphere/scan/93.75_37.5/CrossSec-Y new file mode 100644 index 00000000..931f62f8 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_37.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.209042109e-24 +Qext = 6.775928482e-29 +Cabs = 1.096857452e-24 +Qabs = 6.147203307e-29 +Cenh = 1.2090421087E-24 +Crad = 1.1218465685E-25 + +EELS and Cathodoluminescence + +Peels = 2.4183754832E-03 +Pcl = 2.2439633968E-04 diff --git a/examples/EELS-sphere/scan/93.75_37.5/log b/examples/EELS-sphere/scan/93.75_37.5/log new file mode 100644 index 00000000..997da511 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_37.5/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/93.75_37.5 -beam electron 100 93.75 37.5 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (93.75,37.5,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0288148108E-01 + progress = 0.197119 +RE_002 = 7.4759228014E-01 + progress = 0.068863 +RE_003 = 8.0393896056E-01 - progress =-0.075371 +RE_004 = 7.3961240243E-01 + progress = 0.080014 +RE_005 = 6.8497136701E-01 + progress = 0.073878 +RE_006 = 6.7534516128E-01 + progress = 0.014053 +RE_007 = 6.5752703048E-01 + progress = 0.026384 +RE_008 = 5.7367249733E-01 + progress = 0.127530 +RE_009 = 5.0149514568E-01 + progress = 0.125816 +RE_010 = 4.6409713312E-01 + progress = 0.074573 +RE_011 = 4.4862299930E-01 + progress = 0.033342 +RE_012 = 4.4967834958E-01 - progress =-0.002352 +RE_013 = 4.6232083413E-01 - progress =-0.028115 +RE_014 = 3.9326951123E-01 + progress = 0.149358 +RE_015 = 3.7219946243E-01 + progress = 0.053577 +RE_016 = 3.7424103295E-01 - progress =-0.005485 +RE_017 = 3.6565592557E-01 + progress = 0.022940 +RE_018 = 2.7079204065E-01 + progress = 0.259435 +RE_019 = 2.5733777147E-01 + progress = 0.049685 +RE_020 = 2.1985427347E-01 + progress = 0.145659 +RE_021 = 1.9405501667E-01 + progress = 0.117347 +RE_022 = 1.8018864831E-01 + progress = 0.071456 +RE_023 = 1.7112746240E-01 + progress = 0.050287 +RE_024 = 1.5577162980E-01 + progress = 0.089733 +RE_025 = 1.4644298987E-01 + progress = 0.059887 +RE_026 = 1.4977721855E-01 - progress =-0.022768 +RE_027 = 1.4100984857E-01 + progress = 0.058536 +RE_028 = 1.4325261384E-01 - progress =-0.015905 +RE_029 = 1.3712448847E-01 + progress = 0.042778 +RE_030 = 1.3588584505E-01 + progress = 0.009033 +RE_031 = 8.7953468406E-02 + progress = 0.352740 +RE_032 = 8.2644938418E-02 + progress = 0.060356 +RE_033 = 6.7089599751E-02 + progress = 0.188219 +RE_034 = 6.9023503552E-02 - progress =-0.028826 +RE_035 = 6.1595985281E-02 + progress = 0.107609 +RE_036 = 6.1968685679E-02 - progress =-0.006051 +RE_037 = 5.8145432170E-02 + progress = 0.061697 +RE_038 = 4.8931484367E-02 + progress = 0.158464 +RE_039 = 4.3460636547E-02 + progress = 0.111806 +RE_040 = 3.8360632714E-02 + progress = 0.117348 +RE_041 = 3.7637983107E-02 + progress = 0.018838 +RE_042 = 3.7852612066E-02 - progress =-0.005702 +RE_043 = 3.4201401621E-02 + progress = 0.096459 +RE_044 = 2.7424801412E-02 + progress = 0.198138 +RE_045 = 2.6283317354E-02 + progress = 0.041622 +RE_046 = 2.4543499603E-02 + progress = 0.066195 +RE_047 = 2.4226129756E-02 + progress = 0.012931 +RE_048 = 2.4465497355E-02 - progress =-0.009881 +RE_049 = 2.3719182781E-02 + progress = 0.030505 +RE_050 = 2.3882866091E-02 - progress =-0.006901 +RE_051 = 2.1215545132E-02 + progress = 0.111683 +RE_052 = 1.8793277322E-02 + progress = 0.114174 +RE_053 = 1.6080986079E-02 + progress = 0.144322 +RE_054 = 1.4877840480E-02 + progress = 0.074818 +RE_055 = 1.3851545755E-02 + progress = 0.068981 +RE_056 = 1.3208477635E-02 + progress = 0.046426 +RE_057 = 1.2028397693E-02 + progress = 0.089343 +RE_058 = 1.0789280106E-02 + progress = 0.103016 +RE_059 = 1.0658835951E-02 + progress = 0.012090 +RE_060 = 8.3466500572E-03 + progress = 0.216927 +RE_061 = 8.4838230172E-03 - progress =-0.016434 +RE_062 = 6.9753358010E-03 + progress = 0.177807 +RE_063 = 6.1930488350E-03 + progress = 0.112150 +RE_064 = 5.1419973417E-03 + progress = 0.169715 +RE_065 = 4.5468997626E-03 + progress = 0.115733 +RE_066 = 4.3603144724E-03 + progress = 0.041036 +RE_067 = 3.7217452079E-03 + progress = 0.146450 +RE_068 = 3.3800479245E-03 + progress = 0.091811 +RE_069 = 3.2137754896E-03 + progress = 0.049192 +RE_070 = 3.0111418191E-03 + progress = 0.063052 +RE_071 = 2.9207647066E-03 + progress = 0.030014 +RE_072 = 2.4014479263E-03 + progress = 0.177802 +RE_073 = 2.3443491126E-03 + progress = 0.023777 +RE_074 = 1.9400615676E-03 + progress = 0.172452 +RE_075 = 1.5303899931E-03 + progress = 0.211164 +RE_076 = 1.1956417199E-03 + progress = 0.218734 +RE_077 = 1.0741435911E-03 + progress = 0.101618 +RE_078 = 1.0287814004E-03 + progress = 0.042231 +RE_079 = 1.0116349914E-03 + progress = 0.016667 +RE_080 = 9.1918912462E-04 + progress = 0.091383 +RE_081 = 8.9389962341E-04 + progress = 0.027513 +RE_082 = 8.4410127348E-04 + progress = 0.055709 +RE_083 = 7.5653793003E-04 + progress = 0.103736 +RE_084 = 5.8655344969E-04 + progress = 0.224687 +RE_085 = 5.4858758437E-04 + progress = 0.064727 +RE_086 = 4.5444004107E-04 + progress = 0.171618 +RE_087 = 4.2361982474E-04 + progress = 0.067820 +RE_088 = 3.7949784972E-04 + progress = 0.104155 +RE_089 = 3.2153985318E-04 + progress = 0.152723 +RE_090 = 2.6319933303E-04 + progress = 0.181441 +RE_091 = 2.3501513494E-04 + progress = 0.107083 +RE_092 = 2.2755451663E-04 + progress = 0.031745 +RE_093 = 2.0916450274E-04 + progress = 0.080816 +RE_094 = 1.8835285632E-04 + progress = 0.099499 +RE_095 = 1.7220203726E-04 + progress = 0.085748 +RE_096 = 1.6940306780E-04 + progress = 0.016254 +RE_097 = 1.4858283621E-04 + progress = 0.122904 +RE_098 = 1.4692237276E-04 + progress = 0.011175 +RE_099 = 1.1829821320E-04 + progress = 0.194825 +RE_100 = 1.0142463614E-04 + progress = 0.142636 +RE_101 = 7.4384539022E-05 + progress = 0.266603 +RE_102 = 6.7457107729E-05 + progress = 0.093130 +RE_103 = 5.6042288644E-05 + progress = 0.169216 +RE_104 = 5.0768785392E-05 + progress = 0.094099 +RE_105 = 4.9964583557E-05 + progress = 0.015840 +RE_106 = 4.8537267161E-05 + progress = 0.028567 +RE_107 = 4.5455692385E-05 + progress = 0.063489 +RE_108 = 4.2915006109E-05 + progress = 0.055894 +RE_109 = 3.9233350794E-05 + progress = 0.085789 +RE_110 = 3.7476573376E-05 + progress = 0.044778 +RE_111 = 3.3011813760E-05 + progress = 0.119135 +RE_112 = 3.2474710097E-05 + progress = 0.016270 +RE_113 = 3.2141374030E-05 + progress = 0.010264 +RE_114 = 3.0193889484E-05 + progress = 0.060591 +RE_115 = 2.8077724101E-05 + progress = 0.070086 +RE_116 = 2.3971114792E-05 + progress = 0.146259 +RE_117 = 2.1857236012E-05 + progress = 0.088184 +RE_118 = 1.9930962761E-05 + progress = 0.088130 +RE_119 = 1.7516449731E-05 + progress = 0.121144 +RE_120 = 1.5081541897E-05 + progress = 0.139007 +RE_121 = 1.4326031435E-05 + progress = 0.050095 +RE_122 = 1.2770278496E-05 + progress = 0.108596 +RE_123 = 1.1110421123E-05 + progress = 0.129978 +RE_124 = 1.0182044187E-05 + progress = 0.083559 +RE_125 = 9.4764531628E-06 + progress = 0.069298 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5095 +--Everything below is processor times-- +Total time: 0.4993 + Initialization time: 0.1352 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1278 + make particle: 0.0002 + Internal fields: 0.3633 + one solution: 0.3633 + matvec products: 0.3452 + incident beam: 0.0013 + init solver: 0.0022 + one iteration: 0.0021 + matvec products: 0.0020 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/93.75_46.875/CrossSec-Y b/examples/EELS-sphere/scan/93.75_46.875/CrossSec-Y new file mode 100644 index 00000000..65b564dc --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_46.875/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 8.449270935e-25 +Qext = 4.735290456e-29 +Cabs = 7.628422082e-25 +Qabs = 4.275255765e-29 +Cenh = 8.4492709350E-25 +Crad = 8.2084885275E-26 + +EELS and Cathodoluminescence + +Peels = 1.6900577352E-03 +Pcl = 1.6418954531E-04 diff --git a/examples/EELS-sphere/scan/93.75_46.875/log b/examples/EELS-sphere/scan/93.75_46.875/log new file mode 100644 index 00000000..b29508ba --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_46.875/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/93.75_46.875 -beam electron 100 93.75 46.875 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (93.75,46.875,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0844286818E-01 + progress = 0.191557 +RE_002 = 7.4415747516E-01 + progress = 0.079518 +RE_003 = 7.8384952882E-01 - progress =-0.053338 +RE_004 = 7.3690317151E-01 + progress = 0.059892 +RE_005 = 7.2186567909E-01 + progress = 0.020406 +RE_006 = 7.2871658182E-01 - progress =-0.009491 +RE_007 = 7.3851990845E-01 - progress =-0.013453 +RE_008 = 7.5663915370E-01 - progress =-0.024535 +RE_009 = 7.8005945975E-01 - progress =-0.030953 +RE_010 = 5.6002277600E-01 + progress = 0.282077 +RE_011 = 5.5195803232E-01 + progress = 0.014401 +RE_012 = 4.6222419308E-01 + progress = 0.162574 +RE_013 = 3.9655701308E-01 + progress = 0.142068 +RE_014 = 3.4668184202E-01 + progress = 0.125770 +RE_015 = 3.2354275852E-01 + progress = 0.066744 +RE_016 = 3.0453265839E-01 + progress = 0.058756 +RE_017 = 2.9203813070E-01 + progress = 0.041029 +RE_018 = 2.7458176792E-01 + progress = 0.059774 +RE_019 = 2.2484233333E-01 + progress = 0.181146 +RE_020 = 2.0345958069E-01 + progress = 0.095101 +RE_021 = 1.8272909029E-01 + progress = 0.101890 +RE_022 = 1.8550332935E-01 - progress =-0.015182 +RE_023 = 1.7851287779E-01 + progress = 0.037684 +RE_024 = 1.7912194798E-01 - progress =-0.003412 +RE_025 = 1.7247531539E-01 + progress = 0.037107 +RE_026 = 1.5540393480E-01 + progress = 0.098979 +RE_027 = 1.4597753687E-01 + progress = 0.060657 +RE_028 = 1.1625238926E-01 + progress = 0.203628 +RE_029 = 1.0508711512E-01 + progress = 0.096043 +RE_030 = 9.5091026072E-02 + progress = 0.095122 +RE_031 = 7.6136461888E-02 + progress = 0.199331 +RE_032 = 6.6671489593E-02 + progress = 0.124316 +RE_033 = 5.7636513899E-02 + progress = 0.135515 +RE_034 = 5.8562048725E-02 - progress =-0.016058 +RE_035 = 5.3594217218E-02 + progress = 0.084830 +RE_036 = 5.4377251385E-02 - progress =-0.014610 +RE_037 = 4.8456039591E-02 + progress = 0.108891 +RE_038 = 4.7177773504E-02 + progress = 0.026380 +RE_039 = 3.8939664227E-02 + progress = 0.174618 +RE_040 = 3.1359647285E-02 + progress = 0.194661 +RE_041 = 3.0367464321E-02 + progress = 0.031639 +RE_042 = 2.8221910318E-02 + progress = 0.070653 +RE_043 = 2.6104356114E-02 + progress = 0.075032 +RE_044 = 2.3404877210E-02 + progress = 0.103411 +RE_045 = 2.1794980725E-02 + progress = 0.068785 +RE_046 = 1.8819779244E-02 + progress = 0.136509 +RE_047 = 1.8122948536E-02 + progress = 0.037027 +RE_048 = 1.7327557476E-02 + progress = 0.043889 +RE_049 = 1.7415057220E-02 - progress =-0.005050 +RE_050 = 1.6919083233E-02 + progress = 0.028480 +RE_051 = 1.5315946422E-02 + progress = 0.094753 +RE_052 = 1.5082038019E-02 + progress = 0.015272 +RE_053 = 1.4372282615E-02 + progress = 0.047060 +RE_054 = 1.4580763629E-02 - progress =-0.014506 +RE_055 = 1.4337644158E-02 + progress = 0.016674 +RE_056 = 1.4044648588E-02 + progress = 0.020435 +RE_057 = 1.3071133371E-02 + progress = 0.069316 +RE_058 = 1.2491863413E-02 + progress = 0.044317 +RE_059 = 1.0486180036E-02 + progress = 0.160559 +RE_060 = 6.8586025769E-03 + progress = 0.345939 +RE_061 = 6.8419699410E-03 + progress = 0.002425 +RE_062 = 4.4012510462E-03 + progress = 0.356728 +RE_063 = 3.8456066855E-03 + progress = 0.126247 +RE_064 = 3.7939898555E-03 + progress = 0.013422 +RE_065 = 3.7044142508E-03 + progress = 0.023610 +RE_066 = 3.3866720207E-03 + progress = 0.085774 +RE_067 = 2.9711892398E-03 + progress = 0.122682 +RE_068 = 2.5951999439E-03 + progress = 0.126545 +RE_069 = 2.5839070939E-03 + progress = 0.004351 +RE_070 = 2.1161225694E-03 + progress = 0.181038 +RE_071 = 1.9951265714E-03 + progress = 0.057178 +RE_072 = 1.5784697730E-03 + progress = 0.208837 +RE_073 = 1.5017224982E-03 + progress = 0.048621 +RE_074 = 1.3135662843E-03 + progress = 0.125294 +RE_075 = 1.0845237208E-03 + progress = 0.174367 +RE_076 = 9.8198628972E-04 + progress = 0.094546 +RE_077 = 9.1201313103E-04 + progress = 0.071257 +RE_078 = 8.2946980337E-04 + progress = 0.090507 +RE_079 = 7.6292566228E-04 + progress = 0.080225 +RE_080 = 7.1644412440E-04 + progress = 0.060925 +RE_081 = 7.2877009877E-04 - progress =-0.017204 +RE_082 = 6.1367933248E-04 + progress = 0.157925 +RE_083 = 5.6878578590E-04 + progress = 0.073155 +RE_084 = 5.1237615390E-04 + progress = 0.099176 +RE_085 = 5.2151266303E-04 - progress =-0.017832 +RE_086 = 4.9078841479E-04 + progress = 0.058914 +RE_087 = 4.0786724605E-04 + progress = 0.168955 +RE_088 = 3.4412230842E-04 + progress = 0.156288 +RE_089 = 3.0037460131E-04 + progress = 0.127128 +RE_090 = 2.5659950775E-04 + progress = 0.145735 +RE_091 = 2.4331106936E-04 + progress = 0.051787 +RE_092 = 2.1707260417E-04 + progress = 0.107839 +RE_093 = 1.8867281820E-04 + progress = 0.130831 +RE_094 = 1.5918814093E-04 + progress = 0.156274 +RE_095 = 1.0586387206E-04 + progress = 0.334976 +RE_096 = 1.0295773182E-04 + progress = 0.027452 +RE_097 = 1.0012338892E-04 + progress = 0.027529 +RE_098 = 9.4465652731E-05 + progress = 0.056508 +RE_099 = 6.3284108505E-05 + progress = 0.330083 +RE_100 = 6.5770733341E-05 - progress =-0.039293 +RE_101 = 5.8311917005E-05 + progress = 0.113406 +RE_102 = 6.0415814097E-05 - progress =-0.036080 +RE_103 = 5.5803692617E-05 + progress = 0.076340 +RE_104 = 5.1763995303E-05 + progress = 0.072391 +RE_105 = 4.9455752747E-05 + progress = 0.044592 +RE_106 = 4.4516375584E-05 + progress = 0.099875 +RE_107 = 4.4002083591E-05 + progress = 0.011553 +RE_108 = 4.1805758165E-05 + progress = 0.049914 +RE_109 = 4.0403610758E-05 + progress = 0.033540 +RE_110 = 3.8533860842E-05 + progress = 0.046277 +RE_111 = 3.4583850357E-05 + progress = 0.102508 +RE_112 = 3.4402743272E-05 + progress = 0.005237 +RE_113 = 3.4629558906E-05 - progress =-0.006593 +RE_114 = 3.0176913134E-05 + progress = 0.128579 +RE_115 = 2.7742590109E-05 + progress = 0.080668 +RE_116 = 2.6569662704E-05 + progress = 0.042279 +RE_117 = 2.5024375204E-05 + progress = 0.058160 +RE_118 = 1.7586891127E-05 + progress = 0.297210 +RE_119 = 1.5486128599E-05 + progress = 0.119450 +RE_120 = 1.4759628660E-05 + progress = 0.046913 +RE_121 = 1.4902498368E-05 - progress =-0.009680 +RE_122 = 1.1932184040E-05 + progress = 0.199317 +RE_123 = 1.0467503102E-05 + progress = 0.122750 +RE_124 = 9.6295992722E-06 + progress = 0.080048 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4913 +--Everything below is processor times-- +Total time: 0.4861 + Initialization time: 0.1084 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1009 + make particle: 0.0002 + Internal fields: 0.3769 + one solution: 0.3769 + matvec products: 0.3575 + incident beam: 0.0017 + init solver: 0.0037 + one iteration: 0.0035 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/93.75_56.25/CrossSec-Y b/examples/EELS-sphere/scan/93.75_56.25/CrossSec-Y new file mode 100644 index 00000000..cde5d8f8 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_56.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 5.748774054e-25 +Qext = 3.221830039e-29 +Cabs = 5.162603655e-25 +Qabs = 2.893318016e-29 +Cenh = 5.7487740536E-25 +Crad = 5.8617039869E-26 + +EELS and Cathodoluminescence + +Peels = 1.1498933023E-03 +Pcl = 1.1724820095E-04 diff --git a/examples/EELS-sphere/scan/93.75_56.25/log b/examples/EELS-sphere/scan/93.75_56.25/log new file mode 100644 index 00000000..0deeb43f --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_56.25/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/93.75_56.25 -beam electron 100 93.75 56.25 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (93.75,56.25,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.0088118206E-01 + progress = 0.199119 +RE_002 = 7.3092386851E-01 + progress = 0.087350 +RE_003 = 7.7352110990E-01 - progress =-0.058279 +RE_004 = 7.1963639738E-01 + progress = 0.069662 +RE_005 = 7.1471186445E-01 + progress = 0.006843 +RE_006 = 7.4614716380E-01 - progress =-0.043983 +RE_007 = 7.5692964875E-01 - progress =-0.014451 +RE_008 = 7.7596361980E-01 - progress =-0.025146 +RE_009 = 7.9943916203E-01 - progress =-0.030253 +RE_010 = 6.3922874767E-01 + progress = 0.200404 +RE_011 = 6.3488834672E-01 + progress = 0.006790 +RE_012 = 5.4418845362E-01 + progress = 0.142860 +RE_013 = 5.3579227954E-01 + progress = 0.015429 +RE_014 = 5.4224459935E-01 - progress =-0.012043 +RE_015 = 4.5574745610E-01 + progress = 0.159517 +RE_016 = 4.4994736465E-01 + progress = 0.012727 +RE_017 = 3.5306940738E-01 + progress = 0.215310 +RE_018 = 3.2566780531E-01 + progress = 0.077610 +RE_019 = 2.8984101805E-01 + progress = 0.110010 +RE_020 = 2.8834556838E-01 + progress = 0.005160 +RE_021 = 1.9763936786E-01 + progress = 0.314575 +RE_022 = 1.9661636748E-01 + progress = 0.005176 +RE_023 = 1.7329439632E-01 + progress = 0.118617 +RE_024 = 1.6150820665E-01 + progress = 0.068013 +RE_025 = 1.4333761233E-01 + progress = 0.112506 +RE_026 = 1.2238300131E-01 + progress = 0.146191 +RE_027 = 1.1633646697E-01 + progress = 0.049407 +RE_028 = 9.6603350852E-02 + progress = 0.169621 +RE_029 = 9.8867122711E-02 - progress =-0.023434 +RE_030 = 1.0177224742E-01 - progress =-0.029384 +RE_031 = 9.0771171396E-02 + progress = 0.108095 +RE_032 = 8.5619964780E-02 + progress = 0.056749 +RE_033 = 7.3626006484E-02 + progress = 0.140084 +RE_034 = 6.2641040227E-02 + progress = 0.149200 +RE_035 = 6.0685977704E-02 + progress = 0.031211 +RE_036 = 6.0224639364E-02 + progress = 0.007602 +RE_037 = 4.5545237740E-02 + progress = 0.243744 +RE_038 = 4.5805421287E-02 - progress =-0.005713 +RE_039 = 3.2931812800E-02 + progress = 0.281050 +RE_040 = 2.5955951864E-02 + progress = 0.211827 +RE_041 = 2.3874714837E-02 + progress = 0.080183 +RE_042 = 1.9926669846E-02 + progress = 0.165365 +RE_043 = 1.8268690156E-02 + progress = 0.083204 +RE_044 = 1.5293828775E-02 + progress = 0.162839 +RE_045 = 1.4380716868E-02 + progress = 0.059705 +RE_046 = 1.2866849530E-02 + progress = 0.105271 +RE_047 = 1.1468208144E-02 + progress = 0.108701 +RE_048 = 1.0072665638E-02 + progress = 0.121688 +RE_049 = 9.3845719664E-03 + progress = 0.068313 +RE_050 = 9.1210539371E-03 + progress = 0.028080 +RE_051 = 8.7373390280E-03 + progress = 0.042069 +RE_052 = 8.3735955815E-03 + progress = 0.041631 +RE_053 = 7.9623762367E-03 + progress = 0.049109 +RE_054 = 7.9087103192E-03 + progress = 0.006740 +RE_055 = 7.6590116552E-03 + progress = 0.031573 +RE_056 = 7.5842092290E-03 + progress = 0.009767 +RE_057 = 7.7219114437E-03 - progress =-0.018156 +RE_058 = 7.9732051051E-03 - progress =-0.032543 +RE_059 = 8.0793923162E-03 - progress =-0.013318 +RE_060 = 6.9209517144E-03 + progress = 0.143382 +RE_061 = 6.9024368585E-03 + progress = 0.002675 +RE_062 = 3.1583373173E-03 + progress = 0.542432 +RE_063 = 2.9781645105E-03 + progress = 0.057047 +RE_064 = 2.8717632780E-03 + progress = 0.035727 +RE_065 = 2.8783111902E-03 - progress =-0.002280 +RE_066 = 2.4719168196E-03 + progress = 0.141192 +RE_067 = 2.4350123435E-03 + progress = 0.014929 +RE_068 = 1.9697257766E-03 + progress = 0.191082 +RE_069 = 1.9368785232E-03 + progress = 0.016676 +RE_070 = 1.2321885646E-03 + progress = 0.363828 +RE_071 = 1.1327189493E-03 + progress = 0.080726 +RE_072 = 1.1642938963E-03 - progress =-0.027875 +RE_073 = 1.0890298939E-03 + progress = 0.064643 +RE_074 = 1.0951028853E-03 - progress =-0.005577 +RE_075 = 9.9502119553E-04 + progress = 0.091390 +RE_076 = 8.9359137049E-04 + progress = 0.101937 +RE_077 = 8.9291757766E-04 + progress = 0.000754 +RE_078 = 8.2987742925E-04 + progress = 0.070600 +RE_079 = 7.2196594215E-04 + progress = 0.130033 +RE_080 = 7.2849162998E-04 - progress =-0.009039 +RE_081 = 5.6457337319E-04 + progress = 0.225010 +RE_082 = 4.6335960930E-04 + progress = 0.179275 +RE_083 = 4.3047132532E-04 + progress = 0.070978 +RE_084 = 4.0362986534E-04 + progress = 0.062354 +RE_085 = 3.4989886850E-04 + progress = 0.133119 +RE_086 = 2.8636519258E-04 + progress = 0.181577 +RE_087 = 2.5067684055E-04 + progress = 0.124625 +RE_088 = 2.3018285230E-04 + progress = 0.081755 +RE_089 = 2.0315614262E-04 + progress = 0.117414 +RE_090 = 2.0135776182E-04 + progress = 0.008852 +RE_091 = 1.7482246474E-04 + progress = 0.131782 +RE_092 = 1.5634124240E-04 + progress = 0.105714 +RE_093 = 1.4719131643E-04 + progress = 0.058525 +RE_094 = 1.4014031683E-04 + progress = 0.047904 +RE_095 = 1.1946585443E-04 + progress = 0.147527 +RE_096 = 1.1307777831E-04 + progress = 0.053472 +RE_097 = 1.0686788399E-04 + progress = 0.054917 +RE_098 = 9.8232967651E-05 + progress = 0.080800 +RE_099 = 7.9497734589E-05 + progress = 0.190722 +RE_100 = 7.2079562040E-05 + progress = 0.093313 +RE_101 = 7.1059315747E-05 + progress = 0.014154 +RE_102 = 6.0758598893E-05 + progress = 0.144959 +RE_103 = 5.0257168014E-05 + progress = 0.172839 +RE_104 = 4.6939099590E-05 + progress = 0.066022 +RE_105 = 4.5068495505E-05 + progress = 0.039852 +RE_106 = 4.3245636007E-05 + progress = 0.040446 +RE_107 = 4.0024393879E-05 + progress = 0.074487 +RE_108 = 3.8001042188E-05 + progress = 0.050553 +RE_109 = 3.8565723423E-05 - progress =-0.014860 +RE_110 = 3.8728628439E-05 - progress =-0.004224 +RE_111 = 3.9294551744E-05 - progress =-0.014613 +RE_112 = 4.0272521577E-05 - progress =-0.024888 +RE_113 = 4.1265276564E-05 - progress =-0.024651 +RE_114 = 4.0149740249E-05 -+ progress = 0.027033 +RE_115 = 3.8939428085E-05 -+ progress = 0.030145 +RE_116 = 3.7952347294E-05 + progress = 0.025349 +RE_117 = 3.7908998736E-05 + progress = 0.001142 +RE_118 = 2.0541318537E-05 + progress = 0.458141 +RE_119 = 1.6642178077E-05 + progress = 0.189819 +RE_120 = 1.5013958387E-05 + progress = 0.097837 +RE_121 = 1.3553641373E-05 + progress = 0.097264 +RE_122 = 1.3963328207E-05 - progress =-0.030227 +RE_123 = 1.3645897810E-05 -+ progress = 0.022733 +RE_124 = 1.3351639869E-05 + progress = 0.021564 +RE_125 = 9.6311849468E-06 + progress = 0.278652 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5147 +--Everything below is processor times-- +Total time: 0.5073 + Initialization time: 0.1089 + init interaction: 0.0000 + init Dmatrix: 0.0061 + FFT setup: 0.1020 + make particle: 0.0002 + Internal fields: 0.3978 + one solution: 0.3978 + matvec products: 0.3777 + incident beam: 0.0013 + init solver: 0.0037 + one iteration: 0.0028 + matvec products: 0.0027 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/93.75_65.625/CrossSec-Y b/examples/EELS-sphere/scan/93.75_65.625/CrossSec-Y new file mode 100644 index 00000000..55d535d4 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_65.625/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.833539549e-25 +Qext = 2.148460309e-29 +Cabs = 3.424601671e-25 +Qabs = 1.919276081e-29 +Cenh = 3.8335395494E-25 +Crad = 4.0893787809E-26 + +EELS and Cathodoluminescence + +Peels = 7.6680026224E-04 +Pcl = 8.1797427186E-05 diff --git a/examples/EELS-sphere/scan/93.75_65.625/log b/examples/EELS-sphere/scan/93.75_65.625/log new file mode 100644 index 00000000..30d74611 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_65.625/log @@ -0,0 +1,187 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/93.75_65.625 -beam electron 100 93.75 65.625 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (93.75,65.625,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9226165364E-01 + progress = 0.207738 +RE_002 = 7.2919327656E-01 + progress = 0.079605 +RE_003 = 7.5855564544E-01 - progress =-0.040267 +RE_004 = 7.0368924824E-01 + progress = 0.072330 +RE_005 = 6.9917677163E-01 + progress = 0.006413 +RE_006 = 6.7700142121E-01 + progress = 0.031716 +RE_007 = 6.6018231920E-01 + progress = 0.024844 +RE_008 = 6.7053639793E-01 - progress =-0.015684 +RE_009 = 6.7835516527E-01 - progress =-0.011660 +RE_010 = 6.6313863729E-01 -+ progress = 0.022432 +RE_011 = 6.5310006585E-01 + progress = 0.015138 +RE_012 = 6.4604665249E-01 + progress = 0.010800 +RE_013 = 6.3719927997E-01 + progress = 0.013695 +RE_014 = 6.3409754297E-01 + progress = 0.004868 +RE_015 = 5.4271850472E-01 + progress = 0.144109 +RE_016 = 5.3176581465E-01 + progress = 0.020181 +RE_017 = 3.5902199661E-01 + progress = 0.324849 +RE_018 = 3.5218599691E-01 + progress = 0.019041 +RE_019 = 3.4390187888E-01 + progress = 0.023522 +RE_020 = 3.4014605849E-01 + progress = 0.010921 +RE_021 = 2.2699799314E-01 + progress = 0.332646 +RE_022 = 1.9566298000E-01 + progress = 0.138041 +RE_023 = 1.4610247094E-01 + progress = 0.253295 +RE_024 = 1.2954813611E-01 + progress = 0.113306 +RE_025 = 1.1790007994E-01 + progress = 0.089913 +RE_026 = 1.1864569998E-01 - progress =-0.006324 +RE_027 = 1.1923598678E-01 - progress =-0.004975 +RE_028 = 9.1871612937E-02 + progress = 0.229498 +RE_029 = 8.9154323300E-02 + progress = 0.029577 +RE_030 = 8.7073710444E-02 + progress = 0.023337 +RE_031 = 8.7353311341E-02 - progress =-0.003211 +RE_032 = 8.0979824135E-02 + progress = 0.072962 +RE_033 = 7.6981414667E-02 + progress = 0.049375 +RE_034 = 7.4956129381E-02 + progress = 0.026309 +RE_035 = 7.4357675108E-02 + progress = 0.007984 +RE_036 = 6.8643775072E-02 + progress = 0.076843 +RE_037 = 4.5339733002E-02 + progress = 0.339492 +RE_038 = 4.5032976414E-02 + progress = 0.006766 +RE_039 = 3.4441821343E-02 + progress = 0.235187 +RE_040 = 3.4832785220E-02 - progress =-0.011351 +RE_041 = 3.2989246852E-02 + progress = 0.052925 +RE_042 = 3.3337077063E-02 - progress =-0.010544 +RE_043 = 3.4603140279E-02 - progress =-0.037978 +RE_044 = 2.6619769641E-02 + progress = 0.230712 +RE_045 = 2.6368163754E-02 + progress = 0.009452 +RE_046 = 1.9530046431E-02 + progress = 0.259332 +RE_047 = 1.8577628127E-02 + progress = 0.048767 +RE_048 = 1.3140562043E-02 + progress = 0.292667 +RE_049 = 1.2518904135E-02 + progress = 0.047308 +RE_050 = 1.1668225264E-02 + progress = 0.067952 +RE_051 = 1.1637998766E-02 + progress = 0.002590 +RE_052 = 1.1900176416E-02 - progress =-0.022528 +RE_053 = 1.2307426872E-02 - progress =-0.034222 +RE_054 = 1.0703518849E-02 + progress = 0.130320 +RE_055 = 1.0198394512E-02 + progress = 0.047192 +RE_056 = 9.0767692509E-03 + progress = 0.109981 +RE_057 = 8.8020564249E-03 + progress = 0.030265 +RE_058 = 8.3042450384E-03 + progress = 0.056556 +RE_059 = 8.4263559469E-03 - progress =-0.014705 +RE_060 = 7.4736260194E-03 + progress = 0.113065 +RE_061 = 7.0999970504E-03 + progress = 0.049993 +RE_062 = 4.1963902056E-03 + progress = 0.408959 +RE_063 = 3.9538766272E-03 + progress = 0.057791 +RE_064 = 3.8636132485E-03 + progress = 0.022829 +RE_065 = 3.7754085107E-03 + progress = 0.022830 +RE_066 = 3.4952445199E-03 + progress = 0.074208 +RE_067 = 3.2497589979E-03 + progress = 0.070234 +RE_068 = 2.5517192136E-03 + progress = 0.214797 +RE_069 = 1.9034540475E-03 + progress = 0.254050 +RE_070 = 1.8477822776E-03 + progress = 0.029248 +RE_071 = 1.4189231944E-03 + progress = 0.232094 +RE_072 = 1.3657556953E-03 + progress = 0.037470 +RE_073 = 1.1988183431E-03 + progress = 0.122231 +RE_074 = 1.0743143224E-03 + progress = 0.103856 +RE_075 = 1.0484049609E-03 + progress = 0.024117 +RE_076 = 1.0303188039E-03 + progress = 0.017251 +RE_077 = 9.6452632057E-04 + progress = 0.063856 +RE_078 = 9.0046239237E-04 + progress = 0.066420 +RE_079 = 9.2389816016E-04 - progress =-0.026026 +RE_080 = 8.9073048896E-04 + progress = 0.035900 +RE_081 = 7.2032460484E-04 + progress = 0.191310 +RE_082 = 6.5536633512E-04 + progress = 0.090179 +RE_083 = 6.3552646982E-04 + progress = 0.030273 +RE_084 = 4.6658490586E-04 + progress = 0.265829 +RE_085 = 4.6138296764E-04 + progress = 0.011149 +RE_086 = 3.3846851687E-04 + progress = 0.266404 +RE_087 = 2.4914589520E-04 + progress = 0.263902 +RE_088 = 2.2965553077E-04 + progress = 0.078229 +RE_089 = 2.0979693200E-04 + progress = 0.086471 +RE_090 = 1.8453883652E-04 + progress = 0.120393 +RE_091 = 1.8627109678E-04 - progress =-0.009387 +RE_092 = 1.5952504529E-04 + progress = 0.143587 +RE_093 = 1.4032659299E-04 + progress = 0.120348 +RE_094 = 1.2599122358E-04 + progress = 0.102157 +RE_095 = 1.2301784563E-04 + progress = 0.023600 +RE_096 = 1.1031163341E-04 + progress = 0.103288 +RE_097 = 9.5450694680E-05 + progress = 0.134718 +RE_098 = 9.1236936727E-05 + progress = 0.044146 +RE_099 = 8.2342519524E-05 + progress = 0.097487 +RE_100 = 7.5106563693E-05 + progress = 0.087876 +RE_101 = 7.4990671160E-05 + progress = 0.001543 +RE_102 = 5.7246176685E-05 + progress = 0.236623 +RE_103 = 5.1956679973E-05 + progress = 0.092399 +RE_104 = 4.4192776167E-05 + progress = 0.149430 +RE_105 = 4.3423282025E-05 + progress = 0.017412 +RE_106 = 4.3183878484E-05 + progress = 0.005513 +RE_107 = 4.2535181804E-05 + progress = 0.015022 +RE_108 = 4.1787025322E-05 + progress = 0.017589 +RE_109 = 3.7600483528E-05 + progress = 0.100188 +RE_110 = 3.6314823479E-05 + progress = 0.034193 +RE_111 = 2.7199127226E-05 + progress = 0.251019 +RE_112 = 2.2744955178E-05 + progress = 0.163762 +RE_113 = 1.9294682104E-05 + progress = 0.151694 +RE_114 = 1.7583544099E-05 + progress = 0.088684 +RE_115 = 1.6382287006E-05 + progress = 0.068317 +RE_116 = 1.5855015319E-05 + progress = 0.032185 +RE_117 = 1.5447003143E-05 + progress = 0.025734 +RE_118 = 1.4458877725E-05 + progress = 0.063969 +RE_119 = 1.4267049910E-05 + progress = 0.013267 +RE_120 = 1.2756714316E-05 + progress = 0.105862 +RE_121 = 1.2180059379E-05 + progress = 0.045204 +RE_122 = 1.1365513027E-05 + progress = 0.066875 +RE_123 = 1.1125812783E-05 + progress = 0.021090 +RE_124 = 9.4653343161E-06 + progress = 0.149246 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 124 +Total number of matrix-vector products: 124 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4772 +--Everything below is processor times-- +Total time: 0.4713 + Initialization time: 0.1074 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.0998 + make particle: 0.0003 + Internal fields: 0.3629 + one solution: 0.3629 + matvec products: 0.3442 + incident beam: 0.0017 + init solver: 0.0034 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0008 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/93.75_75.0/CrossSec-Y b/examples/EELS-sphere/scan/93.75_75.0/CrossSec-Y new file mode 100644 index 00000000..5987ded1 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_75.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.516554422e-25 +Qext = 1.410372117e-29 +Cabs = 2.237423037e-25 +Qabs = 1.253936349e-29 +Cenh = 2.5165544223E-25 +Crad = 2.7913138577E-26 + +EELS and Cathodoluminescence + +Peels = 5.0337150982E-04 +Pcl = 5.5833001602E-05 diff --git a/examples/EELS-sphere/scan/93.75_75.0/log b/examples/EELS-sphere/scan/93.75_75.0/log new file mode 100644 index 00000000..246bc36d --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_75.0/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/93.75_75.0 -beam electron 100 93.75 75.0 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (93.75,75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8801876735E-01 + progress = 0.211981 +RE_002 = 7.3989800682E-01 + progress = 0.061066 +RE_003 = 7.3354558089E-01 + progress = 0.008586 +RE_004 = 6.8907008908E-01 + progress = 0.060631 +RE_005 = 6.9603847710E-01 - progress =-0.010113 +RE_006 = 6.5166098986E-01 + progress = 0.063757 +RE_007 = 6.2925002296E-01 + progress = 0.034391 +RE_008 = 6.4697573585E-01 - progress =-0.028170 +RE_009 = 6.5793810034E-01 - progress =-0.016944 +RE_010 = 6.7711064209E-01 - progress =-0.029140 +RE_011 = 6.7048056881E-01 -+ progress = 0.009792 +RE_012 = 6.8187649024E-01 - progress =-0.016997 +RE_013 = 6.7370527965E-01 -+ progress = 0.011983 +RE_014 = 6.7021575599E-01 -+ progress = 0.005180 +RE_015 = 6.3500082282E-01 -+ progress = 0.052543 +RE_016 = 5.5375832271E-01 + progress = 0.127941 +RE_017 = 3.7815158836E-01 + progress = 0.317118 +RE_018 = 3.6920678560E-01 + progress = 0.023654 +RE_019 = 3.1737921896E-01 + progress = 0.140375 +RE_020 = 3.0957678297E-01 + progress = 0.024584 +RE_021 = 2.4887558097E-01 + progress = 0.196078 +RE_022 = 2.2505278661E-01 + progress = 0.095722 +RE_023 = 1.3511852469E-01 + progress = 0.399614 +RE_024 = 1.2984744686E-01 + progress = 0.039011 +RE_025 = 1.3005672327E-01 - progress =-0.001612 +RE_026 = 1.1797416013E-01 + progress = 0.092902 +RE_027 = 1.0334647969E-01 + progress = 0.123991 +RE_028 = 7.4408383407E-02 + progress = 0.280010 +RE_029 = 7.0341644554E-02 + progress = 0.054654 +RE_030 = 7.3100593251E-02 - progress =-0.039222 +RE_031 = 7.6481985503E-02 - progress =-0.046257 +RE_032 = 7.6968511513E-02 - progress =-0.006361 +RE_033 = 7.1952913684E-02 -+ progress = 0.065164 +RE_034 = 6.8329285232E-02 + progress = 0.050361 +RE_035 = 6.9988149990E-02 - progress =-0.024278 +RE_036 = 4.8107765509E-02 + progress = 0.312630 +RE_037 = 4.5951822760E-02 + progress = 0.044815 +RE_038 = 4.6612105828E-02 - progress =-0.014369 +RE_039 = 4.1534776083E-02 + progress = 0.108927 +RE_040 = 3.6822552716E-02 + progress = 0.113452 +RE_041 = 3.2646890644E-02 + progress = 0.113400 +RE_042 = 2.9805617837E-02 + progress = 0.087030 +RE_043 = 2.9357860243E-02 + progress = 0.015023 +RE_044 = 2.1054634417E-02 + progress = 0.282828 +RE_045 = 2.1610027192E-02 - progress =-0.026379 +RE_046 = 1.9058355860E-02 + progress = 0.118078 +RE_047 = 1.9335851178E-02 - progress =-0.014560 +RE_048 = 1.6263859992E-02 + progress = 0.158875 +RE_049 = 1.6080697107E-02 + progress = 0.011262 +RE_050 = 1.4640205417E-02 + progress = 0.089579 +RE_051 = 1.4619391651E-02 + progress = 0.001422 +RE_052 = 1.4140098029E-02 + progress = 0.032785 +RE_053 = 1.4198284920E-02 - progress =-0.004115 +RE_054 = 1.0964483739E-02 + progress = 0.227760 +RE_055 = 1.0064059515E-02 + progress = 0.082122 +RE_056 = 8.5058522116E-03 + progress = 0.154829 +RE_057 = 8.4394133440E-03 + progress = 0.007811 +RE_058 = 7.2769804741E-03 + progress = 0.137739 +RE_059 = 7.1990751954E-03 + progress = 0.010706 +RE_060 = 5.2573187123E-03 + progress = 0.269723 +RE_061 = 4.5651207917E-03 + progress = 0.131664 +RE_062 = 3.6390866443E-03 + progress = 0.202850 +RE_063 = 3.6797232139E-03 - progress =-0.011167 +RE_064 = 3.7784460038E-03 - progress =-0.026829 +RE_065 = 3.8232535239E-03 - progress =-0.011859 +RE_066 = 3.7812874218E-03 -+ progress = 0.010977 +RE_067 = 3.6596826260E-03 -+ progress = 0.032160 +RE_068 = 3.4636838611E-03 + progress = 0.053556 +RE_069 = 2.5276496946E-03 + progress = 0.270242 +RE_070 = 2.3861846492E-03 + progress = 0.055967 +RE_071 = 1.4405372963E-03 + progress = 0.396301 +RE_072 = 1.3112389705E-03 + progress = 0.089757 +RE_073 = 1.1494081346E-03 + progress = 0.123418 +RE_074 = 9.8101848542E-04 + progress = 0.146501 +RE_075 = 9.1011384147E-04 + progress = 0.072277 +RE_076 = 7.6496598673E-04 + progress = 0.159483 +RE_077 = 7.7491641875E-04 - progress =-0.013008 +RE_078 = 7.7889005850E-04 - progress =-0.005128 +RE_079 = 7.5290078178E-04 + progress = 0.033367 +RE_080 = 7.4795812415E-04 + progress = 0.006565 +RE_081 = 7.1519230012E-04 + progress = 0.043807 +RE_082 = 7.1462028343E-04 + progress = 0.000800 +RE_083 = 7.0529584226E-04 + progress = 0.013048 +RE_084 = 6.7782585995E-04 + progress = 0.038948 +RE_085 = 6.5686974809E-04 + progress = 0.030917 +RE_086 = 4.7765189929E-04 + progress = 0.272836 +RE_087 = 2.9375375309E-04 + progress = 0.385005 +RE_088 = 2.5991899810E-04 + progress = 0.115181 +RE_089 = 2.4576289757E-04 + progress = 0.054464 +RE_090 = 2.1505895946E-04 + progress = 0.124933 +RE_091 = 1.6134120222E-04 + progress = 0.249782 +RE_092 = 1.5561500056E-04 + progress = 0.035491 +RE_093 = 1.3565086141E-04 + progress = 0.128292 +RE_094 = 1.1691926339E-04 + progress = 0.138087 +RE_095 = 1.0951357596E-04 + progress = 0.063340 +RE_096 = 1.0278621946E-04 + progress = 0.061429 +RE_097 = 8.8483282079E-05 + progress = 0.139152 +RE_098 = 8.4809678838E-05 + progress = 0.041517 +RE_099 = 7.2621506425E-05 + progress = 0.143712 +RE_100 = 6.3245606309E-05 + progress = 0.129106 +RE_101 = 6.2749955883E-05 + progress = 0.007837 +RE_102 = 5.6725455868E-05 + progress = 0.096008 +RE_103 = 4.9837484104E-05 + progress = 0.121426 +RE_104 = 4.7712677740E-05 + progress = 0.042635 +RE_105 = 4.5600597661E-05 + progress = 0.044267 +RE_106 = 4.4791420959E-05 + progress = 0.017745 +RE_107 = 4.1130025953E-05 + progress = 0.081743 +RE_108 = 4.1149009492E-05 - progress =-0.000462 +RE_109 = 3.5866957590E-05 + progress = 0.128364 +RE_110 = 3.4426603491E-05 + progress = 0.040158 +RE_111 = 2.7059748334E-05 + progress = 0.213987 +RE_112 = 2.2366611078E-05 + progress = 0.173436 +RE_113 = 1.9020793317E-05 + progress = 0.149590 +RE_114 = 1.7073064396E-05 + progress = 0.102400 +RE_115 = 1.5993613001E-05 + progress = 0.063225 +RE_116 = 1.4652125537E-05 + progress = 0.083876 +RE_117 = 1.4409071502E-05 + progress = 0.016588 +RE_118 = 1.3963461356E-05 + progress = 0.030926 +RE_119 = 1.3753159094E-05 + progress = 0.015061 +RE_120 = 1.3183912438E-05 + progress = 0.041390 +RE_121 = 1.3095930283E-05 + progress = 0.006673 +RE_122 = 1.2805101432E-05 + progress = 0.022208 +RE_123 = 1.1497912627E-05 + progress = 0.102083 +RE_124 = 1.0156474939E-05 + progress = 0.116668 +RE_125 = 8.5397140325E-06 + progress = 0.159185 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5521 +--Everything below is processor times-- +Total time: 0.5436 + Initialization time: 0.1334 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.1250 + make particle: 0.0002 + Internal fields: 0.4094 + one solution: 0.4094 + matvec products: 0.3886 + incident beam: 0.0017 + init solver: 0.0036 + one iteration: 0.0035 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/93.75_84.375/CrossSec-Y b/examples/EELS-sphere/scan/93.75_84.375/CrossSec-Y new file mode 100644 index 00000000..eed277ec --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_84.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.630902152e-25 +Qext = 9.140191448e-30 +Cabs = 1.444042269e-25 +Qabs = 8.092958108e-30 +Cenh = 1.6309021520E-25 +Crad = 1.8685988337E-26 + +EELS and Cathodoluminescence + +Peels = 3.2621971984E-04 +Pcl = 3.7376478244E-05 diff --git a/examples/EELS-sphere/scan/93.75_84.375/log b/examples/EELS-sphere/scan/93.75_84.375/log new file mode 100644 index 00000000..8660ba69 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_84.375/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/93.75_84.375 -beam electron 100 93.75 84.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (93.75,84.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8815750135E-01 + progress = 0.211842 +RE_002 = 7.5082072524E-01 + progress = 0.047372 +RE_003 = 7.1511293876E-01 + progress = 0.047558 +RE_004 = 6.7996393544E-01 + progress = 0.049152 +RE_005 = 6.9474172483E-01 - progress =-0.021733 +RE_006 = 6.4943049114E-01 + progress = 0.065220 +RE_007 = 6.3022606346E-01 + progress = 0.029571 +RE_008 = 6.2988458117E-01 + progress = 0.000542 +RE_009 = 6.2800205770E-01 + progress = 0.002989 +RE_010 = 6.2426250832E-01 + progress = 0.005955 +RE_011 = 6.1201127428E-01 + progress = 0.019625 +RE_012 = 6.1913671369E-01 - progress =-0.011643 +RE_013 = 6.1985176360E-01 - progress =-0.001155 +RE_014 = 6.2186183985E-01 - progress =-0.003243 +RE_015 = 5.0462905838E-01 + progress = 0.188519 +RE_016 = 4.5332960792E-01 + progress = 0.101658 +RE_017 = 3.9320997480E-01 + progress = 0.132618 +RE_018 = 3.4172029561E-01 + progress = 0.130947 +RE_019 = 2.9110460026E-01 + progress = 0.148120 +RE_020 = 2.9446963593E-01 - progress =-0.011560 +RE_021 = 2.2640300053E-01 + progress = 0.231150 +RE_022 = 2.0858322803E-01 + progress = 0.078708 +RE_023 = 1.9102506220E-01 + progress = 0.084178 +RE_024 = 1.4101277584E-01 + progress = 0.261810 +RE_025 = 1.4111525137E-01 - progress =-0.000727 +RE_026 = 1.2875519283E-01 + progress = 0.087588 +RE_027 = 1.1434898075E-01 + progress = 0.111888 +RE_028 = 7.7072921734E-02 + progress = 0.325985 +RE_029 = 7.4666724721E-02 + progress = 0.031220 +RE_030 = 6.8848860951E-02 + progress = 0.077918 +RE_031 = 6.8979175622E-02 - progress =-0.001893 +RE_032 = 6.7236332555E-02 + progress = 0.025266 +RE_033 = 6.2982586422E-02 + progress = 0.063266 +RE_034 = 6.1407835677E-02 + progress = 0.025003 +RE_035 = 6.1235768952E-02 + progress = 0.002802 +RE_036 = 4.8886784537E-02 + progress = 0.201663 +RE_037 = 4.6355333629E-02 + progress = 0.051782 +RE_038 = 4.7461020667E-02 - progress =-0.023852 +RE_039 = 4.0641602262E-02 + progress = 0.143685 +RE_040 = 3.4246008936E-02 + progress = 0.157366 +RE_041 = 2.5918575451E-02 + progress = 0.243165 +RE_042 = 2.3764211295E-02 + progress = 0.083120 +RE_043 = 2.0423760754E-02 + progress = 0.140566 +RE_044 = 1.7090732214E-02 + progress = 0.163194 +RE_045 = 1.6798302971E-02 + progress = 0.017110 +RE_046 = 1.7060252267E-02 - progress =-0.015594 +RE_047 = 1.7689739117E-02 - progress =-0.036898 +RE_048 = 1.7420481009E-02 -+ progress = 0.015221 +RE_049 = 1.7533049462E-02 - progress =-0.006462 +RE_050 = 1.7629497326E-02 - progress =-0.005501 +RE_051 = 1.7806952252E-02 - progress =-0.010066 +RE_052 = 1.7865237931E-02 - progress =-0.003273 +RE_053 = 1.7160168688E-02 -+ progress = 0.039466 +RE_054 = 1.3468434526E-02 + progress = 0.215134 +RE_055 = 1.2794535671E-02 + progress = 0.050035 +RE_056 = 1.1955341774E-02 + progress = 0.065590 +RE_057 = 1.1642915906E-02 + progress = 0.026133 +RE_058 = 9.0850762880E-03 + progress = 0.219691 +RE_059 = 8.8117022108E-03 + progress = 0.030090 +RE_060 = 5.2781867664E-03 + progress = 0.401003 +RE_061 = 4.3772352875E-03 + progress = 0.170693 +RE_062 = 3.8683366263E-03 + progress = 0.116260 +RE_063 = 3.9508359897E-03 - progress =-0.021327 +RE_064 = 3.9911255010E-03 - progress =-0.010198 +RE_065 = 4.0301759770E-03 - progress =-0.009784 +RE_066 = 3.9902221348E-03 -+ progress = 0.009914 +RE_067 = 3.8642942557E-03 + progress = 0.031559 +RE_068 = 3.5083033084E-03 + progress = 0.092123 +RE_069 = 2.3534670548E-03 + progress = 0.329172 +RE_070 = 2.3018861114E-03 + progress = 0.021917 +RE_071 = 1.3981463985E-03 + progress = 0.392608 +RE_072 = 1.4283559478E-03 - progress =-0.021607 +RE_073 = 1.1794360850E-03 + progress = 0.174270 +RE_074 = 9.7947448673E-04 + progress = 0.169540 +RE_075 = 8.4833177768E-04 + progress = 0.133891 +RE_076 = 7.4389907540E-04 + progress = 0.123104 +RE_077 = 7.5495112549E-04 - progress =-0.014857 +RE_078 = 7.5753989703E-04 - progress =-0.003429 +RE_079 = 7.3840737653E-04 + progress = 0.025256 +RE_080 = 7.4701286067E-04 - progress =-0.011654 +RE_081 = 7.3759641826E-04 + progress = 0.012605 +RE_082 = 7.4060169046E-04 - progress =-0.004074 +RE_083 = 7.3630228908E-04 + progress = 0.005805 +RE_084 = 6.7598148062E-04 + progress = 0.081924 +RE_085 = 6.4032247226E-04 + progress = 0.052751 +RE_086 = 5.0238436291E-04 + progress = 0.215420 +RE_087 = 3.1066739758E-04 + progress = 0.381614 +RE_088 = 2.5103986934E-04 + progress = 0.191934 +RE_089 = 2.2324184558E-04 + progress = 0.110732 +RE_090 = 2.1017523563E-04 + progress = 0.058531 +RE_091 = 2.0734929986E-04 + progress = 0.013446 +RE_092 = 1.7241744595E-04 + progress = 0.168469 +RE_093 = 1.4265154927E-04 + progress = 0.172639 +RE_094 = 1.3081530616E-04 + progress = 0.082973 +RE_095 = 1.2636586498E-04 + progress = 0.034013 +RE_096 = 1.1813732384E-04 + progress = 0.065117 +RE_097 = 1.0784938566E-04 + progress = 0.087085 +RE_098 = 9.5112571043E-05 + progress = 0.118098 +RE_099 = 8.4181906755E-05 + progress = 0.114923 +RE_100 = 8.0421473866E-05 + progress = 0.044670 +RE_101 = 7.8900718720E-05 + progress = 0.018910 +RE_102 = 7.6336604896E-05 + progress = 0.032498 +RE_103 = 7.2827814684E-05 + progress = 0.045965 +RE_104 = 6.6081917376E-05 + progress = 0.092628 +RE_105 = 6.3096518139E-05 + progress = 0.045177 +RE_106 = 6.2583105674E-05 + progress = 0.008137 +RE_107 = 6.0658041700E-05 + progress = 0.030760 +RE_108 = 5.6589565831E-05 + progress = 0.067072 +RE_109 = 3.9893044731E-05 + progress = 0.295046 +RE_110 = 3.8094296457E-05 + progress = 0.045089 +RE_111 = 2.7938118385E-05 + progress = 0.266606 +RE_112 = 2.1663845657E-05 + progress = 0.224577 +RE_113 = 1.9023728401E-05 + progress = 0.121867 +RE_114 = 1.6861064797E-05 + progress = 0.113682 +RE_115 = 1.6041024748E-05 + progress = 0.048635 +RE_116 = 1.4981907342E-05 + progress = 0.066026 +RE_117 = 1.4876342332E-05 + progress = 0.007046 +RE_118 = 1.4667023810E-05 + progress = 0.014071 +RE_119 = 1.4275237286E-05 + progress = 0.026712 +RE_120 = 1.4252851089E-05 + progress = 0.001568 +RE_121 = 1.4297301087E-05 - progress =-0.003119 +RE_122 = 1.4269363056E-05 -+ progress = 0.001954 +RE_123 = 1.2845746429E-05 + progress = 0.099767 +RE_124 = 1.1905557250E-05 + progress = 0.073191 +RE_125 = 1.1030923650E-05 + progress = 0.073464 +RE_126 = 7.1265838120E-06 + progress = 0.353945 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5265 +--Everything below is processor times-- +Total time: 0.5199 + Initialization time: 0.1197 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.1120 + make particle: 0.0002 + Internal fields: 0.3994 + one solution: 0.3994 + matvec products: 0.3777 + incident beam: 0.0014 + init solver: 0.0023 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/93.75_9.375/CrossSec-Y b/examples/EELS-sphere/scan/93.75_9.375/CrossSec-Y new file mode 100644 index 00000000..55879c51 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_9.375/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.591037073e-24 +Qext = 1.452115007e-28 +Cabs = 2.36625036e-24 +Qabs = 1.326136046e-28 +Cenh = 2.5910370729E-24 +Crad = 2.2478671264E-25 + +EELS and Cathodoluminescence + +Peels = 5.1826983427E-03 +Pcl = 4.4962757780E-04 diff --git a/examples/EELS-sphere/scan/93.75_9.375/log b/examples/EELS-sphere/scan/93.75_9.375/log new file mode 100644 index 00000000..7709a820 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_9.375/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/93.75_9.375 -beam electron 100 93.75 9.375 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (93.75,9.375,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.0513112963E-01 + progress = 0.094869 +RE_002 = 9.2640971505E-01 - progress =-0.023509 +RE_003 = 9.5037405926E-01 - progress =-0.025868 +RE_004 = 1.0086750652E+00 - progress =-0.061345 +RE_005 = 9.1164222851E-01 -+ progress = 0.096198 +RE_006 = 8.9026926675E-01 + progress = 0.023444 +RE_007 = 8.4261660859E-01 + progress = 0.053526 +RE_008 = 8.3039298000E-01 + progress = 0.014507 +RE_009 = 7.9226704955E-01 + progress = 0.045913 +RE_010 = 7.5966184439E-01 + progress = 0.041154 +RE_011 = 6.6089707002E-01 + progress = 0.130011 +RE_012 = 5.6422381877E-01 + progress = 0.146276 +RE_013 = 5.3980147454E-01 + progress = 0.043285 +RE_014 = 4.8453430404E-01 + progress = 0.102384 +RE_015 = 4.5137984642E-01 + progress = 0.068425 +RE_016 = 4.0963901234E-01 + progress = 0.092474 +RE_017 = 3.9227029536E-01 + progress = 0.042400 +RE_018 = 3.4034181187E-01 + progress = 0.132379 +RE_019 = 3.2564459767E-01 + progress = 0.043184 +RE_020 = 3.1080700177E-01 + progress = 0.045564 +RE_021 = 2.9411172568E-01 + progress = 0.053716 +RE_022 = 2.8443266491E-01 + progress = 0.032909 +RE_023 = 2.4109498958E-01 + progress = 0.152365 +RE_024 = 2.3941665281E-01 + progress = 0.006961 +RE_025 = 2.0737733205E-01 + progress = 0.133822 +RE_026 = 2.0268651153E-01 + progress = 0.022620 +RE_027 = 1.4934582390E-01 + progress = 0.263168 +RE_028 = 1.4812681000E-01 + progress = 0.008162 +RE_029 = 1.4679758727E-01 + progress = 0.008974 +RE_030 = 1.1427173009E-01 + progress = 0.221569 +RE_031 = 1.0574951745E-01 + progress = 0.074578 +RE_032 = 7.9460503128E-02 + progress = 0.248597 +RE_033 = 7.8992837461E-02 + progress = 0.005886 +RE_034 = 6.2644761551E-02 + progress = 0.206956 +RE_035 = 6.3158081890E-02 - progress =-0.008194 +RE_036 = 5.6495834680E-02 + progress = 0.105485 +RE_037 = 5.6003909371E-02 + progress = 0.008707 +RE_038 = 5.6582643909E-02 - progress =-0.010334 +RE_039 = 5.7146753584E-02 - progress =-0.009970 +RE_040 = 5.8573211450E-02 - progress =-0.024961 +RE_041 = 5.6886840599E-02 -+ progress = 0.028791 +RE_042 = 5.5067538282E-02 + progress = 0.031981 +RE_043 = 5.3760518409E-02 + progress = 0.023735 +RE_044 = 5.2326481424E-02 + progress = 0.026675 +RE_045 = 5.1830188390E-02 + progress = 0.009485 +RE_046 = 4.7864190301E-02 + progress = 0.076519 +RE_047 = 4.5881821920E-02 + progress = 0.041417 +RE_048 = 2.8574045863E-02 + progress = 0.377225 +RE_049 = 2.4801356368E-02 + progress = 0.132032 +RE_050 = 1.7506283088E-02 + progress = 0.294140 +RE_051 = 1.5168544693E-02 + progress = 0.133537 +RE_052 = 1.4391199365E-02 + progress = 0.051247 +RE_053 = 1.0017311601E-02 + progress = 0.303928 +RE_054 = 8.1436847205E-03 + progress = 0.187039 +RE_055 = 8.3358138869E-03 - progress =-0.023592 +RE_056 = 7.4315443545E-03 + progress = 0.108480 +RE_057 = 7.3003859538E-03 + progress = 0.017649 +RE_058 = 6.5379385591E-03 + progress = 0.104439 +RE_059 = 5.7977630524E-03 + progress = 0.113212 +RE_060 = 6.0481630658E-03 - progress =-0.043189 +RE_061 = 5.4305935310E-03 + progress = 0.102109 +RE_062 = 5.4174148949E-03 + progress = 0.002427 +RE_063 = 5.1138763383E-03 + progress = 0.056030 +RE_064 = 4.5396667042E-03 + progress = 0.112285 +RE_065 = 4.2942938986E-03 + progress = 0.054051 +RE_066 = 3.1376336633E-03 + progress = 0.269348 +RE_067 = 2.9454895216E-03 + progress = 0.061239 +RE_068 = 2.1747340679E-03 + progress = 0.261673 +RE_069 = 2.0160761317E-03 + progress = 0.072955 +RE_070 = 1.8392085399E-03 + progress = 0.087729 +RE_071 = 1.7155430783E-03 + progress = 0.067238 +RE_072 = 1.3432229678E-03 + progress = 0.217028 +RE_073 = 1.2796880211E-03 + progress = 0.047300 +RE_074 = 1.1757617444E-03 + progress = 0.081212 +RE_075 = 1.0672376767E-03 + progress = 0.092301 +RE_076 = 1.0696594883E-03 - progress =-0.002269 +RE_077 = 9.4554687117E-04 + progress = 0.116030 +RE_078 = 9.6957341629E-04 - progress =-0.025410 +RE_079 = 8.7252732227E-04 + progress = 0.100092 +RE_080 = 8.1617467362E-04 + progress = 0.064586 +RE_081 = 8.2066747282E-04 - progress =-0.005505 +RE_082 = 5.7891348161E-04 + progress = 0.294582 +RE_083 = 5.7873360591E-04 + progress = 0.000311 +RE_084 = 4.9626832762E-04 + progress = 0.142493 +RE_085 = 4.4686532780E-04 + progress = 0.099549 +RE_086 = 4.3506878974E-04 + progress = 0.026398 +RE_087 = 4.1882405712E-04 + progress = 0.037338 +RE_088 = 4.1844818699E-04 + progress = 0.000897 +RE_089 = 3.9007878256E-04 + progress = 0.067797 +RE_090 = 3.4884170978E-04 + progress = 0.105715 +RE_091 = 2.8662749309E-04 + progress = 0.178345 +RE_092 = 2.4782881327E-04 + progress = 0.135363 +RE_093 = 2.1197534538E-04 + progress = 0.144670 +RE_094 = 1.4912550683E-04 + progress = 0.296496 +RE_095 = 1.5619085304E-04 - progress =-0.047379 +RE_096 = 1.3510760420E-04 + progress = 0.134984 +RE_097 = 1.4208718256E-04 - progress =-0.051659 +RE_098 = 1.0966718915E-04 + progress = 0.228170 +RE_099 = 1.0403916082E-04 + progress = 0.051319 +RE_100 = 9.4099340372E-05 + progress = 0.095539 +RE_101 = 9.1022234551E-05 + progress = 0.032701 +RE_102 = 7.9618516285E-05 + progress = 0.125285 +RE_103 = 7.3349800125E-05 + progress = 0.078734 +RE_104 = 5.3192522219E-05 + progress = 0.274810 +RE_105 = 5.3616040269E-05 - progress =-0.007962 +RE_106 = 4.6927966596E-05 + progress = 0.124740 +RE_107 = 4.5175530642E-05 + progress = 0.037343 +RE_108 = 3.4917599872E-05 + progress = 0.227068 +RE_109 = 3.2672913452E-05 + progress = 0.064285 +RE_110 = 2.7817380551E-05 + progress = 0.148610 +RE_111 = 2.5125808771E-05 + progress = 0.096759 +RE_112 = 2.3819128544E-05 + progress = 0.052005 +RE_113 = 2.2098988960E-05 + progress = 0.072217 +RE_114 = 1.9757901841E-05 + progress = 0.105936 +RE_115 = 1.8930004625E-05 + progress = 0.041902 +RE_116 = 1.6741720771E-05 + progress = 0.115599 +RE_117 = 1.4854835368E-05 + progress = 0.112706 +RE_118 = 1.3952376067E-05 + progress = 0.060752 +RE_119 = 1.3648957759E-05 + progress = 0.021747 +RE_120 = 1.3397304188E-05 + progress = 0.018438 +RE_121 = 1.3213098744E-05 + progress = 0.013749 +RE_122 = 1.3086266759E-05 + progress = 0.009599 +RE_123 = 1.1870993517E-05 + progress = 0.092866 +RE_124 = 1.1453213792E-05 + progress = 0.035193 +RE_125 = 8.5761514444E-06 + progress = 0.251201 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5328 +--Everything below is processor times-- +Total time: 0.5248 + Initialization time: 0.1358 + init interaction: 0.0000 + init Dmatrix: 0.0043 + FFT setup: 0.1309 + make particle: 0.0002 + Internal fields: 0.3881 + one solution: 0.3881 + matvec products: 0.3679 + incident beam: 0.0016 + init solver: 0.0036 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/scan/93.75_93.75/CrossSec-Y b/examples/EELS-sphere/scan/93.75_93.75/CrossSec-Y new file mode 100644 index 00000000..1d0468ac --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_93.75/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.045641571e-25 +Qext = 5.860170174e-30 +Cabs = 9.22635996e-26 +Qabs = 5.170800487e-30 +Cenh = 1.0456415712E-25 +Crad = 1.2300557512E-26 + +EELS and Cathodoluminescence + +Peels = 2.0915350439E-04 +Pcl = 2.4604078306E-05 diff --git a/examples/EELS-sphere/scan/93.75_93.75/log b/examples/EELS-sphere/scan/93.75_93.75/log new file mode 100644 index 00000000..95e4c464 --- /dev/null +++ b/examples/EELS-sphere/scan/93.75_93.75/log @@ -0,0 +1,189 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -grid 16 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -lambda 344.4005511766979 -m 0.14 1.14 -dir scan/93.75_93.75 -beam electron 100 93.75 93.75 0 1 ' +lambda: 344.4005512 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.7361 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.37491991 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (93.75,93.75,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9126789446E-01 + progress = 0.208732 +RE_002 = 7.5879751193E-01 + progress = 0.041036 +RE_003 = 7.0556731588E-01 + progress = 0.070151 +RE_004 = 6.7708669245E-01 + progress = 0.040366 +RE_005 = 6.9522970997E-01 - progress =-0.026796 +RE_006 = 6.5117994629E-01 + progress = 0.063360 +RE_007 = 6.3478324386E-01 + progress = 0.025180 +RE_008 = 6.1733334122E-01 + progress = 0.027490 +RE_009 = 6.0450345282E-01 + progress = 0.020783 +RE_010 = 6.0286737219E-01 + progress = 0.002706 +RE_011 = 5.8577307915E-01 + progress = 0.028355 +RE_012 = 5.8322118633E-01 + progress = 0.004356 +RE_013 = 5.7689233452E-01 + progress = 0.010852 +RE_014 = 5.7061740886E-01 + progress = 0.010877 +RE_015 = 4.6325377891E-01 + progress = 0.188153 +RE_016 = 4.5099503539E-01 + progress = 0.026462 +RE_017 = 4.3537659214E-01 + progress = 0.034631 +RE_018 = 3.4536236389E-01 + progress = 0.206750 +RE_019 = 3.0540618796E-01 + progress = 0.115693 +RE_020 = 3.0304921290E-01 + progress = 0.007718 +RE_021 = 2.2481891418E-01 + progress = 0.258144 +RE_022 = 1.9580859842E-01 + progress = 0.129039 +RE_023 = 1.4767314086E-01 + progress = 0.245829 +RE_024 = 1.3472639779E-01 + progress = 0.087672 +RE_025 = 1.3343473377E-01 + progress = 0.009587 +RE_026 = 1.1897085775E-01 + progress = 0.108397 +RE_027 = 1.0551658508E-01 + progress = 0.113089 +RE_028 = 7.3646532270E-02 + progress = 0.302038 +RE_029 = 7.1399907273E-02 + progress = 0.030506 +RE_030 = 6.2379074267E-02 + progress = 0.126342 +RE_031 = 6.2520509584E-02 - progress =-0.002267 +RE_032 = 6.0145311030E-02 + progress = 0.037991 +RE_033 = 5.6368348126E-02 + progress = 0.062797 +RE_034 = 5.4209024221E-02 + progress = 0.038307 +RE_035 = 5.3541523301E-02 + progress = 0.012313 +RE_036 = 4.9887463250E-02 + progress = 0.068247 +RE_037 = 4.9914700066E-02 - progress =-0.000546 +RE_038 = 4.8894882632E-02 + progress = 0.020431 +RE_039 = 3.5397727697E-02 + progress = 0.276044 +RE_040 = 3.1989469874E-02 + progress = 0.096285 +RE_041 = 2.4729426740E-02 + progress = 0.226951 +RE_042 = 2.2134103439E-02 + progress = 0.104949 +RE_043 = 1.8952500751E-02 + progress = 0.143742 +RE_044 = 1.5521870432E-02 + progress = 0.181012 +RE_045 = 1.4835269311E-02 + progress = 0.044234 +RE_046 = 1.3464555105E-02 + progress = 0.092396 +RE_047 = 1.3878731786E-02 - progress =-0.030761 +RE_048 = 1.3354525007E-02 + progress = 0.037771 +RE_049 = 1.3617894992E-02 - progress =-0.019721 +RE_050 = 1.2547287309E-02 + progress = 0.078618 +RE_051 = 1.1793512294E-02 + progress = 0.060075 +RE_052 = 1.1415393418E-02 + progress = 0.032062 +RE_053 = 1.0460400143E-02 + progress = 0.083658 +RE_054 = 8.7267767031E-03 + progress = 0.165732 +RE_055 = 8.1518662189E-03 + progress = 0.065879 +RE_056 = 7.2299007584E-03 + progress = 0.113099 +RE_057 = 6.5435745014E-03 + progress = 0.094929 +RE_058 = 6.0221715034E-03 + progress = 0.079682 +RE_059 = 6.3630669964E-03 - progress =-0.056607 +RE_060 = 4.4943254162E-03 + progress = 0.293686 +RE_061 = 4.1595823203E-03 + progress = 0.074481 +RE_062 = 3.9347430956E-03 + progress = 0.054053 +RE_063 = 3.9667976725E-03 - progress =-0.008147 +RE_064 = 3.9481418092E-03 -+ progress = 0.004703 +RE_065 = 3.8966342716E-03 + progress = 0.013046 +RE_066 = 3.8093346961E-03 + progress = 0.022404 +RE_067 = 3.7096413874E-03 + progress = 0.026171 +RE_068 = 2.7488161170E-03 + progress = 0.259008 +RE_069 = 1.9213278128E-03 + progress = 0.301034 +RE_070 = 1.9142202268E-03 + progress = 0.003699 +RE_071 = 1.2717230221E-03 + progress = 0.335644 +RE_072 = 1.2632166713E-03 + progress = 0.006689 +RE_073 = 8.2359767308E-04 + progress = 0.348016 +RE_074 = 8.4808546953E-04 - progress =-0.029733 +RE_075 = 7.7985779697E-04 + progress = 0.080449 +RE_076 = 7.3397422711E-04 + progress = 0.058836 +RE_077 = 7.3886061200E-04 - progress =-0.006657 +RE_078 = 7.4093106767E-04 - progress =-0.002802 +RE_079 = 7.3121584010E-04 + progress = 0.013112 +RE_080 = 7.3950208922E-04 - progress =-0.011332 +RE_081 = 7.3495892795E-04 -+ progress = 0.006144 +RE_082 = 7.3711448496E-04 - progress =-0.002933 +RE_083 = 7.2767334747E-04 + progress = 0.012808 +RE_084 = 6.7785959717E-04 + progress = 0.068456 +RE_085 = 6.6234193194E-04 + progress = 0.022892 +RE_086 = 6.0981116243E-04 + progress = 0.079311 +RE_087 = 2.8880486175E-04 + progress = 0.526403 +RE_088 = 2.3683095289E-04 + progress = 0.179962 +RE_089 = 2.0714972778E-04 + progress = 0.125327 +RE_090 = 1.7766325262E-04 + progress = 0.142344 +RE_091 = 1.7958073883E-04 - progress =-0.010793 +RE_092 = 1.4816130413E-04 + progress = 0.174960 +RE_093 = 1.2551252965E-04 + progress = 0.152866 +RE_094 = 1.1632865056E-04 + progress = 0.073171 +RE_095 = 1.0979499946E-04 + progress = 0.056165 +RE_096 = 1.0437333759E-04 + progress = 0.049380 +RE_097 = 9.6460406202E-05 + progress = 0.075814 +RE_098 = 9.6177296624E-05 + progress = 0.002935 +RE_099 = 8.2039525877E-05 + progress = 0.146997 +RE_100 = 7.5403827009E-05 + progress = 0.080884 +RE_101 = 7.0736201103E-05 + progress = 0.061902 +RE_102 = 6.8652740648E-05 + progress = 0.029454 +RE_103 = 6.7529649046E-05 + progress = 0.016359 +RE_104 = 6.0536567625E-05 + progress = 0.103556 +RE_105 = 5.8441313179E-05 + progress = 0.034611 +RE_106 = 5.8357966327E-05 + progress = 0.001426 +RE_107 = 5.6744041956E-05 + progress = 0.027656 +RE_108 = 5.2894703861E-05 + progress = 0.067837 +RE_109 = 3.8823167778E-05 + progress = 0.266029 +RE_110 = 3.8450161912E-05 + progress = 0.009608 +RE_111 = 2.7136358362E-05 + progress = 0.294246 +RE_112 = 2.0679692072E-05 + progress = 0.237934 +RE_113 = 1.8571351349E-05 + progress = 0.101952 +RE_114 = 1.6761874578E-05 + progress = 0.097434 +RE_115 = 1.6081249644E-05 + progress = 0.040606 +RE_116 = 1.5468729316E-05 + progress = 0.038089 +RE_117 = 1.5287341345E-05 + progress = 0.011726 +RE_118 = 1.4986735686E-05 + progress = 0.019664 +RE_119 = 1.4637829009E-05 + progress = 0.023281 +RE_120 = 1.4562059884E-05 + progress = 0.005176 +RE_121 = 1.4605519939E-05 - progress =-0.002984 +RE_122 = 1.4583061914E-05 -+ progress = 0.001538 +RE_123 = 1.3604505240E-05 + progress = 0.067102 +RE_124 = 1.2270678828E-05 + progress = 0.098043 +RE_125 = 1.0948206403E-05 + progress = 0.107775 +RE_126 = 6.7831239264E-06 + progress = 0.380435 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 126 +Total number of matrix-vector products: 126 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5136 +--Everything below is processor times-- +Total time: 0.5055 + Initialization time: 0.1214 + init interaction: 0.0000 + init Dmatrix: 0.0062 + FFT setup: 0.1142 + make particle: 0.0002 + Internal fields: 0.3832 + one solution: 0.3832 + matvec products: 0.3630 + incident beam: 0.0018 + init solver: 0.0039 + one iteration: 0.0036 + matvec products: 0.0034 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 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100644 index 00000000..8bb41afa --- /dev/null +++ b/examples/EELS-sphere/spectrum/log.txt @@ -0,0 +1,5 @@ +--- Spectrum: executing simulations +../../src/seq/adda -shape sphere -size 150 -grid 16 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor +mp_file: ../refractive_index/Ag_JC.csv +Varying energy from 3.0 to 5.11 eV +--- 5.37 seconds diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.0/CrossSec-Y new file mode 100644 index 00000000..8bc41346 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 7.943231267e-25 +Qext = 4.339414849e-29 +Cabs = 5.182616419e-25 +Qabs = 2.831281363e-29 +Cenh = 7.9432312669E-25 +Crad = 2.7606148481E-25 + +EELS and Cathodoluminescence + +Peels = 1.9066051329E-03 +Pcl = 6.6262736945E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.0/log new file mode 100644 index 00000000..27682920 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.0/log @@ -0,0 +1,718 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.0 -grid 10 -lambda 413.2806614120375 -m 0.05 2.28 ' +lambda: 413.2806614 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 0.05+2.28i +Dipoles/lambda: 27.552 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.160493912 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:1558.225294+53.6846503i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.4239832866E-01 + progress = 0.257602 +RE_002 = 6.8049971051E-01 + progress = 0.083377 +RE_003 = 6.6449165372E-01 + progress = 0.023524 +RE_004 = 6.7075902277E-01 - progress =-0.009432 +RE_005 = 6.8719624095E-01 - progress =-0.024505 +RE_006 = 6.7062315800E-01 -+ progress = 0.024117 +RE_007 = 6.5697825453E-01 + progress = 0.020347 +RE_008 = 5.4745190022E-01 + progress = 0.166712 +RE_009 = 5.3323782990E-01 + progress = 0.025964 +RE_010 = 4.8741741713E-01 + progress = 0.085929 +RE_011 = 4.8147560907E-01 + progress = 0.012190 +RE_012 = 4.3778637255E-01 + progress = 0.090740 +RE_013 = 4.1942866088E-01 + progress = 0.041933 +RE_014 = 4.0543750371E-01 + progress = 0.033358 +RE_015 = 3.9834502547E-01 + progress = 0.017493 +RE_016 = 4.0332807624E-01 - progress =-0.012509 +RE_017 = 3.9285021150E-01 + progress = 0.025979 +RE_018 = 3.9003091193E-01 + progress = 0.007177 +RE_019 = 3.8851025481E-01 + progress = 0.003899 +RE_020 = 3.8661120850E-01 + progress = 0.004888 +RE_021 = 3.8764933646E-01 - progress =-0.002685 +RE_022 = 3.8612662807E-01 + progress = 0.003928 +RE_023 = 3.8502801480E-01 + progress = 0.002845 +RE_024 = 3.7490295252E-01 + progress = 0.026297 +RE_025 = 3.6607753877E-01 + progress = 0.023541 +RE_026 = 3.5829857619E-01 + progress = 0.021249 +RE_027 = 3.5078789983E-01 + progress = 0.020962 +RE_028 = 3.4525856056E-01 + progress = 0.015763 +RE_029 = 3.4298455731E-01 + progress = 0.006586 +RE_030 = 3.4455886578E-01 - progress =-0.004590 +RE_031 = 3.4618312734E-01 - progress =-0.004714 +RE_032 = 3.4716614528E-01 - progress =-0.002840 +RE_033 = 3.4563561730E-01 -+ progress = 0.004409 +RE_034 = 3.4239022585E-01 + progress = 0.009390 +RE_035 = 3.2901651962E-01 + progress = 0.039060 +RE_036 = 3.2209407552E-01 + progress = 0.021040 +RE_037 = 3.2165182354E-01 + progress = 0.001373 +RE_038 = 3.2233014385E-01 - progress =-0.002109 +RE_039 = 3.1040288652E-01 + progress = 0.037003 +RE_040 = 3.0952529111E-01 + progress = 0.002827 +RE_041 = 3.0218414888E-01 + progress = 0.023717 +RE_042 = 2.8572368910E-01 + progress = 0.054472 +RE_043 = 2.8433764539E-01 + progress = 0.004851 +RE_044 = 2.8440740466E-01 - progress =-0.000245 +RE_045 = 2.8280432490E-01 + progress = 0.005637 +RE_046 = 2.7950416242E-01 + progress = 0.011669 +RE_047 = 2.7663155509E-01 + progress = 0.010278 +RE_048 = 2.7147370107E-01 + progress = 0.018645 +RE_049 = 2.6677520724E-01 + progress = 0.017307 +RE_050 = 2.6674262014E-01 + progress = 0.000122 +RE_051 = 2.5140758196E-01 + progress = 0.057490 +RE_052 = 2.5071057166E-01 + progress = 0.002772 +RE_053 = 2.3817731364E-01 + progress = 0.049991 +RE_054 = 2.3859725525E-01 - progress =-0.001763 +RE_055 = 2.3635426639E-01 + progress = 0.009401 +RE_056 = 2.3322879673E-01 + progress = 0.013224 +RE_057 = 2.2344277755E-01 + progress = 0.041959 +RE_058 = 2.2207395172E-01 + progress = 0.006126 +RE_059 = 2.2282570532E-01 - progress =-0.003385 +RE_060 = 2.2266667345E-01 -+ progress = 0.000714 +RE_061 = 2.2053106683E-01 + progress = 0.009591 +RE_062 = 2.2109944763E-01 - progress =-0.002577 +RE_063 = 2.1775999596E-01 + progress = 0.015104 +RE_064 = 2.1706955915E-01 + progress = 0.003171 +RE_065 = 2.1381628581E-01 + progress = 0.014987 +RE_066 = 2.1282939520E-01 + progress = 0.004616 +RE_067 = 2.1377639247E-01 - progress =-0.004450 +RE_068 = 2.1390635539E-01 - progress =-0.000608 +RE_069 = 2.1491780333E-01 - progress =-0.004728 +RE_070 = 2.1529444210E-01 - progress =-0.001752 +RE_071 = 2.1488734257E-01 -+ progress = 0.001891 +RE_072 = 2.1370473128E-01 -+ progress = 0.005503 +RE_073 = 2.1227222206E-01 + progress = 0.006703 +RE_074 = 2.1135804411E-01 + progress = 0.004307 +RE_075 = 2.1032848250E-01 + progress = 0.004871 +RE_076 = 2.1033060294E-01 - progress =-0.000010 +RE_077 = 2.0890805669E-01 + progress = 0.006763 +RE_078 = 2.0300904451E-01 + progress = 0.028237 +RE_079 = 2.0030534736E-01 + progress = 0.013318 +RE_080 = 1.9826989840E-01 + progress = 0.010162 +RE_081 = 1.9087266301E-01 + progress = 0.037309 +RE_082 = 1.8779511416E-01 + progress = 0.016124 +RE_083 = 1.8350909064E-01 + progress = 0.022823 +RE_084 = 1.8370959524E-01 - progress =-0.001093 +RE_085 = 1.7811424755E-01 + progress = 0.030458 +RE_086 = 1.7521959089E-01 + progress = 0.016252 +RE_087 = 1.7219803457E-01 + progress = 0.017244 +RE_088 = 1.7117318486E-01 + progress = 0.005952 +RE_089 = 1.7052297546E-01 + progress = 0.003799 +RE_090 = 1.6978284956E-01 + progress = 0.004340 +RE_091 = 1.6966938987E-01 + progress = 0.000668 +RE_092 = 1.6700988578E-01 + progress = 0.015675 +RE_093 = 1.6610366473E-01 + progress = 0.005426 +RE_094 = 1.6549835545E-01 + progress = 0.003644 +RE_095 = 1.6410708915E-01 + progress = 0.008407 +RE_096 = 1.6107052302E-01 + progress = 0.018504 +RE_097 = 1.5954445257E-01 + progress = 0.009475 +RE_098 = 1.5893392455E-01 + progress = 0.003827 +RE_099 = 1.5872446135E-01 + progress = 0.001318 +RE_100 = 1.5812684207E-01 + progress = 0.003765 +RE_101 = 1.5589390930E-01 + progress = 0.014121 +RE_102 = 1.5375824218E-01 + progress = 0.013699 +RE_103 = 1.5351325939E-01 + progress = 0.001593 +RE_104 = 1.5234211745E-01 + progress = 0.007629 +RE_105 = 1.4695323473E-01 + progress = 0.035374 +RE_106 = 1.4552740103E-01 + progress = 0.009703 +RE_107 = 1.3486485993E-01 + progress = 0.073268 +RE_108 = 1.3221931552E-01 + progress = 0.019616 +RE_109 = 1.2947333809E-01 + progress = 0.020768 +RE_110 = 1.1098379775E-01 + progress = 0.142806 +RE_111 = 8.8539778393E-02 + progress = 0.202228 +RE_112 = 7.6113996764E-02 + progress = 0.140341 +RE_113 = 7.3630717180E-02 + progress = 0.032626 +RE_114 = 6.7856974825E-02 + progress = 0.078415 +RE_115 = 6.4164785527E-02 + progress = 0.054411 +RE_116 = 6.4395532463E-02 - progress =-0.003596 +RE_117 = 6.3150721754E-02 + progress = 0.019331 +RE_118 = 6.3234371113E-02 - progress =-0.001325 +RE_119 = 6.2382270457E-02 + progress = 0.013475 +RE_120 = 6.0253654367E-02 + progress = 0.034122 +RE_121 = 5.9530201258E-02 + progress = 0.012007 +RE_122 = 5.7559595209E-02 + progress = 0.033103 +RE_123 = 5.6171917645E-02 + progress = 0.024109 +RE_124 = 5.6630785723E-02 - progress =-0.008169 +RE_125 = 5.6522166740E-02 -+ progress = 0.001918 +RE_126 = 5.6208454512E-02 -+ progress = 0.005550 +RE_127 = 5.5988838944E-02 + progress = 0.003907 +RE_128 = 5.6165073774E-02 - progress =-0.003148 +RE_129 = 5.6284834173E-02 - progress =-0.002132 +RE_130 = 5.6575187307E-02 - progress =-0.005159 +RE_131 = 5.6388199624E-02 -+ progress = 0.003305 +RE_132 = 5.6166848151E-02 -+ progress = 0.003925 +RE_133 = 5.6149031614E-02 -+ progress = 0.000317 +RE_134 = 5.6170940711E-02 - progress =-0.000390 +RE_135 = 5.6556478226E-02 - progress =-0.006864 +RE_136 = 5.4000063502E-02 + progress = 0.045201 +RE_137 = 5.3634658571E-02 + progress = 0.006767 +RE_138 = 5.3024700800E-02 + progress = 0.011372 +RE_139 = 5.1701271719E-02 + progress = 0.024959 +RE_140 = 5.0377609500E-02 + progress = 0.025602 +RE_141 = 4.9843779334E-02 + progress = 0.010597 +RE_142 = 4.9649434587E-02 + progress = 0.003899 +RE_143 = 4.9569537408E-02 + progress = 0.001609 +RE_144 = 4.9559136903E-02 + progress = 0.000210 +RE_145 = 4.9285407108E-02 + progress = 0.005523 +RE_146 = 4.9300245047E-02 - progress =-0.000301 +RE_147 = 4.8237977584E-02 + progress = 0.021547 +RE_148 = 4.8209822250E-02 + progress = 0.000584 +RE_149 = 4.8319972536E-02 - progress =-0.002285 +RE_150 = 4.8348729299E-02 - progress =-0.000595 +RE_151 = 4.8074619122E-02 + progress = 0.005669 +RE_152 = 4.8049488259E-02 + progress = 0.000523 +RE_153 = 4.8133953699E-02 - progress =-0.001758 +RE_154 = 4.8152707480E-02 - progress =-0.000390 +RE_155 = 4.8193232304E-02 - progress =-0.000842 +RE_156 = 4.8148128050E-02 -+ progress = 0.000936 +RE_157 = 4.8125758246E-02 -+ progress = 0.000465 +RE_158 = 4.7740701183E-02 + progress = 0.008001 +RE_159 = 4.7427512627E-02 + progress = 0.006560 +RE_160 = 4.7224054859E-02 + progress = 0.004290 +RE_161 = 4.7007338114E-02 + progress = 0.004589 +RE_162 = 4.6924805950E-02 + progress = 0.001756 +RE_163 = 4.6950407557E-02 - progress =-0.000546 +RE_164 = 4.6912393171E-02 + progress = 0.000810 +RE_165 = 4.7018481294E-02 - progress =-0.002261 +RE_166 = 4.7090093214E-02 - progress =-0.001523 +RE_167 = 4.7167987018E-02 - progress =-0.001654 +RE_168 = 4.7174375516E-02 - progress =-0.000135 +RE_169 = 4.7177774314E-02 - progress =-0.000072 +RE_170 = 4.7100418162E-02 -+ progress = 0.001640 +RE_171 = 4.7164092462E-02 - progress =-0.001352 +RE_172 = 4.7222783005E-02 - progress =-0.001244 +RE_173 = 4.7146925973E-02 -+ progress = 0.001606 +RE_174 = 4.7038143172E-02 -+ progress = 0.002307 +RE_175 = 4.6918139779E-02 -+ progress = 0.002551 +RE_176 = 4.6594077064E-02 + progress = 0.006907 +RE_177 = 4.5734244690E-02 + progress = 0.018454 +RE_178 = 4.5650952140E-02 + progress = 0.001821 +RE_179 = 4.4591605405E-02 + progress = 0.023205 +RE_180 = 4.2475367894E-02 + progress = 0.047458 +RE_181 = 4.2191491355E-02 + progress = 0.006683 +RE_182 = 4.1089385935E-02 + progress = 0.026122 +RE_183 = 4.0098574179E-02 + progress = 0.024114 +RE_184 = 3.9951591639E-02 + progress = 0.003666 +RE_185 = 4.0596396726E-02 - progress =-0.016140 +RE_186 = 4.1402675010E-02 - progress =-0.019861 +RE_187 = 4.2369761090E-02 - progress =-0.023358 +RE_188 = 4.3024911062E-02 - progress =-0.015463 +RE_189 = 4.2911972539E-02 -+ progress = 0.002625 +RE_190 = 4.2937849741E-02 - progress =-0.000603 +RE_191 = 4.2398188615E-02 -+ progress = 0.012568 +RE_192 = 4.2272042079E-02 -+ progress = 0.002975 +RE_193 = 4.1619434331E-02 -+ progress = 0.015438 +RE_194 = 3.7396499509E-02 + progress = 0.101465 +RE_195 = 3.7484118954E-02 - progress =-0.002343 +RE_196 = 3.5301437503E-02 + progress = 0.058229 +RE_197 = 3.4002163616E-02 + progress = 0.036805 +RE_198 = 3.3506469894E-02 + progress = 0.014578 +RE_199 = 3.3151012212E-02 + progress = 0.010609 +RE_200 = 3.0475498634E-02 + progress = 0.080707 +RE_201 = 2.8622545405E-02 + progress = 0.060801 +RE_202 = 2.7164760284E-02 + progress = 0.050931 +RE_203 = 2.7167039133E-02 - progress =-0.000084 +RE_204 = 2.5739162181E-02 + progress = 0.052559 +RE_205 = 2.5426602314E-02 + progress = 0.012143 +RE_206 = 2.4361394797E-02 + progress = 0.041893 +RE_207 = 2.4354375387E-02 + progress = 0.000288 +RE_208 = 2.4025468939E-02 + progress = 0.013505 +RE_209 = 2.4069541358E-02 - progress =-0.001834 +RE_210 = 2.3985595466E-02 + progress = 0.003488 +RE_211 = 2.4041783196E-02 - progress =-0.002343 +RE_212 = 2.4167077170E-02 - progress =-0.005212 +RE_213 = 2.4172331323E-02 - progress =-0.000217 +RE_214 = 2.3448024775E-02 + progress = 0.029964 +RE_215 = 2.3207457490E-02 + progress = 0.010260 +RE_216 = 2.3046511370E-02 + progress = 0.006935 +RE_217 = 2.2224992349E-02 + progress = 0.035646 +RE_218 = 2.1199104876E-02 + progress = 0.046159 +RE_219 = 2.0614812772E-02 + progress = 0.027562 +RE_220 = 2.0389480388E-02 + progress = 0.010931 +RE_221 = 1.9329197347E-02 + progress = 0.052001 +RE_222 = 1.8984896365E-02 + progress = 0.017812 +RE_223 = 1.9042909182E-02 - progress =-0.003056 +RE_224 = 1.8018976794E-02 + progress = 0.053770 +RE_225 = 1.7795909240E-02 + progress = 0.012380 +RE_226 = 1.7234309231E-02 + progress = 0.031558 +RE_227 = 1.7245110729E-02 - progress =-0.000627 +RE_228 = 1.6981672849E-02 + progress = 0.015276 +RE_229 = 1.6453816891E-02 + progress = 0.031084 +RE_230 = 1.5897878968E-02 + progress = 0.033788 +RE_231 = 1.5969683647E-02 - progress =-0.004517 +RE_232 = 1.5979800713E-02 - progress =-0.000634 +RE_233 = 1.5990626119E-02 - progress =-0.000677 +RE_234 = 1.6051859368E-02 - progress =-0.003829 +RE_235 = 1.6044887410E-02 -+ progress = 0.000434 +RE_236 = 1.6095933969E-02 - progress =-0.003181 +RE_237 = 1.5856167453E-02 + progress = 0.014896 +RE_238 = 1.5454261766E-02 + progress = 0.025347 +RE_239 = 1.5412645450E-02 + progress = 0.002693 +RE_240 = 1.5336382298E-02 + progress = 0.004948 +RE_241 = 1.5385166252E-02 - progress =-0.003181 +RE_242 = 1.5549567793E-02 - progress =-0.010686 +RE_243 = 1.5754544604E-02 - progress =-0.013182 +RE_244 = 1.5898218594E-02 - progress =-0.009120 +RE_245 = 1.5633604463E-02 -+ progress = 0.016644 +RE_246 = 1.5407372150E-02 -+ progress = 0.014471 +RE_247 = 1.5305803806E-02 + progress = 0.006592 +RE_248 = 1.5255005710E-02 + progress = 0.003319 +RE_249 = 1.5241892563E-02 + progress = 0.000860 +RE_250 = 1.5168196745E-02 + progress = 0.004835 +RE_251 = 1.4935771424E-02 + progress = 0.015323 +RE_252 = 1.4746866390E-02 + progress = 0.012648 +RE_253 = 1.4553635030E-02 + progress = 0.013103 +RE_254 = 1.4399283947E-02 + progress = 0.010606 +RE_255 = 1.4303308779E-02 + progress = 0.006665 +RE_256 = 1.3750746782E-02 + progress = 0.038632 +RE_257 = 1.3236637593E-02 + progress = 0.037388 +RE_258 = 1.2894981523E-02 + progress = 0.025811 +RE_259 = 1.2980740497E-02 - progress =-0.006651 +RE_260 = 1.2645805085E-02 + progress = 0.025802 +RE_261 = 1.2297735297E-02 + progress = 0.027525 +RE_262 = 1.1489313704E-02 + progress = 0.065737 +RE_263 = 1.1465379450E-02 + progress = 0.002083 +RE_264 = 1.1538404068E-02 - progress =-0.006369 +RE_265 = 1.1691491372E-02 - progress =-0.013268 +RE_266 = 1.1793461318E-02 - progress =-0.008722 +RE_267 = 1.1274937911E-02 + progress = 0.043967 +RE_268 = 1.1033557333E-02 + progress = 0.021409 +RE_269 = 1.1110714731E-02 - progress =-0.006993 +RE_270 = 1.1071734413E-02 -+ progress = 0.003508 +RE_271 = 1.1046421332E-02 -+ progress = 0.002286 +RE_272 = 1.1145836068E-02 - progress =-0.009000 +RE_273 = 1.1097187041E-02 -+ progress = 0.004365 +RE_274 = 1.1019192095E-02 + progress = 0.007028 +RE_275 = 1.0750729550E-02 + progress = 0.024363 +RE_276 = 1.0533980975E-02 + progress = 0.020161 +RE_277 = 1.0402455573E-02 + progress = 0.012486 +RE_278 = 1.0206993143E-02 + progress = 0.018790 +RE_279 = 9.9052848728E-03 + progress = 0.029559 +RE_280 = 9.3807956101E-03 + progress = 0.052950 +RE_281 = 9.0878133545E-03 + progress = 0.031232 +RE_282 = 8.8495399224E-03 + progress = 0.026219 +RE_283 = 8.8127197104E-03 + progress = 0.004161 +RE_284 = 8.3890377104E-03 + progress = 0.048076 +RE_285 = 7.9978327407E-03 + progress = 0.046633 +RE_286 = 7.7075439168E-03 + progress = 0.036296 +RE_287 = 7.2061260072E-03 + progress = 0.065055 +RE_288 = 6.9895524776E-03 + progress = 0.030054 +RE_289 = 6.9193991558E-03 + progress = 0.010037 +RE_290 = 6.7740743399E-03 + progress = 0.021003 +RE_291 = 6.6426481286E-03 + progress = 0.019401 +RE_292 = 6.5387930344E-03 + progress = 0.015635 +RE_293 = 6.4167913333E-03 + progress = 0.018658 +RE_294 = 6.3413031588E-03 + progress = 0.011764 +RE_295 = 6.3385663878E-03 + progress = 0.000432 +RE_296 = 6.3261772077E-03 + progress = 0.001955 +RE_297 = 6.2724133007E-03 + progress = 0.008499 +RE_298 = 6.1986021189E-03 + progress = 0.011768 +RE_299 = 6.1643502492E-03 + progress = 0.005526 +RE_300 = 6.1175630873E-03 + progress = 0.007590 +RE_301 = 5.9749566333E-03 + progress = 0.023311 +RE_302 = 5.9052841041E-03 + progress = 0.011661 +RE_303 = 5.8120213119E-03 + progress = 0.015793 +RE_304 = 5.6442046319E-03 + progress = 0.028874 +RE_305 = 5.4650666117E-03 + progress = 0.031738 +RE_306 = 5.3163999294E-03 + progress = 0.027203 +RE_307 = 5.1424086757E-03 + progress = 0.032727 +RE_308 = 5.1257566735E-03 + progress = 0.003238 +RE_309 = 5.1001371570E-03 + progress = 0.004998 +RE_310 = 5.0442125922E-03 + progress = 0.010965 +RE_311 = 5.0530535562E-03 - progress =-0.001753 +RE_312 = 5.0484135265E-03 -+ progress = 0.000918 +RE_313 = 5.0306419865E-03 + progress = 0.003520 +RE_314 = 4.9728824085E-03 + progress = 0.011482 +RE_315 = 4.9153891473E-03 + progress = 0.011561 +RE_316 = 4.7833232658E-03 + progress = 0.026868 +RE_317 = 4.7352264649E-03 + progress = 0.010055 +RE_318 = 4.6908637138E-03 + progress = 0.009369 +RE_319 = 4.6605922897E-03 + progress = 0.006453 +RE_320 = 4.6076757642E-03 + progress = 0.011354 +RE_321 = 4.5677353486E-03 + progress = 0.008668 +RE_322 = 4.4977563963E-03 + progress = 0.015320 +RE_323 = 4.4329555317E-03 + progress = 0.014407 +RE_324 = 4.3704109990E-03 + progress = 0.014109 +RE_325 = 4.3092433119E-03 + progress = 0.013996 +RE_326 = 4.2763184851E-03 + progress = 0.007641 +RE_327 = 4.2624812047E-03 + progress = 0.003236 +RE_328 = 4.2304679241E-03 + progress = 0.007510 +RE_329 = 4.1886239954E-03 + progress = 0.009891 +RE_330 = 4.1757299442E-03 + progress = 0.003078 +RE_331 = 4.1360175553E-03 + progress = 0.009510 +RE_332 = 4.0996659949E-03 + progress = 0.008789 +RE_333 = 4.0654348072E-03 + progress = 0.008350 +RE_334 = 4.0485817019E-03 + progress = 0.004145 +RE_335 = 4.0479973564E-03 + progress = 0.000144 +RE_336 = 4.0405572897E-03 + progress = 0.001838 +RE_337 = 4.0403965080E-03 + progress = 0.000040 +RE_338 = 3.9595891298E-03 + progress = 0.020000 +RE_339 = 3.9079117840E-03 + progress = 0.013051 +RE_340 = 3.8101516103E-03 + progress = 0.025016 +RE_341 = 3.7554501804E-03 + progress = 0.014357 +RE_342 = 3.5343647140E-03 + progress = 0.058871 +RE_343 = 3.4485215728E-03 + progress = 0.024288 +RE_344 = 3.4316765105E-03 + progress = 0.004885 +RE_345 = 3.4559516696E-03 - progress =-0.007074 +RE_346 = 3.4405840371E-03 -+ progress = 0.004447 +RE_347 = 3.4302102737E-03 + progress = 0.003015 +RE_348 = 3.4607432823E-03 - progress =-0.008901 +RE_349 = 3.4431542396E-03 -+ progress = 0.005082 +RE_350 = 3.4311039573E-03 -+ progress = 0.003500 +RE_351 = 3.4303562420E-03 -+ progress = 0.000218 +RE_352 = 3.4204061397E-03 + progress = 0.002901 +RE_353 = 3.4297480927E-03 - progress =-0.002731 +RE_354 = 3.3835361355E-03 + progress = 0.013474 +RE_355 = 3.3458554266E-03 + progress = 0.011136 +RE_356 = 3.3418482242E-03 + progress = 0.001198 +RE_357 = 3.3349520705E-03 + progress = 0.002064 +RE_358 = 3.3237043154E-03 + progress = 0.003373 +RE_359 = 3.3165531838E-03 + progress = 0.002152 +RE_360 = 3.2978383635E-03 + progress = 0.005643 +RE_361 = 3.2763085463E-03 + progress = 0.006528 +RE_362 = 3.2726039381E-03 + progress = 0.001131 +RE_363 = 3.2677739066E-03 + progress = 0.001476 +RE_364 = 3.2632561270E-03 + progress = 0.001383 +RE_365 = 3.2580745913E-03 + progress = 0.001588 +RE_366 = 3.2567136744E-03 + progress = 0.000418 +RE_367 = 3.2409379699E-03 + progress = 0.004844 +RE_368 = 3.2346153022E-03 + progress = 0.001951 +RE_369 = 3.2222842543E-03 + progress = 0.003812 +RE_370 = 3.1804700724E-03 + progress = 0.012977 +RE_371 = 3.1567183101E-03 + progress = 0.007468 +RE_372 = 3.1403150445E-03 + progress = 0.005196 +RE_373 = 3.1210115824E-03 + progress = 0.006147 +RE_374 = 3.1161829734E-03 + progress = 0.001547 +RE_375 = 3.1184417313E-03 - progress =-0.000725 +RE_376 = 3.1098556183E-03 + progress = 0.002753 +RE_377 = 3.1141506614E-03 - progress =-0.001381 +RE_378 = 2.9265937083E-03 + progress = 0.060227 +RE_379 = 2.8668565652E-03 + progress = 0.020412 +RE_380 = 2.8688254782E-03 - progress =-0.000687 +RE_381 = 2.7324139766E-03 + progress = 0.047550 +RE_382 = 2.6431873676E-03 + progress = 0.032655 +RE_383 = 2.5906688475E-03 + progress = 0.019869 +RE_384 = 2.5575538716E-03 + progress = 0.012782 +RE_385 = 2.5434265963E-03 + progress = 0.005524 +RE_386 = 2.5439590897E-03 - progress =-0.000209 +RE_387 = 2.5330420061E-03 + progress = 0.004291 +RE_388 = 2.5237936373E-03 + progress = 0.003651 +RE_389 = 2.5135488899E-03 + progress = 0.004059 +RE_390 = 2.5181876523E-03 - progress =-0.001846 +RE_391 = 2.5257084657E-03 - progress =-0.002987 +RE_392 = 2.5291236873E-03 - progress =-0.001352 +RE_393 = 2.5378351186E-03 - progress =-0.003444 +RE_394 = 2.5390691766E-03 - progress =-0.000486 +RE_395 = 2.5308950667E-03 -+ progress = 0.003219 +RE_396 = 2.5330690553E-03 - progress =-0.000859 +RE_397 = 2.5378535619E-03 - progress =-0.001889 +RE_398 = 2.5272444845E-03 -+ progress = 0.004180 +RE_399 = 2.4987896881E-03 + progress = 0.011259 +RE_400 = 2.4901825321E-03 + progress = 0.003445 +RE_401 = 2.4655890301E-03 + progress = 0.009876 +RE_402 = 2.4534993353E-03 + progress = 0.004903 +RE_403 = 2.4419144006E-03 + progress = 0.004722 +RE_404 = 2.4388673879E-03 + progress = 0.001248 +RE_405 = 2.4232832812E-03 + progress = 0.006390 +RE_406 = 2.4098611527E-03 + progress = 0.005539 +RE_407 = 2.3980339252E-03 + progress = 0.004908 +RE_408 = 2.3815218624E-03 + progress = 0.006886 +RE_409 = 2.3843749493E-03 - progress =-0.001198 +RE_410 = 2.2953409233E-03 + progress = 0.037341 +RE_411 = 2.1523729980E-03 + progress = 0.062286 +RE_412 = 2.1090191956E-03 + progress = 0.020142 +RE_413 = 2.0455073973E-03 + progress = 0.030114 +RE_414 = 1.9819543355E-03 + progress = 0.031070 +RE_415 = 1.9390716658E-03 + progress = 0.021637 +RE_416 = 1.9022392759E-03 + progress = 0.018995 +RE_417 = 1.8820765926E-03 + progress = 0.010599 +RE_418 = 1.8813039358E-03 + progress = 0.000411 +RE_419 = 1.8741593017E-03 + progress = 0.003798 +RE_420 = 1.8651630679E-03 + progress = 0.004800 +RE_421 = 1.8648390273E-03 + progress = 0.000174 +RE_422 = 1.8664164835E-03 - progress =-0.000846 +RE_423 = 1.8650276637E-03 -+ progress = 0.000744 +RE_424 = 1.8588093947E-03 + progress = 0.003334 +RE_425 = 1.8555782566E-03 + progress = 0.001738 +RE_426 = 1.8328117572E-03 + progress = 0.012269 +RE_427 = 1.8254741280E-03 + progress = 0.004003 +RE_428 = 1.8257437011E-03 - progress =-0.000148 +RE_429 = 1.8125081460E-03 + progress = 0.007249 +RE_430 = 1.8055836919E-03 + progress = 0.003820 +RE_431 = 1.7259118941E-03 + progress = 0.044125 +RE_432 = 1.7150291382E-03 + progress = 0.006306 +RE_433 = 1.7091295055E-03 + progress = 0.003440 +RE_434 = 1.6897888820E-03 + progress = 0.011316 +RE_435 = 1.6741200537E-03 + progress = 0.009273 +RE_436 = 1.6631217601E-03 + progress = 0.006570 +RE_437 = 1.6396960474E-03 + progress = 0.014085 +RE_438 = 1.6111642918E-03 + progress = 0.017401 +RE_439 = 1.6079131497E-03 + progress = 0.002018 +RE_440 = 1.5745344117E-03 + progress = 0.020759 +RE_441 = 1.5746808642E-03 - progress =-0.000093 +RE_442 = 1.5723369866E-03 + progress = 0.001488 +RE_443 = 1.5570318177E-03 + progress = 0.009734 +RE_444 = 1.5446165407E-03 + progress = 0.007974 +RE_445 = 1.5386924132E-03 + progress = 0.003835 +RE_446 = 1.5345643774E-03 + progress = 0.002683 +RE_447 = 1.5348664453E-03 - progress =-0.000197 +RE_448 = 1.5133494995E-03 + progress = 0.014019 +RE_449 = 1.4874599238E-03 + progress = 0.017107 +RE_450 = 1.3553602444E-03 + progress = 0.088809 +RE_451 = 1.2983670728E-03 + progress = 0.042050 +RE_452 = 1.2472441763E-03 + progress = 0.039375 +RE_453 = 1.2074067559E-03 + progress = 0.031940 +RE_454 = 1.1980441171E-03 + progress = 0.007754 +RE_455 = 1.0896504508E-03 + progress = 0.090476 +RE_456 = 8.8637445722E-04 + progress = 0.186552 +RE_457 = 8.4541511415E-04 + progress = 0.046210 +RE_458 = 8.2364712753E-04 + progress = 0.025748 +RE_459 = 7.0385954958E-04 + progress = 0.145436 +RE_460 = 5.9334609726E-04 + progress = 0.157011 +RE_461 = 5.6672661644E-04 + progress = 0.044863 +RE_462 = 5.4828203684E-04 + progress = 0.032546 +RE_463 = 5.4982574838E-04 - progress =-0.002816 +RE_464 = 5.4605783403E-04 + progress = 0.006853 +RE_465 = 5.4129274339E-04 + progress = 0.008726 +RE_466 = 5.4204744560E-04 - progress =-0.001394 +RE_467 = 5.3705350140E-04 + progress = 0.009213 +RE_468 = 5.2624809810E-04 + progress = 0.020120 +RE_469 = 5.2640045748E-04 - progress =-0.000290 +RE_470 = 5.2326652218E-04 + progress = 0.005954 +RE_471 = 5.1909920223E-04 + progress = 0.007964 +RE_472 = 5.1461395316E-04 + progress = 0.008640 +RE_473 = 5.1221252407E-04 + progress = 0.004666 +RE_474 = 5.1003530441E-04 + progress = 0.004251 +RE_475 = 5.0264427729E-04 + progress = 0.014491 +RE_476 = 4.9969522927E-04 + progress = 0.005867 +RE_477 = 4.9939439405E-04 + progress = 0.000602 +RE_478 = 4.9978633470E-04 - progress =-0.000785 +RE_479 = 4.9796225468E-04 + progress = 0.003650 +RE_480 = 4.9784363839E-04 + progress = 0.000238 +RE_481 = 4.9793411850E-04 - progress =-0.000182 +RE_482 = 4.9811336909E-04 - progress =-0.000360 +RE_483 = 4.9814250300E-04 - progress =-0.000058 +RE_484 = 4.9246409969E-04 + progress = 0.011399 +RE_485 = 4.8888046236E-04 + progress = 0.007277 +RE_486 = 4.8648744728E-04 + progress = 0.004895 +RE_487 = 4.8111270073E-04 + progress = 0.011048 +RE_488 = 4.7796869216E-04 + progress = 0.006535 +RE_489 = 4.7055691001E-04 + progress = 0.015507 +RE_490 = 4.6821299502E-04 + progress = 0.004981 +RE_491 = 4.6597126977E-04 + progress = 0.004788 +RE_492 = 4.5635891561E-04 + progress = 0.020629 +RE_493 = 4.5055349458E-04 + progress = 0.012721 +RE_494 = 4.5026238878E-04 + progress = 0.000646 +RE_495 = 4.5028858303E-04 - progress =-0.000058 +RE_496 = 4.4495245559E-04 + progress = 0.011850 +RE_497 = 4.3929980433E-04 + progress = 0.012704 +RE_498 = 4.3495546189E-04 + progress = 0.009889 +RE_499 = 4.3259738521E-04 + progress = 0.005421 +RE_500 = 4.2842884739E-04 + progress = 0.009636 +RE_501 = 4.1024660586E-04 + progress = 0.042439 +RE_502 = 4.0662772876E-04 + progress = 0.008821 +RE_503 = 4.0344469121E-04 + progress = 0.007828 +RE_504 = 3.9158565949E-04 + progress = 0.029394 +RE_505 = 3.8214134075E-04 + progress = 0.024118 +RE_506 = 3.8123875120E-04 + progress = 0.002362 +RE_507 = 3.6292146084E-04 + progress = 0.048047 +RE_508 = 3.5888113900E-04 + progress = 0.011133 +RE_509 = 3.5647332323E-04 + progress = 0.006709 +RE_510 = 3.0692273527E-04 + progress = 0.139002 +RE_511 = 3.0092599589E-04 + progress = 0.019538 +RE_512 = 2.9213974879E-04 + progress = 0.029197 +RE_513 = 2.8774229693E-04 + progress = 0.015053 +RE_514 = 2.6915976185E-04 + progress = 0.064580 +RE_515 = 2.5976376743E-04 + progress = 0.034909 +RE_516 = 2.5872410047E-04 + progress = 0.004002 +RE_517 = 2.5889519358E-04 - progress =-0.000661 +RE_518 = 2.5972571878E-04 - progress =-0.003208 +RE_519 = 2.5190763606E-04 + progress = 0.030101 +RE_520 = 2.4866905701E-04 + progress = 0.012856 +RE_521 = 2.4878832151E-04 - progress =-0.000480 +RE_522 = 2.1332135174E-04 + progress = 0.142559 +RE_523 = 1.9039910151E-04 + progress = 0.107454 +RE_524 = 1.7997809179E-04 + progress = 0.054732 +RE_525 = 1.7957034484E-04 + progress = 0.002266 +RE_526 = 1.6502556767E-04 + progress = 0.080998 +RE_527 = 1.6314771034E-04 + progress = 0.011379 +RE_528 = 1.6126916049E-04 + progress = 0.011514 +RE_529 = 1.5728530225E-04 + progress = 0.024703 +RE_530 = 1.5528272047E-04 + progress = 0.012732 +RE_531 = 1.5450550320E-04 + progress = 0.005005 +RE_532 = 1.4708828134E-04 + progress = 0.048006 +RE_533 = 1.4703292882E-04 + progress = 0.000376 +RE_534 = 1.4732946161E-04 - progress =-0.002017 +RE_535 = 1.4827872582E-04 - progress =-0.006443 +RE_536 = 1.4927956908E-04 - progress =-0.006750 +RE_537 = 1.4937534388E-04 - progress =-0.000642 +RE_538 = 1.4971880811E-04 - progress =-0.002299 +RE_539 = 1.4474670254E-04 + progress = 0.033210 +RE_540 = 1.4348026895E-04 + progress = 0.008749 +RE_541 = 1.4448703978E-04 - progress =-0.007017 +RE_542 = 1.4575291310E-04 - progress =-0.008761 +RE_543 = 1.4688161682E-04 - progress =-0.007744 +RE_544 = 1.4680472554E-04 -+ progress = 0.000523 +RE_545 = 1.4300014701E-04 + progress = 0.025916 +RE_546 = 1.3928162419E-04 + progress = 0.026004 +RE_547 = 1.3639689287E-04 + progress = 0.020711 +RE_548 = 1.3249409762E-04 + progress = 0.028614 +RE_549 = 1.3229442619E-04 + progress = 0.001507 +RE_550 = 1.2933215000E-04 + progress = 0.022392 +RE_551 = 1.2943893617E-04 - progress =-0.000826 +RE_552 = 1.2841257435E-04 + progress = 0.007929 +RE_553 = 1.2719451933E-04 + progress = 0.009485 +RE_554 = 1.2139485540E-04 + progress = 0.045597 +RE_555 = 1.1940919823E-04 + progress = 0.016357 +RE_556 = 1.1786550013E-04 + progress = 0.012928 +RE_557 = 1.1548851425E-04 + progress = 0.020167 +RE_558 = 1.1592241846E-04 - progress =-0.003757 +RE_559 = 1.0967993280E-04 + progress = 0.053851 +RE_560 = 1.0817742938E-04 + progress = 0.013699 +RE_561 = 1.0856407225E-04 - progress =-0.003574 +RE_562 = 9.1338040223E-05 + progress = 0.158672 +RE_563 = 8.5157125439E-05 + progress = 0.067671 +RE_564 = 8.1312847189E-05 + progress = 0.045143 +RE_565 = 8.0720580556E-05 + progress = 0.007284 +RE_566 = 8.0424756641E-05 + progress = 0.003665 +RE_567 = 8.0315221153E-05 + progress = 0.001362 +RE_568 = 7.7495372292E-05 + progress = 0.035110 +RE_569 = 7.6147934314E-05 + progress = 0.017387 +RE_570 = 7.2468801113E-05 + progress = 0.048316 +RE_571 = 7.0545935116E-05 + progress = 0.026534 +RE_572 = 6.8852831651E-05 + progress = 0.024000 +RE_573 = 6.4103604799E-05 + progress = 0.068976 +RE_574 = 6.0107042837E-05 + progress = 0.062345 +RE_575 = 5.7034988940E-05 + progress = 0.051110 +RE_576 = 5.3227834983E-05 + progress = 0.066751 +RE_577 = 5.2891853125E-05 + progress = 0.006312 +RE_578 = 5.1036438269E-05 + progress = 0.035079 +RE_579 = 5.0802825483E-05 + progress = 0.004577 +RE_580 = 5.0531201577E-05 + progress = 0.005347 +RE_581 = 5.0585050162E-05 - progress =-0.001066 +RE_582 = 5.0381378543E-05 + progress = 0.004026 +RE_583 = 5.0414119400E-05 - progress =-0.000650 +RE_584 = 5.0830165226E-05 - progress =-0.008253 +RE_585 = 5.0922678500E-05 - progress =-0.001820 +RE_586 = 5.0862617613E-05 -+ progress = 0.001179 +RE_587 = 5.0769700544E-05 -+ progress = 0.001827 +RE_588 = 5.0724352613E-05 -+ progress = 0.000893 +RE_589 = 5.0710861934E-05 -+ progress = 0.000266 +RE_590 = 5.0737382050E-05 - progress =-0.000523 +RE_591 = 5.0835174582E-05 - progress =-0.001927 +RE_592 = 5.0816041955E-05 -+ progress = 0.000376 +RE_593 = 5.0604263715E-05 -+ progress = 0.004168 +RE_594 = 5.0584907005E-05 -+ progress = 0.000383 +RE_595 = 5.0186939553E-05 + progress = 0.007867 +RE_596 = 4.9608725681E-05 + progress = 0.011521 +RE_597 = 4.9636897691E-05 - progress =-0.000568 +RE_598 = 4.9688534522E-05 - progress =-0.001040 +RE_599 = 4.8807143218E-05 + progress = 0.017738 +RE_600 = 4.8764010611E-05 + progress = 0.000884 +RE_601 = 4.8670305743E-05 + progress = 0.001922 +RE_602 = 4.7368854063E-05 + progress = 0.026740 +RE_603 = 4.6595277425E-05 + progress = 0.016331 +RE_604 = 4.6407755671E-05 + progress = 0.004024 +RE_605 = 4.6400408578E-05 + progress = 0.000158 +RE_606 = 4.6449726728E-05 - progress =-0.001063 +RE_607 = 4.6318911983E-05 + progress = 0.002816 +RE_608 = 4.5966860443E-05 + progress = 0.007601 +RE_609 = 4.5097715263E-05 + progress = 0.018908 +RE_610 = 4.3624474166E-05 + progress = 0.032668 +RE_611 = 4.3597166846E-05 + progress = 0.000626 +RE_612 = 4.3137588307E-05 + progress = 0.010541 +RE_613 = 4.2885016225E-05 + progress = 0.005855 +RE_614 = 4.2860854107E-05 + progress = 0.000563 +RE_615 = 4.2423248202E-05 + progress = 0.010210 +RE_616 = 4.1928410605E-05 + progress = 0.011664 +RE_617 = 4.1621435996E-05 + progress = 0.007321 +RE_618 = 4.1635579932E-05 - progress =-0.000340 +RE_619 = 4.1519039876E-05 + progress = 0.002799 +RE_620 = 4.1457739803E-05 + progress = 0.001476 +RE_621 = 4.1505581848E-05 - progress =-0.001154 +RE_622 = 4.1206140471E-05 + progress = 0.007214 +RE_623 = 4.1094335894E-05 + progress = 0.002713 +RE_624 = 4.0861351916E-05 + progress = 0.005669 +RE_625 = 3.9456384764E-05 + progress = 0.034384 +RE_626 = 3.9212724941E-05 + progress = 0.006175 +RE_627 = 3.9080741651E-05 + progress = 0.003366 +RE_628 = 3.6712170052E-05 + progress = 0.060607 +RE_629 = 3.4629843855E-05 + progress = 0.056720 +RE_630 = 3.3764120509E-05 + progress = 0.024999 +RE_631 = 3.2326300054E-05 + progress = 0.042584 +RE_632 = 3.1728256473E-05 + progress = 0.018500 +RE_633 = 2.9108650236E-05 + progress = 0.082564 +RE_634 = 2.8725358110E-05 + progress = 0.013168 +RE_635 = 2.6868337264E-05 + progress = 0.064647 +RE_636 = 2.6895663992E-05 - progress =-0.001017 +RE_637 = 2.3479232924E-05 + progress = 0.127025 +RE_638 = 1.9989315802E-05 + progress = 0.148638 +RE_639 = 1.9261374030E-05 + progress = 0.036417 +RE_640 = 1.9022269374E-05 + progress = 0.012414 +RE_641 = 1.9038620191E-05 - progress =-0.000860 +RE_642 = 1.8995520120E-05 + progress = 0.002264 +RE_643 = 1.9148675171E-05 - progress =-0.008063 +RE_644 = 1.8902304700E-05 + progress = 0.012866 +RE_645 = 1.8689827318E-05 + progress = 0.011241 +RE_646 = 1.8719753679E-05 - progress =-0.001601 +RE_647 = 1.8757475372E-05 - progress =-0.002015 +RE_648 = 1.8847016637E-05 - progress =-0.004774 +RE_649 = 1.8573115948E-05 + progress = 0.014533 +RE_650 = 1.7061785416E-05 + progress = 0.081372 +RE_651 = 1.6337975143E-05 + progress = 0.042423 +RE_652 = 1.5506400088E-05 + progress = 0.050898 +RE_653 = 1.1661472616E-05 + progress = 0.247957 +RE_654 = 1.1712038116E-05 - progress =-0.004336 +RE_655 = 9.6533360080E-06 + progress = 0.175777 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 655 +Total number of matrix-vector products: 655 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5617 +--Everything below is processor times-- +Total time: 0.5559 + Initialization time: 0.1068 + init interaction: 0.0000 + init Dmatrix: 0.0026 + FFT setup: 0.1035 + make particle: 0.0001 + Internal fields: 0.4483 + one solution: 0.4483 + matvec products: 0.4246 + incident beam: 0.0004 + init solver: 0.0008 + one iteration: 0.0006 + matvec products: 0.0006 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.12/CrossSec-Y new file mode 100644 index 00000000..42299d81 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.20396733e-24 +Qext = 6.577315371e-29 +Cabs = 8.099999498e-25 +Qabs = 4.425057879e-29 +Cenh = 1.2039673303E-24 +Crad = 3.9396738051E-25 + +EELS and Cathodoluminescence + +Peels = 2.7787208121E-03 +Pcl = 9.0926500410E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.12/log new file mode 100644 index 00000000..0ede51c0 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.12/log @@ -0,0 +1,667 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.12 -grid 10 -lambda 397.38525135772835 -m 0.05 2.07 ' +lambda: 397.3852514 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 0.05+2.07i +Dipoles/lambda: 26.4924 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.206913668 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:1856.127499+95.26549211i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8960349097E-01 + progress = 0.210397 +RE_002 = 7.1525319025E-01 + progress = 0.094162 +RE_003 = 7.0015189143E-01 + progress = 0.021113 +RE_004 = 7.0477361983E-01 - progress =-0.006601 +RE_005 = 7.2340218059E-01 - progress =-0.026432 +RE_006 = 7.1405986068E-01 -+ progress = 0.012914 +RE_007 = 6.9747391076E-01 + progress = 0.023228 +RE_008 = 6.2937963041E-01 + progress = 0.097630 +RE_009 = 6.0090652434E-01 + progress = 0.045240 +RE_010 = 5.2263967530E-01 + progress = 0.130248 +RE_011 = 5.1510238052E-01 + progress = 0.014422 +RE_012 = 4.7859853322E-01 + progress = 0.070867 +RE_013 = 4.6987045928E-01 + progress = 0.018237 +RE_014 = 4.5936044361E-01 + progress = 0.022368 +RE_015 = 4.5798168758E-01 + progress = 0.003001 +RE_016 = 4.6362388469E-01 - progress =-0.012320 +RE_017 = 4.5650370532E-01 + progress = 0.015358 +RE_018 = 4.5486653933E-01 + progress = 0.003586 +RE_019 = 4.5907578005E-01 - progress =-0.009254 +RE_020 = 4.5581322910E-01 -+ progress = 0.007107 +RE_021 = 4.4392656946E-01 + progress = 0.026078 +RE_022 = 4.3850497663E-01 + progress = 0.012213 +RE_023 = 4.3881776066E-01 - progress =-0.000713 +RE_024 = 4.0856405869E-01 + progress = 0.068944 +RE_025 = 3.8510135174E-01 + progress = 0.057427 +RE_026 = 3.6549751926E-01 + progress = 0.050906 +RE_027 = 3.4753821862E-01 + progress = 0.049137 +RE_028 = 3.4561800613E-01 + progress = 0.005525 +RE_029 = 3.4713784173E-01 - progress =-0.004397 +RE_030 = 3.4431588715E-01 + progress = 0.008129 +RE_031 = 3.4050163861E-01 + progress = 0.011078 +RE_032 = 3.3519232975E-01 + progress = 0.015593 +RE_033 = 3.3334463260E-01 + progress = 0.005512 +RE_034 = 3.3254966259E-01 + progress = 0.002385 +RE_035 = 3.3038469202E-01 + progress = 0.006510 +RE_036 = 3.2819894383E-01 + progress = 0.006616 +RE_037 = 3.2331989804E-01 + progress = 0.014866 +RE_038 = 3.2346763203E-01 - progress =-0.000457 +RE_039 = 3.2072336671E-01 + progress = 0.008484 +RE_040 = 3.1936355090E-01 + progress = 0.004240 +RE_041 = 3.1813762546E-01 + progress = 0.003839 +RE_042 = 3.1909141653E-01 - progress =-0.002998 +RE_043 = 3.1941424447E-01 - progress =-0.001012 +RE_044 = 3.1832850153E-01 -+ progress = 0.003399 +RE_045 = 3.1661571898E-01 + progress = 0.005381 +RE_046 = 3.1718496739E-01 - progress =-0.001798 +RE_047 = 3.0417298548E-01 + progress = 0.041023 +RE_048 = 2.9380025674E-01 + progress = 0.034101 +RE_049 = 2.7628350827E-01 + progress = 0.059621 +RE_050 = 2.6538512764E-01 + progress = 0.039446 +RE_051 = 2.6078641668E-01 + progress = 0.017328 +RE_052 = 2.6133439758E-01 - progress =-0.002101 +RE_053 = 2.5786458920E-01 + progress = 0.013277 +RE_054 = 2.5864661320E-01 - progress =-0.003033 +RE_055 = 2.5667289660E-01 + progress = 0.007631 +RE_056 = 2.5105876077E-01 + progress = 0.021873 +RE_057 = 2.4753646401E-01 + progress = 0.014030 +RE_058 = 2.3681856026E-01 + progress = 0.043298 +RE_059 = 2.3296917490E-01 + progress = 0.016255 +RE_060 = 2.3377333479E-01 - progress =-0.003452 +RE_061 = 2.2563641283E-01 + progress = 0.034807 +RE_062 = 2.2261512602E-01 + progress = 0.013390 +RE_063 = 2.1402753662E-01 + progress = 0.038576 +RE_064 = 2.1200677191E-01 + progress = 0.009442 +RE_065 = 1.9222355542E-01 + progress = 0.093314 +RE_066 = 1.7960541377E-01 + progress = 0.065643 +RE_067 = 1.7304784041E-01 + progress = 0.036511 +RE_068 = 1.6922524039E-01 + progress = 0.022090 +RE_069 = 1.6547458313E-01 + progress = 0.022164 +RE_070 = 1.6292393517E-01 + progress = 0.015414 +RE_071 = 1.6249342003E-01 + progress = 0.002642 +RE_072 = 1.6249418757E-01 - progress =-0.000005 +RE_073 = 1.6171363241E-01 + progress = 0.004804 +RE_074 = 1.6175752634E-01 - progress =-0.000271 +RE_075 = 1.6167696280E-01 + progress = 0.000498 +RE_076 = 1.6080472370E-01 + progress = 0.005395 +RE_077 = 1.5918150470E-01 + progress = 0.010094 +RE_078 = 1.5809047315E-01 + progress = 0.006854 +RE_079 = 1.5505489266E-01 + progress = 0.019202 +RE_080 = 1.4994238143E-01 + progress = 0.032972 +RE_081 = 1.4086941270E-01 + progress = 0.060510 +RE_082 = 1.3859433327E-01 + progress = 0.016150 +RE_083 = 1.3213939637E-01 + progress = 0.046574 +RE_084 = 1.3181528309E-01 + progress = 0.002453 +RE_085 = 1.3056854815E-01 + progress = 0.009458 +RE_086 = 1.2931227779E-01 + progress = 0.009622 +RE_087 = 1.2655716595E-01 + progress = 0.021306 +RE_088 = 1.2527857958E-01 + progress = 0.010103 +RE_089 = 1.2284778841E-01 + progress = 0.019403 +RE_090 = 1.2216146418E-01 + progress = 0.005587 +RE_091 = 1.2152941615E-01 + progress = 0.005174 +RE_092 = 1.2095851900E-01 + progress = 0.004698 +RE_093 = 1.2011986166E-01 + progress = 0.006933 +RE_094 = 1.1996878201E-01 + progress = 0.001258 +RE_095 = 1.1915919501E-01 + progress = 0.006748 +RE_096 = 1.1896901366E-01 + progress = 0.001596 +RE_097 = 1.1868941424E-01 + progress = 0.002350 +RE_098 = 1.1704547861E-01 + progress = 0.013851 +RE_099 = 1.1662650421E-01 + progress = 0.003580 +RE_100 = 1.1664569773E-01 - progress =-0.000165 +RE_101 = 1.1605617612E-01 + progress = 0.005054 +RE_102 = 1.1603796456E-01 + progress = 0.000157 +RE_103 = 1.1563029776E-01 + progress = 0.003513 +RE_104 = 1.1484596338E-01 + progress = 0.006783 +RE_105 = 1.1377679120E-01 + progress = 0.009310 +RE_106 = 1.1311961039E-01 + progress = 0.005776 +RE_107 = 1.0930331660E-01 + progress = 0.033737 +RE_108 = 1.0719198398E-01 + progress = 0.019316 +RE_109 = 1.0616909490E-01 + progress = 0.009543 +RE_110 = 1.0153626178E-01 + progress = 0.043636 +RE_111 = 9.8666642680E-02 + progress = 0.028262 +RE_112 = 9.7645931420E-02 + progress = 0.010345 +RE_113 = 9.5589390692E-02 + progress = 0.021061 +RE_114 = 9.5172895675E-02 + progress = 0.004357 +RE_115 = 9.2297518184E-02 + progress = 0.030212 +RE_116 = 9.1685145141E-02 + progress = 0.006635 +RE_117 = 9.0556593499E-02 + progress = 0.012309 +RE_118 = 8.7663303500E-02 + progress = 0.031950 +RE_119 = 8.6892829295E-02 + progress = 0.008789 +RE_120 = 8.6659797286E-02 + progress = 0.002682 +RE_121 = 8.5818917588E-02 + progress = 0.009703 +RE_122 = 8.4780642944E-02 + progress = 0.012098 +RE_123 = 8.4560914177E-02 + progress = 0.002592 +RE_124 = 8.3420974014E-02 + progress = 0.013481 +RE_125 = 8.3377870955E-02 + progress = 0.000517 +RE_126 = 8.3357921282E-02 + progress = 0.000239 +RE_127 = 8.3326412475E-02 + progress = 0.000378 +RE_128 = 8.3366712535E-02 - progress =-0.000484 +RE_129 = 8.2708693495E-02 + progress = 0.007893 +RE_130 = 8.2740980514E-02 - progress =-0.000390 +RE_131 = 8.1293266754E-02 + progress = 0.017497 +RE_132 = 8.0922057245E-02 + progress = 0.004566 +RE_133 = 8.0098348989E-02 + progress = 0.010179 +RE_134 = 8.0072247188E-02 + progress = 0.000326 +RE_135 = 7.9615690871E-02 + progress = 0.005702 +RE_136 = 7.9172200892E-02 + progress = 0.005570 +RE_137 = 7.9099973722E-02 + progress = 0.000912 +RE_138 = 7.8839333502E-02 + progress = 0.003295 +RE_139 = 7.8133332457E-02 + progress = 0.008955 +RE_140 = 7.6460183499E-02 + progress = 0.021414 +RE_141 = 7.5598469107E-02 + progress = 0.011270 +RE_142 = 7.5179778635E-02 + progress = 0.005538 +RE_143 = 7.4614315947E-02 + progress = 0.007521 +RE_144 = 7.3886853812E-02 + progress = 0.009750 +RE_145 = 7.3563231908E-02 + progress = 0.004380 +RE_146 = 7.3557310201E-02 + progress = 0.000080 +RE_147 = 7.3334153907E-02 + progress = 0.003034 +RE_148 = 7.3205227338E-02 + progress = 0.001758 +RE_149 = 7.2777421533E-02 + progress = 0.005844 +RE_150 = 7.2057472812E-02 + progress = 0.009892 +RE_151 = 7.0977800576E-02 + progress = 0.014983 +RE_152 = 6.9961414744E-02 + progress = 0.014320 +RE_153 = 6.9784925145E-02 + progress = 0.002523 +RE_154 = 6.9661424903E-02 + progress = 0.001770 +RE_155 = 6.9526987091E-02 + progress = 0.001930 +RE_156 = 6.9475029132E-02 + progress = 0.000747 +RE_157 = 6.7411898762E-02 + progress = 0.029696 +RE_158 = 6.5897071387E-02 + progress = 0.022471 +RE_159 = 6.5024990838E-02 + progress = 0.013234 +RE_160 = 6.4564433448E-02 + progress = 0.007083 +RE_161 = 6.2731175949E-02 + progress = 0.028394 +RE_162 = 6.1479522424E-02 + progress = 0.019953 +RE_163 = 6.0106879324E-02 + progress = 0.022327 +RE_164 = 5.9506231405E-02 + progress = 0.009993 +RE_165 = 5.7609174341E-02 + progress = 0.031880 +RE_166 = 5.1512378976E-02 + progress = 0.105830 +RE_167 = 4.9951825931E-02 + progress = 0.030295 +RE_168 = 4.9439680870E-02 + progress = 0.010253 +RE_169 = 4.9320382096E-02 + progress = 0.002413 +RE_170 = 4.9284772754E-02 + progress = 0.000722 +RE_171 = 4.8992902684E-02 + progress = 0.005922 +RE_172 = 4.8545822192E-02 + progress = 0.009125 +RE_173 = 4.8127414431E-02 + progress = 0.008619 +RE_174 = 4.8198788248E-02 - progress =-0.001483 +RE_175 = 4.8304550704E-02 - progress =-0.002194 +RE_176 = 4.8657983371E-02 - progress =-0.007317 +RE_177 = 4.7380775575E-02 + progress = 0.026249 +RE_178 = 4.5436721359E-02 + progress = 0.041030 +RE_179 = 4.4598413587E-02 + progress = 0.018450 +RE_180 = 4.3737369704E-02 + progress = 0.019307 +RE_181 = 4.3513291958E-02 + progress = 0.005123 +RE_182 = 4.3603230300E-02 - progress =-0.002067 +RE_183 = 4.2995838448E-02 + progress = 0.013930 +RE_184 = 4.2485611845E-02 + progress = 0.011867 +RE_185 = 4.2218303660E-02 + progress = 0.006292 +RE_186 = 4.1841761482E-02 + progress = 0.008919 +RE_187 = 4.2123352609E-02 - progress =-0.006730 +RE_188 = 4.2405813657E-02 - progress =-0.006706 +RE_189 = 4.2734950419E-02 - progress =-0.007762 +RE_190 = 4.2771419708E-02 - progress =-0.000853 +RE_191 = 4.1234108519E-02 + progress = 0.035942 +RE_192 = 4.0719208565E-02 + progress = 0.012487 +RE_193 = 3.7255051953E-02 + progress = 0.085074 +RE_194 = 3.3920251214E-02 + progress = 0.089513 +RE_195 = 3.3999936080E-02 - progress =-0.002349 +RE_196 = 3.0805645610E-02 + progress = 0.093950 +RE_197 = 2.9784156980E-02 + progress = 0.033159 +RE_198 = 2.8778153430E-02 + progress = 0.033776 +RE_199 = 2.8240176576E-02 + progress = 0.018694 +RE_200 = 2.7684404450E-02 + progress = 0.019680 +RE_201 = 2.4991307900E-02 + progress = 0.097278 +RE_202 = 2.4699384780E-02 + progress = 0.011681 +RE_203 = 2.4109954482E-02 + progress = 0.023864 +RE_204 = 2.3157543642E-02 + progress = 0.039503 +RE_205 = 2.0299092058E-02 + progress = 0.123435 +RE_206 = 1.9862207777E-02 + progress = 0.021522 +RE_207 = 1.9002272135E-02 + progress = 0.043295 +RE_208 = 1.8503549092E-02 + progress = 0.026245 +RE_209 = 1.7370229827E-02 + progress = 0.061249 +RE_210 = 1.7335108161E-02 + progress = 0.002022 +RE_211 = 1.6538249780E-02 + progress = 0.045968 +RE_212 = 1.6267039321E-02 + progress = 0.016399 +RE_213 = 1.6206684418E-02 + progress = 0.003710 +RE_214 = 1.6233028052E-02 - progress =-0.001625 +RE_215 = 1.6262247524E-02 - progress =-0.001800 +RE_216 = 1.6189211045E-02 + progress = 0.004491 +RE_217 = 1.6123107242E-02 + progress = 0.004083 +RE_218 = 1.5981312010E-02 + progress = 0.008795 +RE_219 = 1.5949980568E-02 + progress = 0.001961 +RE_220 = 1.5894446816E-02 + progress = 0.003482 +RE_221 = 1.5738598874E-02 + progress = 0.009805 +RE_222 = 1.5654012150E-02 + progress = 0.005374 +RE_223 = 1.5497092852E-02 + progress = 0.010024 +RE_224 = 1.5412449858E-02 + progress = 0.005462 +RE_225 = 1.5216717646E-02 + progress = 0.012700 +RE_226 = 1.5144781660E-02 + progress = 0.004727 +RE_227 = 1.5220157038E-02 - progress =-0.004977 +RE_228 = 1.5108312794E-02 + progress = 0.007348 +RE_229 = 1.4487129277E-02 + progress = 0.041115 +RE_230 = 1.3906277692E-02 + progress = 0.040094 +RE_231 = 1.3714769413E-02 + progress = 0.013771 +RE_232 = 1.3690263475E-02 + progress = 0.001787 +RE_233 = 1.3705372426E-02 - progress =-0.001104 +RE_234 = 1.3822328854E-02 - progress =-0.008534 +RE_235 = 1.3830572073E-02 - progress =-0.000596 +RE_236 = 1.3819892180E-02 -+ progress = 0.000772 +RE_237 = 1.3827852783E-02 - progress =-0.000576 +RE_238 = 1.3976715970E-02 - progress =-0.010765 +RE_239 = 1.4210687029E-02 - progress =-0.016740 +RE_240 = 1.4322612304E-02 - progress =-0.007876 +RE_241 = 1.4316860770E-02 -+ progress = 0.000402 +RE_242 = 1.4400751938E-02 - progress =-0.005860 +RE_243 = 1.4404835647E-02 - progress =-0.000284 +RE_244 = 1.4321697230E-02 -+ progress = 0.005772 +RE_245 = 1.4333582526E-02 - progress =-0.000830 +RE_246 = 1.4223636358E-02 -+ progress = 0.007671 +RE_247 = 1.4056878566E-02 -+ progress = 0.011724 +RE_248 = 1.3908501301E-02 -+ progress = 0.010555 +RE_249 = 1.3756316417E-02 -+ progress = 0.010942 +RE_250 = 1.3688192207E-02 + progress = 0.004952 +RE_251 = 1.3655561541E-02 + progress = 0.002384 +RE_252 = 1.3629704953E-02 + progress = 0.001893 +RE_253 = 1.3658177179E-02 - progress =-0.002089 +RE_254 = 1.3716446116E-02 - progress =-0.004266 +RE_255 = 1.3727529438E-02 - progress =-0.000808 +RE_256 = 1.3779213450E-02 - progress =-0.003765 +RE_257 = 1.3830461468E-02 - progress =-0.003719 +RE_258 = 1.3648050138E-02 -+ progress = 0.013189 +RE_259 = 1.3600259290E-02 + progress = 0.003502 +RE_260 = 1.3613432812E-02 - progress =-0.000969 +RE_261 = 1.3331349545E-02 + progress = 0.020721 +RE_262 = 1.3306847345E-02 + progress = 0.001838 +RE_263 = 1.3179599876E-02 + progress = 0.009563 +RE_264 = 1.3141707068E-02 + progress = 0.002875 +RE_265 = 1.3021273258E-02 + progress = 0.009164 +RE_266 = 1.3005822813E-02 + progress = 0.001187 +RE_267 = 1.2949783329E-02 + progress = 0.004309 +RE_268 = 1.2836509486E-02 + progress = 0.008747 +RE_269 = 1.2834425214E-02 + progress = 0.000162 +RE_270 = 1.2588041626E-02 + progress = 0.019197 +RE_271 = 1.2496512565E-02 + progress = 0.007271 +RE_272 = 1.2398441744E-02 + progress = 0.007848 +RE_273 = 1.2430508538E-02 - progress =-0.002586 +RE_274 = 1.2321384454E-02 + progress = 0.008779 +RE_275 = 1.2242763618E-02 + progress = 0.006381 +RE_276 = 1.2110748288E-02 + progress = 0.010783 +RE_277 = 1.2046348702E-02 + progress = 0.005318 +RE_278 = 1.2017009812E-02 + progress = 0.002436 +RE_279 = 1.1961746188E-02 + progress = 0.004599 +RE_280 = 1.1937816327E-02 + progress = 0.002001 +RE_281 = 1.1897491628E-02 + progress = 0.003378 +RE_282 = 1.1906342818E-02 - progress =-0.000744 +RE_283 = 1.1895402484E-02 + progress = 0.000919 +RE_284 = 1.1910878159E-02 - progress =-0.001301 +RE_285 = 1.1858861332E-02 + progress = 0.004367 +RE_286 = 1.1824375251E-02 + progress = 0.002908 +RE_287 = 1.1786185909E-02 + progress = 0.003230 +RE_288 = 1.1605351409E-02 + progress = 0.015343 +RE_289 = 1.1594531354E-02 + progress = 0.000932 +RE_290 = 1.1516793868E-02 + progress = 0.006705 +RE_291 = 1.1500991069E-02 + progress = 0.001372 +RE_292 = 1.1499279027E-02 + progress = 0.000149 +RE_293 = 1.1475774581E-02 + progress = 0.002044 +RE_294 = 1.1467930312E-02 + progress = 0.000684 +RE_295 = 1.1482338289E-02 - progress =-0.001256 +RE_296 = 1.1503174662E-02 - progress =-0.001815 +RE_297 = 1.1484793795E-02 -+ progress = 0.001598 +RE_298 = 1.1425816235E-02 + progress = 0.005135 +RE_299 = 1.1371117008E-02 + progress = 0.004787 +RE_300 = 1.1306932087E-02 + progress = 0.005645 +RE_301 = 1.1241054761E-02 + progress = 0.005826 +RE_302 = 1.1226545107E-02 + progress = 0.001291 +RE_303 = 1.1148019726E-02 + progress = 0.006995 +RE_304 = 1.1090841527E-02 + progress = 0.005129 +RE_305 = 1.0866594139E-02 + progress = 0.020219 +RE_306 = 1.0746548739E-02 + progress = 0.011047 +RE_307 = 1.0432891676E-02 + progress = 0.029187 +RE_308 = 1.0105356993E-02 + progress = 0.031394 +RE_309 = 1.0204230224E-02 - progress =-0.009784 +RE_310 = 1.0131583315E-02 -+ progress = 0.007119 +RE_311 = 1.0080498815E-02 + progress = 0.005042 +RE_312 = 9.4820123694E-03 + progress = 0.059371 +RE_313 = 8.9362179236E-03 + progress = 0.057561 +RE_314 = 8.8741259499E-03 + progress = 0.006948 +RE_315 = 8.6947181139E-03 + progress = 0.020217 +RE_316 = 8.6996640688E-03 - progress =-0.000569 +RE_317 = 8.3006097903E-03 + progress = 0.045870 +RE_318 = 7.9967359127E-03 + progress = 0.036609 +RE_319 = 7.7676607161E-03 + progress = 0.028646 +RE_320 = 7.6885811545E-03 + progress = 0.010181 +RE_321 = 7.6414105351E-03 + progress = 0.006135 +RE_322 = 7.6620748870E-03 - progress =-0.002704 +RE_323 = 7.6690338841E-03 - progress =-0.000908 +RE_324 = 7.6861011978E-03 - progress =-0.002225 +RE_325 = 7.7098468599E-03 - progress =-0.003089 +RE_326 = 7.6258834936E-03 + progress = 0.010890 +RE_327 = 7.5725177500E-03 + progress = 0.006998 +RE_328 = 7.4676786250E-03 + progress = 0.013845 +RE_329 = 7.4742806551E-03 - progress =-0.000884 +RE_330 = 7.3929751602E-03 + progress = 0.010878 +RE_331 = 7.1802538766E-03 + progress = 0.028773 +RE_332 = 7.0703704217E-03 + progress = 0.015304 +RE_333 = 7.0071928848E-03 + progress = 0.008936 +RE_334 = 6.5227502942E-03 + progress = 0.069135 +RE_335 = 6.2618366055E-03 + progress = 0.040001 +RE_336 = 6.2032495984E-03 + progress = 0.009356 +RE_337 = 5.8073447264E-03 + progress = 0.063822 +RE_338 = 5.7533900897E-03 + progress = 0.009291 +RE_339 = 5.1282445647E-03 + progress = 0.108657 +RE_340 = 4.9446920708E-03 + progress = 0.035792 +RE_341 = 3.8459143275E-03 + progress = 0.222214 +RE_342 = 3.7772046052E-03 + progress = 0.017866 +RE_343 = 3.5630835426E-03 + progress = 0.056688 +RE_344 = 3.6032356507E-03 - progress =-0.011269 +RE_345 = 3.6209205077E-03 - progress =-0.004908 +RE_346 = 3.6918661907E-03 - progress =-0.019593 +RE_347 = 3.7356296195E-03 - progress =-0.011854 +RE_348 = 3.7617230555E-03 - progress =-0.006985 +RE_349 = 3.7974570286E-03 - progress =-0.009499 +RE_350 = 3.8094605451E-03 - progress =-0.003161 +RE_351 = 3.8240228754E-03 - progress =-0.003823 +RE_352 = 3.8482328480E-03 - progress =-0.006331 +RE_353 = 3.8899131613E-03 - progress =-0.010831 +RE_354 = 3.9279189769E-03 - progress =-0.009770 +RE_355 = 3.9616215906E-03 - progress =-0.008580 +RE_356 = 3.9656828246E-03 - progress =-0.001025 +RE_357 = 3.8831013970E-03 -+ progress = 0.020824 +RE_358 = 3.8068751617E-03 -+ progress = 0.019630 +RE_359 = 3.6196003510E-03 -+ progress = 0.049194 +RE_360 = 3.5821920021E-03 -+ progress = 0.010335 +RE_361 = 3.4883174694E-03 + progress = 0.026206 +RE_362 = 3.2289196530E-03 + progress = 0.074362 +RE_363 = 3.2353336986E-03 - progress =-0.001986 +RE_364 = 2.9748478269E-03 + progress = 0.080513 +RE_365 = 2.8837975620E-03 + progress = 0.030607 +RE_366 = 2.8163665430E-03 + progress = 0.023383 +RE_367 = 2.7285371286E-03 + progress = 0.031185 +RE_368 = 2.5974824306E-03 + progress = 0.048031 +RE_369 = 2.4954391064E-03 + progress = 0.039285 +RE_370 = 2.2638960995E-03 + progress = 0.092786 +RE_371 = 2.1586966109E-03 + progress = 0.046468 +RE_372 = 1.8473869867E-03 + progress = 0.144212 +RE_373 = 1.5980926567E-03 + progress = 0.134944 +RE_374 = 1.4824315116E-03 + progress = 0.072374 +RE_375 = 1.3914595237E-03 + progress = 0.061367 +RE_376 = 1.3596339860E-03 + progress = 0.022872 +RE_377 = 1.2868633618E-03 + progress = 0.053522 +RE_378 = 1.2210746876E-03 + progress = 0.051123 +RE_379 = 1.1815592035E-03 + progress = 0.032361 +RE_380 = 1.1043735809E-03 + progress = 0.065325 +RE_381 = 1.0664308741E-03 + progress = 0.034357 +RE_382 = 1.0764634083E-03 - progress =-0.009408 +RE_383 = 1.0815974479E-03 - progress =-0.004769 +RE_384 = 1.0853130192E-03 - progress =-0.003435 +RE_385 = 1.0914982081E-03 - progress =-0.005699 +RE_386 = 1.0784171681E-03 -+ progress = 0.011984 +RE_387 = 1.0829397629E-03 - progress =-0.004194 +RE_388 = 1.0942466492E-03 - progress =-0.010441 +RE_389 = 1.1063986993E-03 - progress =-0.011105 +RE_390 = 1.1196741706E-03 - progress =-0.011999 +RE_391 = 1.1296191720E-03 - progress =-0.008882 +RE_392 = 1.1335109046E-03 - progress =-0.003445 +RE_393 = 1.1188200978E-03 -+ progress = 0.012960 +RE_394 = 1.1164977861E-03 -+ progress = 0.002076 +RE_395 = 1.1167571578E-03 - progress =-0.000232 +RE_396 = 1.1163473443E-03 -+ progress = 0.000367 +RE_397 = 1.1152596988E-03 -+ progress = 0.000974 +RE_398 = 1.1172610432E-03 - progress =-0.001795 +RE_399 = 1.1121202443E-03 -+ progress = 0.004601 +RE_400 = 1.0855210760E-03 -+ progress = 0.023918 +RE_401 = 1.0598690373E-03 + progress = 0.023631 +RE_402 = 1.0410572149E-03 + progress = 0.017749 +RE_403 = 1.0227770121E-03 + progress = 0.017559 +RE_404 = 1.0024847160E-03 + progress = 0.019840 +RE_405 = 9.9823999372E-04 + progress = 0.004234 +RE_406 = 9.9923174705E-04 - progress =-0.000994 +RE_407 = 1.0004509161E-03 - progress =-0.001220 +RE_408 = 1.0082248476E-03 - progress =-0.007770 +RE_409 = 1.0141645752E-03 - progress =-0.005891 +RE_410 = 1.0122670689E-03 -+ progress = 0.001871 +RE_411 = 1.0094319086E-03 -+ progress = 0.002801 +RE_412 = 1.0076905146E-03 -+ progress = 0.001725 +RE_413 = 9.8913165133E-04 + progress = 0.018417 +RE_414 = 9.7856013190E-04 + progress = 0.010688 +RE_415 = 9.5018586605E-04 + progress = 0.028996 +RE_416 = 9.3425269311E-04 + progress = 0.016768 +RE_417 = 9.3061688978E-04 + progress = 0.003892 +RE_418 = 9.2809708770E-04 + progress = 0.002708 +RE_419 = 9.2351581285E-04 + progress = 0.004936 +RE_420 = 9.2081140830E-04 + progress = 0.002928 +RE_421 = 9.2160058563E-04 - progress =-0.000857 +RE_422 = 9.1914055143E-04 + progress = 0.002669 +RE_423 = 9.1189958186E-04 + progress = 0.007878 +RE_424 = 9.1006414789E-04 + progress = 0.002013 +RE_425 = 9.0572199430E-04 + progress = 0.004771 +RE_426 = 8.9146691731E-04 + progress = 0.015739 +RE_427 = 8.8066491728E-04 + progress = 0.012117 +RE_428 = 8.7613179021E-04 + progress = 0.005147 +RE_429 = 8.7153932228E-04 + progress = 0.005242 +RE_430 = 8.5871921530E-04 + progress = 0.014710 +RE_431 = 8.5498113323E-04 + progress = 0.004353 +RE_432 = 8.5542608527E-04 - progress =-0.000520 +RE_433 = 8.5082523039E-04 + progress = 0.005378 +RE_434 = 8.5111854260E-04 - progress =-0.000345 +RE_435 = 8.3133758363E-04 + progress = 0.023241 +RE_436 = 8.1657295657E-04 + progress = 0.017760 +RE_437 = 8.0895654644E-04 + progress = 0.009327 +RE_438 = 7.9977879591E-04 + progress = 0.011345 +RE_439 = 7.9917280729E-04 + progress = 0.000758 +RE_440 = 7.9771198309E-04 + progress = 0.001828 +RE_441 = 7.9827897186E-04 - progress =-0.000711 +RE_442 = 7.9958990450E-04 - progress =-0.001642 +RE_443 = 8.0128726698E-04 - progress =-0.002123 +RE_444 = 8.0486142426E-04 - progress =-0.004461 +RE_445 = 8.0959723018E-04 - progress =-0.005884 +RE_446 = 8.1583517153E-04 - progress =-0.007705 +RE_447 = 8.2053854586E-04 - progress =-0.005765 +RE_448 = 8.2111162200E-04 - progress =-0.000698 +RE_449 = 8.2355983529E-04 - progress =-0.002982 +RE_450 = 8.2087753990E-04 -+ progress = 0.003257 +RE_451 = 8.2054084183E-04 -+ progress = 0.000410 +RE_452 = 8.0919930255E-04 -+ progress = 0.013822 +RE_453 = 7.6860810154E-04 + progress = 0.050162 +RE_454 = 7.4703227533E-04 + progress = 0.028071 +RE_455 = 6.9364907305E-04 + progress = 0.071460 +RE_456 = 6.5350422868E-04 + progress = 0.057875 +RE_457 = 6.3992353012E-04 + progress = 0.020781 +RE_458 = 6.3354680098E-04 + progress = 0.009965 +RE_459 = 5.4414142505E-04 + progress = 0.141119 +RE_460 = 4.9439146350E-04 + progress = 0.091428 +RE_461 = 4.0411595624E-04 + progress = 0.182599 +RE_462 = 3.7667159757E-04 + progress = 0.067912 +RE_463 = 3.6463842782E-04 + progress = 0.031946 +RE_464 = 3.6411221863E-04 + progress = 0.001443 +RE_465 = 3.6357964447E-04 + progress = 0.001463 +RE_466 = 3.6203617331E-04 + progress = 0.004245 +RE_467 = 3.6755696763E-04 - progress =-0.015249 +RE_468 = 3.6692749679E-04 -+ progress = 0.001713 +RE_469 = 3.5579836704E-04 + progress = 0.030331 +RE_470 = 3.5674438971E-04 - progress =-0.002659 +RE_471 = 3.5607581286E-04 -+ progress = 0.001874 +RE_472 = 3.5826142857E-04 - progress =-0.006138 +RE_473 = 3.5986471311E-04 - progress =-0.004475 +RE_474 = 3.6143482269E-04 - progress =-0.004363 +RE_475 = 3.6386744426E-04 - progress =-0.006730 +RE_476 = 3.6697020497E-04 - progress =-0.008527 +RE_477 = 3.6954521014E-04 - progress =-0.007017 +RE_478 = 3.7319450380E-04 - progress =-0.009875 +RE_479 = 3.7301190885E-04 -+ progress = 0.000489 +RE_480 = 3.6576039938E-04 -+ progress = 0.019440 +RE_481 = 3.6102255934E-04 -+ progress = 0.012953 +RE_482 = 3.5249430060E-04 + progress = 0.023623 +RE_483 = 3.3936952199E-04 + progress = 0.037234 +RE_484 = 3.2238547518E-04 + progress = 0.050046 +RE_485 = 3.1283292772E-04 + progress = 0.029631 +RE_486 = 2.7588784961E-04 + progress = 0.118098 +RE_487 = 2.1495893360E-04 + progress = 0.220847 +RE_488 = 1.9721772945E-04 + progress = 0.082533 +RE_489 = 1.9119755236E-04 + progress = 0.030526 +RE_490 = 1.8841754427E-04 + progress = 0.014540 +RE_491 = 1.8802075941E-04 + progress = 0.002106 +RE_492 = 1.8618772927E-04 + progress = 0.009749 +RE_493 = 1.8671967933E-04 - progress =-0.002857 +RE_494 = 1.8787608683E-04 - progress =-0.006193 +RE_495 = 1.7429845877E-04 + progress = 0.072269 +RE_496 = 1.6079773226E-04 + progress = 0.077458 +RE_497 = 1.5163582595E-04 + progress = 0.056978 +RE_498 = 1.4456966053E-04 + progress = 0.046600 +RE_499 = 1.2698477668E-04 + progress = 0.121636 +RE_500 = 1.1666522258E-04 + progress = 0.081266 +RE_501 = 1.1128594331E-04 + progress = 0.046109 +RE_502 = 1.0653764337E-04 + progress = 0.042668 +RE_503 = 1.0462708819E-04 + progress = 0.017933 +RE_504 = 1.0269099226E-04 + progress = 0.018505 +RE_505 = 1.0197453667E-04 + progress = 0.006977 +RE_506 = 1.0123817342E-04 + progress = 0.007221 +RE_507 = 9.9255530914E-05 + progress = 0.019584 +RE_508 = 9.8343695263E-05 + progress = 0.009187 +RE_509 = 9.3708091497E-05 + progress = 0.047137 +RE_510 = 9.1960791315E-05 + progress = 0.018646 +RE_511 = 8.9415255144E-05 + progress = 0.027681 +RE_512 = 8.8846157498E-05 + progress = 0.006365 +RE_513 = 8.9208608174E-05 - progress =-0.004080 +RE_514 = 8.8838924176E-05 + progress = 0.004144 +RE_515 = 8.9036291645E-05 - progress =-0.002222 +RE_516 = 8.4867597658E-05 + progress = 0.046820 +RE_517 = 8.0723529139E-05 + progress = 0.048830 +RE_518 = 7.8605470880E-05 + progress = 0.026238 +RE_519 = 7.3394445286E-05 + progress = 0.066293 +RE_520 = 7.0255699883E-05 + progress = 0.042765 +RE_521 = 6.6931374893E-05 + progress = 0.047318 +RE_522 = 6.5203561704E-05 + progress = 0.025815 +RE_523 = 6.4895319807E-05 + progress = 0.004727 +RE_524 = 6.4361698996E-05 + progress = 0.008223 +RE_525 = 6.4358939581E-05 + progress = 0.000043 +RE_526 = 6.2525548549E-05 + progress = 0.028487 +RE_527 = 6.1522334047E-05 + progress = 0.016045 +RE_528 = 5.9797829257E-05 + progress = 0.028031 +RE_529 = 5.9260790133E-05 + progress = 0.008981 +RE_530 = 5.6074650540E-05 + progress = 0.053765 +RE_531 = 5.4527920569E-05 + progress = 0.027583 +RE_532 = 5.4432219454E-05 + progress = 0.001755 +RE_533 = 5.4009886919E-05 + progress = 0.007759 +RE_534 = 5.4156724969E-05 - progress =-0.002719 +RE_535 = 5.4498042101E-05 - progress =-0.006302 +RE_536 = 5.4813108386E-05 - progress =-0.005781 +RE_537 = 5.5145669439E-05 - progress =-0.006067 +RE_538 = 5.5216690393E-05 - progress =-0.001288 +RE_539 = 5.5209507567E-05 -+ progress = 0.000130 +RE_540 = 5.5265710565E-05 - progress =-0.001018 +RE_541 = 5.4674260513E-05 -+ progress = 0.010702 +RE_542 = 5.1726251954E-05 + progress = 0.053919 +RE_543 = 5.1006532550E-05 + progress = 0.013914 +RE_544 = 5.0799752903E-05 + progress = 0.004054 +RE_545 = 4.9186748045E-05 + progress = 0.031752 +RE_546 = 4.8431060036E-05 + progress = 0.015364 +RE_547 = 4.2613723072E-05 + progress = 0.120116 +RE_548 = 2.6882947375E-05 + progress = 0.369148 +RE_549 = 2.2320945756E-05 + progress = 0.169699 +RE_550 = 2.0136845808E-05 + progress = 0.097850 +RE_551 = 1.8940554047E-05 + progress = 0.059408 +RE_552 = 1.8374088211E-05 + progress = 0.029908 +RE_553 = 1.7558952314E-05 + progress = 0.044363 +RE_554 = 1.6040795588E-05 + progress = 0.086461 +RE_555 = 1.5427774803E-05 + progress = 0.038216 +RE_556 = 1.5198264699E-05 + progress = 0.014876 +RE_557 = 1.4454368022E-05 + progress = 0.048946 +RE_558 = 1.3466415836E-05 + progress = 0.068350 +RE_559 = 1.3103262221E-05 + progress = 0.026967 +RE_560 = 1.3139564080E-05 - progress =-0.002770 +RE_561 = 1.2798681033E-05 + progress = 0.025943 +RE_562 = 1.2426251636E-05 + progress = 0.029099 +RE_563 = 1.2394029385E-05 + progress = 0.002593 +RE_564 = 1.2193913659E-05 + progress = 0.016146 +RE_565 = 1.2100336932E-05 + progress = 0.007674 +RE_566 = 1.2164652222E-05 - progress =-0.005315 +RE_567 = 1.2271383025E-05 - progress =-0.008774 +RE_568 = 1.2187806216E-05 -+ progress = 0.006811 +RE_569 = 1.2063271828E-05 + progress = 0.010218 +RE_570 = 1.2079708439E-05 - progress =-0.001363 +RE_571 = 1.2160754619E-05 - progress =-0.006709 +RE_572 = 1.2218645198E-05 - progress =-0.004760 +RE_573 = 1.2280354614E-05 - progress =-0.005050 +RE_574 = 1.2245317686E-05 -+ progress = 0.002853 +RE_575 = 1.2194448345E-05 -+ progress = 0.004154 +RE_576 = 1.2307653936E-05 - progress =-0.009283 +RE_577 = 1.2446088773E-05 - progress =-0.011248 +RE_578 = 1.2579812648E-05 - progress =-0.010744 +RE_579 = 1.2609339303E-05 - progress =-0.002347 +RE_580 = 1.2646631794E-05 - progress =-0.002958 +RE_581 = 1.2589230526E-05 -+ progress = 0.004539 +RE_582 = 1.2569353244E-05 -+ progress = 0.001579 +RE_583 = 1.2550649407E-05 -+ progress = 0.001488 +RE_584 = 1.2533711983E-05 -+ progress = 0.001350 +RE_585 = 1.2559973870E-05 - progress =-0.002095 +RE_586 = 1.2552421599E-05 -+ progress = 0.000601 +RE_587 = 1.2554399285E-05 - progress =-0.000158 +RE_588 = 1.2547838917E-05 -+ progress = 0.000523 +RE_589 = 1.2557444825E-05 - progress =-0.000766 +RE_590 = 1.2533663514E-05 -+ progress = 0.001894 +RE_591 = 1.2517933694E-05 -+ progress = 0.001255 +RE_592 = 1.2535699703E-05 - progress =-0.001419 +RE_593 = 1.2510623018E-05 -+ progress = 0.002000 +RE_594 = 1.2507033419E-05 -+ progress = 0.000287 +RE_595 = 1.2302546777E-05 -+ progress = 0.016350 +RE_596 = 1.1996871304E-05 + progress = 0.024847 +RE_597 = 1.1745822653E-05 + progress = 0.020926 +RE_598 = 1.1233411762E-05 + progress = 0.043625 +RE_599 = 1.0915062868E-05 + progress = 0.028339 +RE_600 = 1.0725109321E-05 + progress = 0.017403 +RE_601 = 1.0475203367E-05 + progress = 0.023301 +RE_602 = 1.0255676508E-05 + progress = 0.020957 +RE_603 = 1.0035616366E-05 + progress = 0.021457 +RE_604 = 9.7198697213E-06 + progress = 0.031463 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 604 +Total number of matrix-vector products: 604 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.5427 +--Everything below is processor times-- +Total time: 0.5337 + Initialization time: 0.1298 + init interaction: 0.0000 + init Dmatrix: 0.0027 + FFT setup: 0.1264 + make particle: 0.0001 + Internal fields: 0.4031 + one solution: 0.4031 + matvec products: 0.3819 + incident beam: 0.0005 + init solver: 0.0008 + one iteration: 0.0008 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.25/CrossSec-Y new file mode 100644 index 00000000..22aa2bed --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.356723502e-24 +Qext = 7.411827648e-29 +Cabs = 8.682430836e-25 +Qabs = 4.743242143e-29 +Cenh = 1.3567235023E-24 +Crad = 4.8848041872E-25 + +EELS and Cathodoluminescence + +Peels = 3.0060264159E-03 +Pcl = 1.0823023555E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.25/log new file mode 100644 index 00000000..47142261 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.25/log @@ -0,0 +1,624 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.25 -grid 10 -lambda 381.4898413034192 -m 0.05 1.86 ' +lambda: 381.4898413 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 0.05+1.86i +Dipoles/lambda: 25.4327 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.257201738 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:2438.012166+208.3631799i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.4456892508E-01 + progress = 0.155431 +RE_002 = 7.5731702191E-01 + progress = 0.103309 +RE_003 = 7.4747486148E-01 + progress = 0.012996 +RE_004 = 7.5236175467E-01 - progress =-0.006538 +RE_005 = 7.6946085445E-01 - progress =-0.022727 +RE_006 = 7.4923610228E-01 -+ progress = 0.026284 +RE_007 = 7.4453768838E-01 + progress = 0.006271 +RE_008 = 7.1656915014E-01 + progress = 0.037565 +RE_009 = 6.8024295338E-01 + progress = 0.050695 +RE_010 = 5.9619082714E-01 + progress = 0.123562 +RE_011 = 5.8532866332E-01 + progress = 0.018219 +RE_012 = 5.7764433162E-01 + progress = 0.013128 +RE_013 = 5.7666899893E-01 + progress = 0.001688 +RE_014 = 5.7247210228E-01 + progress = 0.007278 +RE_015 = 5.7373263248E-01 - progress =-0.002202 +RE_016 = 5.6579621498E-01 + progress = 0.013833 +RE_017 = 5.6060506057E-01 + progress = 0.009175 +RE_018 = 5.5797243389E-01 + progress = 0.004696 +RE_019 = 5.6136546030E-01 - progress =-0.006081 +RE_020 = 5.2939843042E-01 + progress = 0.056945 +RE_021 = 4.9873482996E-01 + progress = 0.057922 +RE_022 = 4.8278953895E-01 + progress = 0.031971 +RE_023 = 4.7716056381E-01 + progress = 0.011659 +RE_024 = 4.6300174568E-01 + progress = 0.029673 +RE_025 = 4.5806352200E-01 + progress = 0.010666 +RE_026 = 4.5246142269E-01 + progress = 0.012230 +RE_027 = 4.4724821146E-01 + progress = 0.011522 +RE_028 = 4.4775613505E-01 - progress =-0.001136 +RE_029 = 4.4828749478E-01 - progress =-0.001187 +RE_030 = 4.4113440746E-01 + progress = 0.015956 +RE_031 = 4.3464171120E-01 + progress = 0.014718 +RE_032 = 4.3114425354E-01 + progress = 0.008047 +RE_033 = 4.2943229409E-01 + progress = 0.003971 +RE_034 = 4.2789057461E-01 + progress = 0.003590 +RE_035 = 4.2754887552E-01 + progress = 0.000799 +RE_036 = 4.2405408425E-01 + progress = 0.008174 +RE_037 = 3.9105459691E-01 + progress = 0.077819 +RE_038 = 3.8793342169E-01 + progress = 0.007981 +RE_039 = 3.8585400702E-01 + progress = 0.005360 +RE_040 = 3.7081754162E-01 + progress = 0.038969 +RE_041 = 3.6774941668E-01 + progress = 0.008274 +RE_042 = 3.6204588255E-01 + progress = 0.015509 +RE_043 = 3.5795724680E-01 + progress = 0.011293 +RE_044 = 3.4034228794E-01 + progress = 0.049210 +RE_045 = 3.3426364075E-01 + progress = 0.017860 +RE_046 = 3.2851445526E-01 + progress = 0.017200 +RE_047 = 3.2242712838E-01 + progress = 0.018530 +RE_048 = 3.2159085143E-01 + progress = 0.002594 +RE_049 = 3.0204302570E-01 + progress = 0.060785 +RE_050 = 2.9284011514E-01 + progress = 0.030469 +RE_051 = 2.7637845764E-01 + progress = 0.056214 +RE_052 = 2.7515189972E-01 + progress = 0.004438 +RE_053 = 2.7712667195E-01 - progress =-0.007177 +RE_054 = 2.7336260251E-01 + progress = 0.013582 +RE_055 = 2.7332211590E-01 + progress = 0.000148 +RE_056 = 2.7023314637E-01 + progress = 0.011302 +RE_057 = 2.7054858619E-01 - progress =-0.001167 +RE_058 = 2.7009749540E-01 + progress = 0.001667 +RE_059 = 2.5589306077E-01 + progress = 0.052590 +RE_060 = 2.5335956241E-01 + progress = 0.009901 +RE_061 = 2.4068255027E-01 + progress = 0.050036 +RE_062 = 2.2985381502E-01 + progress = 0.044992 +RE_063 = 2.0858769597E-01 + progress = 0.092520 +RE_064 = 2.0121848370E-01 + progress = 0.035329 +RE_065 = 1.9378922593E-01 + progress = 0.036921 +RE_066 = 1.8940407647E-01 + progress = 0.022628 +RE_067 = 1.8055056816E-01 + progress = 0.046744 +RE_068 = 1.7978483355E-01 + progress = 0.004241 +RE_069 = 1.7329138843E-01 + progress = 0.036118 +RE_070 = 1.6800721516E-01 + progress = 0.030493 +RE_071 = 1.6751992333E-01 + progress = 0.002900 +RE_072 = 1.6795693104E-01 - progress =-0.002609 +RE_073 = 1.6564314818E-01 + progress = 0.013776 +RE_074 = 1.6428545888E-01 + progress = 0.008196 +RE_075 = 1.6286924981E-01 + progress = 0.008620 +RE_076 = 1.6276591670E-01 + progress = 0.000634 +RE_077 = 1.6361752976E-01 - progress =-0.005232 +RE_078 = 1.6418216115E-01 - progress =-0.003451 +RE_079 = 1.6106725726E-01 + progress = 0.018972 +RE_080 = 1.5943051358E-01 + progress = 0.010162 +RE_081 = 1.5919133237E-01 + progress = 0.001500 +RE_082 = 1.5317304448E-01 + progress = 0.037805 +RE_083 = 1.4173468318E-01 + progress = 0.074676 +RE_084 = 1.3810068704E-01 + progress = 0.025639 +RE_085 = 1.3315236790E-01 + progress = 0.035831 +RE_086 = 1.3130282383E-01 + progress = 0.013890 +RE_087 = 1.3104612477E-01 + progress = 0.001955 +RE_088 = 1.3183193999E-01 - progress =-0.005996 +RE_089 = 1.3239285186E-01 - progress =-0.004255 +RE_090 = 1.2915003378E-01 + progress = 0.024494 +RE_091 = 1.2764651036E-01 + progress = 0.011642 +RE_092 = 1.2490006835E-01 + progress = 0.021516 +RE_093 = 1.1400490410E-01 + progress = 0.087231 +RE_094 = 1.1231208966E-01 + progress = 0.014849 +RE_095 = 1.1055878099E-01 + progress = 0.015611 +RE_096 = 1.1084688707E-01 - progress =-0.002606 +RE_097 = 1.0904808327E-01 + progress = 0.016228 +RE_098 = 1.0805800336E-01 + progress = 0.009079 +RE_099 = 1.0577821701E-01 + progress = 0.021098 +RE_100 = 1.0353261098E-01 + progress = 0.021229 +RE_101 = 1.0419828110E-01 - progress =-0.006430 +RE_102 = 1.0401397713E-01 -+ progress = 0.001769 +RE_103 = 1.0285732331E-01 + progress = 0.011120 +RE_104 = 1.0076260658E-01 + progress = 0.020365 +RE_105 = 9.9857705459E-02 + progress = 0.008981 +RE_106 = 9.8899508981E-02 + progress = 0.009596 +RE_107 = 9.7942565359E-02 + progress = 0.009676 +RE_108 = 9.5739270325E-02 + progress = 0.022496 +RE_109 = 9.4989186010E-02 + progress = 0.007835 +RE_110 = 9.4627197493E-02 + progress = 0.003811 +RE_111 = 9.3570462910E-02 + progress = 0.011167 +RE_112 = 9.3170378529E-02 + progress = 0.004276 +RE_113 = 9.3267182620E-02 - progress =-0.001039 +RE_114 = 9.2696790242E-02 + progress = 0.006116 +RE_115 = 8.8504345605E-02 + progress = 0.045228 +RE_116 = 8.5464981372E-02 + progress = 0.034341 +RE_117 = 8.3447546009E-02 + progress = 0.023605 +RE_118 = 8.2566528678E-02 + progress = 0.010558 +RE_119 = 7.9196620601E-02 + progress = 0.040814 +RE_120 = 7.8043037309E-02 + progress = 0.014566 +RE_121 = 7.4612191119E-02 + progress = 0.043961 +RE_122 = 7.1429451107E-02 + progress = 0.042657 +RE_123 = 6.9086515127E-02 + progress = 0.032801 +RE_124 = 6.4531349933E-02 + progress = 0.065934 +RE_125 = 6.2956523765E-02 + progress = 0.024404 +RE_126 = 6.0635500667E-02 + progress = 0.036867 +RE_127 = 5.9650971679E-02 + progress = 0.016237 +RE_128 = 5.9114891208E-02 + progress = 0.008987 +RE_129 = 5.8623174674E-02 + progress = 0.008318 +RE_130 = 5.7353793268E-02 + progress = 0.021653 +RE_131 = 5.7382539908E-02 - progress =-0.000501 +RE_132 = 5.6365202246E-02 + progress = 0.017729 +RE_133 = 5.5983842755E-02 + progress = 0.006766 +RE_134 = 5.5835554508E-02 + progress = 0.002649 +RE_135 = 5.5954121964E-02 - progress =-0.002124 +RE_136 = 5.6449204207E-02 - progress =-0.008848 +RE_137 = 5.4810114832E-02 + progress = 0.029037 +RE_138 = 5.3874535806E-02 + progress = 0.017069 +RE_139 = 5.3423408178E-02 + progress = 0.008374 +RE_140 = 5.1468478199E-02 + progress = 0.036593 +RE_141 = 5.0867900158E-02 + progress = 0.011669 +RE_142 = 4.8453624583E-02 + progress = 0.047462 +RE_143 = 4.6783785452E-02 + progress = 0.034463 +RE_144 = 4.6102895207E-02 + progress = 0.014554 +RE_145 = 4.4978497629E-02 + progress = 0.024389 +RE_146 = 4.3337583031E-02 + progress = 0.036482 +RE_147 = 4.1811113338E-02 + progress = 0.035223 +RE_148 = 4.0657961854E-02 + progress = 0.027580 +RE_149 = 4.0238508029E-02 + progress = 0.010317 +RE_150 = 4.0273564982E-02 - progress =-0.000871 +RE_151 = 3.8883093361E-02 + progress = 0.034526 +RE_152 = 3.8658778599E-02 + progress = 0.005769 +RE_153 = 3.8605706717E-02 + progress = 0.001373 +RE_154 = 3.7846811202E-02 + progress = 0.019658 +RE_155 = 3.7352933978E-02 + progress = 0.013049 +RE_156 = 3.7235416820E-02 + progress = 0.003146 +RE_157 = 3.5691170729E-02 + progress = 0.041473 +RE_158 = 3.5713299218E-02 - progress =-0.000620 +RE_159 = 3.3275509448E-02 + progress = 0.068260 +RE_160 = 3.2964824667E-02 + progress = 0.009337 +RE_161 = 3.1192791119E-02 + progress = 0.053755 +RE_162 = 3.0175668772E-02 + progress = 0.032608 +RE_163 = 2.9569266280E-02 + progress = 0.020096 +RE_164 = 2.9180386056E-02 + progress = 0.013152 +RE_165 = 2.8811013548E-02 + progress = 0.012658 +RE_166 = 2.8510534838E-02 + progress = 0.010429 +RE_167 = 2.6711431041E-02 + progress = 0.063103 +RE_168 = 2.5271501931E-02 + progress = 0.053907 +RE_169 = 2.4646861059E-02 + progress = 0.024717 +RE_170 = 2.4421319678E-02 + progress = 0.009151 +RE_171 = 2.4039152919E-02 + progress = 0.015649 +RE_172 = 2.3616241932E-02 + progress = 0.017593 +RE_173 = 2.3951248451E-02 - progress =-0.014185 +RE_174 = 2.2556720237E-02 + progress = 0.058224 +RE_175 = 2.1684250234E-02 + progress = 0.038679 +RE_176 = 2.1699057964E-02 - progress =-0.000683 +RE_177 = 2.1407490979E-02 + progress = 0.013437 +RE_178 = 2.1157223238E-02 + progress = 0.011691 +RE_179 = 2.1135238865E-02 + progress = 0.001039 +RE_180 = 2.1303964157E-02 - progress =-0.007983 +RE_181 = 2.1493097631E-02 - progress =-0.008878 +RE_182 = 2.1620719446E-02 - progress =-0.005938 +RE_183 = 2.1749406169E-02 - progress =-0.005952 +RE_184 = 2.1798535582E-02 - progress =-0.002259 +RE_185 = 2.1556956140E-02 -+ progress = 0.011082 +RE_186 = 2.1377435083E-02 -+ progress = 0.008328 +RE_187 = 2.1354886402E-02 -+ progress = 0.001055 +RE_188 = 2.1344925434E-02 -+ progress = 0.000466 +RE_189 = 2.1250546350E-02 -+ progress = 0.004422 +RE_190 = 2.0919781375E-02 + progress = 0.015565 +RE_191 = 2.0513883314E-02 + progress = 0.019403 +RE_192 = 1.9689839279E-02 + progress = 0.040170 +RE_193 = 1.8535968124E-02 + progress = 0.058602 +RE_194 = 1.8031211875E-02 + progress = 0.027231 +RE_195 = 1.7103326866E-02 + progress = 0.051460 +RE_196 = 1.6266892288E-02 + progress = 0.048905 +RE_197 = 1.5732479196E-02 + progress = 0.032853 +RE_198 = 1.5718655576E-02 + progress = 0.000879 +RE_199 = 1.5370853032E-02 + progress = 0.022127 +RE_200 = 1.5144593449E-02 + progress = 0.014720 +RE_201 = 1.4993348901E-02 + progress = 0.009987 +RE_202 = 1.4886213293E-02 + progress = 0.007146 +RE_203 = 1.4873370841E-02 + progress = 0.000863 +RE_204 = 1.4768136196E-02 + progress = 0.007075 +RE_205 = 1.4753467120E-02 + progress = 0.000993 +RE_206 = 1.4718762493E-02 + progress = 0.002352 +RE_207 = 1.4637447273E-02 + progress = 0.005525 +RE_208 = 1.4640088958E-02 - progress =-0.000180 +RE_209 = 1.4621642079E-02 + progress = 0.001260 +RE_210 = 1.4528828589E-02 + progress = 0.006348 +RE_211 = 1.4517691874E-02 + progress = 0.000767 +RE_212 = 1.4483779054E-02 + progress = 0.002336 +RE_213 = 1.4435012579E-02 + progress = 0.003367 +RE_214 = 1.4237502694E-02 + progress = 0.013683 +RE_215 = 1.4080101273E-02 + progress = 0.011055 +RE_216 = 1.3454614000E-02 + progress = 0.044423 +RE_217 = 1.1822772487E-02 + progress = 0.121285 +RE_218 = 1.1132571604E-02 + progress = 0.058379 +RE_219 = 1.0942843194E-02 + progress = 0.017043 +RE_220 = 1.0662503586E-02 + progress = 0.025619 +RE_221 = 1.0654707883E-02 + progress = 0.000731 +RE_222 = 1.0515915544E-02 + progress = 0.013026 +RE_223 = 9.5582382251E-03 + progress = 0.091069 +RE_224 = 9.0530325770E-03 + progress = 0.052856 +RE_225 = 8.9385568079E-03 + progress = 0.012645 +RE_226 = 8.8223538118E-03 + progress = 0.013000 +RE_227 = 8.5320458061E-03 + progress = 0.032906 +RE_228 = 8.2352122641E-03 + progress = 0.034790 +RE_229 = 7.9376442465E-03 + progress = 0.036134 +RE_230 = 7.7047330565E-03 + progress = 0.029343 +RE_231 = 7.4765163561E-03 + progress = 0.029620 +RE_232 = 7.4077714481E-03 + progress = 0.009195 +RE_233 = 7.2341921745E-03 + progress = 0.023432 +RE_234 = 7.2239852279E-03 + progress = 0.001411 +RE_235 = 7.1848080535E-03 + progress = 0.005423 +RE_236 = 7.1073967325E-03 + progress = 0.010774 +RE_237 = 7.0236776256E-03 + progress = 0.011779 +RE_238 = 6.8038396175E-03 + progress = 0.031300 +RE_239 = 6.6715462014E-03 + progress = 0.019444 +RE_240 = 6.7010393953E-03 - progress =-0.004421 +RE_241 = 6.6909348048E-03 -+ progress = 0.001508 +RE_242 = 6.6389305103E-03 + progress = 0.007772 +RE_243 = 6.6159630649E-03 + progress = 0.003460 +RE_244 = 6.5732016789E-03 + progress = 0.006463 +RE_245 = 6.5173163771E-03 + progress = 0.008502 +RE_246 = 6.3842123906E-03 + progress = 0.020423 +RE_247 = 6.3948837513E-03 - progress =-0.001672 +RE_248 = 6.4132945344E-03 - progress =-0.002879 +RE_249 = 6.3426505314E-03 + progress = 0.011015 +RE_250 = 6.2133306017E-03 + progress = 0.020389 +RE_251 = 6.0835341669E-03 + progress = 0.020890 +RE_252 = 5.9242140634E-03 + progress = 0.026189 +RE_253 = 5.7749800830E-03 + progress = 0.025191 +RE_254 = 5.7469915188E-03 + progress = 0.004847 +RE_255 = 5.7747205177E-03 - progress =-0.004825 +RE_256 = 5.6511101994E-03 + progress = 0.021405 +RE_257 = 5.5824467510E-03 + progress = 0.012150 +RE_258 = 5.5488056634E-03 + progress = 0.006026 +RE_259 = 5.5451336609E-03 + progress = 0.000662 +RE_260 = 5.5425064647E-03 + progress = 0.000474 +RE_261 = 5.5481946925E-03 - progress =-0.001026 +RE_262 = 5.5255792260E-03 + progress = 0.004076 +RE_263 = 5.5031243685E-03 + progress = 0.004064 +RE_264 = 5.4867018183E-03 + progress = 0.002984 +RE_265 = 5.4665648614E-03 + progress = 0.003670 +RE_266 = 5.3337527421E-03 + progress = 0.024295 +RE_267 = 5.2338805438E-03 + progress = 0.018725 +RE_268 = 5.1766076713E-03 + progress = 0.010943 +RE_269 = 5.0853652763E-03 + progress = 0.017626 +RE_270 = 5.0017467091E-03 + progress = 0.016443 +RE_271 = 4.9491962642E-03 + progress = 0.010506 +RE_272 = 4.8797669858E-03 + progress = 0.014028 +RE_273 = 4.8180461140E-03 + progress = 0.012648 +RE_274 = 4.7210765509E-03 + progress = 0.020126 +RE_275 = 4.6603623670E-03 + progress = 0.012860 +RE_276 = 4.6384510839E-03 + progress = 0.004702 +RE_277 = 4.6176444096E-03 + progress = 0.004486 +RE_278 = 4.6014880852E-03 + progress = 0.003499 +RE_279 = 4.4160554458E-03 + progress = 0.040298 +RE_280 = 4.2971979556E-03 + progress = 0.026915 +RE_281 = 4.2540152342E-03 + progress = 0.010049 +RE_282 = 4.1683430234E-03 + progress = 0.020139 +RE_283 = 4.1468871091E-03 + progress = 0.005147 +RE_284 = 4.1398817728E-03 + progress = 0.001689 +RE_285 = 4.1042569833E-03 + progress = 0.008605 +RE_286 = 4.0903167769E-03 + progress = 0.003397 +RE_287 = 4.0616870305E-03 + progress = 0.006999 +RE_288 = 4.0329965894E-03 + progress = 0.007064 +RE_289 = 3.9942118254E-03 + progress = 0.009617 +RE_290 = 3.9643910223E-03 + progress = 0.007466 +RE_291 = 3.9342154647E-03 + progress = 0.007612 +RE_292 = 3.9035561730E-03 + progress = 0.007793 +RE_293 = 3.8452380393E-03 + progress = 0.014940 +RE_294 = 3.8434054154E-03 + progress = 0.000477 +RE_295 = 3.8123011643E-03 + progress = 0.008093 +RE_296 = 3.7375266266E-03 + progress = 0.019614 +RE_297 = 3.6536416443E-03 + progress = 0.022444 +RE_298 = 3.6573857070E-03 - progress =-0.001025 +RE_299 = 3.6493280950E-03 + progress = 0.002203 +RE_300 = 3.6582972798E-03 - progress =-0.002458 +RE_301 = 3.6609957252E-03 - progress =-0.000738 +RE_302 = 3.6338192345E-03 + progress = 0.007423 +RE_303 = 3.6658016998E-03 - progress =-0.008801 +RE_304 = 3.6724602667E-03 - progress =-0.001816 +RE_305 = 3.6959064319E-03 - progress =-0.006384 +RE_306 = 3.7161642214E-03 - progress =-0.005481 +RE_307 = 3.7026466560E-03 -+ progress = 0.003638 +RE_308 = 3.4352765567E-03 + progress = 0.072211 +RE_309 = 3.2606952532E-03 + progress = 0.050820 +RE_310 = 3.1137103833E-03 + progress = 0.045078 +RE_311 = 2.9371005867E-03 + progress = 0.056720 +RE_312 = 2.8758018347E-03 + progress = 0.020870 +RE_313 = 2.7391762295E-03 + progress = 0.047509 +RE_314 = 2.6933340889E-03 + progress = 0.016736 +RE_315 = 2.6573864993E-03 + progress = 0.013347 +RE_316 = 2.5326307622E-03 + progress = 0.046947 +RE_317 = 2.5121731866E-03 + progress = 0.008078 +RE_318 = 2.5175903201E-03 - progress =-0.002156 +RE_319 = 2.5269891279E-03 - progress =-0.003733 +RE_320 = 2.5276514126E-03 - progress =-0.000262 +RE_321 = 2.4963466286E-03 + progress = 0.012385 +RE_322 = 2.4747864064E-03 + progress = 0.008637 +RE_323 = 2.4679107376E-03 + progress = 0.002778 +RE_324 = 2.4567488688E-03 + progress = 0.004523 +RE_325 = 2.4468646842E-03 + progress = 0.004023 +RE_326 = 2.4437072273E-03 + progress = 0.001290 +RE_327 = 2.4350919692E-03 + progress = 0.003525 +RE_328 = 2.4184179276E-03 + progress = 0.006847 +RE_329 = 2.3229693691E-03 + progress = 0.039467 +RE_330 = 2.2889016253E-03 + progress = 0.014666 +RE_331 = 2.2685490080E-03 + progress = 0.008892 +RE_332 = 2.2640607607E-03 + progress = 0.001978 +RE_333 = 2.2586486761E-03 + progress = 0.002390 +RE_334 = 2.2590546891E-03 - progress =-0.000180 +RE_335 = 2.2300948953E-03 + progress = 0.012819 +RE_336 = 2.1097982941E-03 + progress = 0.053942 +RE_337 = 2.0404334631E-03 + progress = 0.032877 +RE_338 = 1.9308712750E-03 + progress = 0.053696 +RE_339 = 1.8860178178E-03 + progress = 0.023230 +RE_340 = 1.8187839517E-03 + progress = 0.035649 +RE_341 = 1.7134460161E-03 + progress = 0.057917 +RE_342 = 1.6855126609E-03 + progress = 0.016302 +RE_343 = 1.6089652191E-03 + progress = 0.045415 +RE_344 = 1.5843823271E-03 + progress = 0.015279 +RE_345 = 1.5557662559E-03 + progress = 0.018061 +RE_346 = 1.5250875483E-03 + progress = 0.019719 +RE_347 = 1.5081627521E-03 + progress = 0.011098 +RE_348 = 1.5066357052E-03 + progress = 0.001013 +RE_349 = 1.4507307261E-03 + progress = 0.037106 +RE_350 = 1.4364335806E-03 + progress = 0.009855 +RE_351 = 1.4004978948E-03 + progress = 0.025017 +RE_352 = 1.3543219486E-03 + progress = 0.032971 +RE_353 = 1.3548172044E-03 - progress =-0.000366 +RE_354 = 1.3562037904E-03 - progress =-0.001023 +RE_355 = 1.3307989355E-03 + progress = 0.018732 +RE_356 = 1.2624934847E-03 + progress = 0.051327 +RE_357 = 1.2171311454E-03 + progress = 0.035931 +RE_358 = 1.1602423029E-03 + progress = 0.046740 +RE_359 = 1.1328822599E-03 + progress = 0.023581 +RE_360 = 1.1035138432E-03 + progress = 0.025924 +RE_361 = 1.0899847622E-03 + progress = 0.012260 +RE_362 = 1.0890697618E-03 + progress = 0.000839 +RE_363 = 9.9218836731E-04 + progress = 0.088958 +RE_364 = 9.2109937537E-04 + progress = 0.071649 +RE_365 = 8.9066862982E-04 + progress = 0.033037 +RE_366 = 8.6531951468E-04 + progress = 0.028461 +RE_367 = 8.5746463807E-04 + progress = 0.009077 +RE_368 = 8.6381462434E-04 - progress =-0.007406 +RE_369 = 8.7186768404E-04 - progress =-0.009323 +RE_370 = 8.3813615804E-04 + progress = 0.038689 +RE_371 = 7.9749292732E-04 + progress = 0.048492 +RE_372 = 7.7734683828E-04 + progress = 0.025262 +RE_373 = 7.6540725481E-04 + progress = 0.015359 +RE_374 = 7.5916909085E-04 + progress = 0.008150 +RE_375 = 7.5691142530E-04 + progress = 0.002974 +RE_376 = 7.5665961882E-04 + progress = 0.000333 +RE_377 = 7.5781862930E-04 - progress =-0.001532 +RE_378 = 7.6038145147E-04 - progress =-0.003382 +RE_379 = 7.6291743284E-04 - progress =-0.003335 +RE_380 = 7.6385298929E-04 - progress =-0.001226 +RE_381 = 7.6379504894E-04 -+ progress = 0.000076 +RE_382 = 7.5442914557E-04 + progress = 0.012262 +RE_383 = 7.4330983350E-04 + progress = 0.014739 +RE_384 = 7.1571577503E-04 + progress = 0.037123 +RE_385 = 7.0089604649E-04 + progress = 0.020706 +RE_386 = 6.7686350457E-04 + progress = 0.034288 +RE_387 = 6.7675199827E-04 + progress = 0.000165 +RE_388 = 6.5330559476E-04 + progress = 0.034645 +RE_389 = 6.4808608714E-04 + progress = 0.007989 +RE_390 = 6.1988969877E-04 + progress = 0.043507 +RE_391 = 6.0977585514E-04 + progress = 0.016316 +RE_392 = 6.0652332902E-04 + progress = 0.005334 +RE_393 = 5.8198495703E-04 + progress = 0.040457 +RE_394 = 5.4416432677E-04 + progress = 0.064986 +RE_395 = 5.4209481655E-04 + progress = 0.003803 +RE_396 = 5.3872541322E-04 + progress = 0.006216 +RE_397 = 5.2396314100E-04 + progress = 0.027402 +RE_398 = 5.0974971843E-04 + progress = 0.027127 +RE_399 = 4.8560882552E-04 + progress = 0.047358 +RE_400 = 4.6344968775E-04 + progress = 0.045632 +RE_401 = 4.3206192216E-04 + progress = 0.067726 +RE_402 = 4.2657213922E-04 + progress = 0.012706 +RE_403 = 4.1585190128E-04 + progress = 0.025131 +RE_404 = 4.0939925064E-04 + progress = 0.015517 +RE_405 = 3.9636888491E-04 + progress = 0.031828 +RE_406 = 3.9124800798E-04 + progress = 0.012919 +RE_407 = 3.7888198873E-04 + progress = 0.031607 +RE_408 = 3.7326427871E-04 + progress = 0.014827 +RE_409 = 3.6575911390E-04 + progress = 0.020107 +RE_410 = 3.5298590986E-04 + progress = 0.034922 +RE_411 = 3.4674477536E-04 + progress = 0.017681 +RE_412 = 3.4051458845E-04 + progress = 0.017968 +RE_413 = 3.2958820133E-04 + progress = 0.032088 +RE_414 = 3.2073455462E-04 + progress = 0.026863 +RE_415 = 3.0550440547E-04 + progress = 0.047485 +RE_416 = 2.9005181018E-04 + progress = 0.050581 +RE_417 = 2.7704404653E-04 + progress = 0.044846 +RE_418 = 2.7444731704E-04 + progress = 0.009373 +RE_419 = 2.6691774058E-04 + progress = 0.027435 +RE_420 = 2.5792338522E-04 + progress = 0.033697 +RE_421 = 2.5152154580E-04 + progress = 0.024821 +RE_422 = 2.4451922367E-04 + progress = 0.027840 +RE_423 = 2.3498490454E-04 + progress = 0.038992 +RE_424 = 2.2748340472E-04 + progress = 0.031923 +RE_425 = 2.2534741108E-04 + progress = 0.009390 +RE_426 = 2.2354477862E-04 + progress = 0.007999 +RE_427 = 2.1894039330E-04 + progress = 0.020597 +RE_428 = 2.0421520203E-04 + progress = 0.067257 +RE_429 = 1.9058142445E-04 + progress = 0.066762 +RE_430 = 1.8564021263E-04 + progress = 0.025927 +RE_431 = 1.8473543221E-04 + progress = 0.004874 +RE_432 = 1.8056372768E-04 + progress = 0.022582 +RE_433 = 1.8027660727E-04 + progress = 0.001590 +RE_434 = 1.7954226895E-04 + progress = 0.004073 +RE_435 = 1.7720319263E-04 + progress = 0.013028 +RE_436 = 1.7414817463E-04 + progress = 0.017240 +RE_437 = 1.7146031001E-04 + progress = 0.015434 +RE_438 = 1.6324183704E-04 + progress = 0.047932 +RE_439 = 1.4675052689E-04 + progress = 0.101024 +RE_440 = 1.4354175048E-04 + progress = 0.021866 +RE_441 = 1.4028213904E-04 + progress = 0.022708 +RE_442 = 1.3911871583E-04 + progress = 0.008293 +RE_443 = 1.3859462735E-04 + progress = 0.003767 +RE_444 = 1.3628371875E-04 + progress = 0.016674 +RE_445 = 1.3314126058E-04 + progress = 0.023058 +RE_446 = 1.3203667736E-04 + progress = 0.008296 +RE_447 = 1.3224820618E-04 - progress =-0.001602 +RE_448 = 1.3224606139E-04 -+ progress = 0.000016 +RE_449 = 1.3016487593E-04 + progress = 0.015737 +RE_450 = 1.2444894047E-04 + progress = 0.043913 +RE_451 = 1.2293660234E-04 + progress = 0.012152 +RE_452 = 1.2167194223E-04 + progress = 0.010287 +RE_453 = 1.1916903022E-04 + progress = 0.020571 +RE_454 = 1.1233294802E-04 + progress = 0.057365 +RE_455 = 1.1172784044E-04 + progress = 0.005387 +RE_456 = 1.1012327164E-04 + progress = 0.014361 +RE_457 = 1.1030094487E-04 - progress =-0.001613 +RE_458 = 1.0951883789E-04 + progress = 0.007091 +RE_459 = 1.0538914676E-04 + progress = 0.037708 +RE_460 = 1.0384883371E-04 + progress = 0.014615 +RE_461 = 1.0340146696E-04 + progress = 0.004308 +RE_462 = 9.6091746112E-05 + progress = 0.070693 +RE_463 = 9.2463625066E-05 + progress = 0.037757 +RE_464 = 8.9549826629E-05 + progress = 0.031513 +RE_465 = 8.8402415001E-05 + progress = 0.012813 +RE_466 = 8.6608515566E-05 + progress = 0.020292 +RE_467 = 8.5154180624E-05 + progress = 0.016792 +RE_468 = 8.2548916979E-05 + progress = 0.030595 +RE_469 = 8.0479628399E-05 + progress = 0.025067 +RE_470 = 7.9608994255E-05 + progress = 0.010818 +RE_471 = 7.8038737984E-05 + progress = 0.019725 +RE_472 = 7.7730490353E-05 + progress = 0.003950 +RE_473 = 7.7075743369E-05 + progress = 0.008423 +RE_474 = 7.7593284474E-05 - progress =-0.006715 +RE_475 = 7.8729542896E-05 - progress =-0.014644 +RE_476 = 7.7730104339E-05 -+ progress = 0.012695 +RE_477 = 7.3284915703E-05 + progress = 0.057187 +RE_478 = 7.3686912542E-05 - progress =-0.005485 +RE_479 = 7.0667062611E-05 + progress = 0.040982 +RE_480 = 6.7333997065E-05 + progress = 0.047166 +RE_481 = 6.5394821514E-05 + progress = 0.028799 +RE_482 = 4.8819214577E-05 + progress = 0.253470 +RE_483 = 4.0525615306E-05 + progress = 0.169884 +RE_484 = 3.9327044774E-05 + progress = 0.029576 +RE_485 = 3.9281488340E-05 + progress = 0.001158 +RE_486 = 3.9681888896E-05 - progress =-0.010193 +RE_487 = 3.9905490498E-05 - progress =-0.005635 +RE_488 = 3.9771448929E-05 -+ progress = 0.003359 +RE_489 = 4.0134956603E-05 - progress =-0.009140 +RE_490 = 4.0139173160E-05 - progress =-0.000105 +RE_491 = 3.7336360234E-05 + progress = 0.069827 +RE_492 = 3.6086996948E-05 + progress = 0.033462 +RE_493 = 3.6218751769E-05 - progress =-0.003651 +RE_494 = 3.5469069040E-05 + progress = 0.020699 +RE_495 = 3.5531157532E-05 - progress =-0.001750 +RE_496 = 3.5931313676E-05 - progress =-0.011262 +RE_497 = 3.5510058457E-05 -+ progress = 0.011724 +RE_498 = 3.5005387068E-05 + progress = 0.014212 +RE_499 = 3.4966074630E-05 + progress = 0.001123 +RE_500 = 3.5075383933E-05 - progress =-0.003126 +RE_501 = 3.4964885692E-05 + progress = 0.003150 +RE_502 = 3.5002133437E-05 - progress =-0.001065 +RE_503 = 3.4966866694E-05 -+ progress = 0.001008 +RE_504 = 3.4779858935E-05 + progress = 0.005348 +RE_505 = 3.4896099741E-05 - progress =-0.003342 +RE_506 = 3.4990805474E-05 - progress =-0.002714 +RE_507 = 3.4353347041E-05 + progress = 0.018218 +RE_508 = 3.3860101973E-05 + progress = 0.014358 +RE_509 = 3.3877179816E-05 - progress =-0.000504 +RE_510 = 3.2607997491E-05 + progress = 0.037464 +RE_511 = 3.2288100985E-05 + progress = 0.009810 +RE_512 = 3.1814600330E-05 + progress = 0.014665 +RE_513 = 3.1676500492E-05 + progress = 0.004341 +RE_514 = 3.1663961697E-05 + progress = 0.000396 +RE_515 = 3.1896851832E-05 - progress =-0.007355 +RE_516 = 3.1857507512E-05 -+ progress = 0.001233 +RE_517 = 3.1990532399E-05 - progress =-0.004176 +RE_518 = 3.2006719874E-05 - progress =-0.000506 +RE_519 = 3.1853966233E-05 -+ progress = 0.004773 +RE_520 = 3.1426399840E-05 + progress = 0.013423 +RE_521 = 3.1452272994E-05 - progress =-0.000823 +RE_522 = 3.1052558064E-05 + progress = 0.012709 +RE_523 = 3.0954237780E-05 + progress = 0.003166 +RE_524 = 3.0651301630E-05 + progress = 0.009787 +RE_525 = 3.0498858770E-05 + progress = 0.004973 +RE_526 = 3.0144694333E-05 + progress = 0.011612 +RE_527 = 2.8292711303E-05 + progress = 0.061436 +RE_528 = 2.8283544334E-05 + progress = 0.000324 +RE_529 = 2.3135358475E-05 + progress = 0.182021 +RE_530 = 2.2402884954E-05 + progress = 0.031660 +RE_531 = 2.1667479452E-05 + progress = 0.032826 +RE_532 = 2.0840577051E-05 + progress = 0.038163 +RE_533 = 2.0470825161E-05 + progress = 0.017742 +RE_534 = 2.0159251715E-05 + progress = 0.015220 +RE_535 = 2.0156109912E-05 + progress = 0.000156 +RE_536 = 2.0264175390E-05 - progress =-0.005361 +RE_537 = 2.0290629565E-05 - progress =-0.001305 +RE_538 = 2.0105068112E-05 + progress = 0.009145 +RE_539 = 2.0082979023E-05 + progress = 0.001099 +RE_540 = 1.9982391092E-05 + progress = 0.005009 +RE_541 = 1.9269980124E-05 + progress = 0.035652 +RE_542 = 1.7830462065E-05 + progress = 0.074703 +RE_543 = 1.7453031552E-05 + progress = 0.021168 +RE_544 = 1.7005945298E-05 + progress = 0.025617 +RE_545 = 1.6959960170E-05 + progress = 0.002704 +RE_546 = 1.7019810324E-05 - progress =-0.003529 +RE_547 = 1.6349208192E-05 + progress = 0.039401 +RE_548 = 1.4174145896E-05 + progress = 0.133038 +RE_549 = 1.3977289825E-05 + progress = 0.013888 +RE_550 = 1.3146208424E-05 + progress = 0.059459 +RE_551 = 1.3050998095E-05 + progress = 0.007242 +RE_552 = 1.1832488947E-05 + progress = 0.093365 +RE_553 = 1.1688663251E-05 + progress = 0.012155 +RE_554 = 1.1256285020E-05 + progress = 0.036991 +RE_555 = 1.0893117741E-05 + progress = 0.032264 +RE_556 = 1.0719911092E-05 + progress = 0.015901 +RE_557 = 1.0533764521E-05 + progress = 0.017365 +RE_558 = 1.0351407243E-05 + progress = 0.017312 +RE_559 = 1.0262087782E-05 + progress = 0.008629 +RE_560 = 1.0156336337E-05 + progress = 0.010305 +RE_561 = 9.8345356404E-06 + progress = 0.031685 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 561 +Total number of matrix-vector products: 561 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4996 +--Everything below is processor times-- +Total time: 0.4953 + Initialization time: 0.1287 + init interaction: 0.0000 + init Dmatrix: 0.0027 + FFT setup: 0.1253 + make particle: 0.0001 + Internal fields: 0.3659 + one solution: 0.3659 + matvec products: 0.3463 + incident beam: 0.0004 + init solver: 0.0008 + one iteration: 0.0007 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.37/CrossSec-Y new file mode 100644 index 00000000..f0d93a62 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.37/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.248090761e-24 +Qext = 6.818363207e-29 +Cabs = 1.077059032e-24 +Qabs = 5.884010926e-29 +Cenh = 1.2480907610E-24 +Crad = 1.7103172914E-25 + +EELS and Cathodoluminescence + +Peels = 2.6668652526E-03 +Pcl = 3.6545305020E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.37/log new file mode 100644 index 00000000..7beb72dd --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.37/log @@ -0,0 +1,453 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.37 -grid 10 -lambda 367.9056333044844 -m 0.07 1.66 ' +lambda: 367.9056333 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 0.07+1.66i +Dipoles/lambda: 24.527 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.303621494 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:3744.004099+909.6267259i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.9970408760E-01 + progress = 0.100296 +RE_002 = 8.0190819110E-01 + progress = 0.108698 +RE_003 = 8.0306072954E-01 - progress =-0.001437 +RE_004 = 8.1111392702E-01 - progress =-0.010028 +RE_005 = 8.1264415167E-01 - progress =-0.001887 +RE_006 = 7.6531353639E-01 + progress = 0.058243 +RE_007 = 7.7049391720E-01 - progress =-0.006769 +RE_008 = 7.4049655209E-01 + progress = 0.038933 +RE_009 = 7.1349220010E-01 + progress = 0.036468 +RE_010 = 6.5793372967E-01 + progress = 0.077868 +RE_011 = 6.5315322787E-01 + progress = 0.007266 +RE_012 = 6.5410188527E-01 - progress =-0.001452 +RE_013 = 6.4949353505E-01 + progress = 0.007045 +RE_014 = 6.4122626036E-01 + progress = 0.012729 +RE_015 = 6.4210313696E-01 - progress =-0.001367 +RE_016 = 5.8511927793E-01 + progress = 0.088746 +RE_017 = 5.7356315713E-01 + progress = 0.019750 +RE_018 = 5.4632283605E-01 + progress = 0.047493 +RE_019 = 5.2668150470E-01 + progress = 0.035952 +RE_020 = 4.7828159378E-01 + progress = 0.091896 +RE_021 = 4.6223950071E-01 + progress = 0.033541 +RE_022 = 4.2927093442E-01 + progress = 0.071324 +RE_023 = 4.2028585961E-01 + progress = 0.020931 +RE_024 = 4.1897072241E-01 + progress = 0.003129 +RE_025 = 4.2040861653E-01 - progress =-0.003432 +RE_026 = 4.1546339394E-01 + progress = 0.011763 +RE_027 = 4.1258455101E-01 + progress = 0.006929 +RE_028 = 3.7246433797E-01 + progress = 0.097241 +RE_029 = 3.5805322038E-01 + progress = 0.038691 +RE_030 = 3.5372500466E-01 + progress = 0.012088 +RE_031 = 3.5100315822E-01 + progress = 0.007695 +RE_032 = 3.4967039929E-01 + progress = 0.003797 +RE_033 = 3.4773155087E-01 + progress = 0.005545 +RE_034 = 3.4670931804E-01 + progress = 0.002940 +RE_035 = 3.4707098692E-01 - progress =-0.001043 +RE_036 = 3.4668083219E-01 + progress = 0.001124 +RE_037 = 3.3101206661E-01 + progress = 0.045197 +RE_038 = 3.2986932883E-01 + progress = 0.003452 +RE_039 = 3.2923353012E-01 + progress = 0.001927 +RE_040 = 3.1993658325E-01 + progress = 0.028238 +RE_041 = 3.1655586644E-01 + progress = 0.010567 +RE_042 = 3.0013676992E-01 + progress = 0.051868 +RE_043 = 2.9565463330E-01 + progress = 0.014934 +RE_044 = 2.6107542308E-01 + progress = 0.116958 +RE_045 = 2.3516901298E-01 + progress = 0.099230 +RE_046 = 2.2298963438E-01 + progress = 0.051790 +RE_047 = 2.1144638482E-01 + progress = 0.051766 +RE_048 = 2.0848281700E-01 + progress = 0.014016 +RE_049 = 1.7526637202E-01 + progress = 0.159325 +RE_050 = 1.6583157959E-01 + progress = 0.053831 +RE_051 = 1.4961328325E-01 + progress = 0.097800 +RE_052 = 1.4399044000E-01 + progress = 0.037583 +RE_053 = 1.4215578799E-01 + progress = 0.012741 +RE_054 = 1.4102567693E-01 + progress = 0.007950 +RE_055 = 1.4104722836E-01 - progress =-0.000153 +RE_056 = 1.3992965415E-01 + progress = 0.007923 +RE_057 = 1.4048104083E-01 - progress =-0.003940 +RE_058 = 1.4117600809E-01 - progress =-0.004947 +RE_059 = 1.4049741849E-01 -+ progress = 0.004807 +RE_060 = 1.4037706254E-01 -+ progress = 0.000857 +RE_061 = 1.3923618341E-01 + progress = 0.008127 +RE_062 = 1.3812142536E-01 + progress = 0.008006 +RE_063 = 1.3548933636E-01 + progress = 0.019056 +RE_064 = 1.3566397954E-01 - progress =-0.001289 +RE_065 = 1.3583753686E-01 - progress =-0.001279 +RE_066 = 1.3600023643E-01 - progress =-0.001198 +RE_067 = 1.3505725532E-01 + progress = 0.006934 +RE_068 = 1.3333486826E-01 + progress = 0.012753 +RE_069 = 1.2417086062E-01 + progress = 0.068729 +RE_070 = 1.1392351684E-01 + progress = 0.082526 +RE_071 = 1.1110444182E-01 + progress = 0.024745 +RE_072 = 1.0959069049E-01 + progress = 0.013625 +RE_073 = 1.0676926178E-01 + progress = 0.025745 +RE_074 = 1.0492050812E-01 + progress = 0.017315 +RE_075 = 1.0289563372E-01 + progress = 0.019299 +RE_076 = 1.0193738552E-01 + progress = 0.009313 +RE_077 = 1.0075617857E-01 + progress = 0.011588 +RE_078 = 9.9902791322E-02 + progress = 0.008470 +RE_079 = 9.9830862278E-02 + progress = 0.000720 +RE_080 = 9.9652201203E-02 + progress = 0.001790 +RE_081 = 9.9485671919E-02 + progress = 0.001671 +RE_082 = 9.5496468226E-02 + progress = 0.040098 +RE_083 = 9.1949702928E-02 + progress = 0.037140 +RE_084 = 8.7009260158E-02 + progress = 0.053730 +RE_085 = 7.9872065461E-02 + progress = 0.082028 +RE_086 = 7.5939121791E-02 + progress = 0.049241 +RE_087 = 7.2550516363E-02 + progress = 0.044623 +RE_088 = 7.0281454749E-02 + progress = 0.031276 +RE_089 = 6.6921311140E-02 + progress = 0.047810 +RE_090 = 6.2107262656E-02 + progress = 0.071936 +RE_091 = 5.9554919244E-02 + progress = 0.041096 +RE_092 = 5.4099023936E-02 + progress = 0.091611 +RE_093 = 4.4762236656E-02 + progress = 0.172587 +RE_094 = 4.4828706656E-02 - progress =-0.001485 +RE_095 = 4.4772788127E-02 -+ progress = 0.001247 +RE_096 = 4.5385199272E-02 - progress =-0.013678 +RE_097 = 4.5960003976E-02 - progress =-0.012665 +RE_098 = 4.6095472861E-02 - progress =-0.002948 +RE_099 = 4.6482957353E-02 - progress =-0.008406 +RE_100 = 4.6541200811E-02 - progress =-0.001253 +RE_101 = 4.6140586363E-02 -+ progress = 0.008608 +RE_102 = 4.5232253927E-02 -+ progress = 0.019686 +RE_103 = 4.4957268699E-02 -+ progress = 0.006079 +RE_104 = 4.3079039236E-02 + progress = 0.041778 +RE_105 = 4.2059802439E-02 + progress = 0.023660 +RE_106 = 4.0382928486E-02 + progress = 0.039869 +RE_107 = 3.9122522220E-02 + progress = 0.031211 +RE_108 = 3.9097144551E-02 + progress = 0.000649 +RE_109 = 3.7032090256E-02 + progress = 0.052819 +RE_110 = 3.5748844368E-02 + progress = 0.034652 +RE_111 = 3.5215489184E-02 + progress = 0.014920 +RE_112 = 3.4199028576E-02 + progress = 0.028864 +RE_113 = 3.3802011766E-02 + progress = 0.011609 +RE_114 = 3.2982517498E-02 + progress = 0.024244 +RE_115 = 2.8793147916E-02 + progress = 0.127018 +RE_116 = 2.6926559752E-02 + progress = 0.064828 +RE_117 = 2.6284038649E-02 + progress = 0.023862 +RE_118 = 2.5857156185E-02 + progress = 0.016241 +RE_119 = 2.4372324007E-02 + progress = 0.057424 +RE_120 = 2.3728384736E-02 + progress = 0.026421 +RE_121 = 2.2308517307E-02 + progress = 0.059838 +RE_122 = 2.1400818848E-02 + progress = 0.040688 +RE_123 = 2.0301658963E-02 + progress = 0.051361 +RE_124 = 1.9269164937E-02 + progress = 0.050858 +RE_125 = 1.8569099531E-02 + progress = 0.036331 +RE_126 = 1.8226793395E-02 + progress = 0.018434 +RE_127 = 1.8025421534E-02 + progress = 0.011048 +RE_128 = 1.6909214786E-02 + progress = 0.061924 +RE_129 = 1.5899453272E-02 + progress = 0.059717 +RE_130 = 1.5182823977E-02 + progress = 0.045073 +RE_131 = 1.4872534975E-02 + progress = 0.020437 +RE_132 = 1.4430899091E-02 + progress = 0.029695 +RE_133 = 1.4129817086E-02 + progress = 0.020864 +RE_134 = 1.3812627802E-02 + progress = 0.022448 +RE_135 = 1.3801874406E-02 + progress = 0.000779 +RE_136 = 1.3760016174E-02 + progress = 0.003033 +RE_137 = 1.3450283970E-02 + progress = 0.022510 +RE_138 = 1.3450206344E-02 + progress = 0.000006 +RE_139 = 1.3066565158E-02 + progress = 0.028523 +RE_140 = 1.2867021223E-02 + progress = 0.015271 +RE_141 = 1.2863001431E-02 + progress = 0.000312 +RE_142 = 1.2387565098E-02 + progress = 0.036962 +RE_143 = 1.0703583774E-02 + progress = 0.135941 +RE_144 = 1.0712978417E-02 - progress =-0.000878 +RE_145 = 9.5439775259E-03 + progress = 0.109120 +RE_146 = 8.9558225854E-03 + progress = 0.061626 +RE_147 = 8.3031191191E-03 + progress = 0.072880 +RE_148 = 7.9356840289E-03 + progress = 0.044253 +RE_149 = 7.7293257760E-03 + progress = 0.026004 +RE_150 = 7.3185464081E-03 + progress = 0.053146 +RE_151 = 6.9105325719E-03 + progress = 0.055751 +RE_152 = 6.7318231853E-03 + progress = 0.025860 +RE_153 = 6.6706123708E-03 + progress = 0.009093 +RE_154 = 6.6167053055E-03 + progress = 0.008081 +RE_155 = 6.6114790962E-03 + progress = 0.000790 +RE_156 = 6.5070295629E-03 + progress = 0.015798 +RE_157 = 6.4266137232E-03 + progress = 0.012358 +RE_158 = 6.3221111254E-03 + progress = 0.016261 +RE_159 = 6.0377123085E-03 + progress = 0.044985 +RE_160 = 5.8938640301E-03 + progress = 0.023825 +RE_161 = 5.6950687011E-03 + progress = 0.033729 +RE_162 = 5.5399454209E-03 + progress = 0.027238 +RE_163 = 5.4832095594E-03 + progress = 0.010241 +RE_164 = 5.3906396939E-03 + progress = 0.016882 +RE_165 = 5.3179987895E-03 + progress = 0.013475 +RE_166 = 5.2556469427E-03 + progress = 0.011725 +RE_167 = 5.0676444523E-03 + progress = 0.035772 +RE_168 = 5.0131878676E-03 + progress = 0.010746 +RE_169 = 4.9672151706E-03 + progress = 0.009170 +RE_170 = 4.8601670623E-03 + progress = 0.021551 +RE_171 = 4.8298528996E-03 + progress = 0.006237 +RE_172 = 4.7414046431E-03 + progress = 0.018313 +RE_173 = 4.3097093638E-03 + progress = 0.091048 +RE_174 = 3.9757890819E-03 + progress = 0.077481 +RE_175 = 3.8634378586E-03 + progress = 0.028259 +RE_176 = 3.8073517100E-03 + progress = 0.014517 +RE_177 = 3.6808593037E-03 + progress = 0.033223 +RE_178 = 3.3361010403E-03 + progress = 0.093662 +RE_179 = 3.1486389266E-03 + progress = 0.056192 +RE_180 = 3.0961300158E-03 + progress = 0.016677 +RE_181 = 3.0562680773E-03 + progress = 0.012875 +RE_182 = 3.0477728168E-03 + progress = 0.002780 +RE_183 = 3.0179708933E-03 + progress = 0.009778 +RE_184 = 2.9850028507E-03 + progress = 0.010924 +RE_185 = 2.9663437733E-03 + progress = 0.006251 +RE_186 = 2.9682388654E-03 - progress =-0.000639 +RE_187 = 2.9440971006E-03 + progress = 0.008133 +RE_188 = 2.9102066816E-03 + progress = 0.011511 +RE_189 = 2.9077483766E-03 + progress = 0.000845 +RE_190 = 2.8761079432E-03 + progress = 0.010881 +RE_191 = 2.8344102684E-03 + progress = 0.014498 +RE_192 = 2.7913152326E-03 + progress = 0.015204 +RE_193 = 2.7854447002E-03 + progress = 0.002103 +RE_194 = 2.7940802807E-03 - progress =-0.003100 +RE_195 = 2.8063686305E-03 - progress =-0.004398 +RE_196 = 2.8222624403E-03 - progress =-0.005663 +RE_197 = 2.8236098015E-03 - progress =-0.000477 +RE_198 = 2.6138649966E-03 + progress = 0.074283 +RE_199 = 2.4694547050E-03 + progress = 0.055248 +RE_200 = 2.4569450606E-03 + progress = 0.005066 +RE_201 = 2.4482020280E-03 + progress = 0.003558 +RE_202 = 2.4372103155E-03 + progress = 0.004490 +RE_203 = 2.3787837894E-03 + progress = 0.023973 +RE_204 = 2.3766001288E-03 + progress = 0.000918 +RE_205 = 2.3632842069E-03 + progress = 0.005603 +RE_206 = 2.3634863378E-03 - progress =-0.000086 +RE_207 = 2.3612021800E-03 + progress = 0.000966 +RE_208 = 2.3681926194E-03 - progress =-0.002961 +RE_209 = 2.3683496573E-03 - progress =-0.000066 +RE_210 = 2.3727465261E-03 - progress =-0.001857 +RE_211 = 2.3573219585E-03 + progress = 0.006501 +RE_212 = 2.3556293145E-03 + progress = 0.000718 +RE_213 = 2.2785224596E-03 + progress = 0.032733 +RE_214 = 2.1585037374E-03 + progress = 0.052674 +RE_215 = 2.0819159175E-03 + progress = 0.035482 +RE_216 = 1.7819700292E-03 + progress = 0.144072 +RE_217 = 1.5137291059E-03 + progress = 0.150531 +RE_218 = 1.1761976417E-03 + progress = 0.222980 +RE_219 = 1.0936943910E-03 + progress = 0.070144 +RE_220 = 1.0673637652E-03 + progress = 0.024075 +RE_221 = 1.0361012841E-03 + progress = 0.029289 +RE_222 = 1.0304992273E-03 + progress = 0.005407 +RE_223 = 9.5547865107E-04 + progress = 0.072800 +RE_224 = 9.0942512006E-04 + progress = 0.048199 +RE_225 = 8.9900891858E-04 + progress = 0.011454 +RE_226 = 8.9048082485E-04 + progress = 0.009486 +RE_227 = 8.4014889315E-04 + progress = 0.056522 +RE_228 = 7.8122043576E-04 + progress = 0.070140 +RE_229 = 7.6176655533E-04 + progress = 0.024902 +RE_230 = 7.6212091668E-04 - progress =-0.000465 +RE_231 = 7.1851022291E-04 + progress = 0.057223 +RE_232 = 7.2331986511E-04 - progress =-0.006694 +RE_233 = 7.2529679091E-04 - progress =-0.002733 +RE_234 = 7.3803822679E-04 - progress =-0.017567 +RE_235 = 7.4622699103E-04 - progress =-0.011095 +RE_236 = 7.0855764437E-04 + progress = 0.050480 +RE_237 = 6.7379017986E-04 + progress = 0.049068 +RE_238 = 6.2567470629E-04 + progress = 0.071410 +RE_239 = 6.1111147412E-04 + progress = 0.023276 +RE_240 = 5.9589506437E-04 + progress = 0.024900 +RE_241 = 6.0056748318E-04 - progress =-0.007841 +RE_242 = 6.0311457483E-04 - progress =-0.004241 +RE_243 = 6.0375278186E-04 - progress =-0.001058 +RE_244 = 6.0779442916E-04 - progress =-0.006694 +RE_245 = 6.1655921087E-04 - progress =-0.014421 +RE_246 = 6.2010556513E-04 - progress =-0.005752 +RE_247 = 6.1750742445E-04 -+ progress = 0.004190 +RE_248 = 6.1646214053E-04 -+ progress = 0.001693 +RE_249 = 5.9941878294E-04 -+ progress = 0.027647 +RE_250 = 5.5780376566E-04 + progress = 0.069426 +RE_251 = 5.4248940599E-04 + progress = 0.027455 +RE_252 = 5.1144374182E-04 + progress = 0.057228 +RE_253 = 5.0132514323E-04 + progress = 0.019784 +RE_254 = 4.9845541307E-04 + progress = 0.005724 +RE_255 = 4.5682322466E-04 + progress = 0.083522 +RE_256 = 4.5862911831E-04 - progress =-0.003953 +RE_257 = 4.4855828058E-04 + progress = 0.021959 +RE_258 = 4.4890719049E-04 - progress =-0.000778 +RE_259 = 4.0574777694E-04 + progress = 0.096143 +RE_260 = 3.8210963677E-04 + progress = 0.058258 +RE_261 = 3.5364832503E-04 + progress = 0.074485 +RE_262 = 3.1962481673E-04 + progress = 0.096207 +RE_263 = 3.1100659847E-04 + progress = 0.026964 +RE_264 = 2.8785938846E-04 + progress = 0.074427 +RE_265 = 2.8637173602E-04 + progress = 0.005168 +RE_266 = 2.7922982057E-04 + progress = 0.024939 +RE_267 = 2.8225690345E-04 - progress =-0.010841 +RE_268 = 2.8444679703E-04 - progress =-0.007759 +RE_269 = 2.8605087764E-04 - progress =-0.005639 +RE_270 = 2.9053915551E-04 - progress =-0.015690 +RE_271 = 2.9360073100E-04 - progress =-0.010538 +RE_272 = 2.9423860219E-04 - progress =-0.002173 +RE_273 = 2.9564168654E-04 - progress =-0.004769 +RE_274 = 2.9558859964E-04 -+ progress = 0.000180 +RE_275 = 2.9637751471E-04 - progress =-0.002669 +RE_276 = 2.9046225774E-04 -+ progress = 0.019959 +RE_277 = 2.8376460045E-04 -+ progress = 0.023059 +RE_278 = 2.7826904403E-04 + progress = 0.019367 +RE_279 = 2.5902264488E-04 + progress = 0.069165 +RE_280 = 2.5560478141E-04 + progress = 0.013195 +RE_281 = 2.4132728522E-04 + progress = 0.055858 +RE_282 = 2.2915192388E-04 + progress = 0.050452 +RE_283 = 2.2120813521E-04 + progress = 0.034666 +RE_284 = 1.8478435418E-04 + progress = 0.164658 +RE_285 = 1.7329542348E-04 + progress = 0.062175 +RE_286 = 1.5991412637E-04 + progress = 0.077217 +RE_287 = 1.5628728336E-04 + progress = 0.022680 +RE_288 = 1.5641523612E-04 - progress =-0.000819 +RE_289 = 1.4950564739E-04 + progress = 0.044175 +RE_290 = 1.4620611695E-04 + progress = 0.022070 +RE_291 = 1.4005726483E-04 + progress = 0.042056 +RE_292 = 1.2998534395E-04 + progress = 0.071913 +RE_293 = 1.2833819869E-04 + progress = 0.012672 +RE_294 = 1.2482396122E-04 + progress = 0.027383 +RE_295 = 1.2184020066E-04 + progress = 0.023904 +RE_296 = 1.2054560095E-04 + progress = 0.010625 +RE_297 = 1.2024407678E-04 + progress = 0.002501 +RE_298 = 1.1989602754E-04 + progress = 0.002895 +RE_299 = 1.1906922026E-04 + progress = 0.006896 +RE_300 = 1.1586256697E-04 + progress = 0.026931 +RE_301 = 1.0939606650E-04 + progress = 0.055812 +RE_302 = 1.0834796216E-04 + progress = 0.009581 +RE_303 = 1.0414203298E-04 + progress = 0.038819 +RE_304 = 1.0273557425E-04 + progress = 0.013505 +RE_305 = 1.0285690598E-04 - progress =-0.001181 +RE_306 = 9.1451082714E-05 + progress = 0.110890 +RE_307 = 8.8528592930E-05 + progress = 0.031957 +RE_308 = 8.6757734334E-05 + progress = 0.020003 +RE_309 = 8.6686428454E-05 + progress = 0.000822 +RE_310 = 8.0466067016E-05 + progress = 0.071757 +RE_311 = 7.8757083993E-05 + progress = 0.021239 +RE_312 = 7.8135594665E-05 + progress = 0.007891 +RE_313 = 7.8559077653E-05 - progress =-0.005420 +RE_314 = 7.8360711016E-05 -+ progress = 0.002525 +RE_315 = 7.8789403935E-05 - progress =-0.005471 +RE_316 = 7.8531010781E-05 -+ progress = 0.003280 +RE_317 = 7.8286007129E-05 -+ progress = 0.003120 +RE_318 = 7.8268069879E-05 -+ progress = 0.000229 +RE_319 = 7.7780376797E-05 + progress = 0.006231 +RE_320 = 7.7414965547E-05 + progress = 0.004698 +RE_321 = 7.7083082482E-05 + progress = 0.004287 +RE_322 = 7.5130941023E-05 + progress = 0.025325 +RE_323 = 7.5274671640E-05 - progress =-0.001913 +RE_324 = 7.4839271697E-05 + progress = 0.005784 +RE_325 = 7.3725825961E-05 + progress = 0.014878 +RE_326 = 7.3686524711E-05 + progress = 0.000533 +RE_327 = 7.2340028081E-05 + progress = 0.018273 +RE_328 = 7.1044477806E-05 + progress = 0.017909 +RE_329 = 7.1007532856E-05 + progress = 0.000520 +RE_330 = 7.0908125800E-05 + progress = 0.001400 +RE_331 = 7.0359478538E-05 + progress = 0.007737 +RE_332 = 7.0462813614E-05 - progress =-0.001469 +RE_333 = 7.0173650816E-05 + progress = 0.004104 +RE_334 = 6.9597417748E-05 + progress = 0.008212 +RE_335 = 6.9351275846E-05 + progress = 0.003537 +RE_336 = 6.8961683995E-05 + progress = 0.005618 +RE_337 = 6.6761744339E-05 + progress = 0.031901 +RE_338 = 6.4736718689E-05 + progress = 0.030332 +RE_339 = 6.2734545821E-05 + progress = 0.030928 +RE_340 = 6.1745670313E-05 + progress = 0.015763 +RE_341 = 6.0984212288E-05 + progress = 0.012332 +RE_342 = 6.0645748072E-05 + progress = 0.005550 +RE_343 = 6.0275787151E-05 + progress = 0.006100 +RE_344 = 5.9393596323E-05 + progress = 0.014636 +RE_345 = 5.9234872470E-05 + progress = 0.002672 +RE_346 = 5.3998280404E-05 + progress = 0.088404 +RE_347 = 5.3804680023E-05 + progress = 0.003585 +RE_348 = 5.2010628865E-05 + progress = 0.033344 +RE_349 = 4.9323123066E-05 + progress = 0.051672 +RE_350 = 4.5589167712E-05 + progress = 0.075704 +RE_351 = 4.1427102127E-05 + progress = 0.091295 +RE_352 = 3.7163658928E-05 + progress = 0.102914 +RE_353 = 3.2668587544E-05 + progress = 0.120953 +RE_354 = 2.6021772357E-05 + progress = 0.203462 +RE_355 = 2.2379179794E-05 + progress = 0.139982 +RE_356 = 2.2294229217E-05 + progress = 0.003796 +RE_357 = 2.0832609989E-05 + progress = 0.065560 +RE_358 = 2.0841934007E-05 - progress =-0.000448 +RE_359 = 2.0331283356E-05 + progress = 0.024501 +RE_360 = 2.0205537241E-05 + progress = 0.006185 +RE_361 = 1.8533862936E-05 + progress = 0.082733 +RE_362 = 1.8475483559E-05 + progress = 0.003150 +RE_363 = 1.6863224501E-05 + progress = 0.087265 +RE_364 = 1.6087556455E-05 + progress = 0.045998 +RE_365 = 1.4728988947E-05 + progress = 0.084448 +RE_366 = 1.4278378005E-05 + progress = 0.030593 +RE_367 = 1.4203851012E-05 + progress = 0.005220 +RE_368 = 1.3499803569E-05 + progress = 0.049567 +RE_369 = 1.3478180716E-05 + progress = 0.001602 +RE_370 = 1.3305849142E-05 + progress = 0.012786 +RE_371 = 1.3065024646E-05 + progress = 0.018099 +RE_372 = 1.2987457608E-05 + progress = 0.005937 +RE_373 = 1.2867197443E-05 + progress = 0.009260 +RE_374 = 1.2819227761E-05 + progress = 0.003728 +RE_375 = 1.2799291026E-05 + progress = 0.001555 +RE_376 = 1.2825850333E-05 - progress =-0.002075 +RE_377 = 1.2848640991E-05 - progress =-0.001777 +RE_378 = 1.2737176580E-05 + progress = 0.008675 +RE_379 = 1.2741363962E-05 - progress =-0.000329 +RE_380 = 1.2551382756E-05 + progress = 0.014911 +RE_381 = 1.2408297630E-05 + progress = 0.011400 +RE_382 = 1.2192699543E-05 + progress = 0.017375 +RE_383 = 1.1742956494E-05 + progress = 0.036886 +RE_384 = 1.1721461756E-05 + progress = 0.001830 +RE_385 = 1.1651926308E-05 + progress = 0.005932 +RE_386 = 1.1644986937E-05 + progress = 0.000596 +RE_387 = 1.1561939623E-05 + progress = 0.007132 +RE_388 = 1.0980118035E-05 + progress = 0.050322 +RE_389 = 1.0278415814E-05 + progress = 0.063907 +RE_390 = 9.9935286344E-06 + progress = 0.027717 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 390 +Total number of matrix-vector products: 390 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.3811 +--Everything below is processor times-- +Total time: 0.3691 + Initialization time: 0.1149 + init interaction: 0.0000 + init Dmatrix: 0.0026 + FFT setup: 0.1119 + make particle: 0.0001 + Internal fields: 0.2537 + one solution: 0.2537 + matvec products: 0.2398 + incident beam: 0.0004 + init solver: 0.0008 + one iteration: 0.0004 + matvec products: 0.0004 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.5/CrossSec-Y new file mode 100644 index 00000000..bf6380ea --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.529498851e-24 +Qext = 8.355705385e-29 +Cabs = 1.367994442e-24 +Qabs = 7.473401186e-29 +Cenh = 1.5294988512E-24 +Crad = 1.6150440885E-25 + +EELS and Cathodoluminescence + +Peels = 3.1467766302E-03 +Pcl = 3.3227766013E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.5/log new file mode 100644 index 00000000..ba4cdd9d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.5/log @@ -0,0 +1,288 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.5 -grid 10 -lambda 354.24056692460357 -m 0.1 1.42 ' +lambda: 354.2405669 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 0.1+1.42i +Dipoles/lambda: 23.616 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.353909564 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:997.4250375+8506.826754i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.6567701281E-01 + progress = 0.034323 +RE_002 = 8.7148173990E-01 + progress = 0.097543 +RE_003 = 8.9651555537E-01 - progress =-0.028726 +RE_004 = 9.1566703624E-01 - progress =-0.021362 +RE_005 = 8.5817549560E-01 + progress = 0.062787 +RE_006 = 7.8948442096E-01 + progress = 0.080043 +RE_007 = 7.4356645523E-01 + progress = 0.058162 +RE_008 = 6.9649602851E-01 + progress = 0.063304 +RE_009 = 6.2855128767E-01 + progress = 0.097552 +RE_010 = 5.6168934082E-01 + progress = 0.106375 +RE_011 = 5.4994097190E-01 + progress = 0.020916 +RE_012 = 5.4734700195E-01 + progress = 0.004717 +RE_013 = 5.4231259625E-01 + progress = 0.009198 +RE_014 = 5.3878355220E-01 + progress = 0.006507 +RE_015 = 5.3748605537E-01 + progress = 0.002408 +RE_016 = 5.1439389248E-01 + progress = 0.042963 +RE_017 = 5.1152962203E-01 + progress = 0.005568 +RE_018 = 4.9066921365E-01 + progress = 0.040780 +RE_019 = 4.8087107766E-01 + progress = 0.019969 +RE_020 = 4.5948096882E-01 + progress = 0.044482 +RE_021 = 4.5746437943E-01 + progress = 0.004389 +RE_022 = 4.2549396480E-01 + progress = 0.069886 +RE_023 = 4.1253723386E-01 + progress = 0.030451 +RE_024 = 4.0348230999E-01 + progress = 0.021949 +RE_025 = 3.9338623943E-01 + progress = 0.025022 +RE_026 = 3.5977529291E-01 + progress = 0.085440 +RE_027 = 3.5556830342E-01 + progress = 0.011693 +RE_028 = 2.7066167938E-01 + progress = 0.238791 +RE_029 = 2.6190185202E-01 + progress = 0.032364 +RE_030 = 2.6268354707E-01 - progress =-0.002985 +RE_031 = 2.6831054333E-01 - progress =-0.021421 +RE_032 = 2.7100067547E-01 - progress =-0.010026 +RE_033 = 2.6825704981E-01 -+ progress = 0.010124 +RE_034 = 2.6665243967E-01 -+ progress = 0.005982 +RE_035 = 2.6304318732E-01 -+ progress = 0.013535 +RE_036 = 2.6114786568E-01 + progress = 0.007205 +RE_037 = 2.6335648122E-01 - progress =-0.008457 +RE_038 = 2.6512171754E-01 - progress =-0.006703 +RE_039 = 2.6856242873E-01 - progress =-0.012978 +RE_040 = 2.6933051632E-01 - progress =-0.002860 +RE_041 = 2.6469404579E-01 -+ progress = 0.017215 +RE_042 = 2.3244438938E-01 + progress = 0.121837 +RE_043 = 2.1517993717E-01 + progress = 0.074273 +RE_044 = 1.5264740055E-01 + progress = 0.290606 +RE_045 = 1.3699783405E-01 + progress = 0.102521 +RE_046 = 1.3818537642E-01 - progress =-0.008668 +RE_047 = 1.3910355795E-01 - progress =-0.006645 +RE_048 = 1.3980281756E-01 - progress =-0.005027 +RE_049 = 1.3085232189E-01 + progress = 0.064022 +RE_050 = 1.2854113143E-01 + progress = 0.017663 +RE_051 = 1.1913469270E-01 + progress = 0.073178 +RE_052 = 1.0299582687E-01 + progress = 0.135467 +RE_053 = 1.0372829510E-01 - progress =-0.007112 +RE_054 = 9.9436238203E-02 + progress = 0.041378 +RE_055 = 9.9695187993E-02 - progress =-0.002604 +RE_056 = 9.9874453640E-02 - progress =-0.001798 +RE_057 = 9.8289002726E-02 + progress = 0.015874 +RE_058 = 9.6834340599E-02 + progress = 0.014800 +RE_059 = 8.5835663236E-02 + progress = 0.113582 +RE_060 = 8.5310931003E-02 + progress = 0.006113 +RE_061 = 8.2361725795E-02 + progress = 0.034570 +RE_062 = 8.1098224929E-02 + progress = 0.015341 +RE_063 = 7.9184557415E-02 + progress = 0.023597 +RE_064 = 7.6991046134E-02 + progress = 0.027701 +RE_065 = 7.6000176899E-02 + progress = 0.012870 +RE_066 = 7.1963139669E-02 + progress = 0.053119 +RE_067 = 6.6804298905E-02 + progress = 0.071687 +RE_068 = 5.1635842493E-02 + progress = 0.227058 +RE_069 = 3.2330361634E-02 + progress = 0.373878 +RE_070 = 2.9155518574E-02 + progress = 0.098200 +RE_071 = 2.7108822417E-02 + progress = 0.070199 +RE_072 = 2.3879479828E-02 + progress = 0.119125 +RE_073 = 2.3678087699E-02 + progress = 0.008434 +RE_074 = 2.0199494564E-02 + progress = 0.146912 +RE_075 = 1.9958454900E-02 + progress = 0.011933 +RE_076 = 1.5863470965E-02 + progress = 0.205175 +RE_077 = 1.4209362558E-02 + progress = 0.104272 +RE_078 = 1.4221320349E-02 - progress =-0.000842 +RE_079 = 1.4458910157E-02 - progress =-0.016707 +RE_080 = 1.4270901101E-02 -+ progress = 0.013003 +RE_081 = 1.3875965438E-02 + progress = 0.027674 +RE_082 = 1.1983647710E-02 + progress = 0.136374 +RE_083 = 1.0532213321E-02 + progress = 0.121118 +RE_084 = 1.0362733114E-02 + progress = 0.016092 +RE_085 = 1.0394256508E-02 - progress =-0.003042 +RE_086 = 1.0110532558E-02 + progress = 0.027296 +RE_087 = 9.8905526993E-03 + progress = 0.021757 +RE_088 = 9.6765161015E-03 + progress = 0.021641 +RE_089 = 8.8849261562E-03 + progress = 0.081805 +RE_090 = 8.0438059127E-03 + progress = 0.094668 +RE_091 = 7.5533099230E-03 + progress = 0.060978 +RE_092 = 7.0373947236E-03 + progress = 0.068303 +RE_093 = 6.6866835405E-03 + progress = 0.049835 +RE_094 = 6.0699179011E-03 + progress = 0.092238 +RE_095 = 6.0490667122E-03 + progress = 0.003435 +RE_096 = 6.0908505829E-03 - progress =-0.006907 +RE_097 = 6.2154609615E-03 - progress =-0.020459 +RE_098 = 6.2569986123E-03 - progress =-0.006683 +RE_099 = 6.3493879256E-03 - progress =-0.014766 +RE_100 = 5.2932514779E-03 + progress = 0.166337 +RE_101 = 4.9553359394E-03 + progress = 0.063839 +RE_102 = 4.8668334871E-03 + progress = 0.017860 +RE_103 = 4.7787644829E-03 + progress = 0.018096 +RE_104 = 4.6857109407E-03 + progress = 0.019472 +RE_105 = 4.5504232193E-03 + progress = 0.028872 +RE_106 = 4.2756030662E-03 + progress = 0.060394 +RE_107 = 4.2134326143E-03 + progress = 0.014541 +RE_108 = 4.1835626245E-03 + progress = 0.007089 +RE_109 = 4.0730318094E-03 + progress = 0.026420 +RE_110 = 3.9941046484E-03 + progress = 0.019378 +RE_111 = 4.0150517402E-03 - progress =-0.005245 +RE_112 = 3.9664573502E-03 + progress = 0.012103 +RE_113 = 3.8940239656E-03 + progress = 0.018261 +RE_114 = 3.2438755988E-03 + progress = 0.166961 +RE_115 = 2.8986032976E-03 + progress = 0.106438 +RE_116 = 2.3010627435E-03 + progress = 0.206148 +RE_117 = 2.1551402472E-03 + progress = 0.063415 +RE_118 = 1.9687111500E-03 + progress = 0.086504 +RE_119 = 1.9372156411E-03 + progress = 0.015998 +RE_120 = 1.9294894455E-03 + progress = 0.003988 +RE_121 = 1.7820158811E-03 + progress = 0.076431 +RE_122 = 1.7246730264E-03 + progress = 0.032179 +RE_123 = 1.4715629580E-03 + progress = 0.146758 +RE_124 = 1.4393477640E-03 + progress = 0.021892 +RE_125 = 1.3626980910E-03 + progress = 0.053253 +RE_126 = 1.3329157413E-03 + progress = 0.021855 +RE_127 = 1.2372951745E-03 + progress = 0.071738 +RE_128 = 1.1439935954E-03 + progress = 0.075408 +RE_129 = 1.0692358567E-03 + progress = 0.065348 +RE_130 = 9.8393154848E-04 + progress = 0.079781 +RE_131 = 9.7120665954E-04 + progress = 0.012933 +RE_132 = 9.5241162605E-04 + progress = 0.019352 +RE_133 = 9.5666187101E-04 - progress =-0.004463 +RE_134 = 9.6745277491E-04 - progress =-0.011280 +RE_135 = 9.5705531973E-04 -+ progress = 0.010747 +RE_136 = 9.4532035405E-04 + progress = 0.012262 +RE_137 = 9.4320974321E-04 + progress = 0.002233 +RE_138 = 9.5346621737E-04 - progress =-0.010874 +RE_139 = 9.7158532372E-04 - progress =-0.019003 +RE_140 = 9.8991973369E-04 - progress =-0.018871 +RE_141 = 1.0093918122E-03 - progress =-0.019670 +RE_142 = 1.0286748409E-03 - progress =-0.019104 +RE_143 = 1.0477334260E-03 - progress =-0.018527 +RE_144 = 1.0483656665E-03 - progress =-0.000603 +RE_145 = 1.0433833760E-03 -+ progress = 0.004752 +RE_146 = 1.0544270720E-03 - progress =-0.010585 +RE_147 = 1.0245349138E-03 -+ progress = 0.028349 +RE_148 = 1.0063385523E-03 -+ progress = 0.017761 +RE_149 = 1.0054455995E-03 -+ progress = 0.000887 +RE_150 = 9.9570707221E-04 -+ progress = 0.009686 +RE_151 = 9.9693612925E-04 - progress =-0.001234 +RE_152 = 9.3136619507E-04 + progress = 0.065771 +RE_153 = 9.1354636658E-04 + progress = 0.019133 +RE_154 = 8.8889246795E-04 + progress = 0.026987 +RE_155 = 6.9233924200E-04 + progress = 0.221121 +RE_156 = 6.4159728933E-04 + progress = 0.073291 +RE_157 = 5.0044312464E-04 + progress = 0.220004 +RE_158 = 3.5822151082E-04 + progress = 0.284191 +RE_159 = 3.2104399511E-04 + progress = 0.103784 +RE_160 = 2.8649153855E-04 + progress = 0.107625 +RE_161 = 2.5166248201E-04 + progress = 0.121571 +RE_162 = 2.3531842422E-04 + progress = 0.064944 +RE_163 = 2.1618696847E-04 + progress = 0.081300 +RE_164 = 2.0567128022E-04 + progress = 0.048642 +RE_165 = 2.0197861372E-04 + progress = 0.017954 +RE_166 = 1.9124653114E-04 + progress = 0.053135 +RE_167 = 1.8949634600E-04 + progress = 0.009151 +RE_168 = 1.8953232773E-04 - progress =-0.000190 +RE_169 = 1.8443197410E-04 + progress = 0.026910 +RE_170 = 1.8011029187E-04 + progress = 0.023432 +RE_171 = 1.8229999653E-04 - progress =-0.012158 +RE_172 = 1.8600175931E-04 - progress =-0.020306 +RE_173 = 1.8483403385E-04 -+ progress = 0.006278 +RE_174 = 1.8684794622E-04 - progress =-0.010896 +RE_175 = 1.9013926696E-04 - progress =-0.017615 +RE_176 = 1.8609933605E-04 -+ progress = 0.021247 +RE_177 = 1.7194187345E-04 + progress = 0.076075 +RE_178 = 1.6637409274E-04 + progress = 0.032382 +RE_179 = 1.6827438817E-04 - progress =-0.011422 +RE_180 = 1.2823385283E-04 + progress = 0.237948 +RE_181 = 1.0220266142E-04 + progress = 0.202998 +RE_182 = 9.1433003997E-05 + progress = 0.105376 +RE_183 = 6.5580605567E-05 + progress = 0.282747 +RE_184 = 5.9350100856E-05 + progress = 0.095005 +RE_185 = 5.4539314128E-05 + progress = 0.081058 +RE_186 = 5.2114515927E-05 + progress = 0.044460 +RE_187 = 4.9349963163E-05 + progress = 0.053048 +RE_188 = 5.0235256078E-05 - progress =-0.017939 +RE_189 = 4.7718601925E-05 + progress = 0.050097 +RE_190 = 4.7612964128E-05 + progress = 0.002214 +RE_191 = 4.6682386683E-05 + progress = 0.019545 +RE_192 = 4.5638411368E-05 + progress = 0.022363 +RE_193 = 4.6472759357E-05 - progress =-0.018282 +RE_194 = 4.5299950865E-05 + progress = 0.025236 +RE_195 = 4.1848323244E-05 + progress = 0.076195 +RE_196 = 3.8844970889E-05 + progress = 0.071768 +RE_197 = 3.6226748798E-05 + progress = 0.067402 +RE_198 = 2.8962019988E-05 + progress = 0.200535 +RE_199 = 2.6374187464E-05 + progress = 0.089353 +RE_200 = 2.5204212474E-05 + progress = 0.044361 +RE_201 = 2.5498344677E-05 - progress =-0.011670 +RE_202 = 2.3977380183E-05 + progress = 0.059650 +RE_203 = 2.3775814410E-05 + progress = 0.008406 +RE_204 = 2.3693093933E-05 + progress = 0.003479 +RE_205 = 2.3279071387E-05 + progress = 0.017474 +RE_206 = 2.2476433642E-05 + progress = 0.034479 +RE_207 = 2.1468323021E-05 + progress = 0.044852 +RE_208 = 2.1212634056E-05 + progress = 0.011910 +RE_209 = 2.1097824662E-05 + progress = 0.005412 +RE_210 = 2.1169066413E-05 - progress =-0.003377 +RE_211 = 2.1136814539E-05 -+ progress = 0.001524 +RE_212 = 2.1111095834E-05 -+ progress = 0.001217 +RE_213 = 2.1062974112E-05 + progress = 0.002279 +RE_214 = 2.0824929214E-05 + progress = 0.011302 +RE_215 = 2.0730311184E-05 + progress = 0.004543 +RE_216 = 2.0004978803E-05 + progress = 0.034989 +RE_217 = 1.9562818836E-05 + progress = 0.022102 +RE_218 = 1.9410704686E-05 + progress = 0.007776 +RE_219 = 1.9368950428E-05 + progress = 0.002151 +RE_220 = 1.7678176722E-05 + progress = 0.087293 +RE_221 = 1.6252861880E-05 + progress = 0.080626 +RE_222 = 1.2974218815E-05 + progress = 0.201727 +RE_223 = 1.2314233559E-05 + progress = 0.050869 +RE_224 = 1.0842722706E-05 + progress = 0.119497 +RE_225 = 9.7655325127E-06 + progress = 0.099347 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 225 +Total number of matrix-vector products: 225 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.2838 +--Everything below is processor times-- +Total time: 0.2667 + Initialization time: 0.1248 + init interaction: 0.0000 + init Dmatrix: 0.0026 + FFT setup: 0.1215 + make particle: 0.0001 + Internal fields: 0.1413 + one solution: 0.1413 + matvec products: 0.1333 + incident beam: 0.0004 + init solver: 0.0009 + one iteration: 0.0007 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.62/CrossSec-Y new file mode 100644 index 00000000..81f3313d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.62/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.355349195e-24 +Qext = 7.404319758e-29 +Cabs = 1.217429891e-24 +Qabs = 6.650861807e-29 +Cenh = 1.3553491947E-24 +Crad = 1.3791930391E-25 + +EELS and Cathodoluminescence + +Peels = 2.6960468633E-03 +Pcl = 2.7434767966E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.62/log new file mode 100644 index 00000000..b33a8375 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.62/log @@ -0,0 +1,180 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.62 -grid 10 -lambda 342.49778570058356 -m 0.14 1.14 ' +lambda: 342.4977857 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 0.14+1.14i +Dipoles/lambda: 22.8332 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.40032932 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:-2000.003033+1243.871387i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0194848100E+00 - progress =-0.019485 +RE_002 = 9.9135205545E-01 + progress = 0.027595 +RE_003 = 1.0558347714E+00 - progress =-0.065045 +RE_004 = 1.1040799291E+00 - progress =-0.045694 +RE_005 = 9.5112842617E-01 + progress = 0.138533 +RE_006 = 9.2117761088E-01 + progress = 0.031490 +RE_007 = 7.8223342108E-01 + progress = 0.150833 +RE_008 = 7.7224627713E-01 + progress = 0.012767 +RE_009 = 6.5119336760E-01 + progress = 0.156754 +RE_010 = 6.2512540731E-01 + progress = 0.040031 +RE_011 = 6.0763659137E-01 + progress = 0.027976 +RE_012 = 6.1561204149E-01 - progress =-0.013125 +RE_013 = 4.4296776457E-01 + progress = 0.280443 +RE_014 = 3.8926447882E-01 + progress = 0.121235 +RE_015 = 3.5186881129E-01 + progress = 0.096068 +RE_016 = 3.1386030780E-01 + progress = 0.108019 +RE_017 = 2.9641724930E-01 + progress = 0.055576 +RE_018 = 2.6178657300E-01 + progress = 0.116831 +RE_019 = 2.5831636426E-01 + progress = 0.013256 +RE_020 = 2.4314034669E-01 + progress = 0.058750 +RE_021 = 2.2774390938E-01 + progress = 0.063323 +RE_022 = 1.9855316814E-01 + progress = 0.128174 +RE_023 = 1.8788355690E-01 + progress = 0.053737 +RE_024 = 1.7835726693E-01 + progress = 0.050703 +RE_025 = 1.5664418714E-01 + progress = 0.121739 +RE_026 = 1.3174864906E-01 + progress = 0.158930 +RE_027 = 1.2754178398E-01 + progress = 0.031931 +RE_028 = 8.3051260176E-02 + progress = 0.348831 +RE_029 = 8.0020116661E-02 + progress = 0.036497 +RE_030 = 8.0952045672E-02 - progress =-0.011646 +RE_031 = 7.8891779069E-02 + progress = 0.025450 +RE_032 = 7.5701880116E-02 + progress = 0.040434 +RE_033 = 7.6733927027E-02 - progress =-0.013633 +RE_034 = 7.8141785114E-02 - progress =-0.018347 +RE_035 = 7.2905511847E-02 + progress = 0.067010 +RE_036 = 7.1595032040E-02 + progress = 0.017975 +RE_037 = 6.4968926236E-02 + progress = 0.092550 +RE_038 = 5.9426508186E-02 + progress = 0.085309 +RE_039 = 5.5528277828E-02 + progress = 0.065597 +RE_040 = 5.4962287491E-02 + progress = 0.010193 +RE_041 = 5.5381734574E-02 - progress =-0.007632 +RE_042 = 5.6066973691E-02 - progress =-0.012373 +RE_043 = 4.9376215427E-02 + progress = 0.119335 +RE_044 = 4.1269864002E-02 + progress = 0.164175 +RE_045 = 3.3595769210E-02 + progress = 0.185949 +RE_046 = 3.2595668707E-02 + progress = 0.029769 +RE_047 = 3.2422250121E-02 + progress = 0.005320 +RE_048 = 3.1474694146E-02 + progress = 0.029225 +RE_049 = 2.8319691940E-02 + progress = 0.100239 +RE_050 = 2.5320636788E-02 + progress = 0.105900 +RE_051 = 2.1075313742E-02 + progress = 0.167663 +RE_052 = 1.7319640285E-02 + progress = 0.178202 +RE_053 = 1.7258497367E-02 + progress = 0.003530 +RE_054 = 1.4402177886E-02 + progress = 0.165502 +RE_055 = 1.4357620457E-02 + progress = 0.003094 +RE_056 = 1.3168742148E-02 + progress = 0.082805 +RE_057 = 1.1867608372E-02 + progress = 0.098805 +RE_058 = 1.1830361864E-02 + progress = 0.003139 +RE_059 = 9.6961628109E-03 + progress = 0.180400 +RE_060 = 9.6436764812E-03 + progress = 0.005413 +RE_061 = 9.4779390372E-03 + progress = 0.017186 +RE_062 = 9.5945824167E-03 - progress =-0.012307 +RE_063 = 9.6306216047E-03 - progress =-0.003756 +RE_064 = 6.4007773183E-03 + progress = 0.335372 +RE_065 = 6.1559071299E-03 + progress = 0.038256 +RE_066 = 4.3492534882E-03 + progress = 0.293483 +RE_067 = 4.3512651590E-03 - progress =-0.000463 +RE_068 = 1.5985671346E-03 + progress = 0.632620 +RE_069 = 1.3244767611E-03 + progress = 0.171460 +RE_070 = 1.1427792455E-03 + progress = 0.137184 +RE_071 = 9.9288947538E-04 + progress = 0.131162 +RE_072 = 9.2490539533E-04 + progress = 0.068471 +RE_073 = 8.2771043090E-04 + progress = 0.105086 +RE_074 = 7.7013514055E-04 + progress = 0.069560 +RE_075 = 7.0185294653E-04 + progress = 0.088663 +RE_076 = 6.4197931239E-04 + progress = 0.085308 +RE_077 = 6.3859221882E-04 + progress = 0.005276 +RE_078 = 6.2585271637E-04 + progress = 0.019949 +RE_079 = 6.0722192407E-04 + progress = 0.029769 +RE_080 = 5.7900097246E-04 + progress = 0.046476 +RE_081 = 5.4903187354E-04 + progress = 0.051760 +RE_082 = 5.0475239099E-04 + progress = 0.080650 +RE_083 = 4.6039966209E-04 + progress = 0.087870 +RE_084 = 3.7346785079E-04 + progress = 0.188818 +RE_085 = 3.6510990890E-04 + progress = 0.022379 +RE_086 = 3.6644465249E-04 - progress =-0.003656 +RE_087 = 3.3886856945E-04 + progress = 0.075253 +RE_088 = 3.1147454852E-04 + progress = 0.080840 +RE_089 = 2.7791392292E-04 + progress = 0.107748 +RE_090 = 2.4888372105E-04 + progress = 0.104458 +RE_091 = 2.2441188106E-04 + progress = 0.098326 +RE_092 = 2.2093214241E-04 + progress = 0.015506 +RE_093 = 2.0108589894E-04 + progress = 0.089830 +RE_094 = 1.6564242995E-04 + progress = 0.176260 +RE_095 = 1.3195380877E-04 + progress = 0.203382 +RE_096 = 1.1310572962E-04 + progress = 0.142838 +RE_097 = 1.0180671595E-04 + progress = 0.099898 +RE_098 = 1.0203922855E-04 - progress =-0.002284 +RE_099 = 1.0535141380E-04 - progress =-0.032460 +RE_100 = 7.1734078826E-05 + progress = 0.319097 +RE_101 = 5.9648902739E-05 + progress = 0.168472 +RE_102 = 5.4176896830E-05 + progress = 0.091737 +RE_103 = 4.4968322363E-05 + progress = 0.169972 +RE_104 = 4.2597725113E-05 + progress = 0.052717 +RE_105 = 3.2277845584E-05 + progress = 0.242264 +RE_106 = 2.6413548576E-05 + progress = 0.181682 +RE_107 = 2.6993531319E-05 - progress =-0.021958 +RE_108 = 2.7894478287E-05 - progress =-0.033376 +RE_109 = 2.8563005245E-05 - progress =-0.023966 +RE_110 = 2.8939377500E-05 - progress =-0.013177 +RE_111 = 2.7728214579E-05 -+ progress = 0.041852 +RE_112 = 2.5900572554E-05 + progress = 0.065913 +RE_113 = 2.5317126051E-05 + progress = 0.022526 +RE_114 = 2.5186292249E-05 + progress = 0.005168 +RE_115 = 2.1862700107E-05 + progress = 0.131960 +RE_116 = 1.0427190396E-05 + progress = 0.523060 +RE_117 = 7.9081428822E-06 + progress = 0.241584 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 117 +Total number of matrix-vector products: 117 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.2206 +--Everything below is processor times-- +Total time: 0.2065 + Initialization time: 0.1245 + init interaction: 0.0000 + init Dmatrix: 0.0026 + FFT setup: 0.1213 + make particle: 0.0001 + Internal fields: 0.0813 + one solution: 0.0813 + matvec products: 0.0768 + incident beam: 0.0003 + init solver: 0.0006 + one iteration: 0.0008 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.74/CrossSec-Y new file mode 100644 index 00000000..d9e205e7 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 7.457216307e-25 +Qext = 4.073903187e-29 +Cabs = 6.726074131e-25 +Qabs = 3.674477675e-29 +Cenh = 7.4572163070E-25 +Crad = 7.3114217617E-26 + +EELS and Cathodoluminescence + +Peels = 1.4357867587E-03 +Pcl = 1.4077159788E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.74/log new file mode 100644 index 00000000..ab0be268 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.74/log @@ -0,0 +1,131 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.74 -grid 10 -lambda 331.5085519347894 -m 0.17 0.83 ' +lambda: 331.5085519 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 0.17+0.83i +Dipoles/lambda: 22.1006 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.446749077 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:-921.527676+363.7536046i +x_0 = E_inc +RE_000 = 8.3999096159E-01 +RE_001 = 8.8596966871E-01 - progress =-0.054737 +RE_002 = 7.4616577018E-01 + progress = 0.157798 +RE_003 = 6.1219728178E-01 + progress = 0.179543 +RE_004 = 5.8674677834E-01 + progress = 0.041572 +RE_005 = 5.8487745361E-01 + progress = 0.003186 +RE_006 = 4.2169121587E-01 + progress = 0.279009 +RE_007 = 4.2629697764E-01 - progress =-0.010922 +RE_008 = 3.0025721127E-01 + progress = 0.295662 +RE_009 = 2.5828625209E-01 + progress = 0.139783 +RE_010 = 2.0579562008E-01 + progress = 0.203227 +RE_011 = 1.8388928822E-01 + progress = 0.106447 +RE_012 = 1.1695687165E-01 + progress = 0.363982 +RE_013 = 1.0566314467E-01 + progress = 0.096563 +RE_014 = 9.3188401873E-02 + progress = 0.118061 +RE_015 = 8.6092405648E-02 + progress = 0.076147 +RE_016 = 7.7338948152E-02 + progress = 0.101675 +RE_017 = 6.5621650903E-02 + progress = 0.151506 +RE_018 = 5.8083447975E-02 + progress = 0.114874 +RE_019 = 5.4042892652E-02 + progress = 0.069565 +RE_020 = 4.6468404188E-02 + progress = 0.140157 +RE_021 = 4.2833314770E-02 + progress = 0.078227 +RE_022 = 4.0399623364E-02 + progress = 0.056818 +RE_023 = 3.5893125388E-02 + progress = 0.111548 +RE_024 = 2.7109817731E-02 + progress = 0.244707 +RE_025 = 2.4449587864E-02 + progress = 0.098128 +RE_026 = 2.0164973510E-02 + progress = 0.175243 +RE_027 = 1.5172646366E-02 + progress = 0.247574 +RE_028 = 1.1392963992E-02 + progress = 0.249112 +RE_029 = 1.1892775116E-02 - progress =-0.043870 +RE_030 = 9.8550186393E-03 + progress = 0.171344 +RE_031 = 1.0240483130E-02 - progress =-0.039114 +RE_032 = 1.0696705612E-02 - progress =-0.044551 +RE_033 = 7.1781509143E-03 + progress = 0.328938 +RE_034 = 4.8579384508E-03 + progress = 0.323233 +RE_035 = 3.9845481230E-03 + progress = 0.179786 +RE_036 = 4.0064934524E-03 - progress =-0.005508 +RE_037 = 2.9635516079E-03 + progress = 0.260313 +RE_038 = 2.8244222422E-03 + progress = 0.046947 +RE_039 = 2.6013965768E-03 + progress = 0.078963 +RE_040 = 2.5224765371E-03 + progress = 0.030338 +RE_041 = 2.5342443648E-03 - progress =-0.004665 +RE_042 = 1.1969093867E-03 + progress = 0.527706 +RE_043 = 1.0623802759E-03 + progress = 0.112397 +RE_044 = 9.5267805999E-04 + progress = 0.103261 +RE_045 = 9.3706965822E-04 + progress = 0.016384 +RE_046 = 9.3376204315E-04 + progress = 0.003530 +RE_047 = 5.4749779708E-04 + progress = 0.413665 +RE_048 = 4.8974396408E-04 + progress = 0.105487 +RE_049 = 3.6133166059E-04 + progress = 0.262203 +RE_050 = 3.3818483249E-04 + progress = 0.064060 +RE_051 = 2.4212741917E-04 + progress = 0.284038 +RE_052 = 2.0931096552E-04 + progress = 0.135534 +RE_053 = 1.8810671214E-04 + progress = 0.101305 +RE_054 = 1.3558880587E-04 + progress = 0.279192 +RE_055 = 1.2405506758E-04 + progress = 0.085064 +RE_056 = 8.7641800950E-05 + progress = 0.293525 +RE_057 = 8.9607265883E-05 - progress =-0.022426 +RE_058 = 8.9803981417E-05 - progress =-0.002195 +RE_059 = 8.7307350016E-05 + progress = 0.027801 +RE_060 = 8.2678718757E-05 + progress = 0.053015 +RE_061 = 6.8080872190E-05 + progress = 0.176561 +RE_062 = 6.2810413005E-05 + progress = 0.077415 +RE_063 = 3.6653544558E-05 + progress = 0.416442 +RE_064 = 1.9451071876E-05 + progress = 0.469326 +RE_065 = 1.5572107793E-05 + progress = 0.199422 +RE_066 = 1.6089879048E-05 - progress =-0.033250 +RE_067 = 1.4652534142E-05 + progress = 0.089332 +RE_068 = 7.3889908517E-06 + progress = 0.495719 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 68 +Total number of matrix-vector products: 69 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1780 +--Everything below is processor times-- +Total time: 0.1744 + Initialization time: 0.1240 + init interaction: 0.0000 + init Dmatrix: 0.0022 + FFT setup: 0.1210 + make particle: 0.0001 + Internal fields: 0.0497 + one solution: 0.0497 + matvec products: 0.0460 + incident beam: 0.0004 + init solver: 0.0008 + one iteration: 0.0007 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.87/CrossSec-Y new file mode 100644 index 00000000..4c4c7834 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.87/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.088529008e-25 +Qext = 1.140970656e-29 +Cabs = 2.018944531e-25 +Qabs = 1.102956414e-29 +Cenh = 2.0885290082E-25 +Crad = 6.9584477547E-27 + +EELS and Cathodoluminescence + +Peels = 3.8861034009E-04 +Pcl = 1.2947508691E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.87/log new file mode 100644 index 00000000..b6c72e81 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.87/log @@ -0,0 +1,72 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.87 -grid 10 -lambda 320.3726057457655 -m 0.81 0.39 ' +lambda: 320.3726057 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 0.81+0.39i +Dipoles/lambda: 21.3582 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.497037146 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:-101.822407+228.988216i +x_0 = E_inc +RE_000 = 2.1518847737E-01 +RE_001 = 1.6900002627E-01 + progress = 0.214642 +RE_002 = 2.0372896908E-02 + progress = 0.879450 +RE_003 = 9.2116135171E-03 + progress = 0.547850 +RE_004 = 3.5216316684E-03 + progress = 0.617697 +RE_005 = 1.4367674634E-03 + progress = 0.592017 +RE_006 = 1.9636591533E-04 + progress = 0.863328 +RE_007 = 8.7503251774E-05 + progress = 0.554387 +RE_008 = 3.0966731768E-05 + progress = 0.646108 +RE_009 = 5.1464521843E-06 + progress = 0.833807 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 9 +Total number of matrix-vector products: 10 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1367 +--Everything below is processor times-- +Total time: 0.1354 + Initialization time: 0.1268 + init interaction: 0.0000 + init Dmatrix: 0.0027 + FFT setup: 0.1234 + make particle: 0.0001 + Internal fields: 0.0079 + one solution: 0.0079 + matvec products: 0.0069 + incident beam: 0.0004 + init solver: 0.0009 + one iteration: 0.0007 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.99/CrossSec-Y new file mode 100644 index 00000000..f3527378 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.99/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.662356092e-25 +Qext = 1.454454387e-29 +Cabs = 2.539668092e-25 +Qabs = 1.387429506e-29 +Cenh = 2.6623560923E-25 +Crad = 1.2268800047E-26 + +EELS and Cathodoluminescence + +Peels = 4.8048302822E-04 +Pcl = 2.2141854789E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.99/log new file mode 100644 index 00000000..bc4dfc9c --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.99/log @@ -0,0 +1,74 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.99 -grid 10 -lambda 310.737339407547 -m 1.13 0.62 ' +lambda: 310.7373394 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 1.13+0.62i +Dipoles/lambda: 20.7158 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.543456903 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:128.8867114+327.8760468i +x_0 = E_inc +RE_000 = 3.0578610132E-01 +RE_001 = 2.5001399468E-01 + progress = 0.182389 +RE_002 = 4.9776303423E-02 + progress = 0.800906 +RE_003 = 2.8833093413E-02 + progress = 0.420747 +RE_004 = 1.5156714363E-02 + progress = 0.474329 +RE_005 = 8.9557905590E-03 + progress = 0.409121 +RE_006 = 1.4062107995E-03 + progress = 0.842983 +RE_007 = 1.0695100237E-03 + progress = 0.239438 +RE_008 = 3.6092861670E-04 + progress = 0.662529 +RE_009 = 7.7288020755E-05 + progress = 0.785863 +RE_010 = 2.9124190398E-05 + progress = 0.623173 +RE_011 = 9.6841890403E-06 + progress = 0.667486 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 11 +Total number of matrix-vector products: 12 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1365 +--Everything below is processor times-- +Total time: 0.1338 + Initialization time: 0.1237 + init interaction: 0.0000 + init Dmatrix: 0.0018 + FFT setup: 0.1212 + make particle: 0.0001 + Internal fields: 0.0093 + one solution: 0.0093 + matvec products: 0.0083 + incident beam: 0.0005 + init solver: 0.0008 + one iteration: 0.0007 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.12/CrossSec-Y new file mode 100644 index 00000000..e237dfa9 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.263349786e-25 +Qext = 1.782779331e-29 +Cabs = 3.025402037e-25 +Qabs = 1.652787648e-29 +Cenh = 3.2633497863E-25 +Crad = 2.3794774974E-26 + +EELS and Cathodoluminescence + +Peels = 5.7036283112E-04 +Pcl = 4.1588110710E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.12/log new file mode 100644 index 00000000..a10936d4 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.12/log @@ -0,0 +1,80 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.12 -grid 10 -lambda 300.9325204456584 -m 1.34 0.96 ' +lambda: 300.9325204 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 1.34+0.96i +Dipoles/lambda: 20.0622 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.593744972 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:338.8321811+417.9588961i +x_0 = E_inc +RE_000 = 4.7207318078E-01 +RE_001 = 4.2806526185E-01 + progress = 0.093223 +RE_002 = 1.4855902469E-01 + progress = 0.652952 +RE_003 = 1.0659614491E-01 + progress = 0.282466 +RE_004 = 7.4407611626E-02 + progress = 0.301967 +RE_005 = 7.4907793283E-02 - progress =-0.006722 +RE_006 = 1.7761805920E-02 + progress = 0.762884 +RE_007 = 1.6381980912E-02 + progress = 0.077685 +RE_008 = 1.1602777690E-02 + progress = 0.291735 +RE_009 = 2.8270078510E-03 + progress = 0.756351 +RE_010 = 1.3765214337E-03 + progress = 0.513082 +RE_011 = 6.5705326547E-04 + progress = 0.522671 +RE_012 = 2.1499350129E-04 + progress = 0.672791 +RE_013 = 1.4306600702E-04 + progress = 0.334557 +RE_014 = 6.9829400180E-05 + progress = 0.511908 +RE_015 = 2.5258850648E-05 + progress = 0.638278 +RE_016 = 2.4390012151E-05 + progress = 0.034397 +RE_017 = 8.7284122160E-06 + progress = 0.642132 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 17 +Total number of matrix-vector products: 18 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1163 +--Everything below is processor times-- +Total time: 0.1148 + Initialization time: 0.1004 + init interaction: 0.0000 + init Dmatrix: 0.0026 + FFT setup: 0.0972 + make particle: 0.0001 + Internal fields: 0.0136 + one solution: 0.0136 + matvec products: 0.0124 + incident beam: 0.0004 + init solver: 0.0009 + one iteration: 0.0007 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.24/CrossSec-Y new file mode 100644 index 00000000..f13eb1bd --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.24/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.471115308e-25 +Qext = 1.896282357e-29 +Cabs = 3.179511732e-25 +Qabs = 1.73697831e-29 +Cenh = 3.4711153081E-25 +Crad = 2.9160357592E-26 + +EELS and Cathodoluminescence + +Peels = 5.8950567420E-04 +Pcl = 4.9523552912E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.24/log new file mode 100644 index 00000000..d86c4b32 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.24/log @@ -0,0 +1,84 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.24 -grid 10 -lambda 292.4155623198378 -m 1.39 1.16 ' +lambda: 292.4155623 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 1.39+1.16i +Dipoles/lambda: 19.4944 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.640164729 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:439.8793691+456.1256492i +x_0 = E_inc +RE_000 = 5.6112102840E-01 +RE_001 = 5.3283327169E-01 + progress = 0.050413 +RE_002 = 2.2308149355E-01 + progress = 0.581330 +RE_003 = 1.6740985344E-01 + progress = 0.249557 +RE_004 = 1.2669186422E-01 + progress = 0.243223 +RE_005 = 1.2615715552E-01 + progress = 0.004221 +RE_006 = 4.3037322383E-02 + progress = 0.658859 +RE_007 = 4.0636400148E-02 + progress = 0.055787 +RE_008 = 3.6195983948E-02 + progress = 0.109272 +RE_009 = 1.0332020127E-02 + progress = 0.714553 +RE_010 = 5.7142081236E-03 + progress = 0.446942 +RE_011 = 3.0319127880E-03 + progress = 0.469408 +RE_012 = 1.2878256299E-03 + progress = 0.575243 +RE_013 = 8.4774498890E-04 + progress = 0.341724 +RE_014 = 4.3663133256E-04 + progress = 0.484950 +RE_015 = 2.9073281373E-04 + progress = 0.334146 +RE_016 = 2.8573576448E-04 + progress = 0.017188 +RE_017 = 8.3073243705E-05 + progress = 0.709266 +RE_018 = 8.4422524850E-05 - progress =-0.016242 +RE_019 = 6.0174007757E-05 + progress = 0.287228 +RE_020 = 1.9569007682E-05 + progress = 0.674793 +RE_021 = 7.5689490697E-06 + progress = 0.613218 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 21 +Total number of matrix-vector products: 22 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1354 +--Everything below is processor times-- +Total time: 0.1318 + Initialization time: 0.1126 + init interaction: 0.0000 + init Dmatrix: 0.0026 + FFT setup: 0.1093 + make particle: 0.0001 + Internal fields: 0.0185 + one solution: 0.0185 + matvec products: 0.0165 + incident beam: 0.0005 + init solver: 0.0009 + one iteration: 0.0007 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.36/CrossSec-Y new file mode 100644 index 00000000..988340a2 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.36/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.461645826e-25 +Qext = 1.891109146e-29 +Cabs = 3.155526648e-25 +Qabs = 1.723875175e-29 +Cenh = 3.4616458264E-25 +Crad = 3.0611917860E-26 + +EELS and Cathodoluminescence + +Peels = 5.7171679140E-04 +Pcl = 5.0557880082E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.36/log new file mode 100644 index 00000000..8320c976 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.36/log @@ -0,0 +1,87 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.36 -grid 10 -lambda 284.36742757709 -m 1.41 1.26 ' +lambda: 284.3674276 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 1.41+1.26i +Dipoles/lambda: 18.9578 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.686584485 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:490.1615959+467.089719i +x_0 = E_inc +RE_000 = 6.0472607644E-01 +RE_001 = 5.9024216881E-01 + progress = 0.023951 +RE_002 = 2.6708310313E-01 + progress = 0.547503 +RE_003 = 2.0231477700E-01 + progress = 0.242503 +RE_004 = 1.5919614107E-01 + progress = 0.213126 +RE_005 = 1.5172980248E-01 + progress = 0.046900 +RE_006 = 6.1734012608E-02 + progress = 0.593132 +RE_007 = 5.7620652090E-02 + progress = 0.066630 +RE_008 = 5.4855920323E-02 + progress = 0.047982 +RE_009 = 1.7950839105E-02 + progress = 0.672764 +RE_010 = 1.0827104827E-02 + progress = 0.396847 +RE_011 = 5.8230684885E-03 + progress = 0.462177 +RE_012 = 3.0403998344E-03 + progress = 0.477870 +RE_013 = 1.8533817957E-03 + progress = 0.390415 +RE_014 = 9.5111918998E-04 + progress = 0.486820 +RE_015 = 8.2641728777E-04 + progress = 0.131111 +RE_016 = 8.0154001605E-04 + progress = 0.030103 +RE_017 = 2.1651508147E-04 + progress = 0.729876 +RE_018 = 2.3077832362E-04 - progress =-0.065876 +RE_019 = 2.3160358256E-04 - progress =-0.003576 +RE_020 = 6.4476451890E-05 + progress = 0.721609 +RE_021 = 2.9098849597E-05 + progress = 0.548690 +RE_022 = 2.3443342759E-05 + progress = 0.194355 +RE_023 = 1.5935518650E-05 + progress = 0.320254 +RE_024 = 4.6551446215E-06 + progress = 0.707876 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 24 +Total number of matrix-vector products: 25 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1473 +--Everything below is processor times-- +Total time: 0.1453 + Initialization time: 0.1267 + init interaction: 0.0000 + init Dmatrix: 0.0026 + FFT setup: 0.1234 + make particle: 0.0001 + Internal fields: 0.0182 + one solution: 0.0182 + matvec products: 0.0167 + incident beam: 0.0005 + init solver: 0.0008 + one iteration: 0.0004 + matvec products: 0.0004 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.49/CrossSec-Y new file mode 100644 index 00000000..628c4b94 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.49/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.408311433e-25 +Qext = 1.861972382e-29 +Cabs = 3.102655442e-25 +Qabs = 1.694991452e-29 +Cenh = 3.4083114327E-25 +Crad = 3.0565599086E-26 + +EELS and Cathodoluminescence + +Peels = 5.4661020526E-04 +Pcl = 4.9019782141E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.49/log new file mode 100644 index 00000000..8f814ee0 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.49/log @@ -0,0 +1,88 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.49 -grid 10 -lambda 276.1340722129426 -m 1.41 1.33 ' +lambda: 276.1340722 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 1.41+1.33i +Dipoles/lambda: 18.4089 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.736872554 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:523.2757765+477.3532934i +x_0 = E_inc +RE_000 = 6.3813202112E-01 +RE_001 = 6.3686419387E-01 + progress = 0.001987 +RE_002 = 3.0393783630E-01 + progress = 0.522759 +RE_003 = 2.2956061723E-01 + progress = 0.244712 +RE_004 = 1.8655382120E-01 + progress = 0.187344 +RE_005 = 1.6924710200E-01 + progress = 0.092771 +RE_006 = 7.7746787583E-02 + progress = 0.540631 +RE_007 = 6.9605910995E-02 + progress = 0.104710 +RE_008 = 6.8385258810E-02 + progress = 0.017537 +RE_009 = 2.6117429641E-02 + progress = 0.618084 +RE_010 = 1.6958760389E-02 + progress = 0.350673 +RE_011 = 9.2087246353E-03 + progress = 0.456993 +RE_012 = 5.8660850640E-03 + progress = 0.362986 +RE_013 = 3.1298137976E-03 + progress = 0.466456 +RE_014 = 1.6214454043E-03 + progress = 0.481936 +RE_015 = 1.4029914531E-03 + progress = 0.134728 +RE_016 = 1.3064946042E-03 + progress = 0.068779 +RE_017 = 4.5126012320E-04 + progress = 0.654602 +RE_018 = 4.0613940521E-04 + progress = 0.099988 +RE_019 = 3.7052624601E-04 + progress = 0.087687 +RE_020 = 1.5751329175E-04 + progress = 0.574893 +RE_021 = 9.3270969492E-05 + progress = 0.407853 +RE_022 = 9.3530207115E-05 - progress =-0.002779 +RE_023 = 6.3280941438E-05 + progress = 0.323417 +RE_024 = 1.2667335653E-05 + progress = 0.799824 +RE_025 = 8.2833147661E-06 + progress = 0.346089 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 25 +Total number of matrix-vector products: 26 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1461 +--Everything below is processor times-- +Total time: 0.1438 + Initialization time: 0.1239 + init interaction: 0.0000 + init Dmatrix: 0.0027 + FFT setup: 0.1206 + make particle: 0.0001 + Internal fields: 0.0192 + one solution: 0.0192 + matvec products: 0.0176 + incident beam: 0.0005 + init solver: 0.0009 + one iteration: 0.0007 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.61/CrossSec-Y new file mode 100644 index 00000000..c3644120 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.61/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.374937307e-25 +Qext = 1.843739981e-29 +Cabs = 3.078568511e-25 +Qabs = 1.681832678e-29 +Cenh = 3.3749373073E-25 +Crad = 2.9636879656E-26 + +EELS and Cathodoluminescence + +Peels = 5.2716866743E-04 +Pcl = 4.6293109865E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.61/log new file mode 100644 index 00000000..edb35288 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.61/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.61 -grid 10 -lambda 268.9462004850569 -m 1.38 1.37 ' +lambda: 268.9462005 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 1.38+1.37i +Dipoles/lambda: 17.9297 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.783292311 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:539.4929607+496.5054811i +x_0 = E_inc +RE_000 = 6.6554694938E-01 +RE_001 = 6.7564987329E-01 - progress =-0.015180 +RE_002 = 3.3407847598E-01 + progress = 0.505545 +RE_003 = 2.4949313909E-01 + progress = 0.253190 +RE_004 = 2.0832022102E-01 + progress = 0.165026 +RE_005 = 1.8098518443E-01 + progress = 0.131216 +RE_006 = 8.9914397447E-02 + progress = 0.503195 +RE_007 = 7.4770779523E-02 + progress = 0.168423 +RE_008 = 7.2750935509E-02 + progress = 0.027014 +RE_009 = 3.2809807056E-02 + progress = 0.549012 +RE_010 = 2.2772996955E-02 + progress = 0.305909 +RE_011 = 1.2821912139E-02 + progress = 0.436969 +RE_012 = 9.4604783877E-03 + progress = 0.262163 +RE_013 = 4.2363810544E-03 + progress = 0.552202 +RE_014 = 2.2673602049E-03 + progress = 0.464788 +RE_015 = 1.8196911596E-03 + progress = 0.197441 +RE_016 = 1.5580467576E-03 + progress = 0.143785 +RE_017 = 9.6547440137E-04 + progress = 0.380330 +RE_018 = 5.7992556560E-04 + progress = 0.399336 +RE_019 = 4.7390696306E-04 + progress = 0.182814 +RE_020 = 3.0389429325E-04 + progress = 0.358747 +RE_021 = 2.8425990439E-04 + progress = 0.064609 +RE_022 = 8.3108357866E-05 + progress = 0.707632 +RE_023 = 6.7053457656E-05 + progress = 0.193180 +RE_024 = 2.2315620510E-05 + progress = 0.667197 +RE_025 = 1.6192792953E-05 + progress = 0.274374 +RE_026 = 1.6740826233E-05 - progress =-0.033844 +RE_027 = 9.1055195801E-06 + progress = 0.456089 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1487 +--Everything below is processor times-- +Total time: 0.1465 + Initialization time: 0.1224 + init interaction: 0.0000 + init Dmatrix: 0.0026 + FFT setup: 0.1191 + make particle: 0.0001 + Internal fields: 0.0234 + one solution: 0.0234 + matvec products: 0.0212 + incident beam: 0.0005 + init solver: 0.0009 + one iteration: 0.0007 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.74/CrossSec-Y new file mode 100644 index 00000000..bb67fec9 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.306605584e-25 +Qext = 1.806410123e-29 +Cabs = 3.026063021e-25 +Qabs = 1.653148746e-29 +Cenh = 3.3066055839E-25 +Crad = 2.8054256248E-26 + +EELS and Cathodoluminescence + +Peels = 5.0232970250E-04 +Pcl = 4.2619193120E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.74/log new file mode 100644 index 00000000..a89c3ad1 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.74/log @@ -0,0 +1,91 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.74 -grid 10 -lambda 261.57003886837816 -m 1.35 1.39 ' +lambda: 261.5700389 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 1.35+1.39i +Dipoles/lambda: 17.438 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.83358038 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:546.9582058+513.7220388i +x_0 = E_inc +RE_000 = 6.8639610953E-01 +RE_001 = 7.0517108231E-01 - progress =-0.027353 +RE_002 = 3.5843143457E-01 + progress = 0.491710 +RE_003 = 2.6408969640E-01 + progress = 0.263207 +RE_004 = 2.2666149938E-01 + progress = 0.141725 +RE_005 = 1.8972393816E-01 + progress = 0.162964 +RE_006 = 9.9880413360E-02 + progress = 0.473549 +RE_007 = 7.3960359882E-02 + progress = 0.259511 +RE_008 = 6.7691226849E-02 + progress = 0.084763 +RE_009 = 3.7992734435E-02 + progress = 0.438735 +RE_010 = 2.8546235347E-02 + progress = 0.248640 +RE_011 = 1.6873651434E-02 + progress = 0.408901 +RE_012 = 1.3923525719E-02 + progress = 0.174836 +RE_013 = 5.0990352108E-03 + progress = 0.633783 +RE_014 = 2.8818410523E-03 + progress = 0.434826 +RE_015 = 2.1063810878E-03 + progress = 0.269085 +RE_016 = 1.5868147662E-03 + progress = 0.246663 +RE_017 = 1.5606014763E-03 + progress = 0.016519 +RE_018 = 7.4181727164E-04 + progress = 0.524659 +RE_019 = 6.5987946944E-04 + progress = 0.110456 +RE_020 = 4.8018364537E-04 + progress = 0.272316 +RE_021 = 4.3635951735E-04 + progress = 0.091265 +RE_022 = 9.9918674708E-05 + progress = 0.771018 +RE_023 = 7.6166544919E-05 + progress = 0.237715 +RE_024 = 3.0862848674E-05 + progress = 0.594798 +RE_025 = 2.3056928562E-05 + progress = 0.252923 +RE_026 = 2.3571399981E-05 - progress =-0.022313 +RE_027 = 1.2629620265E-05 + progress = 0.464197 +RE_028 = 6.7305351226E-06 + progress = 0.467083 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 28 +Total number of matrix-vector products: 29 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1346 +--Everything below is processor times-- +Total time: 0.1272 + Initialization time: 0.1046 + init interaction: 0.0000 + init Dmatrix: 0.0027 + FFT setup: 0.1012 + make particle: 0.0001 + Internal fields: 0.0219 + one solution: 0.0219 + matvec products: 0.0202 + incident beam: 0.0005 + init solver: 0.0008 + one iteration: 0.0007 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.86/CrossSec-Y new file mode 100644 index 00000000..5945d4e5 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.86/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.21262887e-25 +Qext = 1.755070318e-29 +Cabs = 2.950027979e-25 +Qabs = 1.611610538e-29 +Cenh = 3.2126288698E-25 +Crad = 2.6260089045E-26 + +EELS and Cathodoluminescence + +Peels = 4.7600234681E-04 +Pcl = 3.8908521710E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.86/log new file mode 100644 index 00000000..aca938b5 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.86/log @@ -0,0 +1,91 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.86 -grid 10 -lambda 255.11151939014658 -m 1.33 1.39 ' +lambda: 255.1115194 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 1.33+1.39i +Dipoles/lambda: 17.0074 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.880000137 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:545.2376584+524.3436589i +x_0 = E_inc +RE_000 = 6.9659744440E-01 +RE_001 = 7.1892367333E-01 - progress =-0.032050 +RE_002 = 3.7192144607E-01 + progress = 0.482669 +RE_003 = 2.7087341165E-01 + progress = 0.271692 +RE_004 = 2.3822945657E-01 + progress = 0.120514 +RE_005 = 1.9420894858E-01 + progress = 0.184782 +RE_006 = 1.0549480929E-01 + progress = 0.456797 +RE_007 = 7.0573488779E-02 + progress = 0.331024 +RE_008 = 5.9962143981E-02 + progress = 0.150359 +RE_009 = 3.9771854849E-02 + progress = 0.336717 +RE_010 = 3.2053044165E-02 + progress = 0.194077 +RE_011 = 1.8029756293E-02 + progress = 0.437503 +RE_012 = 1.5788694725E-02 + progress = 0.124298 +RE_013 = 5.4467862950E-03 + progress = 0.655020 +RE_014 = 3.2603199870E-03 + progress = 0.401423 +RE_015 = 2.1730302829E-03 + progress = 0.333492 +RE_016 = 1.4880502495E-03 + progress = 0.315219 +RE_017 = 1.2438045830E-03 + progress = 0.164138 +RE_018 = 9.3451509254E-04 + progress = 0.248664 +RE_019 = 8.6296850523E-04 + progress = 0.076560 +RE_020 = 5.2175932194E-04 + progress = 0.395390 +RE_021 = 3.6645658020E-04 + progress = 0.297652 +RE_022 = 9.2823243212E-05 + progress = 0.746701 +RE_023 = 6.1903398681E-05 + progress = 0.333105 +RE_024 = 3.0594471597E-05 + progress = 0.505771 +RE_025 = 2.4278839133E-05 + progress = 0.206431 +RE_026 = 2.1766812815E-05 + progress = 0.103466 +RE_027 = 1.2292218161E-05 + progress = 0.435277 +RE_028 = 7.7484459700E-06 + progress = 0.369646 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 28 +Total number of matrix-vector products: 29 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1565 +--Everything below is processor times-- +Total time: 0.1490 + Initialization time: 0.1250 + init interaction: 0.0000 + init Dmatrix: 0.0028 + FFT setup: 0.1211 + make particle: 0.0001 + Internal fields: 0.0232 + one solution: 0.0232 + matvec products: 0.0211 + incident beam: 0.0005 + init solver: 0.0008 + one iteration: 0.0007 + matvec products: 0.0006 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.98/CrossSec-Y new file mode 100644 index 00000000..05a0e09f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.98/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.121917971e-25 +Qext = 1.705514639e-29 +Cabs = 2.875870596e-25 +Qabs = 1.571098102e-29 +Cenh = 3.1219179715E-25 +Crad = 2.4604737528E-26 + +EELS and Cathodoluminescence + +Peels = 4.5141600235E-04 +Pcl = 3.5577399390E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.98/log new file mode 100644 index 00000000..1f38e420 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.98/log @@ -0,0 +1,91 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.98 -grid 10 -lambda 248.96425386267316 -m 1.31 1.39 ' +lambda: 248.9642539 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 1.31+1.39i +Dipoles/lambda: 16.5976 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.926419893 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:543.5067362+535.277568i +x_0 = E_inc +RE_000 = 7.0696845775E-01 +RE_001 = 7.2959428563E-01 - progress =-0.032004 +RE_002 = 3.8513018488E-01 + progress = 0.472131 +RE_003 = 2.7799912057E-01 + progress = 0.278168 +RE_004 = 2.5083967801E-01 + progress = 0.097696 +RE_005 = 2.0057341292E-01 + progress = 0.200392 +RE_006 = 1.1134823756E-01 + progress = 0.444850 +RE_007 = 7.0818187802E-02 + progress = 0.363994 +RE_008 = 5.6974999368E-02 + progress = 0.195475 +RE_009 = 4.1087346491E-02 + progress = 0.278853 +RE_010 = 3.4565658893E-02 + progress = 0.158727 +RE_011 = 1.6855136013E-02 + progress = 0.512373 +RE_012 = 1.5169638489E-02 + progress = 0.099999 +RE_013 = 5.8757343764E-03 + progress = 0.612665 +RE_014 = 3.6958118342E-03 + progress = 0.371004 +RE_015 = 2.2645845732E-03 + progress = 0.387257 +RE_016 = 1.5098282975E-03 + progress = 0.333287 +RE_017 = 1.1386793664E-03 + progress = 0.245822 +RE_018 = 7.8268024336E-04 + progress = 0.312642 +RE_019 = 6.0228246569E-04 + progress = 0.230487 +RE_020 = 4.4739909283E-04 + progress = 0.257161 +RE_021 = 3.4018793490E-04 + progress = 0.239632 +RE_022 = 1.0057206931E-04 + progress = 0.704363 +RE_023 = 6.0029004102E-05 + progress = 0.403125 +RE_024 = 3.3699918456E-05 + progress = 0.438606 +RE_025 = 2.6955485865E-05 + progress = 0.200132 +RE_026 = 2.0300106446E-05 + progress = 0.246903 +RE_027 = 1.1049350708E-05 + progress = 0.455700 +RE_028 = 8.0987876910E-06 + progress = 0.267035 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 28 +Total number of matrix-vector products: 29 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1466 +--Everything below is processor times-- +Total time: 0.1379 + Initialization time: 0.1141 + init interaction: 0.0000 + init Dmatrix: 0.0026 + FFT setup: 0.1108 + make particle: 0.0001 + Internal fields: 0.0231 + one solution: 0.0231 + matvec products: 0.0210 + incident beam: 0.0004 + init solver: 0.0005 + one iteration: 0.0007 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/5.11/CrossSec-Y new file mode 100644 index 00000000..e3e9b95d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/5.11/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.997013346e-25 +Qext = 1.637278808e-29 +Cabs = 2.769456559e-25 +Qabs = 1.512963744e-29 +Cenh = 2.9970133463E-25 +Crad = 2.2755678759E-26 + +EELS and Cathodoluminescence + +Peels = 4.2233063190E-04 +Pcl = 3.2066657967E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/5.11/log new file mode 100644 index 00000000..12c9f669 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/10/5.11/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/5.11 -grid 10 -lambda 242.63052529082435 -m 1.3 1.38 ' +lambda: 242.6305253 +shape: sphere; diameter:150 +box dimensions: 10x10x10 +refractive index: 1.3+1.38i +Dipoles/lambda: 16.1754 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 552 +Volume-equivalent size parameter: 1.976707963 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 20x20x20 +Memory usage for MatVec matrices: 0.3 MB +Total memory usage: 0.6 MB + +here we go, calc Y + +CoupleConstant:537.0093389+539.9533306i +x_0 = E_inc +RE_000 = 7.1041832182E-01 +RE_001 = 7.2813629350E-01 - progress =-0.024940 +RE_002 = 3.9152479904E-01 + progress = 0.462292 +RE_003 = 2.8111693358E-01 + progress = 0.281995 +RE_004 = 2.6065083813E-01 + progress = 0.072803 +RE_005 = 2.0490983503E-01 + progress = 0.213853 +RE_006 = 1.1406138879E-01 + progress = 0.443358 +RE_007 = 7.2356127252E-02 + progress = 0.365639 +RE_008 = 5.6197076105E-02 + progress = 0.223327 +RE_009 = 4.1470592326E-02 + progress = 0.262051 +RE_010 = 3.5023061394E-02 + progress = 0.155472 +RE_011 = 1.5128775498E-02 + progress = 0.568034 +RE_012 = 1.4274343748E-02 + progress = 0.056477 +RE_013 = 6.2034033218E-03 + progress = 0.565416 +RE_014 = 3.9739787594E-03 + progress = 0.359387 +RE_015 = 2.2695160945E-03 + progress = 0.428906 +RE_016 = 1.5356420133E-03 + progress = 0.323361 +RE_017 = 1.1050680389E-03 + progress = 0.280387 +RE_018 = 6.9609031615E-04 + progress = 0.370093 +RE_019 = 4.6339543383E-04 + progress = 0.334288 +RE_020 = 2.8664424915E-04 + progress = 0.381426 +RE_021 = 2.3937324294E-04 + progress = 0.164912 +RE_022 = 1.0678332612E-04 + progress = 0.553905 +RE_023 = 6.2438347401E-05 + progress = 0.415280 +RE_024 = 4.4697445667E-05 + progress = 0.284135 +RE_025 = 2.9327862225E-05 + progress = 0.343858 +RE_026 = 1.7288253758E-05 + progress = 0.410518 +RE_027 = 8.6933126492E-06 + progress = 0.497155 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1555 +--Everything below is processor times-- +Total time: 0.1504 + Initialization time: 0.1282 + init interaction: 0.0000 + init Dmatrix: 0.0027 + FFT setup: 0.1249 + make particle: 0.0001 + Internal fields: 0.0215 + one solution: 0.0215 + matvec products: 0.0198 + incident beam: 0.0005 + init solver: 0.0008 + one iteration: 0.0008 + matvec products: 0.0007 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.0/CrossSec-Y new file mode 100644 index 00000000..bd89881f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 9.523272054e-25 +Qext = 5.182451955e-29 +Cabs = 6.4364128e-25 +Qabs = 3.502619678e-29 +Cenh = 9.5232720537E-25 +Crad = 3.0868592537E-25 + +EELS and Cathodoluminescence + +Peels = 2.2858605987E-03 +Pcl = 7.4093545811E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.0/log new file mode 100644 index 00000000..19fdcbbf --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.0/log @@ -0,0 +1,836 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.0 -grid 11 -lambda 413.2806614120375 -m 0.05 2.28 ' +lambda: 413.2806614 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 0.05+2.28i +Dipoles/lambda: 30.3072 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.162747197 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:1170.717726+40.33407235i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.4816131547E-01 + progress = 0.251839 +RE_002 = 7.2304985883E-01 + progress = 0.033564 +RE_003 = 7.3265286435E-01 - progress =-0.013281 +RE_004 = 7.3768934633E-01 - progress =-0.006874 +RE_005 = 7.1354819470E-01 + progress = 0.032725 +RE_006 = 6.7462833601E-01 + progress = 0.054544 +RE_007 = 6.0059969730E-01 + progress = 0.109732 +RE_008 = 5.1939837051E-01 + progress = 0.135200 +RE_009 = 5.0000612991E-01 + progress = 0.037336 +RE_010 = 4.5837978087E-01 + progress = 0.083252 +RE_011 = 4.1145037008E-01 + progress = 0.102381 +RE_012 = 3.7103135569E-01 + progress = 0.098235 +RE_013 = 3.6674811179E-01 + progress = 0.011544 +RE_014 = 3.3460641603E-01 + progress = 0.087640 +RE_015 = 3.3084341536E-01 + progress = 0.011246 +RE_016 = 3.2281694154E-01 + progress = 0.024261 +RE_017 = 3.2281037241E-01 + progress = 0.000020 +RE_018 = 3.1880897627E-01 + progress = 0.012396 +RE_019 = 3.1611373034E-01 + progress = 0.008454 +RE_020 = 3.0351039506E-01 + progress = 0.039870 +RE_021 = 3.0056150847E-01 + progress = 0.009716 +RE_022 = 2.9422906772E-01 + progress = 0.021069 +RE_023 = 2.9495284264E-01 - progress =-0.002460 +RE_024 = 2.9304145765E-01 + progress = 0.006480 +RE_025 = 2.8932035257E-01 + progress = 0.012698 +RE_026 = 2.8427216143E-01 + progress = 0.017448 +RE_027 = 2.7786381816E-01 + progress = 0.022543 +RE_028 = 2.6036021145E-01 + progress = 0.062993 +RE_029 = 2.5599259887E-01 + progress = 0.016775 +RE_030 = 2.5828917663E-01 - progress =-0.008971 +RE_031 = 2.6089202871E-01 - progress =-0.010077 +RE_032 = 2.5283409651E-01 + progress = 0.030886 +RE_033 = 2.5014880451E-01 + progress = 0.010621 +RE_034 = 2.4903522638E-01 + progress = 0.004452 +RE_035 = 2.4805744614E-01 + progress = 0.003926 +RE_036 = 2.3550457271E-01 + progress = 0.050605 +RE_037 = 2.2685626583E-01 + progress = 0.036722 +RE_038 = 2.2424421950E-01 + progress = 0.011514 +RE_039 = 2.2165714001E-01 + progress = 0.011537 +RE_040 = 2.1522553252E-01 + progress = 0.029016 +RE_041 = 2.1471962864E-01 + progress = 0.002351 +RE_042 = 2.0773151071E-01 + progress = 0.032545 +RE_043 = 2.0556459517E-01 + progress = 0.010431 +RE_044 = 2.0038765233E-01 + progress = 0.025184 +RE_045 = 1.9965763033E-01 + progress = 0.003643 +RE_046 = 1.9818737012E-01 + progress = 0.007364 +RE_047 = 1.9602251657E-01 + progress = 0.010923 +RE_048 = 1.9222050926E-01 + progress = 0.019396 +RE_049 = 1.9244007436E-01 - progress =-0.001142 +RE_050 = 1.9308290249E-01 - progress =-0.003340 +RE_051 = 1.9174166519E-01 + progress = 0.006946 +RE_052 = 1.9113854264E-01 + progress = 0.003145 +RE_053 = 1.8931969535E-01 + progress = 0.009516 +RE_054 = 1.8726227417E-01 + progress = 0.010867 +RE_055 = 1.8609420908E-01 + progress = 0.006238 +RE_056 = 1.8527821137E-01 + progress = 0.004385 +RE_057 = 1.8218036661E-01 + progress = 0.016720 +RE_058 = 1.7995284980E-01 + progress = 0.012227 +RE_059 = 1.7825171615E-01 + progress = 0.009453 +RE_060 = 1.7939532834E-01 - progress =-0.006416 +RE_061 = 1.7887581641E-01 -+ progress = 0.002896 +RE_062 = 1.7872565775E-01 -+ progress = 0.000839 +RE_063 = 1.7412654336E-01 + progress = 0.025733 +RE_064 = 1.7103056291E-01 + progress = 0.017780 +RE_065 = 1.6886281442E-01 + progress = 0.012675 +RE_066 = 1.6885640443E-01 + progress = 0.000038 +RE_067 = 1.6860428342E-01 + progress = 0.001493 +RE_068 = 1.6791573540E-01 + progress = 0.004084 +RE_069 = 1.6052452444E-01 + progress = 0.044017 +RE_070 = 1.5615493686E-01 + progress = 0.027221 +RE_071 = 1.5479025889E-01 + progress = 0.008739 +RE_072 = 1.5320539313E-01 + progress = 0.010239 +RE_073 = 1.5227525238E-01 + progress = 0.006071 +RE_074 = 1.5206689843E-01 + progress = 0.001368 +RE_075 = 1.5167575927E-01 + progress = 0.002572 +RE_076 = 1.5055578120E-01 + progress = 0.007384 +RE_077 = 1.4999929169E-01 + progress = 0.003696 +RE_078 = 1.4850311603E-01 + progress = 0.009975 +RE_079 = 1.4921565563E-01 - progress =-0.004798 +RE_080 = 1.5024634610E-01 - progress =-0.006907 +RE_081 = 1.4862413032E-01 -+ progress = 0.010797 +RE_082 = 1.4777756549E-01 + progress = 0.005696 +RE_083 = 1.4985180774E-01 - progress =-0.014036 +RE_084 = 1.5297375322E-01 - progress =-0.020834 +RE_085 = 1.5406268521E-01 - progress =-0.007118 +RE_086 = 1.5568724293E-01 - progress =-0.010545 +RE_087 = 1.5857916913E-01 - progress =-0.018575 +RE_088 = 1.6019640077E-01 - progress =-0.010198 +RE_089 = 1.5963829901E-01 -+ progress = 0.003484 +RE_090 = 1.5623073541E-01 -+ progress = 0.021346 +RE_091 = 1.5600709409E-01 -+ progress = 0.001431 +RE_092 = 1.5385868974E-01 -+ progress = 0.013771 +RE_093 = 1.5372805417E-01 -+ progress = 0.000849 +RE_094 = 1.5315516818E-01 -+ progress = 0.003727 +RE_095 = 1.5332450021E-01 - progress =-0.001106 +RE_096 = 1.5366739424E-01 - progress =-0.002236 +RE_097 = 1.5350328964E-01 -+ progress = 0.001068 +RE_098 = 1.5398271415E-01 - progress =-0.003123 +RE_099 = 1.5372486458E-01 -+ progress = 0.001675 +RE_100 = 1.5301336095E-01 -+ progress = 0.004628 +RE_101 = 1.4907524923E-01 -+ progress = 0.025737 +RE_102 = 1.4779209966E-01 -+ progress = 0.008607 +RE_103 = 1.4535938966E-01 + progress = 0.016460 +RE_104 = 1.4053247041E-01 + progress = 0.033207 +RE_105 = 1.3347457905E-01 + progress = 0.050222 +RE_106 = 1.3249650901E-01 + progress = 0.007328 +RE_107 = 1.2738104634E-01 + progress = 0.038608 +RE_108 = 1.2632957154E-01 + progress = 0.008255 +RE_109 = 1.2534882603E-01 + progress = 0.007763 +RE_110 = 1.2442232192E-01 + progress = 0.007391 +RE_111 = 1.2402929670E-01 + progress = 0.003159 +RE_112 = 1.2394377556E-01 + progress = 0.000690 +RE_113 = 1.2345003322E-01 + progress = 0.003984 +RE_114 = 1.2332032280E-01 + progress = 0.001051 +RE_115 = 1.2324756481E-01 + progress = 0.000590 +RE_116 = 1.2325620707E-01 - progress =-0.000070 +RE_117 = 1.2308123259E-01 + progress = 0.001420 +RE_118 = 1.2307177959E-01 + progress = 0.000077 +RE_119 = 1.2306617437E-01 + progress = 0.000046 +RE_120 = 1.2208362276E-01 + progress = 0.007984 +RE_121 = 1.2183311283E-01 + progress = 0.002052 +RE_122 = 1.1982537128E-01 + progress = 0.016479 +RE_123 = 1.1854979314E-01 + progress = 0.010645 +RE_124 = 1.1684969401E-01 + progress = 0.014341 +RE_125 = 1.1586266528E-01 + progress = 0.008447 +RE_126 = 1.1515834911E-01 + progress = 0.006079 +RE_127 = 1.1511823878E-01 + progress = 0.000348 +RE_128 = 1.1493615934E-01 + progress = 0.001582 +RE_129 = 1.1491918658E-01 + progress = 0.000148 +RE_130 = 1.1466666585E-01 + progress = 0.002197 +RE_131 = 1.1443037521E-01 + progress = 0.002061 +RE_132 = 1.1422234194E-01 + progress = 0.001818 +RE_133 = 1.1399248004E-01 + progress = 0.002012 +RE_134 = 1.1383911350E-01 + progress = 0.001345 +RE_135 = 1.1066908454E-01 + progress = 0.027847 +RE_136 = 1.1010574006E-01 + progress = 0.005090 +RE_137 = 1.0550496438E-01 + progress = 0.041785 +RE_138 = 1.0367674646E-01 + progress = 0.017328 +RE_139 = 1.0001352898E-01 + progress = 0.035333 +RE_140 = 1.0006269288E-01 - progress =-0.000492 +RE_141 = 9.9688083293E-02 + progress = 0.003744 +RE_142 = 9.5931341567E-02 + progress = 0.037685 +RE_143 = 9.3241669580E-02 + progress = 0.028037 +RE_144 = 8.8853849823E-02 + progress = 0.047059 +RE_145 = 8.6906055826E-02 + progress = 0.021921 +RE_146 = 8.6726219013E-02 + progress = 0.002069 +RE_147 = 8.4131809209E-02 + progress = 0.029915 +RE_148 = 8.4184579242E-02 - progress =-0.000627 +RE_149 = 8.4101238275E-02 + progress = 0.000990 +RE_150 = 8.3587781183E-02 + progress = 0.006105 +RE_151 = 8.3190895723E-02 + progress = 0.004748 +RE_152 = 8.3360276012E-02 - progress =-0.002036 +RE_153 = 8.3642173777E-02 - progress =-0.003382 +RE_154 = 8.3556630353E-02 -+ progress = 0.001023 +RE_155 = 8.3640747691E-02 - progress =-0.001007 +RE_156 = 8.3761127512E-02 - progress =-0.001439 +RE_157 = 8.4087234621E-02 - progress =-0.003893 +RE_158 = 8.4210574685E-02 - progress =-0.001467 +RE_159 = 8.4448517490E-02 - progress =-0.002826 +RE_160 = 8.4908472799E-02 - progress =-0.005447 +RE_161 = 8.5153630690E-02 - progress =-0.002887 +RE_162 = 8.5580085265E-02 - progress =-0.005008 +RE_163 = 8.5605582086E-02 - progress =-0.000298 +RE_164 = 8.6167535987E-02 - progress =-0.006564 +RE_165 = 8.6286929641E-02 - progress =-0.001386 +RE_166 = 8.6368404528E-02 - progress =-0.000944 +RE_167 = 8.6479089503E-02 - progress =-0.001282 +RE_168 = 8.6639793810E-02 - progress =-0.001858 +RE_169 = 8.6805456111E-02 - progress =-0.001912 +RE_170 = 8.6755246400E-02 -+ progress = 0.000578 +RE_171 = 8.6604696071E-02 -+ progress = 0.001735 +RE_172 = 8.6611164557E-02 - progress =-0.000075 +RE_173 = 8.6269642726E-02 -+ progress = 0.003943 +RE_174 = 8.5799210444E-02 -+ progress = 0.005453 +RE_175 = 8.5790985823E-02 -+ progress = 0.000096 +RE_176 = 8.5718819723E-02 -+ progress = 0.000841 +RE_177 = 8.5642936187E-02 -+ progress = 0.000885 +RE_178 = 8.5645054364E-02 - progress =-0.000025 +RE_179 = 8.5081693501E-02 -+ progress = 0.006578 +RE_180 = 8.3248338146E-02 -+ progress = 0.021548 +RE_181 = 7.9726265170E-02 + progress = 0.042308 +RE_182 = 7.7692422473E-02 + progress = 0.025510 +RE_183 = 7.6995037600E-02 + progress = 0.008976 +RE_184 = 7.1174124165E-02 + progress = 0.075601 +RE_185 = 7.0070909388E-02 + progress = 0.015500 +RE_186 = 6.9227065609E-02 + progress = 0.012043 +RE_187 = 6.8338994622E-02 + progress = 0.012828 +RE_188 = 6.6926772617E-02 + progress = 0.020665 +RE_189 = 6.5685511671E-02 + progress = 0.018547 +RE_190 = 6.4470167981E-02 + progress = 0.018502 +RE_191 = 6.4569314378E-02 - progress =-0.001538 +RE_192 = 6.1605477931E-02 + progress = 0.045902 +RE_193 = 5.9473545236E-02 + progress = 0.034606 +RE_194 = 5.7764053156E-02 + progress = 0.028744 +RE_195 = 5.7287287852E-02 + progress = 0.008254 +RE_196 = 5.7191437983E-02 + progress = 0.001673 +RE_197 = 5.6393004979E-02 + progress = 0.013961 +RE_198 = 5.6275882539E-02 + progress = 0.002077 +RE_199 = 5.6340309701E-02 - progress =-0.001145 +RE_200 = 5.6601645296E-02 - progress =-0.004639 +RE_201 = 5.6565263344E-02 -+ progress = 0.000643 +RE_202 = 5.6259748808E-02 + progress = 0.005401 +RE_203 = 5.6149525457E-02 + progress = 0.001959 +RE_204 = 5.6000679658E-02 + progress = 0.002651 +RE_205 = 5.1842874824E-02 + progress = 0.074246 +RE_206 = 5.1784763393E-02 + progress = 0.001121 +RE_207 = 4.5672783628E-02 + progress = 0.118027 +RE_208 = 4.4739414893E-02 + progress = 0.020436 +RE_209 = 4.4709545993E-02 + progress = 0.000668 +RE_210 = 4.4601416091E-02 + progress = 0.002418 +RE_211 = 4.4340945925E-02 + progress = 0.005840 +RE_212 = 4.4328756774E-02 + progress = 0.000275 +RE_213 = 4.4200455895E-02 + progress = 0.002894 +RE_214 = 4.4265607548E-02 - progress =-0.001474 +RE_215 = 4.4355126536E-02 - progress =-0.002022 +RE_216 = 4.4394251110E-02 - progress =-0.000882 +RE_217 = 4.4481762601E-02 - progress =-0.001971 +RE_218 = 4.4707654939E-02 - progress =-0.005078 +RE_219 = 4.4972120316E-02 - progress =-0.005915 +RE_220 = 4.5150013496E-02 - progress =-0.003956 +RE_221 = 4.4832650598E-02 -+ progress = 0.007029 +RE_222 = 4.4922076261E-02 - progress =-0.001995 +RE_223 = 4.4938493011E-02 - progress =-0.000365 +RE_224 = 4.4899334177E-02 -+ progress = 0.000871 +RE_225 = 4.4702955773E-02 -+ progress = 0.004374 +RE_226 = 4.4708274452E-02 - progress =-0.000119 +RE_227 = 4.4719365795E-02 - progress =-0.000248 +RE_228 = 4.2238143126E-02 + progress = 0.055484 +RE_229 = 4.1560181391E-02 + progress = 0.016051 +RE_230 = 3.8956873212E-02 + progress = 0.062639 +RE_231 = 3.5888701745E-02 + progress = 0.078758 +RE_232 = 3.4157741460E-02 + progress = 0.048231 +RE_233 = 3.2349820637E-02 + progress = 0.052929 +RE_234 = 2.9443191091E-02 + progress = 0.089850 +RE_235 = 2.9479767733E-02 - progress =-0.001242 +RE_236 = 2.7957868820E-02 + progress = 0.051625 +RE_237 = 2.8081858355E-02 - progress =-0.004435 +RE_238 = 2.7885577182E-02 + progress = 0.006990 +RE_239 = 2.7170881083E-02 + progress = 0.025630 +RE_240 = 2.7214296061E-02 - progress =-0.001598 +RE_241 = 2.5720877710E-02 + progress = 0.054876 +RE_242 = 2.4913383554E-02 + progress = 0.031395 +RE_243 = 2.4222726583E-02 + progress = 0.027722 +RE_244 = 2.3329935163E-02 + progress = 0.036858 +RE_245 = 2.2426354993E-02 + progress = 0.038731 +RE_246 = 2.0786128709E-02 + progress = 0.073138 +RE_247 = 1.8675863108E-02 + progress = 0.101523 +RE_248 = 1.8495773225E-02 + progress = 0.009643 +RE_249 = 1.8493998747E-02 + progress = 0.000096 +RE_250 = 1.8655774453E-02 - progress =-0.008747 +RE_251 = 1.8354532696E-02 + progress = 0.016147 +RE_252 = 1.7830482901E-02 + progress = 0.028552 +RE_253 = 1.7678282248E-02 + progress = 0.008536 +RE_254 = 1.7553739507E-02 + progress = 0.007045 +RE_255 = 1.7326326998E-02 + progress = 0.012955 +RE_256 = 1.7119441235E-02 + progress = 0.011941 +RE_257 = 1.6842837133E-02 + progress = 0.016157 +RE_258 = 1.6859466908E-02 - progress =-0.000987 +RE_259 = 1.6736556099E-02 + progress = 0.007290 +RE_260 = 1.6765586795E-02 - progress =-0.001735 +RE_261 = 1.6712207296E-02 + progress = 0.003184 +RE_262 = 1.6556264230E-02 + progress = 0.009331 +RE_263 = 1.6485593162E-02 + progress = 0.004269 +RE_264 = 1.6346653652E-02 + progress = 0.008428 +RE_265 = 1.6238646493E-02 + progress = 0.006607 +RE_266 = 1.6070162971E-02 + progress = 0.010375 +RE_267 = 1.5882541843E-02 + progress = 0.011675 +RE_268 = 1.5782574670E-02 + progress = 0.006294 +RE_269 = 1.5602988437E-02 + progress = 0.011379 +RE_270 = 1.5596940115E-02 + progress = 0.000388 +RE_271 = 1.5224587541E-02 + progress = 0.023873 +RE_272 = 1.5075863042E-02 + progress = 0.009769 +RE_273 = 1.4948244560E-02 + progress = 0.008465 +RE_274 = 1.4851482497E-02 + progress = 0.006473 +RE_275 = 1.4788562334E-02 + progress = 0.004237 +RE_276 = 1.4598706243E-02 + progress = 0.012838 +RE_277 = 1.4446290944E-02 + progress = 0.010440 +RE_278 = 1.4297192548E-02 + progress = 0.010321 +RE_279 = 1.4225616395E-02 + progress = 0.005006 +RE_280 = 1.3968666259E-02 + progress = 0.018062 +RE_281 = 1.3753051879E-02 + progress = 0.015436 +RE_282 = 1.3720216215E-02 + progress = 0.002388 +RE_283 = 1.3677063714E-02 + progress = 0.003145 +RE_284 = 1.3672422763E-02 + progress = 0.000339 +RE_285 = 1.3656263420E-02 + progress = 0.001182 +RE_286 = 1.3657665754E-02 - progress =-0.000103 +RE_287 = 1.3629415026E-02 + progress = 0.002068 +RE_288 = 1.3585498347E-02 + progress = 0.003222 +RE_289 = 1.3525594174E-02 + progress = 0.004409 +RE_290 = 1.3519016081E-02 + progress = 0.000486 +RE_291 = 1.3520985003E-02 - progress =-0.000146 +RE_292 = 1.3512953383E-02 + progress = 0.000594 +RE_293 = 1.3529166029E-02 - progress =-0.001200 +RE_294 = 1.3553086191E-02 - progress =-0.001768 +RE_295 = 1.3559194384E-02 - progress =-0.000451 +RE_296 = 1.3556435756E-02 -+ progress = 0.000203 +RE_297 = 1.3419190178E-02 + progress = 0.010124 +RE_298 = 1.3298015333E-02 + progress = 0.009030 +RE_299 = 1.3188381187E-02 + progress = 0.008244 +RE_300 = 1.3092418465E-02 + progress = 0.007276 +RE_301 = 1.3003290009E-02 + progress = 0.006808 +RE_302 = 1.2978402501E-02 + progress = 0.001914 +RE_303 = 1.2861797460E-02 + progress = 0.008985 +RE_304 = 1.2759919411E-02 + progress = 0.007921 +RE_305 = 1.2634521560E-02 + progress = 0.009827 +RE_306 = 1.2135987845E-02 + progress = 0.039458 +RE_307 = 1.2034313736E-02 + progress = 0.008378 +RE_308 = 1.1597137520E-02 + progress = 0.036327 +RE_309 = 1.1241654190E-02 + progress = 0.030653 +RE_310 = 1.0990656729E-02 + progress = 0.022327 +RE_311 = 1.0987364291E-02 + progress = 0.000300 +RE_312 = 1.0618819882E-02 + progress = 0.033543 +RE_313 = 1.0240219526E-02 + progress = 0.035654 +RE_314 = 9.9935419435E-03 + progress = 0.024089 +RE_315 = 9.6571109592E-03 + progress = 0.033665 +RE_316 = 9.4787712597E-03 + progress = 0.018467 +RE_317 = 9.4354530066E-03 + progress = 0.004570 +RE_318 = 9.4223061972E-03 + progress = 0.001393 +RE_319 = 9.3952987819E-03 + progress = 0.002866 +RE_320 = 9.3314884266E-03 + progress = 0.006792 +RE_321 = 9.1916316866E-03 + progress = 0.014988 +RE_322 = 9.0242806292E-03 + progress = 0.018207 +RE_323 = 8.9053437159E-03 + progress = 0.013180 +RE_324 = 8.8169304540E-03 + progress = 0.009928 +RE_325 = 8.7504289836E-03 + progress = 0.007542 +RE_326 = 8.7181465948E-03 + progress = 0.003689 +RE_327 = 8.6733748476E-03 + progress = 0.005135 +RE_328 = 8.6906436185E-03 - progress =-0.001991 +RE_329 = 8.7272653528E-03 - progress =-0.004214 +RE_330 = 8.7656122469E-03 - progress =-0.004394 +RE_331 = 8.7739946299E-03 - progress =-0.000956 +RE_332 = 8.6981420447E-03 -+ progress = 0.008645 +RE_333 = 8.6442922551E-03 + progress = 0.006191 +RE_334 = 8.5220961719E-03 + progress = 0.014136 +RE_335 = 8.4155533724E-03 + progress = 0.012502 +RE_336 = 8.3090159166E-03 + progress = 0.012660 +RE_337 = 8.2977768375E-03 + progress = 0.001353 +RE_338 = 8.2871316476E-03 + progress = 0.001283 +RE_339 = 8.2564033031E-03 + progress = 0.003708 +RE_340 = 8.2459678141E-03 + progress = 0.001264 +RE_341 = 8.2139601217E-03 + progress = 0.003882 +RE_342 = 8.1645511043E-03 + progress = 0.006015 +RE_343 = 8.1260905354E-03 + progress = 0.004711 +RE_344 = 7.9866778279E-03 + progress = 0.017156 +RE_345 = 7.8538982063E-03 + progress = 0.016625 +RE_346 = 7.8024564147E-03 + progress = 0.006550 +RE_347 = 7.7731254231E-03 + progress = 0.003759 +RE_348 = 7.6978752550E-03 + progress = 0.009681 +RE_349 = 7.6932353985E-03 + progress = 0.000603 +RE_350 = 7.7086641203E-03 - progress =-0.002005 +RE_351 = 7.6984298011E-03 -+ progress = 0.001328 +RE_352 = 7.6944953392E-03 -+ progress = 0.000511 +RE_353 = 7.6769426383E-03 + progress = 0.002281 +RE_354 = 7.5586547392E-03 + progress = 0.015408 +RE_355 = 7.5556058255E-03 + progress = 0.000403 +RE_356 = 7.2361560365E-03 + progress = 0.042280 +RE_357 = 6.9305265217E-03 + progress = 0.042236 +RE_358 = 6.6490061635E-03 + progress = 0.040620 +RE_359 = 6.4122677147E-03 + progress = 0.035605 +RE_360 = 6.2749206591E-03 + progress = 0.021419 +RE_361 = 6.0927466074E-03 + progress = 0.029032 +RE_362 = 5.8458139623E-03 + progress = 0.040529 +RE_363 = 5.6628878380E-03 + progress = 0.031292 +RE_364 = 5.5868595822E-03 + progress = 0.013426 +RE_365 = 5.5437109717E-03 + progress = 0.007723 +RE_366 = 5.5048136026E-03 + progress = 0.007016 +RE_367 = 5.4981492448E-03 + progress = 0.001211 +RE_368 = 5.4640012210E-03 + progress = 0.006211 +RE_369 = 5.4536659178E-03 + progress = 0.001892 +RE_370 = 5.4461762332E-03 + progress = 0.001373 +RE_371 = 5.3768664785E-03 + progress = 0.012726 +RE_372 = 5.2824073249E-03 + progress = 0.017568 +RE_373 = 5.2280234964E-03 + progress = 0.010295 +RE_374 = 5.2043466013E-03 + progress = 0.004529 +RE_375 = 5.1290366723E-03 + progress = 0.014471 +RE_376 = 5.1300876935E-03 - progress =-0.000205 +RE_377 = 5.1283301536E-03 + progress = 0.000343 +RE_378 = 4.7497518714E-03 + progress = 0.073821 +RE_379 = 4.7127804756E-03 + progress = 0.007784 +RE_380 = 4.5384049454E-03 + progress = 0.037001 +RE_381 = 4.4720340494E-03 + progress = 0.014624 +RE_382 = 4.1544269823E-03 + progress = 0.071021 +RE_383 = 4.1271598167E-03 + progress = 0.006563 +RE_384 = 4.0170698246E-03 + progress = 0.026675 +RE_385 = 3.9349619931E-03 + progress = 0.020440 +RE_386 = 3.9210944554E-03 + progress = 0.003524 +RE_387 = 3.8614404503E-03 + progress = 0.015214 +RE_388 = 3.8365377835E-03 + progress = 0.006449 +RE_389 = 3.7427736222E-03 + progress = 0.024440 +RE_390 = 3.6796635742E-03 + progress = 0.016862 +RE_391 = 3.5567203472E-03 + progress = 0.033412 +RE_392 = 3.5164486937E-03 + progress = 0.011323 +RE_393 = 3.4938976329E-03 + progress = 0.006413 +RE_394 = 3.4490410968E-03 + progress = 0.012839 +RE_395 = 3.4132644909E-03 + progress = 0.010373 +RE_396 = 3.3692076836E-03 + progress = 0.012908 +RE_397 = 3.3468856318E-03 + progress = 0.006625 +RE_398 = 3.2786893973E-03 + progress = 0.020376 +RE_399 = 3.2422343162E-03 + progress = 0.011119 +RE_400 = 3.1918653712E-03 + progress = 0.015535 +RE_401 = 3.1548891512E-03 + progress = 0.011585 +RE_402 = 3.1533616792E-03 + progress = 0.000484 +RE_403 = 3.1027631654E-03 + progress = 0.016046 +RE_404 = 3.0876293600E-03 + progress = 0.004878 +RE_405 = 3.0861428420E-03 + progress = 0.000481 +RE_406 = 2.9741859947E-03 + progress = 0.036277 +RE_407 = 2.9334998076E-03 + progress = 0.013680 +RE_408 = 2.9129711717E-03 + progress = 0.006998 +RE_409 = 2.9160924831E-03 - progress =-0.001072 +RE_410 = 2.9240436478E-03 - progress =-0.002727 +RE_411 = 2.9072069591E-03 + progress = 0.005758 +RE_412 = 2.8818936880E-03 + progress = 0.008707 +RE_413 = 2.8460590769E-03 + progress = 0.012434 +RE_414 = 2.7560022813E-03 + progress = 0.031643 +RE_415 = 2.7182412010E-03 + progress = 0.013701 +RE_416 = 2.6569043505E-03 + progress = 0.022565 +RE_417 = 2.4187858041E-03 + progress = 0.089623 +RE_418 = 2.3296015720E-03 + progress = 0.036871 +RE_419 = 2.2128907302E-03 + progress = 0.050099 +RE_420 = 2.1141166639E-03 + progress = 0.044636 +RE_421 = 2.0693276662E-03 + progress = 0.021186 +RE_422 = 2.0429611345E-03 + progress = 0.012742 +RE_423 = 1.9146601606E-03 + progress = 0.062801 +RE_424 = 1.8027846248E-03 + progress = 0.058431 +RE_425 = 1.7291910663E-03 + progress = 0.040822 +RE_426 = 1.7263408866E-03 + progress = 0.001648 +RE_427 = 1.7540302167E-03 - progress =-0.016039 +RE_428 = 1.7443961873E-03 -+ progress = 0.005493 +RE_429 = 1.7019159443E-03 + progress = 0.024352 +RE_430 = 1.7051407935E-03 - progress =-0.001895 +RE_431 = 1.6620402042E-03 + progress = 0.025277 +RE_432 = 1.6664743991E-03 - progress =-0.002668 +RE_433 = 1.6775218245E-03 - progress =-0.006629 +RE_434 = 1.6743874230E-03 -+ progress = 0.001868 +RE_435 = 1.6198703997E-03 + progress = 0.032559 +RE_436 = 1.6023696651E-03 + progress = 0.010804 +RE_437 = 1.5646327093E-03 + progress = 0.023551 +RE_438 = 1.5593733499E-03 + progress = 0.003361 +RE_439 = 1.5098811448E-03 + progress = 0.031739 +RE_440 = 1.5080140931E-03 + progress = 0.001237 +RE_441 = 1.4543780661E-03 + progress = 0.035567 +RE_442 = 1.4381812493E-03 + progress = 0.011137 +RE_443 = 1.4126856577E-03 + progress = 0.017728 +RE_444 = 1.4025847520E-03 + progress = 0.007150 +RE_445 = 1.3910696173E-03 + progress = 0.008210 +RE_446 = 1.3463587986E-03 + progress = 0.032141 +RE_447 = 1.3168176865E-03 + progress = 0.021941 +RE_448 = 1.2812577196E-03 + progress = 0.027004 +RE_449 = 1.2793818609E-03 + progress = 0.001464 +RE_450 = 1.2719923402E-03 + progress = 0.005776 +RE_451 = 1.2679745020E-03 + progress = 0.003159 +RE_452 = 1.2226618134E-03 + progress = 0.035736 +RE_453 = 1.2016214282E-03 + progress = 0.017209 +RE_454 = 1.1653462882E-03 + progress = 0.030188 +RE_455 = 1.1618013396E-03 + progress = 0.003042 +RE_456 = 1.1055049241E-03 + progress = 0.048456 +RE_457 = 1.0685681408E-03 + progress = 0.033412 +RE_458 = 1.0415190222E-03 + progress = 0.025313 +RE_459 = 1.0288934183E-03 + progress = 0.012122 +RE_460 = 1.0217585339E-03 + progress = 0.006935 +RE_461 = 1.0197468227E-03 + progress = 0.001969 +RE_462 = 1.0212798969E-03 - progress =-0.001503 +RE_463 = 1.0083186797E-03 + progress = 0.012691 +RE_464 = 1.0059783620E-03 + progress = 0.002321 +RE_465 = 9.9108164723E-04 + progress = 0.014808 +RE_466 = 9.8444988264E-04 + progress = 0.006691 +RE_467 = 9.4221464575E-04 + progress = 0.042902 +RE_468 = 9.2210715809E-04 + progress = 0.021341 +RE_469 = 9.2068881802E-04 + progress = 0.001538 +RE_470 = 8.8230620484E-04 + progress = 0.041689 +RE_471 = 8.6373673114E-04 + progress = 0.021047 +RE_472 = 8.5742098231E-04 + progress = 0.007312 +RE_473 = 8.3798992645E-04 + progress = 0.022662 +RE_474 = 8.1874841279E-04 + progress = 0.022962 +RE_475 = 8.0846884678E-04 + progress = 0.012555 +RE_476 = 7.9738480553E-04 + progress = 0.013710 +RE_477 = 7.8934058869E-04 + progress = 0.010088 +RE_478 = 7.8059481238E-04 + progress = 0.011080 +RE_479 = 7.7110244373E-04 + progress = 0.012160 +RE_480 = 7.7201176361E-04 - progress =-0.001179 +RE_481 = 7.5410665544E-04 + progress = 0.023193 +RE_482 = 7.3403778813E-04 + progress = 0.026613 +RE_483 = 7.2950226086E-04 + progress = 0.006179 +RE_484 = 7.2557092462E-04 + progress = 0.005389 +RE_485 = 7.2509332491E-04 + progress = 0.000658 +RE_486 = 7.2023966047E-04 + progress = 0.006694 +RE_487 = 7.1692245022E-04 + progress = 0.004606 +RE_488 = 7.1404737314E-04 + progress = 0.004010 +RE_489 = 7.1226633565E-04 + progress = 0.002494 +RE_490 = 7.1082599541E-04 + progress = 0.002022 +RE_491 = 7.0900957958E-04 + progress = 0.002555 +RE_492 = 7.0557346508E-04 + progress = 0.004846 +RE_493 = 7.0300839648E-04 + progress = 0.003635 +RE_494 = 7.0102675905E-04 + progress = 0.002819 +RE_495 = 6.9953204672E-04 + progress = 0.002132 +RE_496 = 6.9881846149E-04 + progress = 0.001020 +RE_497 = 6.9825838010E-04 + progress = 0.000801 +RE_498 = 6.9763410791E-04 + progress = 0.000894 +RE_499 = 6.9759281708E-04 + progress = 0.000059 +RE_500 = 6.9753237568E-04 + progress = 0.000087 +RE_501 = 6.9408777593E-04 + progress = 0.004938 +RE_502 = 6.9403962666E-04 + progress = 0.000069 +RE_503 = 6.9381700132E-04 + progress = 0.000321 +RE_504 = 6.9365505050E-04 + progress = 0.000233 +RE_505 = 6.9357314537E-04 + progress = 0.000118 +RE_506 = 6.9146819742E-04 + progress = 0.003035 +RE_507 = 6.9219871579E-04 - progress =-0.001056 +RE_508 = 6.9374263734E-04 - progress =-0.002230 +RE_509 = 6.9755951783E-04 - progress =-0.005502 +RE_510 = 7.0153583693E-04 - progress =-0.005700 +RE_511 = 7.0463379916E-04 - progress =-0.004416 +RE_512 = 7.0746581536E-04 - progress =-0.004019 +RE_513 = 7.0896080343E-04 - progress =-0.002113 +RE_514 = 7.0896997725E-04 - progress =-0.000013 +RE_515 = 7.0618364966E-04 -+ progress = 0.003930 +RE_516 = 7.0600202199E-04 -+ progress = 0.000257 +RE_517 = 7.0640186014E-04 - progress =-0.000566 +RE_518 = 7.0391393220E-04 -+ progress = 0.003522 +RE_519 = 7.0249974685E-04 -+ progress = 0.002009 +RE_520 = 7.0206383798E-04 -+ progress = 0.000621 +RE_521 = 7.0251811128E-04 - progress =-0.000647 +RE_522 = 7.0285855850E-04 - progress =-0.000485 +RE_523 = 7.0284263259E-04 -+ progress = 0.000023 +RE_524 = 7.0055981448E-04 -+ progress = 0.003248 +RE_525 = 6.9824028328E-04 -+ progress = 0.003311 +RE_526 = 6.9686929934E-04 -+ progress = 0.001963 +RE_527 = 6.9397902024E-04 -+ progress = 0.004148 +RE_528 = 6.8816582661E-04 + progress = 0.008377 +RE_529 = 6.8194950008E-04 + progress = 0.009033 +RE_530 = 6.7703397605E-04 + progress = 0.007208 +RE_531 = 6.7712768082E-04 - progress =-0.000138 +RE_532 = 6.7376781321E-04 + progress = 0.004962 +RE_533 = 6.6867773210E-04 + progress = 0.007555 +RE_534 = 6.6404457355E-04 + progress = 0.006929 +RE_535 = 6.6330186309E-04 + progress = 0.001118 +RE_536 = 6.6341596402E-04 - progress =-0.000172 +RE_537 = 6.5984220510E-04 + progress = 0.005387 +RE_538 = 6.5893985563E-04 + progress = 0.001368 +RE_539 = 6.5699819076E-04 + progress = 0.002947 +RE_540 = 6.5687166085E-04 + progress = 0.000193 +RE_541 = 6.5565459125E-04 + progress = 0.001853 +RE_542 = 6.5445288994E-04 + progress = 0.001833 +RE_543 = 6.5073823965E-04 + progress = 0.005676 +RE_544 = 6.4439451221E-04 + progress = 0.009749 +RE_545 = 6.3840297157E-04 + progress = 0.009298 +RE_546 = 6.3341655278E-04 + progress = 0.007811 +RE_547 = 6.1498298624E-04 + progress = 0.029102 +RE_548 = 6.0297649677E-04 + progress = 0.019523 +RE_549 = 5.9328492390E-04 + progress = 0.016073 +RE_550 = 5.8808519752E-04 + progress = 0.008764 +RE_551 = 5.8427965921E-04 + progress = 0.006471 +RE_552 = 5.8099738337E-04 + progress = 0.005618 +RE_553 = 5.7903770252E-04 + progress = 0.003373 +RE_554 = 5.7457791339E-04 + progress = 0.007702 +RE_555 = 5.7128912220E-04 + progress = 0.005724 +RE_556 = 5.7063950601E-04 + progress = 0.001137 +RE_557 = 5.6940513436E-04 + progress = 0.002163 +RE_558 = 5.6865276028E-04 + progress = 0.001321 +RE_559 = 5.6774531248E-04 + progress = 0.001596 +RE_560 = 5.6817770284E-04 - progress =-0.000762 +RE_561 = 5.6853811331E-04 - progress =-0.000634 +RE_562 = 5.6930915669E-04 - progress =-0.001356 +RE_563 = 5.5956656694E-04 + progress = 0.017113 +RE_564 = 5.6029692782E-04 - progress =-0.001305 +RE_565 = 5.5619057552E-04 + progress = 0.007329 +RE_566 = 5.5279957570E-04 + progress = 0.006097 +RE_567 = 5.4850779429E-04 + progress = 0.007764 +RE_568 = 5.4457179320E-04 + progress = 0.007176 +RE_569 = 5.4525000431E-04 - progress =-0.001245 +RE_570 = 5.4417742204E-04 + progress = 0.001967 +RE_571 = 5.4318836108E-04 + progress = 0.001818 +RE_572 = 5.4422621445E-04 - progress =-0.001911 +RE_573 = 5.4079389825E-04 + progress = 0.006307 +RE_574 = 5.4044781179E-04 + progress = 0.000640 +RE_575 = 5.4161628063E-04 - progress =-0.002162 +RE_576 = 5.4105621284E-04 -+ progress = 0.001034 +RE_577 = 5.4088646698E-04 -+ progress = 0.000314 +RE_578 = 5.3800475781E-04 + progress = 0.005328 +RE_579 = 5.3521314146E-04 + progress = 0.005189 +RE_580 = 5.2883035776E-04 + progress = 0.011926 +RE_581 = 5.2618393466E-04 + progress = 0.005004 +RE_582 = 5.2273657444E-04 + progress = 0.006552 +RE_583 = 5.2314514138E-04 - progress =-0.000782 +RE_584 = 5.2336575261E-04 - progress =-0.000422 +RE_585 = 5.2323801578E-04 -+ progress = 0.000244 +RE_586 = 5.2228956864E-04 + progress = 0.001813 +RE_587 = 5.2000049127E-04 + progress = 0.004383 +RE_588 = 5.1866609337E-04 + progress = 0.002566 +RE_589 = 5.1341826925E-04 + progress = 0.010118 +RE_590 = 5.1395112331E-04 - progress =-0.001038 +RE_591 = 5.1470863240E-04 - progress =-0.001474 +RE_592 = 5.1220918066E-04 + progress = 0.004856 +RE_593 = 5.1189218426E-04 + progress = 0.000619 +RE_594 = 4.6055118364E-04 + progress = 0.100297 +RE_595 = 4.5244647429E-04 + progress = 0.017598 +RE_596 = 4.4619921184E-04 + progress = 0.013808 +RE_597 = 4.4628485270E-04 - progress =-0.000192 +RE_598 = 3.9753528765E-04 + progress = 0.109234 +RE_599 = 3.7670519179E-04 + progress = 0.052398 +RE_600 = 3.7706320814E-04 - progress =-0.000950 +RE_601 = 3.4052101682E-04 + progress = 0.096913 +RE_602 = 3.0841268185E-04 + progress = 0.094292 +RE_603 = 2.9078782954E-04 + progress = 0.057147 +RE_604 = 2.7815073043E-04 + progress = 0.043458 +RE_605 = 2.6100233510E-04 + progress = 0.061651 +RE_606 = 2.4672802700E-04 + progress = 0.054690 +RE_607 = 2.2816435635E-04 + progress = 0.075239 +RE_608 = 2.3114874261E-04 - progress =-0.013080 +RE_609 = 2.2435010181E-04 + progress = 0.029412 +RE_610 = 2.2289340362E-04 + progress = 0.006493 +RE_611 = 2.1559944454E-04 + progress = 0.032724 +RE_612 = 2.1516049378E-04 + progress = 0.002036 +RE_613 = 2.1255120637E-04 + progress = 0.012127 +RE_614 = 2.1069166021E-04 + progress = 0.008749 +RE_615 = 2.0772792528E-04 + progress = 0.014067 +RE_616 = 2.0309053926E-04 + progress = 0.022324 +RE_617 = 1.9987510708E-04 + progress = 0.015833 +RE_618 = 1.9930372906E-04 + progress = 0.002859 +RE_619 = 1.9383633308E-04 + progress = 0.027432 +RE_620 = 1.9260365282E-04 + progress = 0.006359 +RE_621 = 1.9274247939E-04 - progress =-0.000721 +RE_622 = 1.9281468550E-04 - progress =-0.000375 +RE_623 = 1.9095398007E-04 + progress = 0.009650 +RE_624 = 1.9117978470E-04 - progress =-0.001183 +RE_625 = 1.9202693818E-04 - progress =-0.004431 +RE_626 = 1.9250880675E-04 - progress =-0.002509 +RE_627 = 1.9268531114E-04 - progress =-0.000917 +RE_628 = 1.9120587209E-04 -+ progress = 0.007678 +RE_629 = 1.9001315006E-04 + progress = 0.006238 +RE_630 = 1.8653471139E-04 + progress = 0.018306 +RE_631 = 1.8476785930E-04 + progress = 0.009472 +RE_632 = 1.8462140263E-04 + progress = 0.000793 +RE_633 = 1.8456328884E-04 + progress = 0.000315 +RE_634 = 1.8369703330E-04 + progress = 0.004694 +RE_635 = 1.8259357098E-04 + progress = 0.006007 +RE_636 = 1.8203947096E-04 + progress = 0.003035 +RE_637 = 1.8169433907E-04 + progress = 0.001896 +RE_638 = 1.8155655563E-04 + progress = 0.000758 +RE_639 = 1.7955453299E-04 + progress = 0.011027 +RE_640 = 1.7552288656E-04 + progress = 0.022454 +RE_641 = 1.7222493794E-04 + progress = 0.018789 +RE_642 = 1.6992348268E-04 + progress = 0.013363 +RE_643 = 1.7031414391E-04 - progress =-0.002299 +RE_644 = 1.6989460334E-04 + progress = 0.002463 +RE_645 = 1.7017360477E-04 - progress =-0.001642 +RE_646 = 1.5446513659E-04 + progress = 0.092308 +RE_647 = 1.5028724936E-04 + progress = 0.027047 +RE_648 = 1.4759821846E-04 + progress = 0.017893 +RE_649 = 1.4200542088E-04 + progress = 0.037892 +RE_650 = 1.3814710175E-04 + progress = 0.027170 +RE_651 = 1.2866282185E-04 + progress = 0.068653 +RE_652 = 1.1540767836E-04 + progress = 0.103022 +RE_653 = 1.0822111917E-04 + progress = 0.062271 +RE_654 = 1.0807160380E-04 + progress = 0.001382 +RE_655 = 1.0813361993E-04 - progress =-0.000574 +RE_656 = 1.0846223665E-04 - progress =-0.003039 +RE_657 = 1.0909883107E-04 - progress =-0.005869 +RE_658 = 1.0830292846E-04 -+ progress = 0.007295 +RE_659 = 1.0594601715E-04 + progress = 0.021762 +RE_660 = 1.0066187494E-04 + progress = 0.049876 +RE_661 = 9.7296298317E-05 + progress = 0.033434 +RE_662 = 9.1626995200E-05 + progress = 0.058268 +RE_663 = 9.1622389799E-05 + progress = 0.000050 +RE_664 = 9.0439900352E-05 + progress = 0.012906 +RE_665 = 9.1709160482E-05 - progress =-0.014034 +RE_666 = 9.0620305111E-05 -+ progress = 0.011873 +RE_667 = 8.9778054406E-05 + progress = 0.009294 +RE_668 = 8.8744240493E-05 + progress = 0.011515 +RE_669 = 8.3924699350E-05 + progress = 0.054308 +RE_670 = 8.2069342835E-05 + progress = 0.022107 +RE_671 = 8.2022675113E-05 + progress = 0.000569 +RE_672 = 8.1263659533E-05 + progress = 0.009254 +RE_673 = 8.0613776205E-05 + progress = 0.007997 +RE_674 = 8.0188922042E-05 + progress = 0.005270 +RE_675 = 8.0047163107E-05 + progress = 0.001768 +RE_676 = 7.8837559665E-05 + progress = 0.015111 +RE_677 = 7.8732339031E-05 + progress = 0.001335 +RE_678 = 7.8736032690E-05 - progress =-0.000047 +RE_679 = 7.8098647627E-05 + progress = 0.008095 +RE_680 = 7.6898773825E-05 + progress = 0.015364 +RE_681 = 7.7183498262E-05 - progress =-0.003703 +RE_682 = 6.7961235822E-05 + progress = 0.119485 +RE_683 = 6.6213853313E-05 + progress = 0.025711 +RE_684 = 6.4292574608E-05 + progress = 0.029016 +RE_685 = 6.0127548750E-05 + progress = 0.064782 +RE_686 = 6.0529561377E-05 - progress =-0.006686 +RE_687 = 6.0209453781E-05 -+ progress = 0.005288 +RE_688 = 6.0212186418E-05 - progress =-0.000045 +RE_689 = 6.1549373976E-05 - progress =-0.022208 +RE_690 = 6.3279750714E-05 - progress =-0.028114 +RE_691 = 6.3284844000E-05 - progress =-0.000080 +RE_692 = 6.3316854338E-05 - progress =-0.000506 +RE_693 = 6.3212469786E-05 -+ progress = 0.001649 +RE_694 = 6.3296774200E-05 - progress =-0.001334 +RE_695 = 6.3377453985E-05 - progress =-0.001275 +RE_696 = 6.2378494254E-05 -+ progress = 0.015762 +RE_697 = 6.2284328136E-05 -+ progress = 0.001510 +RE_698 = 6.2103205954E-05 -+ progress = 0.002908 +RE_699 = 6.1767041953E-05 -+ progress = 0.005413 +RE_700 = 6.0640111388E-05 -+ progress = 0.018245 +RE_701 = 6.0349277792E-05 -+ progress = 0.004796 +RE_702 = 5.9224984083E-05 + progress = 0.018630 +RE_703 = 5.9262950057E-05 - progress =-0.000641 +RE_704 = 5.7613925306E-05 + progress = 0.027826 +RE_705 = 5.1985057638E-05 + progress = 0.097700 +RE_706 = 4.8584155583E-05 + progress = 0.065421 +RE_707 = 4.7635652923E-05 + progress = 0.019523 +RE_708 = 4.4932405345E-05 + progress = 0.056748 +RE_709 = 4.4396566899E-05 + progress = 0.011925 +RE_710 = 4.3395735265E-05 + progress = 0.022543 +RE_711 = 4.2078524843E-05 + progress = 0.030353 +RE_712 = 4.1207323884E-05 + progress = 0.020704 +RE_713 = 4.0539183821E-05 + progress = 0.016214 +RE_714 = 4.0352856544E-05 + progress = 0.004596 +RE_715 = 3.7000251028E-05 + progress = 0.083082 +RE_716 = 3.5196546001E-05 + progress = 0.048748 +RE_717 = 3.3260596940E-05 + progress = 0.055004 +RE_718 = 3.2777000479E-05 + progress = 0.014540 +RE_719 = 3.2647145468E-05 + progress = 0.003962 +RE_720 = 3.2022185887E-05 + progress = 0.019143 +RE_721 = 3.1807053566E-05 + progress = 0.006718 +RE_722 = 3.1635032319E-05 + progress = 0.005408 +RE_723 = 3.1487424258E-05 + progress = 0.004666 +RE_724 = 3.1199796670E-05 + progress = 0.009135 +RE_725 = 3.0674532323E-05 + progress = 0.016836 +RE_726 = 3.0110494561E-05 + progress = 0.018388 +RE_727 = 2.9825218140E-05 + progress = 0.009474 +RE_728 = 2.8686320903E-05 + progress = 0.038186 +RE_729 = 2.7888762857E-05 + progress = 0.027803 +RE_730 = 2.7321940260E-05 + progress = 0.020324 +RE_731 = 2.6646703997E-05 + progress = 0.024714 +RE_732 = 2.4872736255E-05 + progress = 0.066574 +RE_733 = 2.4228689827E-05 + progress = 0.025894 +RE_734 = 2.4219815023E-05 + progress = 0.000366 +RE_735 = 2.4260372369E-05 - progress =-0.001675 +RE_736 = 2.4278113216E-05 - progress =-0.000731 +RE_737 = 2.4047129009E-05 + progress = 0.009514 +RE_738 = 2.3465327904E-05 + progress = 0.024194 +RE_739 = 2.1779225308E-05 + progress = 0.071855 +RE_740 = 2.0317908364E-05 + progress = 0.067097 +RE_741 = 1.9642636462E-05 + progress = 0.033235 +RE_742 = 1.7858398794E-05 + progress = 0.090835 +RE_743 = 1.7833490136E-05 + progress = 0.001395 +RE_744 = 1.7459938833E-05 + progress = 0.020947 +RE_745 = 1.7274238938E-05 + progress = 0.010636 +RE_746 = 1.6929226091E-05 + progress = 0.019973 +RE_747 = 1.6838403813E-05 + progress = 0.005365 +RE_748 = 1.6716982106E-05 + progress = 0.007211 +RE_749 = 1.6606657160E-05 + progress = 0.006600 +RE_750 = 1.6622050275E-05 - progress =-0.000927 +RE_751 = 1.6653878855E-05 - progress =-0.001915 +RE_752 = 1.6421035864E-05 + progress = 0.013981 +RE_753 = 1.6209675934E-05 + progress = 0.012871 +RE_754 = 1.5905243784E-05 + progress = 0.018781 +RE_755 = 1.5551313827E-05 + progress = 0.022252 +RE_756 = 1.4951566049E-05 + progress = 0.038566 +RE_757 = 1.4880953295E-05 + progress = 0.004723 +RE_758 = 1.4717884343E-05 + progress = 0.010958 +RE_759 = 1.4671645446E-05 + progress = 0.003142 +RE_760 = 1.4696096574E-05 - progress =-0.001667 +RE_761 = 1.4669263574E-05 + progress = 0.001826 +RE_762 = 1.3316141662E-05 + progress = 0.092242 +RE_763 = 1.2756145219E-05 + progress = 0.042054 +RE_764 = 1.2775612263E-05 - progress =-0.001526 +RE_765 = 1.2807752595E-05 - progress =-0.002516 +RE_766 = 1.2900386923E-05 - progress =-0.007233 +RE_767 = 1.2470293924E-05 + progress = 0.033340 +RE_768 = 1.1819156199E-05 + progress = 0.052215 +RE_769 = 1.1604377794E-05 + progress = 0.018172 +RE_770 = 1.1739937954E-05 - progress =-0.011682 +RE_771 = 1.1819970410E-05 - progress =-0.006817 +RE_772 = 1.0323741710E-05 + progress = 0.126585 +RE_773 = 9.8743975178E-06 + progress = 0.043525 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 773 +Total number of matrix-vector products: 773 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 1.1543 +--Everything below is processor times-- +Total time: 1.1479 + Initialization time: 0.0300 + init interaction: 0.0000 + init Dmatrix: 0.0046 + FFT setup: 0.0247 + make particle: 0.0001 + Internal fields: 1.1170 + one solution: 1.1170 + matvec products: 1.0826 + incident beam: 0.0006 + init solver: 0.0019 + one iteration: 0.0017 + matvec products: 0.0017 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.12/CrossSec-Y new file mode 100644 index 00000000..e8058c5b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 7.484774151e-25 +Qext = 4.07312552e-29 +Cabs = 4.931056589e-25 +Qabs = 2.683422642e-29 +Cenh = 7.4847741514E-25 +Crad = 2.5537175628E-25 + +EELS and Cathodoluminescence + +Peels = 1.7274636267E-03 +Pcl = 5.8939042293E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.12/log new file mode 100644 index 00000000..cd65e619 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.12/log @@ -0,0 +1,721 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.12 -grid 11 -lambda 397.38525135772835 -m 0.05 2.07 ' +lambda: 397.3852514 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 0.05+2.07i +Dipoles/lambda: 29.1416 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.209257085 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:1394.536063+71.57437424i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9924393071E-01 + progress = 0.200756 +RE_002 = 7.6653336124E-01 + progress = 0.040927 +RE_003 = 7.7789431958E-01 - progress =-0.014821 +RE_004 = 7.8618609131E-01 - progress =-0.010659 +RE_005 = 7.7678092283E-01 -+ progress = 0.011963 +RE_006 = 7.6179571877E-01 + progress = 0.019291 +RE_007 = 6.7375163439E-01 + progress = 0.115574 +RE_008 = 6.1148817439E-01 + progress = 0.092413 +RE_009 = 5.5235563328E-01 + progress = 0.096703 +RE_010 = 4.7342353768E-01 + progress = 0.142901 +RE_011 = 4.3044068041E-01 + progress = 0.090792 +RE_012 = 4.1360893479E-01 + progress = 0.039104 +RE_013 = 4.0343022075E-01 + progress = 0.024610 +RE_014 = 3.5804496951E-01 + progress = 0.112498 +RE_015 = 3.4560709452E-01 + progress = 0.034738 +RE_016 = 3.1481285977E-01 + progress = 0.089102 +RE_017 = 3.1023361168E-01 + progress = 0.014546 +RE_018 = 3.1205635327E-01 - progress =-0.005875 +RE_019 = 3.1186278363E-01 -+ progress = 0.000620 +RE_020 = 2.8851700459E-01 + progress = 0.074859 +RE_021 = 2.8381734879E-01 + progress = 0.016289 +RE_022 = 2.7363509767E-01 + progress = 0.035876 +RE_023 = 2.7295638987E-01 + progress = 0.002480 +RE_024 = 2.6972470469E-01 + progress = 0.011840 +RE_025 = 2.6677250335E-01 + progress = 0.010945 +RE_026 = 2.6413414785E-01 + progress = 0.009890 +RE_027 = 2.6170962980E-01 + progress = 0.009179 +RE_028 = 2.5023994429E-01 + progress = 0.043826 +RE_029 = 2.4415956659E-01 + progress = 0.024298 +RE_030 = 2.4336247933E-01 + progress = 0.003265 +RE_031 = 2.4323090482E-01 + progress = 0.000541 +RE_032 = 2.4010932767E-01 + progress = 0.012834 +RE_033 = 2.3892425019E-01 + progress = 0.004936 +RE_034 = 2.4033656543E-01 - progress =-0.005911 +RE_035 = 2.4076814526E-01 - progress =-0.001796 +RE_036 = 2.3636501974E-01 + progress = 0.018288 +RE_037 = 2.3349857246E-01 + progress = 0.012127 +RE_038 = 2.3168140391E-01 + progress = 0.007782 +RE_039 = 2.2924667420E-01 + progress = 0.010509 +RE_040 = 2.1937797376E-01 + progress = 0.043048 +RE_041 = 2.1495114327E-01 + progress = 0.020179 +RE_042 = 2.1367808394E-01 + progress = 0.005923 +RE_043 = 2.1369327683E-01 - progress =-0.000071 +RE_044 = 2.1375809956E-01 - progress =-0.000303 +RE_045 = 2.1190480258E-01 + progress = 0.008670 +RE_046 = 2.1211687534E-01 - progress =-0.001001 +RE_047 = 2.1143336192E-01 + progress = 0.003222 +RE_048 = 2.1186563051E-01 - progress =-0.002044 +RE_049 = 2.1354126406E-01 - progress =-0.007909 +RE_050 = 2.1542845274E-01 - progress =-0.008838 +RE_051 = 2.0863485214E-01 + progress = 0.031535 +RE_052 = 2.0473886800E-01 + progress = 0.018674 +RE_053 = 2.0165284936E-01 + progress = 0.015073 +RE_054 = 1.9773805993E-01 + progress = 0.019414 +RE_055 = 1.9788917197E-01 - progress =-0.000764 +RE_056 = 1.9788542661E-01 -+ progress = 0.000019 +RE_057 = 1.9444273778E-01 + progress = 0.017397 +RE_058 = 1.9346007054E-01 + progress = 0.005054 +RE_059 = 1.8888024401E-01 + progress = 0.023673 +RE_060 = 1.8905398974E-01 - progress =-0.000920 +RE_061 = 1.8930370504E-01 - progress =-0.001321 +RE_062 = 1.9093273664E-01 - progress =-0.008605 +RE_063 = 1.9310027632E-01 - progress =-0.011352 +RE_064 = 1.9205429378E-01 -+ progress = 0.005417 +RE_065 = 1.9242710074E-01 - progress =-0.001941 +RE_066 = 1.9043564827E-01 -+ progress = 0.010349 +RE_067 = 1.8964323142E-01 -+ progress = 0.004161 +RE_068 = 1.9076395490E-01 - progress =-0.005910 +RE_069 = 1.9183940220E-01 - progress =-0.005638 +RE_070 = 1.8934839412E-01 -+ progress = 0.012985 +RE_071 = 1.8926388777E-01 -+ progress = 0.000446 +RE_072 = 1.9101965881E-01 - progress =-0.009277 +RE_073 = 1.9110275777E-01 - progress =-0.000435 +RE_074 = 1.8932937759E-01 -+ progress = 0.009280 +RE_075 = 1.8577361375E-01 + progress = 0.018781 +RE_076 = 1.8239435767E-01 + progress = 0.018190 +RE_077 = 1.8275126217E-01 - progress =-0.001957 +RE_078 = 1.8294597746E-01 - progress =-0.001065 +RE_079 = 1.8251924110E-01 -+ progress = 0.002333 +RE_080 = 1.8267999109E-01 - progress =-0.000881 +RE_081 = 1.8269425064E-01 - progress =-0.000078 +RE_082 = 1.8286966130E-01 - progress =-0.000960 +RE_083 = 1.8291687748E-01 - progress =-0.000258 +RE_084 = 1.8279907873E-01 -+ progress = 0.000644 +RE_085 = 1.8043228730E-01 + progress = 0.012948 +RE_086 = 1.7763487936E-01 + progress = 0.015504 +RE_087 = 1.7472796375E-01 + progress = 0.016365 +RE_088 = 1.7287940275E-01 + progress = 0.010580 +RE_089 = 1.7167029619E-01 + progress = 0.006994 +RE_090 = 1.6908313157E-01 + progress = 0.015071 +RE_091 = 1.6863314169E-01 + progress = 0.002661 +RE_092 = 1.6671096129E-01 + progress = 0.011399 +RE_093 = 1.6664692278E-01 + progress = 0.000384 +RE_094 = 1.6670282297E-01 - progress =-0.000335 +RE_095 = 1.6664334035E-01 + progress = 0.000357 +RE_096 = 1.6626460730E-01 + progress = 0.002273 +RE_097 = 1.6604585703E-01 + progress = 0.001316 +RE_098 = 1.6571654336E-01 + progress = 0.001983 +RE_099 = 1.6566050809E-01 + progress = 0.000338 +RE_100 = 1.6557668802E-01 + progress = 0.000506 +RE_101 = 1.6543781881E-01 + progress = 0.000839 +RE_102 = 1.6493927908E-01 + progress = 0.003013 +RE_103 = 1.6410534990E-01 + progress = 0.005056 +RE_104 = 1.6275739361E-01 + progress = 0.008214 +RE_105 = 1.6264359868E-01 + progress = 0.000699 +RE_106 = 1.6150048761E-01 + progress = 0.007028 +RE_107 = 1.5979944237E-01 + progress = 0.010533 +RE_108 = 1.5793199721E-01 + progress = 0.011686 +RE_109 = 1.5626984477E-01 + progress = 0.010524 +RE_110 = 1.5619804119E-01 + progress = 0.000459 +RE_111 = 1.5417002809E-01 + progress = 0.012984 +RE_112 = 1.5382261928E-01 + progress = 0.002253 +RE_113 = 1.5256623237E-01 + progress = 0.008168 +RE_114 = 1.5194463616E-01 + progress = 0.004074 +RE_115 = 1.5072407981E-01 + progress = 0.008033 +RE_116 = 1.4919073021E-01 + progress = 0.010173 +RE_117 = 1.4373892800E-01 + progress = 0.036542 +RE_118 = 1.4062574690E-01 + progress = 0.021659 +RE_119 = 1.3852310629E-01 + progress = 0.014952 +RE_120 = 1.3454330660E-01 + progress = 0.028730 +RE_121 = 1.3442115773E-01 + progress = 0.000908 +RE_122 = 1.2667372489E-01 + progress = 0.057636 +RE_123 = 1.1890793289E-01 + progress = 0.061305 +RE_124 = 1.1490869446E-01 + progress = 0.033633 +RE_125 = 1.1082736974E-01 + progress = 0.035518 +RE_126 = 1.0596766655E-01 + progress = 0.043849 +RE_127 = 1.0083098049E-01 + progress = 0.048474 +RE_128 = 9.8490096277E-02 + progress = 0.023216 +RE_129 = 9.3074783308E-02 + progress = 0.054983 +RE_130 = 9.2083454336E-02 + progress = 0.010651 +RE_131 = 8.5398882884E-02 + progress = 0.072593 +RE_132 = 8.5370703019E-02 + progress = 0.000330 +RE_133 = 7.9917459064E-02 + progress = 0.063877 +RE_134 = 7.9430262498E-02 + progress = 0.006096 +RE_135 = 7.7794835426E-02 + progress = 0.020589 +RE_136 = 7.7248547204E-02 + progress = 0.007022 +RE_137 = 7.4340588036E-02 + progress = 0.037644 +RE_138 = 6.9730536217E-02 + progress = 0.062013 +RE_139 = 6.2682136940E-02 + progress = 0.101081 +RE_140 = 6.1498084738E-02 + progress = 0.018890 +RE_141 = 6.0184110700E-02 + progress = 0.021366 +RE_142 = 5.6676239633E-02 + progress = 0.058286 +RE_143 = 5.5807606403E-02 + progress = 0.015326 +RE_144 = 5.5872633378E-02 - progress =-0.001165 +RE_145 = 5.2948628433E-02 + progress = 0.052333 +RE_146 = 5.1433873181E-02 + progress = 0.028608 +RE_147 = 5.0553068176E-02 + progress = 0.017125 +RE_148 = 5.0308042418E-02 + progress = 0.004847 +RE_149 = 5.0295361955E-02 + progress = 0.000252 +RE_150 = 4.8461536018E-02 + progress = 0.036461 +RE_151 = 4.7471215477E-02 + progress = 0.020435 +RE_152 = 4.6785155853E-02 + progress = 0.014452 +RE_153 = 4.6660712426E-02 + progress = 0.002660 +RE_154 = 4.5521671962E-02 + progress = 0.024411 +RE_155 = 4.5042632107E-02 + progress = 0.010523 +RE_156 = 4.5087239889E-02 - progress =-0.000990 +RE_157 = 4.5032869047E-02 + progress = 0.001206 +RE_158 = 4.3449357202E-02 + progress = 0.035163 +RE_159 = 4.2995361621E-02 + progress = 0.010449 +RE_160 = 4.2545188662E-02 + progress = 0.010470 +RE_161 = 4.2594154480E-02 - progress =-0.001151 +RE_162 = 4.2287362103E-02 + progress = 0.007203 +RE_163 = 4.1993032295E-02 + progress = 0.006960 +RE_164 = 4.1329300385E-02 + progress = 0.015806 +RE_165 = 4.1279855322E-02 + progress = 0.001196 +RE_166 = 4.1081305475E-02 + progress = 0.004810 +RE_167 = 4.0614515023E-02 + progress = 0.011363 +RE_168 = 4.0437519045E-02 + progress = 0.004358 +RE_169 = 4.0147650970E-02 + progress = 0.007168 +RE_170 = 4.0173488095E-02 - progress =-0.000644 +RE_171 = 4.0120000065E-02 + progress = 0.001331 +RE_172 = 4.0142293783E-02 - progress =-0.000556 +RE_173 = 4.0152945983E-02 - progress =-0.000265 +RE_174 = 3.9982840112E-02 + progress = 0.004236 +RE_175 = 3.9682370002E-02 + progress = 0.007515 +RE_176 = 3.9516093760E-02 + progress = 0.004190 +RE_177 = 3.9368987182E-02 + progress = 0.003723 +RE_178 = 3.9159970975E-02 + progress = 0.005309 +RE_179 = 3.9085743004E-02 + progress = 0.001896 +RE_180 = 3.8811660820E-02 + progress = 0.007012 +RE_181 = 3.7829733303E-02 + progress = 0.025300 +RE_182 = 3.6888123659E-02 + progress = 0.024891 +RE_183 = 3.6024071962E-02 + progress = 0.023424 +RE_184 = 3.5570774939E-02 + progress = 0.012583 +RE_185 = 3.4788992912E-02 + progress = 0.021978 +RE_186 = 3.4143497309E-02 + progress = 0.018555 +RE_187 = 3.3653106353E-02 + progress = 0.014363 +RE_188 = 3.2345184961E-02 + progress = 0.038865 +RE_189 = 3.2220691531E-02 + progress = 0.003849 +RE_190 = 3.1169997419E-02 + progress = 0.032609 +RE_191 = 3.1038036065E-02 + progress = 0.004234 +RE_192 = 3.0118710090E-02 + progress = 0.029619 +RE_193 = 2.9503731194E-02 + progress = 0.020419 +RE_194 = 2.9013960069E-02 + progress = 0.016600 +RE_195 = 2.8546974928E-02 + progress = 0.016095 +RE_196 = 2.8424545138E-02 + progress = 0.004289 +RE_197 = 2.8145700944E-02 + progress = 0.009810 +RE_198 = 2.7706464866E-02 + progress = 0.015606 +RE_199 = 2.6462792358E-02 + progress = 0.044887 +RE_200 = 2.5285319081E-02 + progress = 0.044495 +RE_201 = 2.4338096786E-02 + progress = 0.037461 +RE_202 = 2.3947552528E-02 + progress = 0.016047 +RE_203 = 2.3972651344E-02 - progress =-0.001048 +RE_204 = 2.3855683876E-02 + progress = 0.004879 +RE_205 = 2.3841929591E-02 + progress = 0.000577 +RE_206 = 2.3280907210E-02 + progress = 0.023531 +RE_207 = 2.1656465846E-02 + progress = 0.069776 +RE_208 = 2.1054770822E-02 + progress = 0.027784 +RE_209 = 2.0657339675E-02 + progress = 0.018876 +RE_210 = 2.0551116684E-02 + progress = 0.005142 +RE_211 = 1.9948013775E-02 + progress = 0.029346 +RE_212 = 1.9772793520E-02 + progress = 0.008784 +RE_213 = 1.9555166197E-02 + progress = 0.011006 +RE_214 = 1.8880101368E-02 + progress = 0.034521 +RE_215 = 1.8211267669E-02 + progress = 0.035425 +RE_216 = 1.7766094618E-02 + progress = 0.024445 +RE_217 = 1.7624799039E-02 + progress = 0.007953 +RE_218 = 1.7530026901E-02 + progress = 0.005377 +RE_219 = 1.7576501039E-02 - progress =-0.002651 +RE_220 = 1.7662859663E-02 - progress =-0.004913 +RE_221 = 1.7668610145E-02 - progress =-0.000326 +RE_222 = 1.7746762946E-02 - progress =-0.004423 +RE_223 = 1.7352092969E-02 + progress = 0.022239 +RE_224 = 1.7189252553E-02 + progress = 0.009384 +RE_225 = 1.7225771215E-02 - progress =-0.002125 +RE_226 = 1.7199768166E-02 -+ progress = 0.001510 +RE_227 = 1.7171551443E-02 + progress = 0.001641 +RE_228 = 1.7170458514E-02 + progress = 0.000064 +RE_229 = 1.7187444834E-02 - progress =-0.000989 +RE_230 = 1.7016914274E-02 + progress = 0.009922 +RE_231 = 1.6873911654E-02 + progress = 0.008404 +RE_232 = 1.6710602682E-02 + progress = 0.009678 +RE_233 = 1.6523839478E-02 + progress = 0.011176 +RE_234 = 1.6288392696E-02 + progress = 0.014249 +RE_235 = 1.5634844154E-02 + progress = 0.040124 +RE_236 = 1.5369184433E-02 + progress = 0.016992 +RE_237 = 1.4513659341E-02 + progress = 0.055665 +RE_238 = 1.4511766215E-02 + progress = 0.000130 +RE_239 = 1.4468591953E-02 + progress = 0.002975 +RE_240 = 1.4435895965E-02 + progress = 0.002260 +RE_241 = 1.4339853247E-02 + progress = 0.006653 +RE_242 = 1.4335907165E-02 + progress = 0.000275 +RE_243 = 1.4346784805E-02 - progress =-0.000759 +RE_244 = 1.4339501341E-02 -+ progress = 0.000508 +RE_245 = 1.4309720319E-02 + progress = 0.002077 +RE_246 = 1.4287053455E-02 + progress = 0.001584 +RE_247 = 1.4189257908E-02 + progress = 0.006845 +RE_248 = 1.3901635550E-02 + progress = 0.020270 +RE_249 = 1.3682793537E-02 + progress = 0.015742 +RE_250 = 1.3555670307E-02 + progress = 0.009291 +RE_251 = 1.3349691159E-02 + progress = 0.015195 +RE_252 = 1.3280180337E-02 + progress = 0.005207 +RE_253 = 1.3280537980E-02 - progress =-0.000027 +RE_254 = 1.3285488583E-02 - progress =-0.000373 +RE_255 = 1.3291076548E-02 - progress =-0.000421 +RE_256 = 1.3128130583E-02 + progress = 0.012260 +RE_257 = 1.3067792945E-02 + progress = 0.004596 +RE_258 = 1.2927361127E-02 + progress = 0.010746 +RE_259 = 1.2886642111E-02 + progress = 0.003150 +RE_260 = 1.2868202417E-02 + progress = 0.001431 +RE_261 = 1.2848871512E-02 + progress = 0.001502 +RE_262 = 1.2838022438E-02 + progress = 0.000844 +RE_263 = 1.2781993688E-02 + progress = 0.004364 +RE_264 = 1.2744488816E-02 + progress = 0.002934 +RE_265 = 1.2745251374E-02 - progress =-0.000060 +RE_266 = 1.2732292534E-02 + progress = 0.001017 +RE_267 = 1.2746923749E-02 - progress =-0.001149 +RE_268 = 1.2266968218E-02 + progress = 0.037653 +RE_269 = 1.1737438744E-02 + progress = 0.043167 +RE_270 = 1.1282506946E-02 + progress = 0.038759 +RE_271 = 1.1187071854E-02 + progress = 0.008459 +RE_272 = 9.9280004230E-03 + progress = 0.112547 +RE_273 = 9.5230902238E-03 + progress = 0.040785 +RE_274 = 8.7483035278E-03 + progress = 0.081359 +RE_275 = 8.5637242586E-03 + progress = 0.021099 +RE_276 = 8.0711383098E-03 + progress = 0.057520 +RE_277 = 7.9754856963E-03 + progress = 0.011851 +RE_278 = 8.0179387866E-03 - progress =-0.005323 +RE_279 = 7.9862208495E-03 -+ progress = 0.003956 +RE_280 = 8.0808097207E-03 - progress =-0.011844 +RE_281 = 8.1437986094E-03 - progress =-0.007795 +RE_282 = 8.2915069122E-03 - progress =-0.018138 +RE_283 = 8.3064774835E-03 - progress =-0.001806 +RE_284 = 7.8920443654E-03 + progress = 0.049893 +RE_285 = 7.7877798282E-03 + progress = 0.013211 +RE_286 = 7.8195373848E-03 - progress =-0.004078 +RE_287 = 7.6645939517E-03 + progress = 0.019815 +RE_288 = 7.4297529029E-03 + progress = 0.030640 +RE_289 = 7.3718786774E-03 + progress = 0.007790 +RE_290 = 7.3459178322E-03 + progress = 0.003522 +RE_291 = 7.2865390881E-03 + progress = 0.008083 +RE_292 = 7.3075000148E-03 - progress =-0.002877 +RE_293 = 7.3501356497E-03 - progress =-0.005835 +RE_294 = 7.4203311249E-03 - progress =-0.009550 +RE_295 = 7.4415319436E-03 - progress =-0.002857 +RE_296 = 7.4515645424E-03 - progress =-0.001348 +RE_297 = 7.4665039309E-03 - progress =-0.002005 +RE_298 = 7.4805770162E-03 - progress =-0.001885 +RE_299 = 7.4983831170E-03 - progress =-0.002380 +RE_300 = 7.4971948572E-03 -+ progress = 0.000158 +RE_301 = 7.4972478516E-03 - progress =-0.000007 +RE_302 = 7.4884809048E-03 -+ progress = 0.001169 +RE_303 = 7.4729111951E-03 -+ progress = 0.002079 +RE_304 = 7.4503821980E-03 -+ progress = 0.003015 +RE_305 = 7.4267243217E-03 -+ progress = 0.003175 +RE_306 = 7.4170217001E-03 -+ progress = 0.001306 +RE_307 = 7.4236944634E-03 - progress =-0.000900 +RE_308 = 7.4245074301E-03 - progress =-0.000110 +RE_309 = 7.4329682362E-03 - progress =-0.001140 +RE_310 = 7.4273676043E-03 -+ progress = 0.000753 +RE_311 = 7.4034707612E-03 -+ progress = 0.003217 +RE_312 = 7.3665904104E-03 -+ progress = 0.004981 +RE_313 = 7.3205270135E-03 -+ progress = 0.006253 +RE_314 = 7.2527307636E-03 + progress = 0.009261 +RE_315 = 7.1234828536E-03 + progress = 0.017821 +RE_316 = 7.0877590273E-03 + progress = 0.005015 +RE_317 = 7.0028630584E-03 + progress = 0.011978 +RE_318 = 6.9723570688E-03 + progress = 0.004356 +RE_319 = 6.9643618060E-03 + progress = 0.001147 +RE_320 = 6.9577589220E-03 + progress = 0.000948 +RE_321 = 6.9408798346E-03 + progress = 0.002426 +RE_322 = 6.8064069152E-03 + progress = 0.019374 +RE_323 = 6.4567392718E-03 + progress = 0.051373 +RE_324 = 6.2232959248E-03 + progress = 0.036155 +RE_325 = 6.1331867376E-03 + progress = 0.014479 +RE_326 = 6.0982302933E-03 + progress = 0.005700 +RE_327 = 5.7956864818E-03 + progress = 0.049612 +RE_328 = 5.6201569338E-03 + progress = 0.030286 +RE_329 = 5.5023076252E-03 + progress = 0.020969 +RE_330 = 5.3557554833E-03 + progress = 0.026635 +RE_331 = 5.2738887720E-03 + progress = 0.015286 +RE_332 = 5.1487783074E-03 + progress = 0.023723 +RE_333 = 5.0441128935E-03 + progress = 0.020328 +RE_334 = 4.9928804886E-03 + progress = 0.010157 +RE_335 = 4.9250217725E-03 + progress = 0.013591 +RE_336 = 4.8873580642E-03 + progress = 0.007647 +RE_337 = 4.8416666263E-03 + progress = 0.009349 +RE_338 = 4.8298340786E-03 + progress = 0.002444 +RE_339 = 4.8192261096E-03 + progress = 0.002196 +RE_340 = 4.8250877292E-03 - progress =-0.001216 +RE_341 = 4.8290917963E-03 - progress =-0.000830 +RE_342 = 4.8114396399E-03 + progress = 0.003655 +RE_343 = 4.7790199833E-03 + progress = 0.006738 +RE_344 = 4.7640208983E-03 + progress = 0.003139 +RE_345 = 4.6672663639E-03 + progress = 0.020309 +RE_346 = 4.5712772519E-03 + progress = 0.020566 +RE_347 = 4.5086313864E-03 + progress = 0.013704 +RE_348 = 4.3280810404E-03 + progress = 0.040045 +RE_349 = 4.1419134076E-03 + progress = 0.043014 +RE_350 = 3.9813499511E-03 + progress = 0.038766 +RE_351 = 3.9354066047E-03 + progress = 0.011540 +RE_352 = 3.9230456065E-03 + progress = 0.003141 +RE_353 = 3.9364341167E-03 - progress =-0.003413 +RE_354 = 3.9319215155E-03 -+ progress = 0.001146 +RE_355 = 3.6466507013E-03 + progress = 0.072553 +RE_356 = 3.2300525546E-03 + progress = 0.114241 +RE_357 = 2.9548314610E-03 + progress = 0.085206 +RE_358 = 2.8308151691E-03 + progress = 0.041971 +RE_359 = 2.7389145694E-03 + progress = 0.032464 +RE_360 = 2.7238028349E-03 + progress = 0.005517 +RE_361 = 2.7018401358E-03 + progress = 0.008063 +RE_362 = 2.6980757840E-03 + progress = 0.001393 +RE_363 = 2.6440851276E-03 + progress = 0.020011 +RE_364 = 2.6387772194E-03 + progress = 0.002007 +RE_365 = 2.5887309271E-03 + progress = 0.018966 +RE_366 = 2.5291504508E-03 + progress = 0.023015 +RE_367 = 2.4188308445E-03 + progress = 0.043619 +RE_368 = 2.3547508190E-03 + progress = 0.026492 +RE_369 = 2.1490498310E-03 + progress = 0.087356 +RE_370 = 1.9596580745E-03 + progress = 0.088128 +RE_371 = 1.9259455572E-03 + progress = 0.017203 +RE_372 = 1.7442564780E-03 + progress = 0.094338 +RE_373 = 1.6349528606E-03 + progress = 0.062665 +RE_374 = 1.5965474385E-03 + progress = 0.023490 +RE_375 = 1.5708893855E-03 + progress = 0.016071 +RE_376 = 1.5300722813E-03 + progress = 0.025983 +RE_377 = 1.5161503879E-03 + progress = 0.009099 +RE_378 = 1.4521294230E-03 + progress = 0.042226 +RE_379 = 1.3907171213E-03 + progress = 0.042291 +RE_380 = 1.3185170519E-03 + progress = 0.051916 +RE_381 = 1.2714252320E-03 + progress = 0.035716 +RE_382 = 1.2553547818E-03 + progress = 0.012640 +RE_383 = 1.2400599239E-03 + progress = 0.012184 +RE_384 = 1.2256568402E-03 + progress = 0.011615 +RE_385 = 1.1993277483E-03 + progress = 0.021482 +RE_386 = 1.1936784863E-03 + progress = 0.004710 +RE_387 = 1.1689424947E-03 + progress = 0.020722 +RE_388 = 1.1448840997E-03 + progress = 0.020581 +RE_389 = 1.1228628516E-03 + progress = 0.019234 +RE_390 = 9.9029895680E-04 + progress = 0.118059 +RE_391 = 9.0204397729E-04 + progress = 0.089120 +RE_392 = 8.5887066416E-04 + progress = 0.047862 +RE_393 = 8.1822297392E-04 + progress = 0.047327 +RE_394 = 7.6017049380E-04 + progress = 0.070949 +RE_395 = 7.4402420697E-04 + progress = 0.021240 +RE_396 = 7.4257382884E-04 + progress = 0.001949 +RE_397 = 7.2763403886E-04 + progress = 0.020119 +RE_398 = 7.1942514458E-04 + progress = 0.011282 +RE_399 = 7.1525675005E-04 + progress = 0.005794 +RE_400 = 7.1682476540E-04 - progress =-0.002192 +RE_401 = 7.2095641347E-04 - progress =-0.005764 +RE_402 = 7.2213992100E-04 - progress =-0.001642 +RE_403 = 7.1863683157E-04 -+ progress = 0.004851 +RE_404 = 7.1821704252E-04 -+ progress = 0.000584 +RE_405 = 7.0975175504E-04 + progress = 0.011787 +RE_406 = 7.0720737630E-04 + progress = 0.003585 +RE_407 = 6.9557360889E-04 + progress = 0.016450 +RE_408 = 6.9426638269E-04 + progress = 0.001879 +RE_409 = 6.9302401355E-04 + progress = 0.001789 +RE_410 = 6.9250176736E-04 + progress = 0.000754 +RE_411 = 6.9235771511E-04 + progress = 0.000208 +RE_412 = 6.7290450173E-04 + progress = 0.028097 +RE_413 = 6.7129923742E-04 + progress = 0.002386 +RE_414 = 6.6928968377E-04 + progress = 0.002994 +RE_415 = 6.6723486821E-04 + progress = 0.003070 +RE_416 = 6.4955226967E-04 + progress = 0.026501 +RE_417 = 6.3983916953E-04 + progress = 0.014954 +RE_418 = 6.3377003328E-04 + progress = 0.009485 +RE_419 = 6.2661080416E-04 + progress = 0.011296 +RE_420 = 6.2796599510E-04 - progress =-0.002163 +RE_421 = 6.3119706602E-04 - progress =-0.005145 +RE_422 = 6.3324539010E-04 - progress =-0.003245 +RE_423 = 6.3483948557E-04 - progress =-0.002517 +RE_424 = 6.3241260001E-04 -+ progress = 0.003823 +RE_425 = 6.2375314153E-04 + progress = 0.013693 +RE_426 = 6.2666663643E-04 - progress =-0.004671 +RE_427 = 6.3451862469E-04 - progress =-0.012530 +RE_428 = 6.2192422614E-04 + progress = 0.019849 +RE_429 = 6.1889351891E-04 + progress = 0.004873 +RE_430 = 6.1683243946E-04 + progress = 0.003330 +RE_431 = 6.2327691579E-04 - progress =-0.010448 +RE_432 = 6.1373772469E-04 + progress = 0.015305 +RE_433 = 6.1309536174E-04 + progress = 0.001047 +RE_434 = 6.1459406829E-04 - progress =-0.002444 +RE_435 = 5.9406314226E-04 + progress = 0.033406 +RE_436 = 5.9049905841E-04 + progress = 0.006000 +RE_437 = 5.8527241112E-04 + progress = 0.008851 +RE_438 = 5.7981314417E-04 + progress = 0.009328 +RE_439 = 5.7928012480E-04 + progress = 0.000919 +RE_440 = 5.7711498989E-04 + progress = 0.003738 +RE_441 = 5.5421165826E-04 + progress = 0.039686 +RE_442 = 5.4037568373E-04 + progress = 0.024965 +RE_443 = 5.0743656324E-04 + progress = 0.060956 +RE_444 = 4.9557168412E-04 + progress = 0.023382 +RE_445 = 4.6052809675E-04 + progress = 0.070713 +RE_446 = 4.4069499172E-04 + progress = 0.043066 +RE_447 = 4.2371205244E-04 + progress = 0.038537 +RE_448 = 4.2282403731E-04 + progress = 0.002096 +RE_449 = 4.1942327739E-04 + progress = 0.008043 +RE_450 = 3.9125366718E-04 + progress = 0.067163 +RE_451 = 3.8674307073E-04 + progress = 0.011529 +RE_452 = 3.8174537717E-04 + progress = 0.012923 +RE_453 = 3.5703972522E-04 + progress = 0.064718 +RE_454 = 3.5047304028E-04 + progress = 0.018392 +RE_455 = 3.4587257436E-04 + progress = 0.013126 +RE_456 = 3.2769938694E-04 + progress = 0.052543 +RE_457 = 3.1328949816E-04 + progress = 0.043973 +RE_458 = 3.1313003435E-04 + progress = 0.000509 +RE_459 = 3.0780152693E-04 + progress = 0.017017 +RE_460 = 3.0710926406E-04 + progress = 0.002249 +RE_461 = 3.0356084845E-04 + progress = 0.011554 +RE_462 = 2.9376153143E-04 + progress = 0.032281 +RE_463 = 2.8644252290E-04 + progress = 0.024915 +RE_464 = 2.8337345271E-04 + progress = 0.010714 +RE_465 = 2.8164835311E-04 + progress = 0.006088 +RE_466 = 2.7433125098E-04 + progress = 0.025980 +RE_467 = 2.7489162348E-04 - progress =-0.002043 +RE_468 = 2.7572779669E-04 - progress =-0.003042 +RE_469 = 2.7491375137E-04 -+ progress = 0.002952 +RE_470 = 2.7323720438E-04 + progress = 0.006098 +RE_471 = 2.7344541601E-04 - progress =-0.000762 +RE_472 = 2.7352634406E-04 - progress =-0.000296 +RE_473 = 2.7458182461E-04 - progress =-0.003859 +RE_474 = 2.7504674155E-04 - progress =-0.001693 +RE_475 = 2.7619711943E-04 - progress =-0.004182 +RE_476 = 2.7791869663E-04 - progress =-0.006233 +RE_477 = 2.7856404816E-04 - progress =-0.002322 +RE_478 = 2.8057677687E-04 - progress =-0.007225 +RE_479 = 2.8097110844E-04 - progress =-0.001405 +RE_480 = 2.8086842115E-04 -+ progress = 0.000365 +RE_481 = 2.8090174489E-04 - progress =-0.000119 +RE_482 = 2.8011917089E-04 -+ progress = 0.002786 +RE_483 = 2.7951168539E-04 -+ progress = 0.002169 +RE_484 = 2.7976101107E-04 - progress =-0.000892 +RE_485 = 2.7957688608E-04 -+ progress = 0.000658 +RE_486 = 2.7964651709E-04 - progress =-0.000249 +RE_487 = 2.7963329445E-04 -+ progress = 0.000047 +RE_488 = 2.7968752394E-04 - progress =-0.000194 +RE_489 = 2.7967834406E-04 -+ progress = 0.000033 +RE_490 = 2.7961714131E-04 -+ progress = 0.000219 +RE_491 = 2.7952312049E-04 -+ progress = 0.000336 +RE_492 = 2.7939832300E-04 -+ progress = 0.000446 +RE_493 = 2.7952721128E-04 - progress =-0.000461 +RE_494 = 2.7952245245E-04 -+ progress = 0.000017 +RE_495 = 2.7951061677E-04 -+ progress = 0.000042 +RE_496 = 2.7931651218E-04 -+ progress = 0.000694 +RE_497 = 2.7872624045E-04 -+ progress = 0.002113 +RE_498 = 2.7759874437E-04 -+ progress = 0.004045 +RE_499 = 2.7426732103E-04 -+ progress = 0.012001 +RE_500 = 2.7115343803E-04 + progress = 0.011353 +RE_501 = 2.7003462356E-04 + progress = 0.004126 +RE_502 = 2.6991609410E-04 + progress = 0.000439 +RE_503 = 2.6417927786E-04 + progress = 0.021254 +RE_504 = 2.6317094296E-04 + progress = 0.003817 +RE_505 = 2.6020167663E-04 + progress = 0.011283 +RE_506 = 2.5603097013E-04 + progress = 0.016029 +RE_507 = 2.5333933149E-04 + progress = 0.010513 +RE_508 = 2.5030832549E-04 + progress = 0.011964 +RE_509 = 2.4819505577E-04 + progress = 0.008443 +RE_510 = 2.4678815640E-04 + progress = 0.005669 +RE_511 = 2.4600109357E-04 + progress = 0.003189 +RE_512 = 2.4397121767E-04 + progress = 0.008251 +RE_513 = 2.4242155900E-04 + progress = 0.006352 +RE_514 = 2.4128992868E-04 + progress = 0.004668 +RE_515 = 2.3742073590E-04 + progress = 0.016035 +RE_516 = 2.3622675408E-04 + progress = 0.005029 +RE_517 = 2.3066933904E-04 + progress = 0.023526 +RE_518 = 2.2860622608E-04 + progress = 0.008944 +RE_519 = 2.2692772327E-04 + progress = 0.007342 +RE_520 = 2.2172798966E-04 + progress = 0.022914 +RE_521 = 2.1291788480E-04 + progress = 0.039734 +RE_522 = 2.1174420740E-04 + progress = 0.005512 +RE_523 = 2.0341874257E-04 + progress = 0.039319 +RE_524 = 1.9639703606E-04 + progress = 0.034518 +RE_525 = 1.9595897805E-04 + progress = 0.002230 +RE_526 = 1.8553734598E-04 + progress = 0.053183 +RE_527 = 1.8029425947E-04 + progress = 0.028259 +RE_528 = 1.7339231384E-04 + progress = 0.038282 +RE_529 = 1.7083892859E-04 + progress = 0.014726 +RE_530 = 1.6752582332E-04 + progress = 0.019393 +RE_531 = 1.3207220048E-04 + progress = 0.211631 +RE_532 = 1.1219691462E-04 + progress = 0.150488 +RE_533 = 1.0981494229E-04 + progress = 0.021230 +RE_534 = 1.0943420254E-04 + progress = 0.003467 +RE_535 = 1.0791862814E-04 + progress = 0.013849 +RE_536 = 1.0808623836E-04 - progress =-0.001553 +RE_537 = 1.0424128313E-04 + progress = 0.035573 +RE_538 = 1.0435447073E-04 - progress =-0.001086 +RE_539 = 1.0381922971E-04 + progress = 0.005129 +RE_540 = 1.0346473791E-04 + progress = 0.003415 +RE_541 = 9.8715441887E-05 + progress = 0.045903 +RE_542 = 9.5825580434E-05 + progress = 0.029275 +RE_543 = 9.4757274761E-05 + progress = 0.011148 +RE_544 = 9.2000299671E-05 + progress = 0.029095 +RE_545 = 9.1329889380E-05 + progress = 0.007287 +RE_546 = 9.1956807616E-05 - progress =-0.006864 +RE_547 = 9.2758686063E-05 - progress =-0.008720 +RE_548 = 8.9377487361E-05 + progress = 0.036452 +RE_549 = 9.0235844850E-05 - progress =-0.009604 +RE_550 = 9.1471775730E-05 - progress =-0.013697 +RE_551 = 8.8686118879E-05 + progress = 0.030454 +RE_552 = 8.7629874121E-05 + progress = 0.011910 +RE_553 = 8.7069209010E-05 + progress = 0.006398 +RE_554 = 8.6889331551E-05 + progress = 0.002066 +RE_555 = 8.7010865324E-05 - progress =-0.001399 +RE_556 = 8.7024611368E-05 - progress =-0.000158 +RE_557 = 8.6394234565E-05 + progress = 0.007244 +RE_558 = 8.6075916900E-05 + progress = 0.003684 +RE_559 = 8.5989727814E-05 + progress = 0.001001 +RE_560 = 8.4234036405E-05 + progress = 0.020417 +RE_561 = 8.3207393629E-05 + progress = 0.012188 +RE_562 = 8.2234574778E-05 + progress = 0.011691 +RE_563 = 8.1948703874E-05 + progress = 0.003476 +RE_564 = 7.8853973158E-05 + progress = 0.037764 +RE_565 = 7.7338111469E-05 + progress = 0.019224 +RE_566 = 7.6047630767E-05 + progress = 0.016686 +RE_567 = 7.5696734625E-05 + progress = 0.004614 +RE_568 = 7.5715390755E-05 - progress =-0.000246 +RE_569 = 7.5729858020E-05 - progress =-0.000191 +RE_570 = 7.3673236434E-05 + progress = 0.027157 +RE_571 = 7.3676835303E-05 - progress =-0.000049 +RE_572 = 7.3642087075E-05 + progress = 0.000472 +RE_573 = 7.3092621447E-05 + progress = 0.007461 +RE_574 = 7.2924877721E-05 + progress = 0.002295 +RE_575 = 7.2111949501E-05 + progress = 0.011147 +RE_576 = 7.1861926399E-05 + progress = 0.003467 +RE_577 = 7.1307732856E-05 + progress = 0.007712 +RE_578 = 7.0357840780E-05 + progress = 0.013321 +RE_579 = 6.9783430469E-05 + progress = 0.008164 +RE_580 = 6.9314601677E-05 + progress = 0.006718 +RE_581 = 6.8748123015E-05 + progress = 0.008173 +RE_582 = 6.8587598219E-05 + progress = 0.002335 +RE_583 = 6.8530930884E-05 + progress = 0.000826 +RE_584 = 6.8360683947E-05 + progress = 0.002484 +RE_585 = 6.8054836021E-05 + progress = 0.004474 +RE_586 = 6.6517246918E-05 + progress = 0.022593 +RE_587 = 6.5081523001E-05 + progress = 0.021584 +RE_588 = 6.3558463017E-05 + progress = 0.023402 +RE_589 = 6.2089308093E-05 + progress = 0.023115 +RE_590 = 6.1630118577E-05 + progress = 0.007396 +RE_591 = 5.6502802007E-05 + progress = 0.083195 +RE_592 = 5.4347061277E-05 + progress = 0.038153 +RE_593 = 5.0988426110E-05 + progress = 0.061800 +RE_594 = 4.7215523335E-05 + progress = 0.073995 +RE_595 = 4.4206773150E-05 + progress = 0.063724 +RE_596 = 4.3474894834E-05 + progress = 0.016556 +RE_597 = 4.1604221476E-05 + progress = 0.043029 +RE_598 = 3.7331487601E-05 + progress = 0.102700 +RE_599 = 3.6779981342E-05 + progress = 0.014773 +RE_600 = 3.0854104192E-05 + progress = 0.161117 +RE_601 = 3.0730346726E-05 + progress = 0.004011 +RE_602 = 3.0582314545E-05 + progress = 0.004817 +RE_603 = 2.8736528948E-05 + progress = 0.060355 +RE_604 = 2.8405002691E-05 + progress = 0.011537 +RE_605 = 2.8151115031E-05 + progress = 0.008938 +RE_606 = 2.3445156817E-05 + progress = 0.167168 +RE_607 = 2.2293824679E-05 + progress = 0.049107 +RE_608 = 1.9796409107E-05 + progress = 0.112023 +RE_609 = 1.9284241149E-05 + progress = 0.025872 +RE_610 = 1.9287239935E-05 - progress =-0.000156 +RE_611 = 1.5336301290E-05 + progress = 0.204847 +RE_612 = 1.3850698482E-05 + progress = 0.096868 +RE_613 = 1.3003399001E-05 + progress = 0.061174 +RE_614 = 1.2778936017E-05 + progress = 0.017262 +RE_615 = 1.2991984699E-05 - progress =-0.016672 +RE_616 = 1.2965391415E-05 -+ progress = 0.002047 +RE_617 = 1.2653655407E-05 + progress = 0.024044 +RE_618 = 1.2485555100E-05 + progress = 0.013285 +RE_619 = 1.2415615889E-05 + progress = 0.005602 +RE_620 = 1.2528928389E-05 - progress =-0.009127 +RE_621 = 1.2653220406E-05 - progress =-0.009920 +RE_622 = 1.2578160019E-05 -+ progress = 0.005932 +RE_623 = 1.2381478975E-05 + progress = 0.015637 +RE_624 = 1.2199303486E-05 + progress = 0.014714 +RE_625 = 1.2218484797E-05 - progress =-0.001572 +RE_626 = 1.2088253920E-05 + progress = 0.010659 +RE_627 = 1.2071326257E-05 + progress = 0.001400 +RE_628 = 1.1986736778E-05 + progress = 0.007007 +RE_629 = 1.1997173871E-05 - progress =-0.000871 +RE_630 = 1.2035443479E-05 - progress =-0.003190 +RE_631 = 1.2072851813E-05 - progress =-0.003108 +RE_632 = 1.2032977996E-05 -+ progress = 0.003303 +RE_633 = 1.2006019268E-05 -+ progress = 0.002240 +RE_634 = 1.1970631590E-05 + progress = 0.002947 +RE_635 = 1.1969223056E-05 + progress = 0.000118 +RE_636 = 1.1976665977E-05 - progress =-0.000622 +RE_637 = 1.1960343330E-05 + progress = 0.001363 +RE_638 = 1.1958507296E-05 + progress = 0.000154 +RE_639 = 1.1801427848E-05 + progress = 0.013135 +RE_640 = 1.1680015941E-05 + progress = 0.010288 +RE_641 = 1.1669962464E-05 + progress = 0.000861 +RE_642 = 1.1526181249E-05 + progress = 0.012321 +RE_643 = 1.1350398481E-05 + progress = 0.015251 +RE_644 = 1.1011128801E-05 + progress = 0.029891 +RE_645 = 1.1007364175E-05 + progress = 0.000342 +RE_646 = 1.0970474411E-05 + progress = 0.003351 +RE_647 = 1.0905666235E-05 + progress = 0.005908 +RE_648 = 1.0831696215E-05 + progress = 0.006783 +RE_649 = 1.0756292838E-05 + progress = 0.006961 +RE_650 = 1.0650436328E-05 + progress = 0.009841 +RE_651 = 1.0525645193E-05 + progress = 0.011717 +RE_652 = 1.0525768830E-05 - progress =-0.000012 +RE_653 = 1.0517481857E-05 + progress = 0.000787 +RE_654 = 1.0535503167E-05 - progress =-0.001713 +RE_655 = 1.0457825907E-05 + progress = 0.007373 +RE_656 = 1.0218493183E-05 + progress = 0.022886 +RE_657 = 1.0070732328E-05 + progress = 0.014460 +RE_658 = 9.6945550259E-06 + progress = 0.037354 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 658 +Total number of matrix-vector products: 658 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.9041 +--Everything below is processor times-- +Total time: 0.8991 + Initialization time: 0.0282 + init interaction: 0.0000 + init Dmatrix: 0.0055 + FFT setup: 0.0220 + make particle: 0.0001 + Internal fields: 0.8701 + one solution: 0.8701 + matvec products: 0.8424 + incident beam: 0.0006 + init solver: 0.0018 + one iteration: 0.0016 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.25/CrossSec-Y new file mode 100644 index 00000000..97faed8a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.441335225e-24 +Qext = 7.843575729e-29 +Cabs = 9.462353019e-25 +Qabs = 5.149300537e-29 +Cenh = 1.4413352249E-24 +Crad = 4.9509992294E-25 + +EELS and Cathodoluminescence + +Peels = 3.1934965031E-03 +Pcl = 1.0969688698E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.25/log new file mode 100644 index 00000000..b0c14a7a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.25/log @@ -0,0 +1,698 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.25 -grid 11 -lambda 381.4898413034192 -m 0.05 1.86 ' +lambda: 381.4898413 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 0.05+1.86i +Dipoles/lambda: 27.9759 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.259642797 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:1831.714625+156.5463411i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.5629567156E-01 + progress = 0.143704 +RE_002 = 8.1470771192E-01 + progress = 0.048567 +RE_003 = 8.3388518962E-01 - progress =-0.023539 +RE_004 = 8.4990062819E-01 - progress =-0.019206 +RE_005 = 8.5840036407E-01 - progress =-0.010001 +RE_006 = 8.5431992501E-01 -+ progress = 0.004754 +RE_007 = 7.8586934848E-01 + progress = 0.080123 +RE_008 = 7.5187994531E-01 + progress = 0.043251 +RE_009 = 6.4784759687E-01 + progress = 0.138363 +RE_010 = 5.5562683874E-01 + progress = 0.142349 +RE_011 = 5.3206353021E-01 + progress = 0.042409 +RE_012 = 5.3063616399E-01 + progress = 0.002683 +RE_013 = 5.1997206534E-01 + progress = 0.020097 +RE_014 = 4.8061417402E-01 + progress = 0.075692 +RE_015 = 4.5594576335E-01 + progress = 0.051327 +RE_016 = 4.0398814593E-01 + progress = 0.113956 +RE_017 = 3.9185982227E-01 + progress = 0.030021 +RE_018 = 3.8565419413E-01 + progress = 0.015836 +RE_019 = 3.8563281261E-01 + progress = 0.000055 +RE_020 = 3.6538464218E-01 + progress = 0.052506 +RE_021 = 3.5975978704E-01 + progress = 0.015394 +RE_022 = 3.5145579748E-01 + progress = 0.023082 +RE_023 = 3.4850849162E-01 + progress = 0.008386 +RE_024 = 3.2746376037E-01 + progress = 0.060385 +RE_025 = 3.2666587857E-01 + progress = 0.002437 +RE_026 = 3.2586450039E-01 + progress = 0.002453 +RE_027 = 3.2272752091E-01 + progress = 0.009627 +RE_028 = 2.9122078629E-01 + progress = 0.097626 +RE_029 = 2.7590988709E-01 + progress = 0.052575 +RE_030 = 2.7497210552E-01 + progress = 0.003399 +RE_031 = 2.7423470380E-01 + progress = 0.002682 +RE_032 = 2.7308013087E-01 + progress = 0.004210 +RE_033 = 2.7279753457E-01 + progress = 0.001035 +RE_034 = 2.7356526648E-01 - progress =-0.002814 +RE_035 = 2.7095026954E-01 + progress = 0.009559 +RE_036 = 2.3905708987E-01 + progress = 0.117709 +RE_037 = 2.1708644252E-01 + progress = 0.091905 +RE_038 = 2.0736988350E-01 + progress = 0.044759 +RE_039 = 2.0210115182E-01 + progress = 0.025407 +RE_040 = 1.9197157268E-01 + progress = 0.050121 +RE_041 = 1.8794580785E-01 + progress = 0.020971 +RE_042 = 1.8481844161E-01 + progress = 0.016640 +RE_043 = 1.8174003436E-01 + progress = 0.016656 +RE_044 = 1.7731291738E-01 + progress = 0.024360 +RE_045 = 1.7722025220E-01 + progress = 0.000523 +RE_046 = 1.7738072134E-01 - progress =-0.000905 +RE_047 = 1.7785686048E-01 - progress =-0.002684 +RE_048 = 1.7850975063E-01 - progress =-0.003671 +RE_049 = 1.7927244992E-01 - progress =-0.004273 +RE_050 = 1.8057170955E-01 - progress =-0.007247 +RE_051 = 1.8144191670E-01 - progress =-0.004819 +RE_052 = 1.8228178628E-01 - progress =-0.004629 +RE_053 = 1.8163726869E-01 -+ progress = 0.003536 +RE_054 = 1.8134106903E-01 -+ progress = 0.001631 +RE_055 = 1.7957886755E-01 -+ progress = 0.009718 +RE_056 = 1.7801899949E-01 -+ progress = 0.008686 +RE_057 = 1.7726771460E-01 -+ progress = 0.004220 +RE_058 = 1.7658856839E-01 + progress = 0.003831 +RE_059 = 1.7615073426E-01 + progress = 0.002479 +RE_060 = 1.7565325707E-01 + progress = 0.002824 +RE_061 = 1.7524404654E-01 + progress = 0.002330 +RE_062 = 1.7496396452E-01 + progress = 0.001598 +RE_063 = 1.7474317832E-01 + progress = 0.001262 +RE_064 = 1.7486318144E-01 - progress =-0.000687 +RE_065 = 1.7484617251E-01 -+ progress = 0.000097 +RE_066 = 1.7495849114E-01 - progress =-0.000642 +RE_067 = 1.7502584828E-01 - progress =-0.000385 +RE_068 = 1.7510944559E-01 - progress =-0.000478 +RE_069 = 1.7526029662E-01 - progress =-0.000861 +RE_070 = 1.7524925179E-01 -+ progress = 0.000063 +RE_071 = 1.7537210225E-01 - progress =-0.000701 +RE_072 = 1.7554319224E-01 - progress =-0.000976 +RE_073 = 1.7588869069E-01 - progress =-0.001968 +RE_074 = 1.7690094067E-01 - progress =-0.005755 +RE_075 = 1.7757963566E-01 - progress =-0.003837 +RE_076 = 1.7864647555E-01 - progress =-0.006008 +RE_077 = 1.7879434346E-01 - progress =-0.000828 +RE_078 = 1.7890351618E-01 - progress =-0.000611 +RE_079 = 1.7990556781E-01 - progress =-0.005601 +RE_080 = 1.8040794927E-01 - progress =-0.002792 +RE_081 = 1.8036480413E-01 -+ progress = 0.000239 +RE_082 = 1.8046334966E-01 - progress =-0.000546 +RE_083 = 1.8057396164E-01 - progress =-0.000613 +RE_084 = 1.8058340622E-01 - progress =-0.000052 +RE_085 = 1.8041709432E-01 -+ progress = 0.000921 +RE_086 = 1.8063244183E-01 - progress =-0.001194 +RE_087 = 1.8043805129E-01 -+ progress = 0.001076 +RE_088 = 1.8039099569E-01 -+ progress = 0.000261 +RE_089 = 1.8047876805E-01 - progress =-0.000487 +RE_090 = 1.8036568359E-01 -+ progress = 0.000627 +RE_091 = 1.8027041271E-01 -+ progress = 0.000528 +RE_092 = 1.7968535671E-01 -+ progress = 0.003245 +RE_093 = 1.7915002584E-01 -+ progress = 0.002979 +RE_094 = 1.7863894071E-01 -+ progress = 0.002853 +RE_095 = 1.7854885034E-01 -+ progress = 0.000504 +RE_096 = 1.7829827821E-01 -+ progress = 0.001403 +RE_097 = 1.7824630163E-01 -+ progress = 0.000292 +RE_098 = 1.7823800822E-01 -+ progress = 0.000047 +RE_099 = 1.7821683989E-01 -+ progress = 0.000119 +RE_100 = 1.7821572913E-01 -+ progress = 0.000006 +RE_101 = 1.7797004666E-01 -+ progress = 0.001379 +RE_102 = 1.7775815534E-01 -+ progress = 0.001191 +RE_103 = 1.7566418792E-01 -+ progress = 0.011780 +RE_104 = 1.7412354282E-01 + progress = 0.008770 +RE_105 = 1.7184453058E-01 + progress = 0.013088 +RE_106 = 1.7051603898E-01 + progress = 0.007731 +RE_107 = 1.6934799859E-01 + progress = 0.006850 +RE_108 = 1.6721578598E-01 + progress = 0.012591 +RE_109 = 1.6553188178E-01 + progress = 0.010070 +RE_110 = 1.6532018577E-01 + progress = 0.001279 +RE_111 = 1.6515762246E-01 + progress = 0.000983 +RE_112 = 1.6457050269E-01 + progress = 0.003555 +RE_113 = 1.6377352327E-01 + progress = 0.004843 +RE_114 = 1.6142473894E-01 + progress = 0.014342 +RE_115 = 1.6032884715E-01 + progress = 0.006789 +RE_116 = 1.6039482999E-01 - progress =-0.000412 +RE_117 = 1.5803024877E-01 + progress = 0.014742 +RE_118 = 1.5573421543E-01 + progress = 0.014529 +RE_119 = 1.5492233741E-01 + progress = 0.005213 +RE_120 = 1.5476690510E-01 + progress = 0.001003 +RE_121 = 1.5429209242E-01 + progress = 0.003068 +RE_122 = 1.5383951112E-01 + progress = 0.002933 +RE_123 = 1.5211728956E-01 + progress = 0.011195 +RE_124 = 1.5118190650E-01 + progress = 0.006149 +RE_125 = 1.5056577558E-01 + progress = 0.004075 +RE_126 = 1.4977796780E-01 + progress = 0.005232 +RE_127 = 1.4775988870E-01 + progress = 0.013474 +RE_128 = 1.4391088516E-01 + progress = 0.026049 +RE_129 = 1.3880275221E-01 + progress = 0.035495 +RE_130 = 1.3516904841E-01 + progress = 0.026179 +RE_131 = 1.2387959979E-01 + progress = 0.083521 +RE_132 = 1.2196368889E-01 + progress = 0.015466 +RE_133 = 1.1941945245E-01 + progress = 0.020861 +RE_134 = 1.1290259267E-01 + progress = 0.054571 +RE_135 = 1.0475965927E-01 + progress = 0.072124 +RE_136 = 1.0329588429E-01 + progress = 0.013973 +RE_137 = 1.0066860273E-01 + progress = 0.025435 +RE_138 = 9.7890380405E-02 + progress = 0.027598 +RE_139 = 9.5463107403E-02 + progress = 0.024796 +RE_140 = 9.3241243160E-02 + progress = 0.023275 +RE_141 = 9.0837435327E-02 + progress = 0.025781 +RE_142 = 8.9658056517E-02 + progress = 0.012983 +RE_143 = 8.9652085718E-02 + progress = 0.000067 +RE_144 = 8.9342292714E-02 + progress = 0.003456 +RE_145 = 8.9343930695E-02 - progress =-0.000018 +RE_146 = 8.8961548157E-02 + progress = 0.004280 +RE_147 = 8.8744026927E-02 + progress = 0.002445 +RE_148 = 8.8159854965E-02 + progress = 0.006583 +RE_149 = 8.7617902555E-02 + progress = 0.006147 +RE_150 = 8.6117725852E-02 + progress = 0.017122 +RE_151 = 8.6154157839E-02 - progress =-0.000423 +RE_152 = 8.6159881481E-02 - progress =-0.000066 +RE_153 = 8.5397635735E-02 + progress = 0.008847 +RE_154 = 8.4522210368E-02 + progress = 0.010251 +RE_155 = 8.4448428524E-02 + progress = 0.000873 +RE_156 = 8.4295573886E-02 + progress = 0.001810 +RE_157 = 8.4216262174E-02 + progress = 0.000941 +RE_158 = 8.4149975875E-02 + progress = 0.000787 +RE_159 = 8.3868896274E-02 + progress = 0.003340 +RE_160 = 8.3671926159E-02 + progress = 0.002349 +RE_161 = 8.3436822923E-02 + progress = 0.002810 +RE_162 = 8.3468555559E-02 - progress =-0.000380 +RE_163 = 8.3539709070E-02 - progress =-0.000852 +RE_164 = 8.3588718100E-02 - progress =-0.000587 +RE_165 = 8.3830906727E-02 - progress =-0.002897 +RE_166 = 8.4025889360E-02 - progress =-0.002326 +RE_167 = 8.4253321038E-02 - progress =-0.002707 +RE_168 = 8.4406943290E-02 - progress =-0.001823 +RE_169 = 8.4444429794E-02 - progress =-0.000444 +RE_170 = 8.4544590093E-02 - progress =-0.001186 +RE_171 = 8.4596190497E-02 - progress =-0.000610 +RE_172 = 8.4434873406E-02 -+ progress = 0.001907 +RE_173 = 8.4436736974E-02 - progress =-0.000022 +RE_174 = 8.3963232180E-02 -+ progress = 0.005608 +RE_175 = 8.3004422189E-02 + progress = 0.011419 +RE_176 = 8.2688885256E-02 + progress = 0.003801 +RE_177 = 8.2678616352E-02 + progress = 0.000124 +RE_178 = 8.2318678723E-02 + progress = 0.004353 +RE_179 = 8.1103352207E-02 + progress = 0.014764 +RE_180 = 7.9472403911E-02 + progress = 0.020110 +RE_181 = 7.8630480540E-02 + progress = 0.010594 +RE_182 = 7.5962042968E-02 + progress = 0.033936 +RE_183 = 7.4606464803E-02 + progress = 0.017845 +RE_184 = 7.2759361448E-02 + progress = 0.024758 +RE_185 = 7.2420175701E-02 + progress = 0.004662 +RE_186 = 7.0506737276E-02 + progress = 0.026421 +RE_187 = 6.7349781464E-02 + progress = 0.044775 +RE_188 = 6.7267873944E-02 + progress = 0.001216 +RE_189 = 6.3741279066E-02 + progress = 0.052426 +RE_190 = 6.1443527032E-02 + progress = 0.036048 +RE_191 = 5.9501145063E-02 + progress = 0.031612 +RE_192 = 5.7831811421E-02 + progress = 0.028055 +RE_193 = 5.6512047971E-02 + progress = 0.022821 +RE_194 = 5.6321533903E-02 + progress = 0.003371 +RE_195 = 5.5035100927E-02 + progress = 0.022841 +RE_196 = 5.3904290460E-02 + progress = 0.020547 +RE_197 = 5.3384007429E-02 + progress = 0.009652 +RE_198 = 5.1617423199E-02 + progress = 0.033092 +RE_199 = 4.9917074368E-02 + progress = 0.032941 +RE_200 = 4.8440229256E-02 + progress = 0.029586 +RE_201 = 4.6761412562E-02 + progress = 0.034657 +RE_202 = 4.4124756988E-02 + progress = 0.056385 +RE_203 = 4.3394650978E-02 + progress = 0.016546 +RE_204 = 4.2983959881E-02 + progress = 0.009464 +RE_205 = 4.2845242409E-02 + progress = 0.003227 +RE_206 = 4.2293579773E-02 + progress = 0.012876 +RE_207 = 4.2293433588E-02 + progress = 0.000003 +RE_208 = 4.2305279225E-02 - progress =-0.000280 +RE_209 = 4.2337009644E-02 - progress =-0.000750 +RE_210 = 4.2394436339E-02 - progress =-0.001356 +RE_211 = 4.2062623181E-02 + progress = 0.007827 +RE_212 = 4.1626333112E-02 + progress = 0.010372 +RE_213 = 4.1358409022E-02 + progress = 0.006436 +RE_214 = 3.7555092477E-02 + progress = 0.091960 +RE_215 = 3.3097244117E-02 + progress = 0.118702 +RE_216 = 3.1708372350E-02 + progress = 0.041963 +RE_217 = 3.0503920436E-02 + progress = 0.037985 +RE_218 = 2.9347219633E-02 + progress = 0.037920 +RE_219 = 2.9107157551E-02 + progress = 0.008180 +RE_220 = 2.8731590101E-02 + progress = 0.012903 +RE_221 = 2.8662952042E-02 + progress = 0.002389 +RE_222 = 2.8676373824E-02 - progress =-0.000468 +RE_223 = 2.8660219639E-02 + progress = 0.000563 +RE_224 = 2.5415080119E-02 + progress = 0.113228 +RE_225 = 2.3989947954E-02 + progress = 0.056074 +RE_226 = 1.8817387333E-02 + progress = 0.215614 +RE_227 = 1.8693807638E-02 + progress = 0.006567 +RE_228 = 1.8668160723E-02 + progress = 0.001372 +RE_229 = 1.8848328265E-02 - progress =-0.009651 +RE_230 = 1.8892781804E-02 - progress =-0.002358 +RE_231 = 1.8568790729E-02 + progress = 0.017149 +RE_232 = 1.8441314739E-02 + progress = 0.006865 +RE_233 = 1.7745812104E-02 + progress = 0.037714 +RE_234 = 1.7345568205E-02 + progress = 0.022554 +RE_235 = 1.7004429839E-02 + progress = 0.019667 +RE_236 = 1.6000123312E-02 + progress = 0.059061 +RE_237 = 1.5197550466E-02 + progress = 0.050160 +RE_238 = 1.4878941408E-02 + progress = 0.020965 +RE_239 = 1.4574305992E-02 + progress = 0.020474 +RE_240 = 1.4263443767E-02 + progress = 0.021329 +RE_241 = 1.4031773627E-02 + progress = 0.016242 +RE_242 = 1.3980932969E-02 + progress = 0.003623 +RE_243 = 1.3642141553E-02 + progress = 0.024232 +RE_244 = 1.2949469289E-02 + progress = 0.050774 +RE_245 = 1.2728844389E-02 + progress = 0.017037 +RE_246 = 1.2539107197E-02 + progress = 0.014906 +RE_247 = 1.2328320224E-02 + progress = 0.016810 +RE_248 = 1.2249240365E-02 + progress = 0.006414 +RE_249 = 1.2046193157E-02 + progress = 0.016576 +RE_250 = 1.1745639687E-02 + progress = 0.024950 +RE_251 = 1.1670342628E-02 + progress = 0.006411 +RE_252 = 1.1383717786E-02 + progress = 0.024560 +RE_253 = 1.1070336552E-02 + progress = 0.027529 +RE_254 = 1.0890857579E-02 + progress = 0.016213 +RE_255 = 1.0812243546E-02 + progress = 0.007218 +RE_256 = 1.0818736546E-02 - progress =-0.000601 +RE_257 = 1.0861230929E-02 - progress =-0.003928 +RE_258 = 1.0880990445E-02 - progress =-0.001819 +RE_259 = 1.1010886345E-02 - progress =-0.011938 +RE_260 = 1.1143844395E-02 - progress =-0.012075 +RE_261 = 1.1079671512E-02 -+ progress = 0.005759 +RE_262 = 1.1287036994E-02 - progress =-0.018716 +RE_263 = 1.1490039536E-02 - progress =-0.017985 +RE_264 = 1.1705234020E-02 - progress =-0.018729 +RE_265 = 1.1685940883E-02 -+ progress = 0.001648 +RE_266 = 1.1722195093E-02 - progress =-0.003102 +RE_267 = 1.1757227847E-02 - progress =-0.002989 +RE_268 = 1.1921878164E-02 - progress =-0.014004 +RE_269 = 1.1915131627E-02 -+ progress = 0.000566 +RE_270 = 1.1865244900E-02 -+ progress = 0.004187 +RE_271 = 1.1601196585E-02 -+ progress = 0.022254 +RE_272 = 1.0990644216E-02 -+ progress = 0.052628 +RE_273 = 1.0748310878E-02 + progress = 0.022049 +RE_274 = 1.0148883523E-02 + progress = 0.055769 +RE_275 = 8.9361814107E-03 + progress = 0.119491 +RE_276 = 8.3278187163E-03 + progress = 0.068079 +RE_277 = 7.7265322403E-03 + progress = 0.072202 +RE_278 = 7.6418664872E-03 + progress = 0.010958 +RE_279 = 7.6072700251E-03 + progress = 0.004527 +RE_280 = 7.4976928594E-03 + progress = 0.014404 +RE_281 = 7.6081082469E-03 - progress =-0.014727 +RE_282 = 7.7599522090E-03 - progress =-0.019958 +RE_283 = 7.2022772965E-03 + progress = 0.071866 +RE_284 = 7.1669918778E-03 + progress = 0.004899 +RE_285 = 7.0057864902E-03 + progress = 0.022493 +RE_286 = 6.8372696862E-03 + progress = 0.024054 +RE_287 = 6.8313755408E-03 + progress = 0.000862 +RE_288 = 6.5080460308E-03 + progress = 0.047330 +RE_289 = 6.4810657593E-03 + progress = 0.004146 +RE_290 = 6.3174264635E-03 + progress = 0.025249 +RE_291 = 6.0833563354E-03 + progress = 0.037052 +RE_292 = 6.1660585471E-03 - progress =-0.013595 +RE_293 = 5.8171499643E-03 + progress = 0.056585 +RE_294 = 5.6320035019E-03 + progress = 0.031828 +RE_295 = 5.1566513042E-03 + progress = 0.084402 +RE_296 = 4.5264529252E-03 + progress = 0.122211 +RE_297 = 4.1633273160E-03 + progress = 0.080223 +RE_298 = 3.9258082636E-03 + progress = 0.057050 +RE_299 = 3.8735834541E-03 + progress = 0.013303 +RE_300 = 3.8799305510E-03 - progress =-0.001639 +RE_301 = 3.7187924628E-03 + progress = 0.041531 +RE_302 = 3.6212825563E-03 + progress = 0.026221 +RE_303 = 3.5654614337E-03 + progress = 0.015415 +RE_304 = 3.5308966360E-03 + progress = 0.009694 +RE_305 = 3.5158168284E-03 + progress = 0.004271 +RE_306 = 3.5124791757E-03 + progress = 0.000949 +RE_307 = 3.5175405814E-03 - progress =-0.001441 +RE_308 = 3.5096900675E-03 + progress = 0.002232 +RE_309 = 3.4932522695E-03 + progress = 0.004684 +RE_310 = 3.4792827902E-03 + progress = 0.003999 +RE_311 = 3.4815518274E-03 - progress =-0.000652 +RE_312 = 3.4744827698E-03 + progress = 0.002030 +RE_313 = 3.4644900326E-03 + progress = 0.002876 +RE_314 = 3.4472881793E-03 + progress = 0.004965 +RE_315 = 3.4454306029E-03 + progress = 0.000539 +RE_316 = 3.4419033420E-03 + progress = 0.001024 +RE_317 = 3.4089080965E-03 + progress = 0.009586 +RE_318 = 3.4043326270E-03 + progress = 0.001342 +RE_319 = 3.3589570969E-03 + progress = 0.013329 +RE_320 = 3.3327883643E-03 + progress = 0.007791 +RE_321 = 3.3118186707E-03 + progress = 0.006292 +RE_322 = 3.3074344115E-03 + progress = 0.001324 +RE_323 = 3.2107547809E-03 + progress = 0.029231 +RE_324 = 3.1416677956E-03 + progress = 0.021517 +RE_325 = 3.0853276423E-03 + progress = 0.017933 +RE_326 = 3.0209365647E-03 + progress = 0.020870 +RE_327 = 2.9295373324E-03 + progress = 0.030255 +RE_328 = 2.7742692695E-03 + progress = 0.053001 +RE_329 = 2.6710787839E-03 + progress = 0.037196 +RE_330 = 2.6030922030E-03 + progress = 0.025453 +RE_331 = 2.5700438265E-03 + progress = 0.012696 +RE_332 = 2.5551944518E-03 + progress = 0.005778 +RE_333 = 2.5557388651E-03 - progress =-0.000213 +RE_334 = 2.5485132646E-03 + progress = 0.002827 +RE_335 = 2.5485667702E-03 - progress =-0.000021 +RE_336 = 2.5389205993E-03 + progress = 0.003785 +RE_337 = 2.5299818599E-03 + progress = 0.003521 +RE_338 = 2.5098509151E-03 + progress = 0.007957 +RE_339 = 2.5050465211E-03 + progress = 0.001914 +RE_340 = 2.5023986806E-03 + progress = 0.001057 +RE_341 = 2.5022734859E-03 + progress = 0.000050 +RE_342 = 2.5041537716E-03 - progress =-0.000751 +RE_343 = 2.5049334039E-03 - progress =-0.000311 +RE_344 = 2.5047531469E-03 -+ progress = 0.000072 +RE_345 = 2.5009408550E-03 + progress = 0.001522 +RE_346 = 2.4741699155E-03 + progress = 0.010704 +RE_347 = 2.4337686385E-03 + progress = 0.016329 +RE_348 = 2.4076149650E-03 + progress = 0.010746 +RE_349 = 2.4082993275E-03 - progress =-0.000284 +RE_350 = 2.3281835446E-03 + progress = 0.033267 +RE_351 = 2.2386094435E-03 + progress = 0.038474 +RE_352 = 2.2039598990E-03 + progress = 0.015478 +RE_353 = 2.0575433756E-03 + progress = 0.066433 +RE_354 = 2.0093845554E-03 + progress = 0.023406 +RE_355 = 1.9823791649E-03 + progress = 0.013440 +RE_356 = 1.9454962105E-03 + progress = 0.018605 +RE_357 = 1.9050367303E-03 + progress = 0.020796 +RE_358 = 1.8918748569E-03 + progress = 0.006909 +RE_359 = 1.8651136088E-03 + progress = 0.014145 +RE_360 = 1.8091777438E-03 + progress = 0.029991 +RE_361 = 1.8071830737E-03 + progress = 0.001103 +RE_362 = 1.7837372660E-03 + progress = 0.012974 +RE_363 = 1.7860703297E-03 - progress =-0.001308 +RE_364 = 1.6735189913E-03 + progress = 0.063016 +RE_365 = 1.6316884485E-03 + progress = 0.024996 +RE_366 = 1.4718246562E-03 + progress = 0.097974 +RE_367 = 1.3990203432E-03 + progress = 0.049465 +RE_368 = 1.3085816003E-03 + progress = 0.064644 +RE_369 = 1.2513908148E-03 + progress = 0.043704 +RE_370 = 1.2202004602E-03 + progress = 0.024925 +RE_371 = 1.1795859181E-03 + progress = 0.033285 +RE_372 = 1.1268506298E-03 + progress = 0.044707 +RE_373 = 1.0957356001E-03 + progress = 0.027612 +RE_374 = 1.0509916084E-03 + progress = 0.040835 +RE_375 = 1.0498244906E-03 + progress = 0.001110 +RE_376 = 1.0395918005E-03 + progress = 0.009747 +RE_377 = 1.0417323879E-03 - progress =-0.002059 +RE_378 = 1.0509209282E-03 - progress =-0.008820 +RE_379 = 1.0571376820E-03 - progress =-0.005916 +RE_380 = 1.0572037092E-03 - progress =-0.000062 +RE_381 = 1.0612079219E-03 - progress =-0.003788 +RE_382 = 1.0693257864E-03 - progress =-0.007650 +RE_383 = 1.0782708917E-03 - progress =-0.008365 +RE_384 = 1.0816638751E-03 - progress =-0.003147 +RE_385 = 1.0822923170E-03 - progress =-0.000581 +RE_386 = 1.0863668413E-03 - progress =-0.003765 +RE_387 = 1.0803202467E-03 -+ progress = 0.005566 +RE_388 = 1.0788675101E-03 -+ progress = 0.001345 +RE_389 = 1.0839874969E-03 - progress =-0.004746 +RE_390 = 1.0872858692E-03 - progress =-0.003043 +RE_391 = 1.0931536575E-03 - progress =-0.005397 +RE_392 = 1.0951436492E-03 - progress =-0.001820 +RE_393 = 1.0905940204E-03 -+ progress = 0.004154 +RE_394 = 1.0894591511E-03 -+ progress = 0.001041 +RE_395 = 1.0743570919E-03 -+ progress = 0.013862 +RE_396 = 1.0650733548E-03 -+ progress = 0.008641 +RE_397 = 1.0497638638E-03 -+ progress = 0.014374 +RE_398 = 1.0368029501E-03 + progress = 0.012347 +RE_399 = 1.0253190416E-03 + progress = 0.011076 +RE_400 = 1.0127857145E-03 + progress = 0.012224 +RE_401 = 1.0039630888E-03 + progress = 0.008711 +RE_402 = 1.0027128342E-03 + progress = 0.001245 +RE_403 = 1.0053633418E-03 - progress =-0.002643 +RE_404 = 1.0046620571E-03 -+ progress = 0.000698 +RE_405 = 9.9359897992E-04 + progress = 0.011012 +RE_406 = 9.8643298996E-04 + progress = 0.007212 +RE_407 = 9.8344691521E-04 + progress = 0.003027 +RE_408 = 9.6471691686E-04 + progress = 0.019045 +RE_409 = 9.4213228645E-04 + progress = 0.023411 +RE_410 = 9.3667012333E-04 + progress = 0.005798 +RE_411 = 9.1300856851E-04 + progress = 0.025261 +RE_412 = 9.0361238733E-04 + progress = 0.010291 +RE_413 = 8.7757052278E-04 + progress = 0.028820 +RE_414 = 8.6299044215E-04 + progress = 0.016614 +RE_415 = 8.4544704739E-04 + progress = 0.020329 +RE_416 = 8.1453722976E-04 + progress = 0.036560 +RE_417 = 7.9971093050E-04 + progress = 0.018202 +RE_418 = 7.9665706713E-04 + progress = 0.003819 +RE_419 = 7.9386790847E-04 + progress = 0.003501 +RE_420 = 7.9386351664E-04 + progress = 0.000006 +RE_421 = 7.9084594427E-04 + progress = 0.003801 +RE_422 = 7.8751886654E-04 + progress = 0.004207 +RE_423 = 7.8704361749E-04 + progress = 0.000603 +RE_424 = 7.8613646604E-04 + progress = 0.001153 +RE_425 = 7.8556313208E-04 + progress = 0.000729 +RE_426 = 7.8497668240E-04 + progress = 0.000747 +RE_427 = 7.8288719845E-04 + progress = 0.002662 +RE_428 = 7.8149957831E-04 + progress = 0.001772 +RE_429 = 7.8064053380E-04 + progress = 0.001099 +RE_430 = 7.7746641560E-04 + progress = 0.004066 +RE_431 = 7.6891841830E-04 + progress = 0.010995 +RE_432 = 7.6712745196E-04 + progress = 0.002329 +RE_433 = 7.6069451290E-04 + progress = 0.008386 +RE_434 = 7.6008144670E-04 + progress = 0.000806 +RE_435 = 7.4559479805E-04 + progress = 0.019059 +RE_436 = 7.3781092113E-04 + progress = 0.010440 +RE_437 = 7.3041836685E-04 + progress = 0.010020 +RE_438 = 7.1839299024E-04 + progress = 0.016464 +RE_439 = 6.9586742129E-04 + progress = 0.031355 +RE_440 = 6.6592798592E-04 + progress = 0.043025 +RE_441 = 6.5555224587E-04 + progress = 0.015581 +RE_442 = 6.5322561556E-04 + progress = 0.003549 +RE_443 = 6.1906853851E-04 + progress = 0.052290 +RE_444 = 5.7631825983E-04 + progress = 0.069056 +RE_445 = 5.1576262940E-04 + progress = 0.105073 +RE_446 = 4.5437722889E-04 + progress = 0.119019 +RE_447 = 4.3941792832E-04 + progress = 0.032923 +RE_448 = 4.3412050947E-04 + progress = 0.012056 +RE_449 = 4.0474688609E-04 + progress = 0.067662 +RE_450 = 4.0247882231E-04 + progress = 0.005604 +RE_451 = 3.9303718927E-04 + progress = 0.023459 +RE_452 = 3.8385942836E-04 + progress = 0.023351 +RE_453 = 3.8372724495E-04 + progress = 0.000344 +RE_454 = 3.7805077415E-04 + progress = 0.014793 +RE_455 = 3.7080822019E-04 + progress = 0.019158 +RE_456 = 3.6677947072E-04 + progress = 0.010865 +RE_457 = 3.5800622080E-04 + progress = 0.023920 +RE_458 = 3.4908072117E-04 + progress = 0.024931 +RE_459 = 3.4544772328E-04 + progress = 0.010407 +RE_460 = 3.4305775574E-04 + progress = 0.006918 +RE_461 = 3.3981400077E-04 + progress = 0.009455 +RE_462 = 3.3121026521E-04 + progress = 0.025319 +RE_463 = 3.2438976335E-04 + progress = 0.020593 +RE_464 = 3.0851813724E-04 + progress = 0.048928 +RE_465 = 3.0217037503E-04 + progress = 0.020575 +RE_466 = 2.8574138709E-04 + progress = 0.054370 +RE_467 = 2.6898768925E-04 + progress = 0.058632 +RE_468 = 2.6526773795E-04 + progress = 0.013829 +RE_469 = 2.6418999578E-04 + progress = 0.004063 +RE_470 = 2.6360572821E-04 + progress = 0.002212 +RE_471 = 2.6666544219E-04 - progress =-0.011607 +RE_472 = 2.6790226081E-04 - progress =-0.004638 +RE_473 = 2.7115603755E-04 - progress =-0.012145 +RE_474 = 2.7300332446E-04 - progress =-0.006813 +RE_475 = 2.7728570828E-04 - progress =-0.015686 +RE_476 = 2.7686920213E-04 -+ progress = 0.001502 +RE_477 = 2.7213509954E-04 -+ progress = 0.017099 +RE_478 = 2.7053484395E-04 -+ progress = 0.005880 +RE_479 = 2.6957816669E-04 -+ progress = 0.003536 +RE_480 = 2.7091220363E-04 - progress =-0.004949 +RE_481 = 2.7239468490E-04 - progress =-0.005472 +RE_482 = 2.7372884527E-04 - progress =-0.004898 +RE_483 = 2.7089949682E-04 -+ progress = 0.010336 +RE_484 = 2.7056940019E-04 -+ progress = 0.001219 +RE_485 = 2.6778634408E-04 -+ progress = 0.010286 +RE_486 = 2.6306517702E-04 + progress = 0.017630 +RE_487 = 2.6227353624E-04 + progress = 0.003009 +RE_488 = 2.5802050611E-04 + progress = 0.016216 +RE_489 = 2.5515535938E-04 + progress = 0.011104 +RE_490 = 2.5415659288E-04 + progress = 0.003914 +RE_491 = 2.5365933919E-04 + progress = 0.001956 +RE_492 = 2.5368051497E-04 - progress =-0.000083 +RE_493 = 2.5220458575E-04 + progress = 0.005818 +RE_494 = 2.5069930108E-04 + progress = 0.005969 +RE_495 = 2.4898687050E-04 + progress = 0.006831 +RE_496 = 2.3935805630E-04 + progress = 0.038672 +RE_497 = 2.3120323560E-04 + progress = 0.034070 +RE_498 = 2.2410516493E-04 + progress = 0.030701 +RE_499 = 1.8267122573E-04 + progress = 0.184886 +RE_500 = 1.8076407830E-04 + progress = 0.010440 +RE_501 = 1.6017876296E-04 + progress = 0.113879 +RE_502 = 1.4888543490E-04 + progress = 0.070505 +RE_503 = 1.2517035984E-04 + progress = 0.159284 +RE_504 = 1.1854159006E-04 + progress = 0.052958 +RE_505 = 1.0376574836E-04 + progress = 0.124647 +RE_506 = 1.0227645651E-04 + progress = 0.014352 +RE_507 = 1.0202703352E-04 + progress = 0.002439 +RE_508 = 1.0221014449E-04 - progress =-0.001795 +RE_509 = 1.0231354962E-04 - progress =-0.001012 +RE_510 = 1.0260794064E-04 - progress =-0.002877 +RE_511 = 1.0293507124E-04 - progress =-0.003188 +RE_512 = 1.0427110079E-04 - progress =-0.012979 +RE_513 = 1.0448877421E-04 - progress =-0.002088 +RE_514 = 1.0402634680E-04 -+ progress = 0.004426 +RE_515 = 1.0388367437E-04 -+ progress = 0.001372 +RE_516 = 1.0466020430E-04 - progress =-0.007475 +RE_517 = 1.0449992560E-04 -+ progress = 0.001531 +RE_518 = 1.0352348685E-04 -+ progress = 0.009344 +RE_519 = 1.0257573871E-04 -+ progress = 0.009155 +RE_520 = 1.0090317878E-04 + progress = 0.016306 +RE_521 = 1.0026862244E-04 + progress = 0.006289 +RE_522 = 9.8326040128E-05 + progress = 0.019374 +RE_523 = 9.6645453801E-05 + progress = 0.017092 +RE_524 = 9.1861551424E-05 + progress = 0.049500 +RE_525 = 8.9598746322E-05 + progress = 0.024633 +RE_526 = 8.9441150738E-05 + progress = 0.001759 +RE_527 = 8.9690033440E-05 - progress =-0.002783 +RE_528 = 8.8669175115E-05 + progress = 0.011382 +RE_529 = 8.7613587119E-05 + progress = 0.011905 +RE_530 = 8.6617516325E-05 + progress = 0.011369 +RE_531 = 8.6308234881E-05 + progress = 0.003571 +RE_532 = 8.3377542664E-05 + progress = 0.033956 +RE_533 = 8.1531950100E-05 + progress = 0.022135 +RE_534 = 7.8176945716E-05 + progress = 0.041150 +RE_535 = 7.7300758154E-05 + progress = 0.011208 +RE_536 = 6.5141874006E-05 + progress = 0.157293 +RE_537 = 5.5841226189E-05 + progress = 0.142775 +RE_538 = 5.4898698563E-05 + progress = 0.016879 +RE_539 = 5.0413551830E-05 + progress = 0.081699 +RE_540 = 4.7583588343E-05 + progress = 0.056135 +RE_541 = 4.2934538158E-05 + progress = 0.097703 +RE_542 = 4.2796212435E-05 + progress = 0.003222 +RE_543 = 4.0038755954E-05 + progress = 0.064432 +RE_544 = 3.9960158824E-05 + progress = 0.001963 +RE_545 = 3.9810546401E-05 + progress = 0.003744 +RE_546 = 3.9163522651E-05 + progress = 0.016253 +RE_547 = 3.6490292111E-05 + progress = 0.068258 +RE_548 = 3.6295380635E-05 + progress = 0.005341 +RE_549 = 3.6199267858E-05 + progress = 0.002648 +RE_550 = 3.6170707125E-05 + progress = 0.000789 +RE_551 = 3.6161630269E-05 + progress = 0.000251 +RE_552 = 3.5911346519E-05 + progress = 0.006921 +RE_553 = 3.3889152766E-05 + progress = 0.056311 +RE_554 = 3.2503009703E-05 + progress = 0.040902 +RE_555 = 3.2419634680E-05 + progress = 0.002565 +RE_556 = 3.1898258606E-05 + progress = 0.016082 +RE_557 = 3.1585793826E-05 + progress = 0.009796 +RE_558 = 2.9455604374E-05 + progress = 0.067441 +RE_559 = 2.8799275247E-05 + progress = 0.022282 +RE_560 = 2.8282229377E-05 + progress = 0.017953 +RE_561 = 2.7966015009E-05 + progress = 0.011181 +RE_562 = 2.7968061623E-05 - progress =-0.000073 +RE_563 = 2.7802208347E-05 + progress = 0.005930 +RE_564 = 2.7694075001E-05 + progress = 0.003889 +RE_565 = 2.7539676253E-05 + progress = 0.005575 +RE_566 = 2.7493926363E-05 + progress = 0.001661 +RE_567 = 2.7410032658E-05 + progress = 0.003051 +RE_568 = 2.7186599587E-05 + progress = 0.008152 +RE_569 = 2.5993160381E-05 + progress = 0.043898 +RE_570 = 2.5626668212E-05 + progress = 0.014100 +RE_571 = 2.5497455696E-05 + progress = 0.005042 +RE_572 = 2.5405640421E-05 + progress = 0.003601 +RE_573 = 2.5011321046E-05 + progress = 0.015521 +RE_574 = 2.4851814600E-05 + progress = 0.006377 +RE_575 = 2.4659954534E-05 + progress = 0.007720 +RE_576 = 2.4300201419E-05 + progress = 0.014589 +RE_577 = 2.4173834711E-05 + progress = 0.005200 +RE_578 = 2.3775885768E-05 + progress = 0.016462 +RE_579 = 2.2545052033E-05 + progress = 0.051768 +RE_580 = 2.1986246042E-05 + progress = 0.024786 +RE_581 = 2.1302335363E-05 + progress = 0.031106 +RE_582 = 2.0652481764E-05 + progress = 0.030506 +RE_583 = 2.0299885952E-05 + progress = 0.017073 +RE_584 = 1.9373813361E-05 + progress = 0.045620 +RE_585 = 1.8596205583E-05 + progress = 0.040137 +RE_586 = 1.8093826582E-05 + progress = 0.027015 +RE_587 = 1.8089280193E-05 + progress = 0.000251 +RE_588 = 1.7517147933E-05 + progress = 0.031628 +RE_589 = 1.7094275501E-05 + progress = 0.024140 +RE_590 = 1.6739374264E-05 + progress = 0.020761 +RE_591 = 1.6555005962E-05 + progress = 0.011014 +RE_592 = 1.6043532442E-05 + progress = 0.030895 +RE_593 = 1.5712940134E-05 + progress = 0.020606 +RE_594 = 1.5337455534E-05 + progress = 0.023897 +RE_595 = 1.5170115324E-05 + progress = 0.010911 +RE_596 = 1.5108753537E-05 + progress = 0.004045 +RE_597 = 1.5096681043E-05 + progress = 0.000799 +RE_598 = 1.5061894027E-05 + progress = 0.002304 +RE_599 = 1.5022308400E-05 + progress = 0.002628 +RE_600 = 1.5007417875E-05 + progress = 0.000991 +RE_601 = 1.4991328726E-05 + progress = 0.001072 +RE_602 = 1.4970253516E-05 + progress = 0.001406 +RE_603 = 1.4996859217E-05 - progress =-0.001777 +RE_604 = 1.4930738091E-05 + progress = 0.004409 +RE_605 = 1.4747265450E-05 + progress = 0.012288 +RE_606 = 1.4700170035E-05 + progress = 0.003194 +RE_607 = 1.4666610406E-05 + progress = 0.002283 +RE_608 = 1.4592766866E-05 + progress = 0.005035 +RE_609 = 1.4216880750E-05 + progress = 0.025758 +RE_610 = 1.4076725693E-05 + progress = 0.009858 +RE_611 = 1.3900296528E-05 + progress = 0.012533 +RE_612 = 1.3772517853E-05 + progress = 0.009193 +RE_613 = 1.3546390324E-05 + progress = 0.016419 +RE_614 = 1.3308095142E-05 + progress = 0.017591 +RE_615 = 1.3282909850E-05 + progress = 0.001892 +RE_616 = 1.3094071079E-05 + progress = 0.014217 +RE_617 = 1.2428776825E-05 + progress = 0.050809 +RE_618 = 1.2097708131E-05 + progress = 0.026637 +RE_619 = 1.1646631839E-05 + progress = 0.037286 +RE_620 = 1.0924047958E-05 + progress = 0.062042 +RE_621 = 1.0548564875E-05 + progress = 0.034372 +RE_622 = 1.0341255941E-05 + progress = 0.019653 +RE_623 = 1.0354102907E-05 - progress =-0.001242 +RE_624 = 1.0257094071E-05 + progress = 0.009369 +RE_625 = 1.0388114331E-05 - progress =-0.012774 +RE_626 = 1.0355893394E-05 -+ progress = 0.003102 +RE_627 = 1.0347028699E-05 -+ progress = 0.000856 +RE_628 = 1.0350763347E-05 - progress =-0.000361 +RE_629 = 1.0373011103E-05 - progress =-0.002149 +RE_630 = 1.0264566729E-05 -+ progress = 0.010454 +RE_631 = 1.0214832377E-05 + progress = 0.004845 +RE_632 = 1.0226394719E-05 - progress =-0.001132 +RE_633 = 1.0252878946E-05 - progress =-0.002590 +RE_634 = 1.0259556625E-05 - progress =-0.000651 +RE_635 = 9.9395164635E-06 + progress = 0.031194 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 635 +Total number of matrix-vector products: 635 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.9200 +--Everything below is processor times-- +Total time: 0.9149 + Initialization time: 0.0281 + init interaction: 0.0000 + init Dmatrix: 0.0031 + FFT setup: 0.0241 + make particle: 0.0001 + Internal fields: 0.8860 + one solution: 0.8860 + matvec products: 0.8579 + incident beam: 0.0009 + init solver: 0.0024 + one iteration: 0.0016 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.37/CrossSec-Y new file mode 100644 index 00000000..f37bbd38 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.37/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.322075885e-24 +Qext = 7.194580515e-29 +Cabs = 9.853401414e-25 +Qabs = 5.362104446e-29 +Cenh = 1.3220758852E-24 +Crad = 3.3673574373E-25 + +EELS and Cathodoluminescence + +Peels = 2.8249534006E-03 +Pcl = 7.1952207511E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.37/log new file mode 100644 index 00000000..1767166c --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.37/log @@ -0,0 +1,460 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.37 -grid 11 -lambda 367.9056333044844 -m 0.07 1.66 ' +lambda: 367.9056333 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 0.07+1.66i +Dipoles/lambda: 26.9797 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.306152685 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:2812.925694+683.4160225i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.1087160658E-01 + progress = 0.089128 +RE_002 = 8.6041188288E-01 + progress = 0.055397 +RE_003 = 8.9041920599E-01 - progress =-0.034876 +RE_004 = 9.1866150275E-01 - progress =-0.031718 +RE_005 = 9.2479503441E-01 - progress =-0.006677 +RE_006 = 9.0933063018E-01 -+ progress = 0.016722 +RE_007 = 8.7872143717E-01 -+ progress = 0.033661 +RE_008 = 8.6552496059E-01 -+ progress = 0.015018 +RE_009 = 7.8162266671E-01 + progress = 0.096938 +RE_010 = 7.2332557941E-01 + progress = 0.074585 +RE_011 = 7.2698955963E-01 - progress =-0.005065 +RE_012 = 7.3857599542E-01 - progress =-0.015938 +RE_013 = 6.9436534834E-01 + progress = 0.059859 +RE_014 = 6.2205150345E-01 + progress = 0.104144 +RE_015 = 5.4409028364E-01 + progress = 0.125329 +RE_016 = 4.4246649044E-01 + progress = 0.186777 +RE_017 = 4.1563884807E-01 + progress = 0.060632 +RE_018 = 3.9313522915E-01 + progress = 0.054142 +RE_019 = 3.9324489478E-01 - progress =-0.000279 +RE_020 = 3.7819040735E-01 + progress = 0.038283 +RE_021 = 3.7332316303E-01 + progress = 0.012870 +RE_022 = 3.7144065355E-01 + progress = 0.005043 +RE_023 = 3.6754147535E-01 + progress = 0.010497 +RE_024 = 3.4603760350E-01 + progress = 0.058507 +RE_025 = 3.4192035906E-01 + progress = 0.011898 +RE_026 = 3.2882870853E-01 + progress = 0.038289 +RE_027 = 3.2448013497E-01 + progress = 0.013224 +RE_028 = 3.0250303563E-01 + progress = 0.067730 +RE_029 = 2.9720334585E-01 + progress = 0.017519 +RE_030 = 2.7674653223E-01 + progress = 0.068831 +RE_031 = 2.6926057321E-01 + progress = 0.027050 +RE_032 = 2.6822271107E-01 + progress = 0.003854 +RE_033 = 2.6785476528E-01 + progress = 0.001372 +RE_034 = 2.6280959712E-01 + progress = 0.018835 +RE_035 = 2.6121676995E-01 + progress = 0.006061 +RE_036 = 2.3868933409E-01 + progress = 0.086240 +RE_037 = 2.2858287865E-01 + progress = 0.042341 +RE_038 = 2.2251372098E-01 + progress = 0.026551 +RE_039 = 2.2205037313E-01 + progress = 0.002082 +RE_040 = 2.2289263271E-01 - progress =-0.003793 +RE_041 = 2.2365476719E-01 - progress =-0.003419 +RE_042 = 2.2155671799E-01 + progress = 0.009381 +RE_043 = 2.1681134357E-01 + progress = 0.021418 +RE_044 = 2.1042555749E-01 + progress = 0.029453 +RE_045 = 2.1114479404E-01 - progress =-0.003418 +RE_046 = 2.1161578757E-01 - progress =-0.002231 +RE_047 = 2.0965859472E-01 + progress = 0.009249 +RE_048 = 2.0780456793E-01 + progress = 0.008843 +RE_049 = 2.0400510585E-01 + progress = 0.018284 +RE_050 = 2.0300505280E-01 + progress = 0.004902 +RE_051 = 2.0138486233E-01 + progress = 0.007981 +RE_052 = 2.0155747585E-01 - progress =-0.000857 +RE_053 = 1.9358416351E-01 + progress = 0.039559 +RE_054 = 1.8869737715E-01 + progress = 0.025244 +RE_055 = 1.7446003891E-01 + progress = 0.075451 +RE_056 = 1.6683971429E-01 + progress = 0.043679 +RE_057 = 1.6315805887E-01 + progress = 0.022067 +RE_058 = 1.6046583318E-01 + progress = 0.016501 +RE_059 = 1.5863260062E-01 + progress = 0.011424 +RE_060 = 1.5726846390E-01 + progress = 0.008599 +RE_061 = 1.5566623347E-01 + progress = 0.010188 +RE_062 = 1.5435194276E-01 + progress = 0.008443 +RE_063 = 1.5387877882E-01 + progress = 0.003065 +RE_064 = 1.5169878402E-01 + progress = 0.014167 +RE_065 = 1.5133374251E-01 + progress = 0.002406 +RE_066 = 1.4977290639E-01 + progress = 0.010314 +RE_067 = 1.4977317872E-01 - progress =-0.000002 +RE_068 = 1.4720534541E-01 + progress = 0.017145 +RE_069 = 1.4639441741E-01 + progress = 0.005509 +RE_070 = 1.4625650864E-01 + progress = 0.000942 +RE_071 = 1.4610487506E-01 + progress = 0.001037 +RE_072 = 1.4448137117E-01 + progress = 0.011112 +RE_073 = 1.4190673165E-01 + progress = 0.017820 +RE_074 = 1.3201347338E-01 + progress = 0.069717 +RE_075 = 1.3137712592E-01 + progress = 0.004820 +RE_076 = 1.2792934760E-01 + progress = 0.026243 +RE_077 = 1.2637078528E-01 + progress = 0.012183 +RE_078 = 1.2347123528E-01 + progress = 0.022945 +RE_079 = 1.1856085740E-01 + progress = 0.039769 +RE_080 = 1.1588204092E-01 + progress = 0.022594 +RE_081 = 1.1318011529E-01 + progress = 0.023316 +RE_082 = 1.1162402599E-01 + progress = 0.013749 +RE_083 = 1.1050982503E-01 + progress = 0.009982 +RE_084 = 1.0981901866E-01 + progress = 0.006251 +RE_085 = 1.0539797560E-01 + progress = 0.040258 +RE_086 = 1.0531375803E-01 + progress = 0.000799 +RE_087 = 8.7051593653E-02 + progress = 0.173407 +RE_088 = 8.5601343639E-02 + progress = 0.016660 +RE_089 = 8.1103027306E-02 + progress = 0.052550 +RE_090 = 7.5601043667E-02 + progress = 0.067839 +RE_091 = 6.9711726426E-02 + progress = 0.077900 +RE_092 = 6.6109394267E-02 + progress = 0.051675 +RE_093 = 6.2772703675E-02 + progress = 0.050472 +RE_094 = 6.2850104618E-02 - progress =-0.001233 +RE_095 = 5.6726863974E-02 + progress = 0.097426 +RE_096 = 5.4495679583E-02 + progress = 0.039332 +RE_097 = 5.4239729874E-02 + progress = 0.004697 +RE_098 = 5.4079916642E-02 + progress = 0.002946 +RE_099 = 5.3866573913E-02 + progress = 0.003945 +RE_100 = 5.1919664976E-02 + progress = 0.036143 +RE_101 = 4.3883813319E-02 + progress = 0.154775 +RE_102 = 4.1951448496E-02 + progress = 0.044034 +RE_103 = 4.0517182370E-02 + progress = 0.034189 +RE_104 = 3.9215523455E-02 + progress = 0.032126 +RE_105 = 3.9027809394E-02 + progress = 0.004787 +RE_106 = 3.8870019718E-02 + progress = 0.004043 +RE_107 = 3.8932729752E-02 - progress =-0.001613 +RE_108 = 3.7177297709E-02 + progress = 0.045089 +RE_109 = 3.5853035949E-02 + progress = 0.035620 +RE_110 = 3.5172033230E-02 + progress = 0.018994 +RE_111 = 3.5328477871E-02 - progress =-0.004448 +RE_112 = 3.5396953511E-02 - progress =-0.001938 +RE_113 = 3.4596690044E-02 + progress = 0.022608 +RE_114 = 3.2515769015E-02 + progress = 0.060148 +RE_115 = 3.1311395519E-02 + progress = 0.037040 +RE_116 = 3.0185620804E-02 + progress = 0.035954 +RE_117 = 2.9131579800E-02 + progress = 0.034919 +RE_118 = 2.8399140069E-02 + progress = 0.025142 +RE_119 = 2.7869338000E-02 + progress = 0.018656 +RE_120 = 2.7456314528E-02 + progress = 0.014820 +RE_121 = 2.5868517183E-02 + progress = 0.057830 +RE_122 = 2.5032425309E-02 + progress = 0.032321 +RE_123 = 2.4362104965E-02 + progress = 0.026778 +RE_124 = 2.4125669937E-02 + progress = 0.009705 +RE_125 = 2.3440510353E-02 + progress = 0.028400 +RE_126 = 2.2949734786E-02 + progress = 0.020937 +RE_127 = 2.2197620487E-02 + progress = 0.032772 +RE_128 = 2.2146662492E-02 + progress = 0.002296 +RE_129 = 2.2084124958E-02 + progress = 0.002824 +RE_130 = 2.2075868623E-02 + progress = 0.000374 +RE_131 = 2.2004106545E-02 + progress = 0.003251 +RE_132 = 2.1954888727E-02 + progress = 0.002237 +RE_133 = 2.1911197831E-02 + progress = 0.001990 +RE_134 = 2.1928547022E-02 - progress =-0.000792 +RE_135 = 2.1948429561E-02 - progress =-0.000907 +RE_136 = 2.1962447402E-02 - progress =-0.000639 +RE_137 = 2.1983992912E-02 - progress =-0.000981 +RE_138 = 2.1874206731E-02 + progress = 0.004994 +RE_139 = 2.1846496571E-02 + progress = 0.001267 +RE_140 = 2.1558495506E-02 + progress = 0.013183 +RE_141 = 2.1368076448E-02 + progress = 0.008833 +RE_142 = 2.1346789896E-02 + progress = 0.000996 +RE_143 = 2.0955597366E-02 + progress = 0.018326 +RE_144 = 2.0803403734E-02 + progress = 0.007263 +RE_145 = 1.9830120450E-02 + progress = 0.046785 +RE_146 = 1.9611730302E-02 + progress = 0.011013 +RE_147 = 1.9209754543E-02 + progress = 0.020497 +RE_148 = 1.9082214455E-02 + progress = 0.006639 +RE_149 = 1.8179754112E-02 + progress = 0.047293 +RE_150 = 1.8018689032E-02 + progress = 0.008860 +RE_151 = 1.7593267487E-02 + progress = 0.023610 +RE_152 = 1.7415059393E-02 + progress = 0.010129 +RE_153 = 1.6788907878E-02 + progress = 0.035955 +RE_154 = 1.6394817286E-02 + progress = 0.023473 +RE_155 = 1.5673556223E-02 + progress = 0.043993 +RE_156 = 1.5173300135E-02 + progress = 0.031917 +RE_157 = 1.4291643177E-02 + progress = 0.058106 +RE_158 = 1.4016620326E-02 + progress = 0.019244 +RE_159 = 1.3897343294E-02 + progress = 0.008510 +RE_160 = 1.2392440859E-02 + progress = 0.108287 +RE_161 = 1.2278049240E-02 + progress = 0.009231 +RE_162 = 1.2017608631E-02 + progress = 0.021212 +RE_163 = 1.1828113310E-02 + progress = 0.015768 +RE_164 = 1.0614658509E-02 + progress = 0.102591 +RE_165 = 9.7329764216E-03 + progress = 0.083063 +RE_166 = 9.2936124712E-03 + progress = 0.045142 +RE_167 = 9.1987813034E-03 + progress = 0.010204 +RE_168 = 8.4326271227E-03 + progress = 0.083289 +RE_169 = 8.3796946750E-03 + progress = 0.006277 +RE_170 = 8.2324986871E-03 + progress = 0.017566 +RE_171 = 7.9242561809E-03 + progress = 0.037442 +RE_172 = 7.8207443858E-03 + progress = 0.013063 +RE_173 = 7.3222060892E-03 + progress = 0.063746 +RE_174 = 7.1868961210E-03 + progress = 0.018479 +RE_175 = 6.9697463385E-03 + progress = 0.030215 +RE_176 = 5.6087691622E-03 + progress = 0.195269 +RE_177 = 5.0967680490E-03 + progress = 0.091286 +RE_178 = 4.9367593786E-03 + progress = 0.031394 +RE_179 = 4.4204822059E-03 + progress = 0.104578 +RE_180 = 4.3350580383E-03 + progress = 0.019325 +RE_181 = 4.1388927746E-03 + progress = 0.045251 +RE_182 = 3.9774195465E-03 + progress = 0.039014 +RE_183 = 3.9339092512E-03 + progress = 0.010939 +RE_184 = 3.8722979168E-03 + progress = 0.015662 +RE_185 = 3.7445783291E-03 + progress = 0.032983 +RE_186 = 3.6409872458E-03 + progress = 0.027664 +RE_187 = 3.5573542800E-03 + progress = 0.022970 +RE_188 = 3.5555760775E-03 + progress = 0.000500 +RE_189 = 3.4878546243E-03 + progress = 0.019047 +RE_190 = 3.4583166679E-03 + progress = 0.008469 +RE_191 = 3.4875679166E-03 - progress =-0.008458 +RE_192 = 3.4680386210E-03 -+ progress = 0.005600 +RE_193 = 3.4787438579E-03 - progress =-0.003087 +RE_194 = 3.5079036912E-03 - progress =-0.008382 +RE_195 = 3.5454772057E-03 - progress =-0.010711 +RE_196 = 3.5726970764E-03 - progress =-0.007677 +RE_197 = 3.5838928563E-03 - progress =-0.003134 +RE_198 = 3.4884780995E-03 -+ progress = 0.026623 +RE_199 = 3.4447991397E-03 + progress = 0.012521 +RE_200 = 3.4444582252E-03 + progress = 0.000099 +RE_201 = 3.3316018635E-03 + progress = 0.032765 +RE_202 = 3.2167210661E-03 + progress = 0.034482 +RE_203 = 3.1616621164E-03 + progress = 0.017116 +RE_204 = 3.1235064693E-03 + progress = 0.012068 +RE_205 = 3.1644030567E-03 - progress =-0.013093 +RE_206 = 3.2010255481E-03 - progress =-0.011573 +RE_207 = 3.2218213887E-03 - progress =-0.006497 +RE_208 = 3.2361425950E-03 - progress =-0.004445 +RE_209 = 3.2825580621E-03 - progress =-0.014343 +RE_210 = 3.3221552463E-03 - progress =-0.012063 +RE_211 = 3.3196556018E-03 -+ progress = 0.000752 +RE_212 = 3.2900722296E-03 -+ progress = 0.008912 +RE_213 = 3.0999948182E-03 + progress = 0.057773 +RE_214 = 2.0944084012E-03 + progress = 0.324383 +RE_215 = 1.9197130024E-03 + progress = 0.083410 +RE_216 = 1.8157980092E-03 + progress = 0.054130 +RE_217 = 1.7648332750E-03 + progress = 0.028067 +RE_218 = 1.7699159884E-03 - progress =-0.002880 +RE_219 = 1.7377687612E-03 + progress = 0.018163 +RE_220 = 1.5701693972E-03 + progress = 0.096445 +RE_221 = 1.5585032311E-03 + progress = 0.007430 +RE_222 = 1.5761910219E-03 - progress =-0.011349 +RE_223 = 1.5597863495E-03 -+ progress = 0.010408 +RE_224 = 1.5579546816E-03 + progress = 0.001174 +RE_225 = 1.4911600295E-03 + progress = 0.042873 +RE_226 = 1.4499592750E-03 + progress = 0.027630 +RE_227 = 1.4307666358E-03 + progress = 0.013237 +RE_228 = 1.3506032549E-03 + progress = 0.056028 +RE_229 = 1.2985766145E-03 + progress = 0.038521 +RE_230 = 1.2016294842E-03 + progress = 0.074656 +RE_231 = 1.1610113873E-03 + progress = 0.033803 +RE_232 = 1.0766989892E-03 + progress = 0.072620 +RE_233 = 1.0151490729E-03 + progress = 0.057165 +RE_234 = 9.3493277301E-04 + progress = 0.079019 +RE_235 = 8.7523461273E-04 + progress = 0.063853 +RE_236 = 8.0584121365E-04 + progress = 0.079285 +RE_237 = 7.7579231935E-04 + progress = 0.037289 +RE_238 = 6.8483248610E-04 + progress = 0.117248 +RE_239 = 6.7783620608E-04 + progress = 0.010216 +RE_240 = 6.5516624691E-04 + progress = 0.033445 +RE_241 = 6.4237367613E-04 + progress = 0.019526 +RE_242 = 6.4282382123E-04 - progress =-0.000701 +RE_243 = 6.2322152689E-04 + progress = 0.030494 +RE_244 = 6.2941391380E-04 - progress =-0.009936 +RE_245 = 5.9651411692E-04 + progress = 0.052271 +RE_246 = 5.9057241710E-04 + progress = 0.009961 +RE_247 = 5.8129118791E-04 + progress = 0.015716 +RE_248 = 5.2971288491E-04 + progress = 0.088731 +RE_249 = 5.1174799077E-04 + progress = 0.033914 +RE_250 = 5.0478587253E-04 + progress = 0.013605 +RE_251 = 4.8864402502E-04 + progress = 0.031978 +RE_252 = 4.6330808779E-04 + progress = 0.051849 +RE_253 = 4.6084659475E-04 + progress = 0.005313 +RE_254 = 4.6647254364E-04 - progress =-0.012208 +RE_255 = 4.6442279684E-04 -+ progress = 0.004394 +RE_256 = 4.5366198861E-04 + progress = 0.023170 +RE_257 = 4.2453783115E-04 + progress = 0.064198 +RE_258 = 3.8361179110E-04 + progress = 0.096401 +RE_259 = 3.7583815123E-04 + progress = 0.020264 +RE_260 = 3.8223618726E-04 - progress =-0.017023 +RE_261 = 3.7946941757E-04 -+ progress = 0.007238 +RE_262 = 3.7278945321E-04 + progress = 0.017603 +RE_263 = 3.7203372618E-04 + progress = 0.002027 +RE_264 = 3.7319636292E-04 - progress =-0.003125 +RE_265 = 3.7618089760E-04 - progress =-0.007997 +RE_266 = 3.7632763921E-04 - progress =-0.000390 +RE_267 = 3.7885577414E-04 - progress =-0.006718 +RE_268 = 3.7724976647E-04 -+ progress = 0.004239 +RE_269 = 3.7891363609E-04 - progress =-0.004411 +RE_270 = 3.3136224548E-04 + progress = 0.125494 +RE_271 = 3.1118414885E-04 + progress = 0.060894 +RE_272 = 3.0381970129E-04 + progress = 0.023666 +RE_273 = 3.0141788595E-04 + progress = 0.007905 +RE_274 = 2.8332280006E-04 + progress = 0.060033 +RE_275 = 2.7474448877E-04 + progress = 0.030278 +RE_276 = 2.5417133605E-04 + progress = 0.074881 +RE_277 = 2.4962468518E-04 + progress = 0.017888 +RE_278 = 2.4170892157E-04 + progress = 0.031711 +RE_279 = 2.3425873407E-04 + progress = 0.030823 +RE_280 = 2.2541345881E-04 + progress = 0.037759 +RE_281 = 2.2070474705E-04 + progress = 0.020889 +RE_282 = 2.1402643665E-04 + progress = 0.030259 +RE_283 = 2.1033174126E-04 + progress = 0.017263 +RE_284 = 2.0391376311E-04 + progress = 0.030514 +RE_285 = 2.0155693784E-04 + progress = 0.011558 +RE_286 = 1.8783931851E-04 + progress = 0.068058 +RE_287 = 1.7094236035E-04 + progress = 0.089954 +RE_288 = 1.6731405853E-04 + progress = 0.021225 +RE_289 = 1.6560453888E-04 + progress = 0.010217 +RE_290 = 1.6397493983E-04 + progress = 0.009840 +RE_291 = 1.6187081545E-04 + progress = 0.012832 +RE_292 = 1.5839940392E-04 + progress = 0.021446 +RE_293 = 1.5798354581E-04 + progress = 0.002625 +RE_294 = 1.4903667240E-04 + progress = 0.056632 +RE_295 = 1.4641665310E-04 + progress = 0.017580 +RE_296 = 1.3468049555E-04 + progress = 0.080156 +RE_297 = 1.2521472756E-04 + progress = 0.070283 +RE_298 = 1.1728503093E-04 + progress = 0.063329 +RE_299 = 1.1611685858E-04 + progress = 0.009960 +RE_300 = 1.1417776273E-04 + progress = 0.016700 +RE_301 = 1.1334779680E-04 + progress = 0.007269 +RE_302 = 1.0778729673E-04 + progress = 0.049057 +RE_303 = 1.0326632881E-04 + progress = 0.041943 +RE_304 = 1.0156740018E-04 + progress = 0.016452 +RE_305 = 1.0185345537E-04 - progress =-0.002816 +RE_306 = 1.0076748816E-04 + progress = 0.010662 +RE_307 = 1.0001797248E-04 + progress = 0.007438 +RE_308 = 9.9536167903E-05 + progress = 0.004817 +RE_309 = 9.7348981406E-05 + progress = 0.021974 +RE_310 = 9.5663032389E-05 + progress = 0.017319 +RE_311 = 9.5014816456E-05 + progress = 0.006776 +RE_312 = 9.4795762555E-05 + progress = 0.002305 +RE_313 = 9.4716929969E-05 + progress = 0.000832 +RE_314 = 9.4619931081E-05 + progress = 0.001024 +RE_315 = 9.3841895929E-05 + progress = 0.008223 +RE_316 = 9.3321807413E-05 + progress = 0.005542 +RE_317 = 9.3155866323E-05 + progress = 0.001778 +RE_318 = 9.2762884433E-05 + progress = 0.004219 +RE_319 = 9.2549957402E-05 + progress = 0.002295 +RE_320 = 9.0850847513E-05 + progress = 0.018359 +RE_321 = 8.9581844760E-05 + progress = 0.013968 +RE_322 = 8.9381322265E-05 + progress = 0.002238 +RE_323 = 8.9406930760E-05 - progress =-0.000287 +RE_324 = 8.8991168800E-05 + progress = 0.004650 +RE_325 = 8.7292372581E-05 + progress = 0.019089 +RE_326 = 8.5477834537E-05 + progress = 0.020787 +RE_327 = 8.2981406297E-05 + progress = 0.029206 +RE_328 = 8.1036658378E-05 + progress = 0.023436 +RE_329 = 7.8838872868E-05 + progress = 0.027121 +RE_330 = 7.6909914736E-05 + progress = 0.024467 +RE_331 = 7.4946467496E-05 + progress = 0.025529 +RE_332 = 6.8645595527E-05 + progress = 0.084072 +RE_333 = 6.8337432545E-05 + progress = 0.004489 +RE_334 = 6.5702213881E-05 + progress = 0.038562 +RE_335 = 6.2531854775E-05 + progress = 0.048253 +RE_336 = 6.1176064440E-05 + progress = 0.021682 +RE_337 = 6.0027313454E-05 + progress = 0.018778 +RE_338 = 5.7385387080E-05 + progress = 0.044012 +RE_339 = 5.5881739148E-05 + progress = 0.026203 +RE_340 = 5.4745691339E-05 + progress = 0.020329 +RE_341 = 5.3222029888E-05 + progress = 0.027832 +RE_342 = 5.2070413427E-05 + progress = 0.021638 +RE_343 = 4.9739137588E-05 + progress = 0.044772 +RE_344 = 4.9201841916E-05 + progress = 0.010802 +RE_345 = 4.5088683714E-05 + progress = 0.083598 +RE_346 = 4.3430428911E-05 + progress = 0.036778 +RE_347 = 4.2566749690E-05 + progress = 0.019886 +RE_348 = 4.2068704867E-05 + progress = 0.011700 +RE_349 = 3.8278452539E-05 + progress = 0.090097 +RE_350 = 3.5854891555E-05 + progress = 0.063314 +RE_351 = 3.5122936568E-05 + progress = 0.020414 +RE_352 = 3.3373336941E-05 + progress = 0.049814 +RE_353 = 3.3161546067E-05 + progress = 0.006346 +RE_354 = 3.2804735218E-05 + progress = 0.010760 +RE_355 = 3.2734070309E-05 + progress = 0.002154 +RE_356 = 2.7730655865E-05 + progress = 0.152850 +RE_357 = 2.5652631322E-05 + progress = 0.074936 +RE_358 = 2.4525807549E-05 + progress = 0.043926 +RE_359 = 2.3976009048E-05 + progress = 0.022417 +RE_360 = 2.3104197362E-05 + progress = 0.036362 +RE_361 = 2.2673228785E-05 + progress = 0.018653 +RE_362 = 2.1829225593E-05 + progress = 0.037225 +RE_363 = 2.0925313291E-05 + progress = 0.041408 +RE_364 = 2.0087795626E-05 + progress = 0.040024 +RE_365 = 1.9717905252E-05 + progress = 0.018414 +RE_366 = 1.9630002044E-05 + progress = 0.004458 +RE_367 = 1.8632116447E-05 + progress = 0.050835 +RE_368 = 1.7870630139E-05 + progress = 0.040870 +RE_369 = 1.7282671008E-05 + progress = 0.032901 +RE_370 = 1.6545420807E-05 + progress = 0.042658 +RE_371 = 1.4715683083E-05 + progress = 0.110589 +RE_372 = 1.3696299607E-05 + progress = 0.069272 +RE_373 = 1.3143978393E-05 + progress = 0.040326 +RE_374 = 1.2869341353E-05 + progress = 0.020895 +RE_375 = 1.2789438674E-05 + progress = 0.006209 +RE_376 = 1.2550963450E-05 + progress = 0.018646 +RE_377 = 1.2563324014E-05 - progress =-0.000985 +RE_378 = 1.2337289201E-05 + progress = 0.017992 +RE_379 = 1.2255532789E-05 + progress = 0.006627 +RE_380 = 1.2129277511E-05 + progress = 0.010302 +RE_381 = 1.1916055767E-05 + progress = 0.017579 +RE_382 = 1.1735488926E-05 + progress = 0.015153 +RE_383 = 1.1715024990E-05 + progress = 0.001744 +RE_384 = 1.1666284207E-05 + progress = 0.004161 +RE_385 = 1.1506864301E-05 + progress = 0.013665 +RE_386 = 1.1317985591E-05 + progress = 0.016414 +RE_387 = 1.1138560528E-05 + progress = 0.015853 +RE_388 = 1.1073954130E-05 + progress = 0.005800 +RE_389 = 1.1012743201E-05 + progress = 0.005527 +RE_390 = 1.0776166419E-05 + progress = 0.021482 +RE_391 = 1.0632965557E-05 + progress = 0.013289 +RE_392 = 1.0577459314E-05 + progress = 0.005220 +RE_393 = 1.0578068296E-05 - progress =-0.000058 +RE_394 = 1.0422915731E-05 + progress = 0.014667 +RE_395 = 1.0304578781E-05 + progress = 0.011354 +RE_396 = 1.0181535184E-05 + progress = 0.011941 +RE_397 = 9.9891461605E-06 + progress = 0.018896 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 397 +Total number of matrix-vector products: 397 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.6314 +--Everything below is processor times-- +Total time: 0.6256 + Initialization time: 0.0301 + init interaction: 0.0000 + init Dmatrix: 0.0053 + FFT setup: 0.0240 + make particle: 0.0001 + Internal fields: 0.5947 + one solution: 0.5947 + matvec products: 0.5734 + incident beam: 0.0006 + init solver: 0.0018 + one iteration: 0.0016 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.5/CrossSec-Y new file mode 100644 index 00000000..8f340cff --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.418828917e-24 +Qext = 7.721099066e-29 +Cabs = 1.253877081e-24 +Qabs = 6.823450696e-29 +Cenh = 1.4188289172E-24 +Crad = 1.6495183574E-25 + +EELS and Cathodoluminescence + +Peels = 2.9190853431E-03 +Pcl = 3.3937036396E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.5/log new file mode 100644 index 00000000..4a5f16a8 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.5/log @@ -0,0 +1,298 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.5 -grid 11 -lambda 354.24056692460357 -m 0.1 1.42 ' +lambda: 354.2405669 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 0.1+1.42i +Dipoles/lambda: 25.9776 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.356538397 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:749.3801935+6391.304849i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.7439115257E-01 + progress = 0.025609 +RE_002 = 9.2110943658E-01 + progress = 0.054682 +RE_003 = 9.4977277295E-01 - progress =-0.031118 +RE_004 = 9.9406589827E-01 - progress =-0.046635 +RE_005 = 9.3338415196E-01 -+ progress = 0.061044 +RE_006 = 9.0670754034E-01 + progress = 0.028581 +RE_007 = 8.4092489065E-01 + progress = 0.072551 +RE_008 = 8.2477520012E-01 + progress = 0.019205 +RE_009 = 7.1724254322E-01 + progress = 0.130378 +RE_010 = 6.6226928615E-01 + progress = 0.076645 +RE_011 = 6.6299851598E-01 - progress =-0.001101 +RE_012 = 6.7095433698E-01 - progress =-0.012000 +RE_013 = 6.2954125973E-01 + progress = 0.061723 +RE_014 = 5.9133576452E-01 + progress = 0.060688 +RE_015 = 4.9917804642E-01 + progress = 0.155847 +RE_016 = 4.2572577538E-01 + progress = 0.147146 +RE_017 = 4.0071009292E-01 + progress = 0.058760 +RE_018 = 3.7707181296E-01 + progress = 0.058991 +RE_019 = 3.7885250522E-01 - progress =-0.004722 +RE_020 = 3.6948756685E-01 + progress = 0.024719 +RE_021 = 3.6747890148E-01 + progress = 0.005436 +RE_022 = 3.5464949186E-01 + progress = 0.034912 +RE_023 = 3.4686039874E-01 + progress = 0.021963 +RE_024 = 3.3760490326E-01 + progress = 0.026684 +RE_025 = 3.3152554377E-01 + progress = 0.018007 +RE_026 = 2.8858921672E-01 + progress = 0.129511 +RE_027 = 2.8603148076E-01 + progress = 0.008863 +RE_028 = 2.5496750314E-01 + progress = 0.108603 +RE_029 = 2.4468992792E-01 + progress = 0.040309 +RE_030 = 2.1890823886E-01 + progress = 0.105365 +RE_031 = 2.1406110033E-01 + progress = 0.022142 +RE_032 = 2.1153193601E-01 + progress = 0.011815 +RE_033 = 2.0276382914E-01 + progress = 0.041451 +RE_034 = 1.7772911935E-01 + progress = 0.123467 +RE_035 = 1.7499449200E-01 + progress = 0.015386 +RE_036 = 1.7296109945E-01 + progress = 0.011620 +RE_037 = 1.7624184078E-01 - progress =-0.018968 +RE_038 = 1.7068088574E-01 + progress = 0.031553 +RE_039 = 1.7126197134E-01 - progress =-0.003405 +RE_040 = 1.7221696136E-01 - progress =-0.005576 +RE_041 = 1.6099037895E-01 + progress = 0.065189 +RE_042 = 1.4425391137E-01 + progress = 0.103959 +RE_043 = 1.2251181621E-01 + progress = 0.150721 +RE_044 = 1.1418436078E-01 + progress = 0.067973 +RE_045 = 1.1334662468E-01 + progress = 0.007337 +RE_046 = 1.1345885489E-01 - progress =-0.000990 +RE_047 = 1.1199634154E-01 + progress = 0.012890 +RE_048 = 1.1161620158E-01 + progress = 0.003394 +RE_049 = 1.1158780347E-01 + progress = 0.000254 +RE_050 = 1.1134095326E-01 + progress = 0.002212 +RE_051 = 1.0440250292E-01 + progress = 0.062317 +RE_052 = 1.0101921385E-01 + progress = 0.032406 +RE_053 = 9.3366088780E-02 + progress = 0.075759 +RE_054 = 8.7386496265E-02 + progress = 0.064045 +RE_055 = 8.0106656938E-02 + progress = 0.083306 +RE_056 = 7.1387892555E-02 + progress = 0.108839 +RE_057 = 6.7325506427E-02 + progress = 0.056906 +RE_058 = 6.2770845263E-02 + progress = 0.067651 +RE_059 = 6.2596109574E-02 + progress = 0.002784 +RE_060 = 5.8313204936E-02 + progress = 0.068421 +RE_061 = 5.8109010081E-02 + progress = 0.003502 +RE_062 = 5.6219490476E-02 + progress = 0.032517 +RE_063 = 5.2286341437E-02 + progress = 0.069961 +RE_064 = 4.9361107116E-02 + progress = 0.055946 +RE_065 = 4.7154469723E-02 + progress = 0.044704 +RE_066 = 4.4950629213E-02 + progress = 0.046737 +RE_067 = 4.0658754365E-02 + progress = 0.095480 +RE_068 = 3.4985312462E-02 + progress = 0.139538 +RE_069 = 3.4464994405E-02 + progress = 0.014872 +RE_070 = 3.1229648628E-02 + progress = 0.093873 +RE_071 = 3.1308271883E-02 - progress =-0.002518 +RE_072 = 3.0118518322E-02 + progress = 0.038001 +RE_073 = 2.9078753389E-02 + progress = 0.034522 +RE_074 = 2.4551166147E-02 + progress = 0.155701 +RE_075 = 2.3748240558E-02 + progress = 0.032704 +RE_076 = 2.2443183349E-02 + progress = 0.054954 +RE_077 = 2.2573378994E-02 - progress =-0.005801 +RE_078 = 2.1869694713E-02 + progress = 0.031173 +RE_079 = 2.0966016084E-02 + progress = 0.041321 +RE_080 = 1.9933706956E-02 + progress = 0.049237 +RE_081 = 1.8844838301E-02 + progress = 0.054624 +RE_082 = 1.7539722169E-02 + progress = 0.069256 +RE_083 = 1.7132643269E-02 + progress = 0.023209 +RE_084 = 1.6764932184E-02 + progress = 0.021463 +RE_085 = 1.5415082518E-02 + progress = 0.080516 +RE_086 = 1.5184841860E-02 + progress = 0.014936 +RE_087 = 1.4572057898E-02 + progress = 0.040355 +RE_088 = 1.4304754849E-02 + progress = 0.018344 +RE_089 = 1.2771328650E-02 + progress = 0.107197 +RE_090 = 1.2112101247E-02 + progress = 0.051618 +RE_091 = 1.1338787766E-02 + progress = 0.063846 +RE_092 = 9.5498296888E-03 + progress = 0.157773 +RE_093 = 9.2080651601E-03 + progress = 0.035787 +RE_094 = 9.1197891058E-03 + progress = 0.009587 +RE_095 = 8.3352185068E-03 + progress = 0.086029 +RE_096 = 7.7450587601E-03 + progress = 0.070803 +RE_097 = 6.7292657438E-03 + progress = 0.131154 +RE_098 = 6.6664092896E-03 + progress = 0.009341 +RE_099 = 6.4336769230E-03 + progress = 0.034911 +RE_100 = 6.3484621696E-03 + progress = 0.013245 +RE_101 = 6.3697725701E-03 - progress =-0.003357 +RE_102 = 5.6172884106E-03 + progress = 0.118134 +RE_103 = 5.6032779864E-03 + progress = 0.002494 +RE_104 = 4.1447379244E-03 + progress = 0.260301 +RE_105 = 4.0784220864E-03 + progress = 0.016000 +RE_106 = 3.8197000151E-03 + progress = 0.063437 +RE_107 = 3.8466446154E-03 - progress =-0.007054 +RE_108 = 3.7664929584E-03 + progress = 0.020837 +RE_109 = 3.7741850411E-03 - progress =-0.002042 +RE_110 = 3.7279130283E-03 + progress = 0.012260 +RE_111 = 3.5191732039E-03 + progress = 0.055994 +RE_112 = 3.4690263663E-03 + progress = 0.014250 +RE_113 = 3.1718394001E-03 + progress = 0.085669 +RE_114 = 2.8997481462E-03 + progress = 0.085783 +RE_115 = 2.5448246564E-03 + progress = 0.122398 +RE_116 = 2.3199264536E-03 + progress = 0.088375 +RE_117 = 2.3090563264E-03 + progress = 0.004686 +RE_118 = 2.3440061197E-03 - progress =-0.015136 +RE_119 = 2.2698584998E-03 + progress = 0.031633 +RE_120 = 2.2270135835E-03 + progress = 0.018876 +RE_121 = 1.9339007781E-03 + progress = 0.131617 +RE_122 = 1.8295794517E-03 + progress = 0.053943 +RE_123 = 1.7283663603E-03 + progress = 0.055320 +RE_124 = 1.7218145516E-03 + progress = 0.003791 +RE_125 = 1.7066824659E-03 + progress = 0.008788 +RE_126 = 1.7043756404E-03 + progress = 0.001352 +RE_127 = 1.6768227477E-03 + progress = 0.016166 +RE_128 = 1.6390399112E-03 + progress = 0.022532 +RE_129 = 1.6062413830E-03 + progress = 0.020011 +RE_130 = 1.5670819181E-03 + progress = 0.024380 +RE_131 = 1.5576382997E-03 + progress = 0.006026 +RE_132 = 1.4339522533E-03 + progress = 0.079406 +RE_133 = 1.3647268993E-03 + progress = 0.048276 +RE_134 = 1.2740421311E-03 + progress = 0.066449 +RE_135 = 1.2429622233E-03 + progress = 0.024395 +RE_136 = 1.2397535907E-03 + progress = 0.002581 +RE_137 = 1.2218234163E-03 + progress = 0.014463 +RE_138 = 1.2204795734E-03 + progress = 0.001100 +RE_139 = 1.2008874526E-03 + progress = 0.016053 +RE_140 = 1.1839650256E-03 + progress = 0.014092 +RE_141 = 1.0925720989E-03 + progress = 0.077192 +RE_142 = 1.0362017219E-03 + progress = 0.051594 +RE_143 = 9.0158411068E-04 + progress = 0.129914 +RE_144 = 8.3348805398E-04 + progress = 0.075529 +RE_145 = 7.7334421152E-04 + progress = 0.072159 +RE_146 = 7.3432800036E-04 + progress = 0.050451 +RE_147 = 7.2836560458E-04 + progress = 0.008120 +RE_148 = 7.1284189595E-04 + progress = 0.021313 +RE_149 = 6.8558403160E-04 + progress = 0.038238 +RE_150 = 6.4128181548E-04 + progress = 0.064620 +RE_151 = 6.3349985143E-04 + progress = 0.012135 +RE_152 = 6.2860512856E-04 + progress = 0.007726 +RE_153 = 5.8064299111E-04 + progress = 0.076299 +RE_154 = 5.5373973367E-04 + progress = 0.046334 +RE_155 = 4.9536504603E-04 + progress = 0.105419 +RE_156 = 4.9557899367E-04 - progress =-0.000432 +RE_157 = 4.9341283258E-04 + progress = 0.004371 +RE_158 = 4.8352854176E-04 + progress = 0.020032 +RE_159 = 4.5113848124E-04 + progress = 0.066987 +RE_160 = 4.0332100660E-04 + progress = 0.105993 +RE_161 = 3.9840481284E-04 + progress = 0.012189 +RE_162 = 3.5901250300E-04 + progress = 0.098875 +RE_163 = 3.4525330197E-04 + progress = 0.038325 +RE_164 = 3.2003429276E-04 + progress = 0.073045 +RE_165 = 3.0632791980E-04 + progress = 0.042828 +RE_166 = 2.3909781146E-04 + progress = 0.219471 +RE_167 = 2.0970517477E-04 + progress = 0.122931 +RE_168 = 1.9860069306E-04 + progress = 0.052953 +RE_169 = 1.9978827417E-04 - progress =-0.005980 +RE_170 = 1.6487547388E-04 + progress = 0.174749 +RE_171 = 1.5751735350E-04 + progress = 0.044628 +RE_172 = 1.4199432356E-04 + progress = 0.098548 +RE_173 = 1.4022099132E-04 + progress = 0.012489 +RE_174 = 1.3337990526E-04 + progress = 0.048788 +RE_175 = 1.3039585304E-04 + progress = 0.022373 +RE_176 = 1.2815016640E-04 + progress = 0.017222 +RE_177 = 1.1847856822E-04 + progress = 0.075471 +RE_178 = 1.1744772411E-04 + progress = 0.008701 +RE_179 = 1.1414804092E-04 + progress = 0.028095 +RE_180 = 9.6193802974E-05 + progress = 0.157289 +RE_181 = 8.8038781194E-05 + progress = 0.084777 +RE_182 = 8.4213277024E-05 + progress = 0.043452 +RE_183 = 8.0134521932E-05 + progress = 0.048434 +RE_184 = 6.6462133321E-05 + progress = 0.170618 +RE_185 = 6.2823973996E-05 + progress = 0.054740 +RE_186 = 5.6812096003E-05 + progress = 0.095694 +RE_187 = 5.2740906962E-05 + progress = 0.071661 +RE_188 = 4.9668006606E-05 + progress = 0.058264 +RE_189 = 4.2107682307E-05 + progress = 0.152217 +RE_190 = 3.8953048289E-05 + progress = 0.074918 +RE_191 = 3.7436838196E-05 + progress = 0.038924 +RE_192 = 3.6968351874E-05 + progress = 0.012514 +RE_193 = 3.6289053081E-05 + progress = 0.018375 +RE_194 = 3.6752728933E-05 - progress =-0.012777 +RE_195 = 3.6513405011E-05 -+ progress = 0.006512 +RE_196 = 3.7202540704E-05 - progress =-0.018873 +RE_197 = 3.6654422672E-05 -+ progress = 0.014733 +RE_198 = 3.5751677910E-05 + progress = 0.024629 +RE_199 = 3.4989230331E-05 + progress = 0.021326 +RE_200 = 3.3009585276E-05 + progress = 0.056579 +RE_201 = 3.1963664799E-05 + progress = 0.031685 +RE_202 = 3.1856388933E-05 + progress = 0.003356 +RE_203 = 3.1561846125E-05 + progress = 0.009246 +RE_204 = 3.1249693675E-05 + progress = 0.009890 +RE_205 = 2.6206144641E-05 + progress = 0.161395 +RE_206 = 2.4819945004E-05 + progress = 0.052896 +RE_207 = 2.2981605910E-05 + progress = 0.074067 +RE_208 = 2.1783234220E-05 + progress = 0.052145 +RE_209 = 1.9631934429E-05 + progress = 0.098759 +RE_210 = 1.9145505385E-05 + progress = 0.024777 +RE_211 = 1.8950859743E-05 + progress = 0.010167 +RE_212 = 1.8767035522E-05 + progress = 0.009700 +RE_213 = 1.8198710311E-05 + progress = 0.030283 +RE_214 = 1.8052213780E-05 + progress = 0.008050 +RE_215 = 1.6620553734E-05 + progress = 0.079307 +RE_216 = 1.5761791670E-05 + progress = 0.051669 +RE_217 = 1.3906698426E-05 + progress = 0.117696 +RE_218 = 1.3260408745E-05 + progress = 0.046473 +RE_219 = 1.2779114545E-05 + progress = 0.036296 +RE_220 = 1.2337063230E-05 + progress = 0.034592 +RE_221 = 1.2015052663E-05 + progress = 0.026101 +RE_222 = 1.2007181202E-05 + progress = 0.000655 +RE_223 = 1.1818276219E-05 + progress = 0.015733 +RE_224 = 1.1730213934E-05 + progress = 0.007451 +RE_225 = 1.1703683408E-05 + progress = 0.002262 +RE_226 = 1.1527287915E-05 + progress = 0.015072 +RE_227 = 1.1561768895E-05 - progress =-0.002991 +RE_228 = 1.1568577469E-05 - progress =-0.000589 +RE_229 = 1.1550559870E-05 -+ progress = 0.001557 +RE_230 = 1.1268763086E-05 + progress = 0.024397 +RE_231 = 1.1227488035E-05 + progress = 0.003663 +RE_232 = 1.1009469447E-05 + progress = 0.019418 +RE_233 = 1.0509019925E-05 + progress = 0.045456 +RE_234 = 1.0152473608E-05 + progress = 0.033928 +RE_235 = 9.6080042768E-06 + progress = 0.053629 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 235 +Total number of matrix-vector products: 235 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.3765 +--Everything below is processor times-- +Total time: 0.3698 + Initialization time: 0.0304 + init interaction: 0.0000 + init Dmatrix: 0.0053 + FFT setup: 0.0244 + make particle: 0.0001 + Internal fields: 0.3386 + one solution: 0.3386 + matvec products: 0.3267 + incident beam: 0.0006 + init solver: 0.0018 + one iteration: 0.0017 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.62/CrossSec-Y new file mode 100644 index 00000000..1df274b3 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.62/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.548643082e-24 +Qext = 8.427532388e-29 +Cabs = 1.409119103e-24 +Qabs = 7.668259406e-29 +Cenh = 1.5486430819E-24 +Crad = 1.3952397889E-25 + +EELS and Cathodoluminescence + +Peels = 3.0805451021E-03 +Pcl = 2.7753968284E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.62/log new file mode 100644 index 00000000..1cb93e87 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.62/log @@ -0,0 +1,176 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.62 -grid 11 -lambda 342.49778570058356 -m 0.14 1.14 ' +lambda: 342.4977857 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 0.14+1.14i +Dipoles/lambda: 25.1165 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.403048285 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:-1502.631881+934.5389833i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0398412648E+00 - progress =-0.039841 +RE_002 = 1.0230901239E+00 -+ progress = 0.016109 +RE_003 = 9.9747166994E-01 + progress = 0.025040 +RE_004 = 1.0390976036E+00 - progress =-0.041731 +RE_005 = 9.1535633554E-01 + progress = 0.119085 +RE_006 = 9.0825764092E-01 + progress = 0.007755 +RE_007 = 7.8540962738E-01 + progress = 0.135257 +RE_008 = 7.8679262412E-01 - progress =-0.001761 +RE_009 = 6.3612676429E-01 + progress = 0.191494 +RE_010 = 6.2846916526E-01 + progress = 0.012038 +RE_011 = 6.2529014535E-01 + progress = 0.005058 +RE_012 = 6.1894825720E-01 + progress = 0.010142 +RE_013 = 4.7772864895E-01 + progress = 0.228161 +RE_014 = 4.3118448640E-01 + progress = 0.097428 +RE_015 = 3.3919839787E-01 + progress = 0.213333 +RE_016 = 3.2177257622E-01 + progress = 0.051374 +RE_017 = 3.1994806412E-01 + progress = 0.005670 +RE_018 = 3.1627623797E-01 + progress = 0.011476 +RE_019 = 2.7893968985E-01 + progress = 0.118050 +RE_020 = 2.7921476786E-01 - progress =-0.000986 +RE_021 = 2.2496518177E-01 + progress = 0.194293 +RE_022 = 2.0770470800E-01 + progress = 0.076725 +RE_023 = 1.6601110552E-01 + progress = 0.200735 +RE_024 = 1.6900820452E-01 - progress =-0.018054 +RE_025 = 1.7368818772E-01 - progress =-0.027691 +RE_026 = 9.4076702730E-02 + progress = 0.458359 +RE_027 = 8.6625552434E-02 + progress = 0.079203 +RE_028 = 7.1519990912E-02 + progress = 0.174378 +RE_029 = 6.5505922433E-02 + progress = 0.084089 +RE_030 = 6.1076292416E-02 + progress = 0.067622 +RE_031 = 6.3032259592E-02 - progress =-0.032025 +RE_032 = 6.3495549187E-02 - progress =-0.007350 +RE_033 = 5.0572700026E-02 + progress = 0.203524 +RE_034 = 5.4577666727E-02 - progress =-0.079192 +RE_035 = 5.9309327586E-02 - progress =-0.086696 +RE_036 = 6.2204200224E-02 - progress =-0.048810 +RE_037 = 4.3298292985E-02 + progress = 0.303933 +RE_038 = 3.5132442552E-02 + progress = 0.188595 +RE_039 = 3.4436952009E-02 + progress = 0.019796 +RE_040 = 3.3444751753E-02 + progress = 0.028812 +RE_041 = 2.6805981473E-02 + progress = 0.198500 +RE_042 = 2.4980873553E-02 + progress = 0.068086 +RE_043 = 2.0708671856E-02 + progress = 0.171019 +RE_044 = 1.9406160015E-02 + progress = 0.062897 +RE_045 = 1.7808066113E-02 + progress = 0.082350 +RE_046 = 1.7579367069E-02 + progress = 0.012842 +RE_047 = 1.2839082437E-02 + progress = 0.269650 +RE_048 = 1.1950721033E-02 + progress = 0.069192 +RE_049 = 1.1928509846E-02 + progress = 0.001859 +RE_050 = 1.1188123566E-02 + progress = 0.062069 +RE_051 = 1.0229948976E-02 + progress = 0.085642 +RE_052 = 8.9052647066E-03 + progress = 0.129491 +RE_053 = 9.0279055571E-03 - progress =-0.013772 +RE_054 = 7.7536399144E-03 + progress = 0.141147 +RE_055 = 7.2707129503E-03 + progress = 0.062284 +RE_056 = 6.0936419754E-03 + progress = 0.161892 +RE_057 = 5.4218325311E-03 + progress = 0.110248 +RE_058 = 4.9174855557E-03 + progress = 0.093021 +RE_059 = 4.7334400480E-03 + progress = 0.037427 +RE_060 = 4.3991314406E-03 + progress = 0.070627 +RE_061 = 4.2119256092E-03 + progress = 0.042555 +RE_062 = 3.9976379095E-03 + progress = 0.050876 +RE_063 = 3.9356505341E-03 + progress = 0.015506 +RE_064 = 3.9312064111E-03 + progress = 0.001129 +RE_065 = 3.9098330018E-03 + progress = 0.005437 +RE_066 = 3.8549309792E-03 + progress = 0.014042 +RE_067 = 2.3606722340E-03 + progress = 0.387623 +RE_068 = 1.7367621992E-03 + progress = 0.264293 +RE_069 = 1.5505415318E-03 + progress = 0.107223 +RE_070 = 1.3397369125E-03 + progress = 0.135955 +RE_071 = 1.1559488704E-03 + progress = 0.137182 +RE_072 = 1.0384623362E-03 + progress = 0.101636 +RE_073 = 9.0983988798E-04 + progress = 0.123859 +RE_074 = 7.2529622083E-04 + progress = 0.202831 +RE_075 = 6.7680343540E-04 + progress = 0.066859 +RE_076 = 6.4072183087E-04 + progress = 0.053312 +RE_077 = 6.4128025898E-04 - progress =-0.000872 +RE_078 = 5.5106437738E-04 + progress = 0.140681 +RE_079 = 5.3286416577E-04 + progress = 0.033027 +RE_080 = 4.3296237535E-04 + progress = 0.187481 +RE_081 = 3.7958050540E-04 + progress = 0.123294 +RE_082 = 3.1833086736E-04 + progress = 0.161361 +RE_083 = 3.1602091250E-04 + progress = 0.007256 +RE_084 = 2.5602714996E-04 + progress = 0.189841 +RE_085 = 2.4511404930E-04 + progress = 0.042625 +RE_086 = 2.2119215679E-04 + progress = 0.097595 +RE_087 = 2.1179213851E-04 + progress = 0.042497 +RE_088 = 1.6795062935E-04 + progress = 0.207003 +RE_089 = 1.6854895963E-04 - progress =-0.003563 +RE_090 = 1.4143773276E-04 + progress = 0.160851 +RE_091 = 1.3748145302E-04 + progress = 0.027972 +RE_092 = 1.0727906232E-04 + progress = 0.219683 +RE_093 = 1.0427027102E-04 + progress = 0.028046 +RE_094 = 7.5003033433E-05 + progress = 0.280686 +RE_095 = 7.5628020219E-05 - progress =-0.008333 +RE_096 = 6.4676394899E-05 + progress = 0.144809 +RE_097 = 6.1115508899E-05 + progress = 0.055057 +RE_098 = 5.7232103000E-05 + progress = 0.063542 +RE_099 = 5.7949636590E-05 - progress =-0.012537 +RE_100 = 5.7040993750E-05 + progress = 0.015680 +RE_101 = 5.6508174861E-05 + progress = 0.009341 +RE_102 = 4.6423142771E-05 + progress = 0.178470 +RE_103 = 3.8979624272E-05 + progress = 0.160341 +RE_104 = 3.1610059739E-05 + progress = 0.189062 +RE_105 = 2.4808421271E-05 + progress = 0.215173 +RE_106 = 2.0320088246E-05 + progress = 0.180920 +RE_107 = 1.9870339541E-05 + progress = 0.022133 +RE_108 = 2.0089573855E-05 - progress =-0.011033 +RE_109 = 1.6480728433E-05 + progress = 0.179638 +RE_110 = 1.4598087756E-05 + progress = 0.114233 +RE_111 = 1.2985247602E-05 + progress = 0.110483 +RE_112 = 1.2286338033E-05 + progress = 0.053823 +RE_113 = 9.7699170417E-06 + progress = 0.204815 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 113 +Total number of matrix-vector products: 113 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1842 +--Everything below is processor times-- +Total time: 0.1814 + Initialization time: 0.0275 + init interaction: 0.0000 + init Dmatrix: 0.0054 + FFT setup: 0.0214 + make particle: 0.0001 + Internal fields: 0.1532 + one solution: 0.1532 + matvec products: 0.1476 + incident beam: 0.0006 + init solver: 0.0018 + one iteration: 0.0017 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.74/CrossSec-Y new file mode 100644 index 00000000..cd809b7b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 7.778233695e-25 +Qext = 4.232822731e-29 +Cabs = 7.044120544e-25 +Qabs = 3.833327041e-29 +Cenh = 7.7782336954E-25 +Crad = 7.3411315157E-26 + +EELS and Cathodoluminescence + +Peels = 1.4975943416E-03 +Pcl = 1.4134361925E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.74/log new file mode 100644 index 00000000..7db07ad6 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.74/log @@ -0,0 +1,132 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.74 -grid 11 -lambda 331.5085519347894 -m 0.17 0.83 ' +lambda: 331.5085519 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 0.17+0.83i +Dipoles/lambda: 24.3106 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.449558173 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:-692.3573824+273.293467i +x_0 = E_inc +RE_000 = 8.1185389672E-01 +RE_001 = 8.6235140509E-01 - progress =-0.062200 +RE_002 = 7.2905525830E-01 + progress = 0.154573 +RE_003 = 6.1278907065E-01 + progress = 0.159475 +RE_004 = 5.8845955162E-01 + progress = 0.039703 +RE_005 = 5.3443165038E-01 + progress = 0.091812 +RE_006 = 4.4550360046E-01 + progress = 0.166397 +RE_007 = 4.3159678074E-01 + progress = 0.031216 +RE_008 = 3.7550174541E-01 + progress = 0.129971 +RE_009 = 2.7205213839E-01 + progress = 0.275497 +RE_010 = 2.2675204925E-01 + progress = 0.166513 +RE_011 = 2.0658964714E-01 + progress = 0.088918 +RE_012 = 1.4539879276E-01 + progress = 0.296195 +RE_013 = 1.4011435167E-01 + progress = 0.036344 +RE_014 = 1.2059673064E-01 + progress = 0.139298 +RE_015 = 1.1985869698E-01 + progress = 0.006120 +RE_016 = 9.8312508833E-02 + progress = 0.179763 +RE_017 = 9.2980163595E-02 + progress = 0.054239 +RE_018 = 6.0961955774E-02 + progress = 0.344355 +RE_019 = 5.5073406286E-02 + progress = 0.096594 +RE_020 = 4.4321598158E-02 + progress = 0.195227 +RE_021 = 3.7054502527E-02 + progress = 0.163963 +RE_022 = 2.9424889943E-02 + progress = 0.205902 +RE_023 = 2.8686455036E-02 + progress = 0.025096 +RE_024 = 2.7252472770E-02 + progress = 0.049988 +RE_025 = 2.1743546143E-02 + progress = 0.202144 +RE_026 = 1.0828907503E-02 + progress = 0.501971 +RE_027 = 1.0477960698E-02 + progress = 0.032408 +RE_028 = 7.8361877970E-03 + progress = 0.252127 +RE_029 = 7.7609965455E-03 + progress = 0.009595 +RE_030 = 5.3259559777E-03 + progress = 0.313754 +RE_031 = 5.3090187507E-03 + progress = 0.003180 +RE_032 = 4.6006498792E-03 + progress = 0.133427 +RE_033 = 4.6063398209E-03 - progress =-0.001237 +RE_034 = 4.0942202195E-03 + progress = 0.111177 +RE_035 = 3.1792735028E-03 + progress = 0.223473 +RE_036 = 2.0446376785E-03 + progress = 0.356885 +RE_037 = 2.0876738563E-03 - progress =-0.021048 +RE_038 = 2.2061206635E-03 - progress =-0.056736 +RE_039 = 1.8434869237E-03 + progress = 0.164376 +RE_040 = 1.3586809993E-03 + progress = 0.262983 +RE_041 = 1.3560046811E-03 + progress = 0.001970 +RE_042 = 1.0342308750E-03 + progress = 0.237295 +RE_043 = 9.7764358084E-04 + progress = 0.054714 +RE_044 = 1.0884380648E-03 - progress =-0.113328 +RE_045 = 1.0897352256E-03 - progress =-0.001192 +RE_046 = 1.1274805941E-03 - progress =-0.034637 +RE_047 = 1.1428039828E-03 - progress =-0.013591 +RE_048 = 8.7759684233E-04 + progress = 0.232067 +RE_049 = 5.5652361634E-04 + progress = 0.365855 +RE_050 = 6.0838044211E-04 - progress =-0.093180 +RE_051 = 6.5161093110E-04 - progress =-0.071058 +RE_052 = 4.5026543019E-04 + progress = 0.308997 +RE_053 = 4.3570623779E-04 + progress = 0.032335 +RE_054 = 3.3581654415E-04 + progress = 0.229259 +RE_055 = 3.0578631359E-04 + progress = 0.089425 +RE_056 = 1.4487256382E-04 + progress = 0.526229 +RE_057 = 1.4648588384E-04 - progress =-0.011136 +RE_058 = 1.3418650717E-04 + progress = 0.083963 +RE_059 = 1.2703223593E-04 + progress = 0.053316 +RE_060 = 7.7306470780E-05 + progress = 0.391442 +RE_061 = 6.4750932786E-05 + progress = 0.162413 +RE_062 = 4.4573809954E-05 + progress = 0.311611 +RE_063 = 4.2412331180E-05 + progress = 0.048492 +RE_064 = 4.3273779270E-05 - progress =-0.020311 +RE_065 = 3.3524985535E-05 + progress = 0.225282 +RE_066 = 1.3003066926E-05 + progress = 0.612138 +RE_067 = 1.0666792671E-05 + progress = 0.179671 +RE_068 = 1.1536955310E-05 - progress =-0.081577 +RE_069 = 9.4724861196E-06 + progress = 0.178944 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 69 +Total number of matrix-vector products: 70 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1490 +--Everything below is processor times-- +Total time: 0.1473 + Initialization time: 0.0307 + init interaction: 0.0000 + init Dmatrix: 0.0057 + FFT setup: 0.0243 + make particle: 0.0001 + Internal fields: 0.1158 + one solution: 0.1158 + matvec products: 0.1111 + incident beam: 0.0006 + init solver: 0.0018 + one iteration: 0.0016 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.87/CrossSec-Y new file mode 100644 index 00000000..39d1210c --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.87/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.184547188e-25 +Qext = 1.188804728e-29 +Cabs = 2.111991615e-25 +Qabs = 1.149320844e-29 +Cenh = 2.1845471885E-25 +Crad = 7.2555573274E-27 + +EELS and Cathodoluminescence + +Peels = 4.0647633935E-04 +Pcl = 1.3500337269E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.87/log new file mode 100644 index 00000000..03799c96 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.87/log @@ -0,0 +1,72 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.87 -grid 11 -lambda 320.3726057457655 -m 0.81 0.39 ' +lambda: 320.3726057 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 0.81+0.39i +Dipoles/lambda: 23.494 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.499943885 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:-76.50068148+172.0422359i +x_0 = E_inc +RE_000 = 2.0805680833E-01 +RE_001 = 1.3461818229E-01 + progress = 0.352974 +RE_002 = 1.8784262704E-02 + progress = 0.860463 +RE_003 = 8.8179023866E-03 + progress = 0.530570 +RE_004 = 3.4473866531E-03 + progress = 0.609047 +RE_005 = 7.1085141067E-04 + progress = 0.793800 +RE_006 = 1.8176809408E-04 + progress = 0.744295 +RE_007 = 6.9931668168E-05 + progress = 0.615270 +RE_008 = 2.0866462190E-05 + progress = 0.701616 +RE_009 = 3.5499172165E-06 + progress = 0.829875 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 9 +Total number of matrix-vector products: 10 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0477 +--Everything below is processor times-- +Total time: 0.0471 + Initialization time: 0.0283 + init interaction: 0.0000 + init Dmatrix: 0.0056 + FFT setup: 0.0220 + make particle: 0.0001 + Internal fields: 0.0180 + one solution: 0.0180 + matvec products: 0.0167 + incident beam: 0.0006 + init solver: 0.0019 + one iteration: 0.0017 + matvec products: 0.0017 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.99/CrossSec-Y new file mode 100644 index 00000000..4282791e --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.99/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.789994098e-25 +Qext = 1.518281772e-29 +Cabs = 2.660762435e-25 +Qabs = 1.44795543e-29 +Cenh = 2.7899940983E-25 +Crad = 1.2923166379E-26 + +EELS and Cathodoluminescence + +Peels = 5.0351822469E-04 +Pcl = 2.3322808448E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.99/log new file mode 100644 index 00000000..0248e0dd --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.99/log @@ -0,0 +1,74 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.99 -grid 11 -lambda 310.737339407547 -m 1.13 0.62 ' +lambda: 310.7373394 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 1.13+0.62i +Dipoles/lambda: 22.7874 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.546453773 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:96.83449389+246.3381268i +x_0 = E_inc +RE_000 = 2.9573156413E-01 +RE_001 = 2.1684669675E-01 + progress = 0.266745 +RE_002 = 4.6159675100E-02 + progress = 0.787132 +RE_003 = 2.7459682949E-02 + progress = 0.405115 +RE_004 = 1.4960094711E-02 + progress = 0.455198 +RE_005 = 3.6166641084E-03 + progress = 0.758246 +RE_006 = 1.1782316378E-03 + progress = 0.674221 +RE_007 = 6.6654721276E-04 + progress = 0.434282 +RE_008 = 3.1383836140E-04 + progress = 0.529158 +RE_009 = 5.0411179913E-05 + progress = 0.839372 +RE_010 = 1.7075517470E-05 + progress = 0.661275 +RE_011 = 8.5185955323E-06 + progress = 0.501122 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 11 +Total number of matrix-vector products: 12 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0511 +--Everything below is processor times-- +Total time: 0.0504 + Initialization time: 0.0302 + init interaction: 0.0000 + init Dmatrix: 0.0056 + FFT setup: 0.0240 + make particle: 0.0001 + Internal fields: 0.0197 + one solution: 0.0197 + matvec products: 0.0184 + incident beam: 0.0006 + init solver: 0.0018 + one iteration: 0.0009 + matvec products: 0.0009 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.12/CrossSec-Y new file mode 100644 index 00000000..b486d940 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.399441231e-25 +Qext = 1.849935689e-29 +Cabs = 3.146186602e-25 +Qabs = 1.712117517e-29 +Cenh = 3.3994412305E-25 +Crad = 2.5325462833E-26 + +EELS and Cathodoluminescence + +Peels = 5.9414866669E-04 +Pcl = 4.4263421413E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.12/log new file mode 100644 index 00000000..f33c2578 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.12/log @@ -0,0 +1,80 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.12 -grid 11 -lambda 300.9325204456584 -m 1.34 0.96 ' +lambda: 300.9325204 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 1.34+0.96i +Dipoles/lambda: 22.0684 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.596839485 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:254.5696327+314.0187048i +x_0 = E_inc +RE_000 = 4.5665287063E-01 +RE_001 = 3.8988956554E-01 + progress = 0.146201 +RE_002 = 1.3777255117E-01 + progress = 0.646637 +RE_003 = 1.0070630799E-01 + progress = 0.269039 +RE_004 = 7.3293318918E-02 + progress = 0.272207 +RE_005 = 3.3553483447E-02 + progress = 0.542203 +RE_006 = 1.3587572487E-02 + progress = 0.595047 +RE_007 = 1.0274161708E-02 + progress = 0.243856 +RE_008 = 9.3107228806E-03 + progress = 0.093773 +RE_009 = 1.7940933896E-03 + progress = 0.807309 +RE_010 = 7.7929976772E-04 + progress = 0.565630 +RE_011 = 4.8266114238E-04 + progress = 0.380648 +RE_012 = 1.9572012029E-04 + progress = 0.594498 +RE_013 = 1.2384871551E-04 + progress = 0.367215 +RE_014 = 6.0981171293E-05 + progress = 0.507616 +RE_015 = 2.8579725538E-05 + progress = 0.531335 +RE_016 = 1.1881297748E-05 + progress = 0.584275 +RE_017 = 6.3370705834E-06 + progress = 0.466635 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 17 +Total number of matrix-vector products: 18 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0608 +--Everything below is processor times-- +Total time: 0.0590 + Initialization time: 0.0291 + init interaction: 0.0000 + init Dmatrix: 0.0054 + FFT setup: 0.0230 + make particle: 0.0001 + Internal fields: 0.0291 + one solution: 0.0291 + matvec products: 0.0276 + incident beam: 0.0005 + init solver: 0.0011 + one iteration: 0.0017 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.24/CrossSec-Y new file mode 100644 index 00000000..43034144 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.24/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.602800463e-25 +Qext = 1.960601377e-29 +Cabs = 3.290324597e-25 +Qabs = 1.790555709e-29 +Cenh = 3.6028004628E-25 +Crad = 3.1247586564E-26 + +EELS and Cathodoluminescence + +Peels = 6.1186999777E-04 +Pcl = 5.3068330925E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.24/log new file mode 100644 index 00000000..d5b004ac --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.24/log @@ -0,0 +1,84 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.24 -grid 11 -lambda 292.4155623198378 -m 1.39 1.16 ' +lambda: 292.4155623 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 1.39+1.16i +Dipoles/lambda: 21.4438 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.643349372 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:330.4878806+342.6939513i +x_0 = E_inc +RE_000 = 5.4287208874E-01 +RE_001 = 4.9343401103E-01 + progress = 0.091068 +RE_002 = 2.0697776052E-01 + progress = 0.580536 +RE_003 = 1.5912834201E-01 + progress = 0.231181 +RE_004 = 1.2591751990E-01 + progress = 0.208705 +RE_005 = 7.1636790719E-02 + progress = 0.431082 +RE_006 = 3.2458126400E-02 + progress = 0.546907 +RE_007 = 2.6223021546E-02 + progress = 0.192097 +RE_008 = 2.7640496471E-02 - progress =-0.054055 +RE_009 = 6.5224088599E-03 + progress = 0.764027 +RE_010 = 3.1492256941E-03 + progress = 0.517168 +RE_011 = 2.0674836628E-03 + progress = 0.343495 +RE_012 = 1.0821681618E-03 + progress = 0.476577 +RE_013 = 7.3344855182E-04 + progress = 0.322242 +RE_014 = 4.0657501177E-04 + progress = 0.445667 +RE_015 = 2.1421233465E-04 + progress = 0.473130 +RE_016 = 1.0061092860E-04 + progress = 0.530321 +RE_017 = 6.6746980895E-05 + progress = 0.336583 +RE_018 = 4.6360842962E-05 + progress = 0.305424 +RE_019 = 1.9168246561E-05 + progress = 0.586542 +RE_020 = 1.0479728491E-05 + progress = 0.453277 +RE_021 = 6.1856480642E-06 + progress = 0.409751 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 21 +Total number of matrix-vector products: 22 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0685 +--Everything below is processor times-- +Total time: 0.0679 + Initialization time: 0.0301 + init interaction: 0.0000 + init Dmatrix: 0.0056 + FFT setup: 0.0238 + make particle: 0.0001 + Internal fields: 0.0371 + one solution: 0.0371 + matvec products: 0.0351 + incident beam: 0.0006 + init solver: 0.0018 + one iteration: 0.0016 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.36/CrossSec-Y new file mode 100644 index 00000000..15819bf1 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.36/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.587284166e-25 +Qext = 1.952157592e-29 +Cabs = 3.257724481e-25 +Qabs = 1.772815111e-29 +Cenh = 3.5872841662E-25 +Crad = 3.2955968496E-26 + +EELS and Cathodoluminescence + +Peels = 5.9246690627E-04 +Pcl = 5.4429255653E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.36/log new file mode 100644 index 00000000..0c9bbb4c --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.36/log @@ -0,0 +1,86 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.36 -grid 11 -lambda 284.36742757709 -m 1.41 1.26 ' +lambda: 284.3674276 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 1.41+1.26i +Dipoles/lambda: 20.8536 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.68985926 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:368.2656618+350.9314192i +x_0 = E_inc +RE_000 = 5.8511483518E-01 +RE_001 = 5.5282338696E-01 + progress = 0.055188 +RE_002 = 2.4814192425E-01 + progress = 0.551137 +RE_003 = 1.9411432344E-01 + progress = 0.217729 +RE_004 = 1.6014985891E-01 + progress = 0.174971 +RE_005 = 9.6163944752E-02 + progress = 0.399538 +RE_006 = 4.7087583238E-02 + progress = 0.510341 +RE_007 = 3.8649624419E-02 + progress = 0.179197 +RE_008 = 4.1826201004E-02 - progress =-0.082189 +RE_009 = 1.1088632349E-02 + progress = 0.734888 +RE_010 = 5.8223542984E-03 + progress = 0.474926 +RE_011 = 3.8975733315E-03 + progress = 0.330585 +RE_012 = 2.3385677104E-03 + progress = 0.399994 +RE_013 = 1.6032487234E-03 + progress = 0.314431 +RE_014 = 9.3103091625E-04 + progress = 0.419285 +RE_015 = 4.9880967985E-04 + progress = 0.464239 +RE_016 = 2.6080798057E-04 + progress = 0.477139 +RE_017 = 1.8859467506E-04 + progress = 0.276883 +RE_018 = 1.2090835891E-04 + progress = 0.358898 +RE_019 = 5.5687833675E-05 + progress = 0.539421 +RE_020 = 3.4985176726E-05 + progress = 0.371763 +RE_021 = 2.1693231518E-05 + progress = 0.379931 +RE_022 = 1.3964959411E-05 + progress = 0.356253 +RE_023 = 7.2996996779E-06 + progress = 0.477285 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 23 +Total number of matrix-vector products: 24 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0757 +--Everything below is processor times-- +Total time: 0.0742 + Initialization time: 0.0308 + init interaction: 0.0000 + init Dmatrix: 0.0054 + FFT setup: 0.0247 + make particle: 0.0001 + Internal fields: 0.0427 + one solution: 0.0427 + matvec products: 0.0406 + incident beam: 0.0006 + init solver: 0.0017 + one iteration: 0.0016 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.49/CrossSec-Y new file mode 100644 index 00000000..39660a88 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.49/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.529883111e-25 +Qext = 1.920920617e-29 +Cabs = 3.199309186e-25 +Qabs = 1.741026199e-29 +Cenh = 3.5298831112E-25 +Crad = 3.3057392477E-26 + +EELS and Cathodoluminescence + +Peels = 5.6610734378E-04 +Pcl = 5.3016012309E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.49/log new file mode 100644 index 00000000..45de25cb --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.49/log @@ -0,0 +1,87 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.49 -grid 11 -lambda 276.1340722129426 -m 1.41 1.33 ' +lambda: 276.1340722 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 1.41+1.33i +Dipoles/lambda: 20.2498 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.740244972 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:393.1448358+358.6425946i +x_0 = E_inc +RE_000 = 6.1746710015E-01 +RE_001 = 6.0443300079E-01 + progress = 0.021109 +RE_002 = 2.8359020331E-01 + progress = 0.530816 +RE_003 = 2.2346525474E-01 + progress = 0.212013 +RE_004 = 1.9082305914E-01 + progress = 0.146073 +RE_005 = 1.1577040283E-01 + progress = 0.393310 +RE_006 = 6.0682668362E-02 + progress = 0.475836 +RE_007 = 4.9955004773E-02 + progress = 0.176783 +RE_008 = 5.3373037042E-02 - progress =-0.068422 +RE_009 = 1.5599393134E-02 + progress = 0.707729 +RE_010 = 8.9328245618E-03 + progress = 0.427361 +RE_011 = 6.0942649874E-03 + progress = 0.317767 +RE_012 = 4.0605002075E-03 + progress = 0.333718 +RE_013 = 2.7451089672E-03 + progress = 0.323948 +RE_014 = 1.6381345995E-03 + progress = 0.403253 +RE_015 = 8.6587305471E-04 + progress = 0.471427 +RE_016 = 5.1602623868E-04 + progress = 0.404039 +RE_017 = 3.7349599383E-04 + progress = 0.276207 +RE_018 = 2.2346147437E-04 + progress = 0.401703 +RE_019 = 1.1565118693E-04 + progress = 0.482456 +RE_020 = 7.7389750775E-05 + progress = 0.330835 +RE_021 = 4.9621666293E-05 + progress = 0.358808 +RE_022 = 3.3743565663E-05 + progress = 0.319983 +RE_023 = 1.5111443850E-05 + progress = 0.552168 +RE_024 = 6.4222365441E-06 + progress = 0.575008 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 24 +Total number of matrix-vector products: 25 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0769 +--Everything below is processor times-- +Total time: 0.0750 + Initialization time: 0.0307 + init interaction: 0.0000 + init Dmatrix: 0.0054 + FFT setup: 0.0245 + make particle: 0.0001 + Internal fields: 0.0436 + one solution: 0.0436 + matvec products: 0.0408 + incident beam: 0.0010 + init solver: 0.0033 + one iteration: 0.0016 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.61/CrossSec-Y new file mode 100644 index 00000000..2c2924a6 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.61/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.496978073e-25 +Qext = 1.903014085e-29 +Cabs = 3.174992165e-25 +Qabs = 1.727793164e-29 +Cenh = 3.4969780728E-25 +Crad = 3.2198590751E-26 + +EELS and Cathodoluminescence + +Peels = 5.4623156013E-04 +Pcl = 5.0294528858E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.61/log new file mode 100644 index 00000000..e0404156 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.61/log @@ -0,0 +1,88 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.61 -grid 11 -lambda 268.9462004850569 -m 1.38 1.37 ' +lambda: 268.9462005 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 1.38+1.37i +Dipoles/lambda: 19.7227 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.78675486 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:405.3290464+373.0319167i +x_0 = E_inc +RE_000 = 6.4399167886E-01 +RE_001 = 6.5038851373E-01 - progress =-0.009933 +RE_002 = 3.1411430517E-01 + progress = 0.517036 +RE_003 = 2.4748709605E-01 + progress = 0.212111 +RE_004 = 2.1723654763E-01 + progress = 0.122231 +RE_005 = 1.2924469743E-01 + progress = 0.405051 +RE_006 = 7.1635149878E-02 + progress = 0.445740 +RE_007 = 5.8745864642E-02 + progress = 0.179930 +RE_008 = 6.0959355232E-02 - progress =-0.037679 +RE_009 = 1.9149097315E-02 + progress = 0.685871 +RE_010 = 1.1835680520E-02 + progress = 0.381920 +RE_011 = 8.2332798441E-03 + progress = 0.304368 +RE_012 = 5.8958300829E-03 + progress = 0.283903 +RE_013 = 3.8519397619E-03 + progress = 0.346667 +RE_014 = 2.3128608240E-03 + progress = 0.399559 +RE_015 = 1.2038021308E-03 + progress = 0.479518 +RE_016 = 8.0130458605E-04 + progress = 0.334355 +RE_017 = 5.4774441404E-04 + progress = 0.316434 +RE_018 = 3.2974850528E-04 + progress = 0.397988 +RE_019 = 1.7832491662E-04 + progress = 0.459209 +RE_020 = 1.2057380796E-04 + progress = 0.323853 +RE_021 = 8.0547750169E-05 + progress = 0.331963 +RE_022 = 5.6285490672E-05 + progress = 0.301216 +RE_023 = 2.2703508601E-05 + progress = 0.596637 +RE_024 = 1.2540099648E-05 + progress = 0.447658 +RE_025 = 7.8838453504E-06 + progress = 0.371309 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 25 +Total number of matrix-vector products: 26 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0701 +--Everything below is processor times-- +Total time: 0.0677 + Initialization time: 0.0277 + init interaction: 0.0000 + init Dmatrix: 0.0054 + FFT setup: 0.0216 + make particle: 0.0001 + Internal fields: 0.0392 + one solution: 0.0392 + matvec products: 0.0371 + incident beam: 0.0006 + init solver: 0.0020 + one iteration: 0.0019 + matvec products: 0.0018 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.74/CrossSec-Y new file mode 100644 index 00000000..fc37b4f1 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.430072455e-25 +Qext = 1.866604839e-29 +Cabs = 3.123930416e-25 +Qabs = 1.700005964e-29 +Cenh = 3.4300724546E-25 +Crad = 3.0614203900E-26 + +EELS and Cathodoluminescence + +Peels = 5.2108642292E-04 +Pcl = 4.6508189585E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.74/log new file mode 100644 index 00000000..af13d96d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.74/log @@ -0,0 +1,89 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.74 -grid 11 -lambda 261.57003886837816 -m 1.35 1.39 ' +lambda: 261.5700389 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 1.35+1.39i +Dipoles/lambda: 19.1818 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.837140572 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:410.9377955+385.9669713i +x_0 = E_inc +RE_000 = 6.6412968521E-01 +RE_001 = 6.9152039373E-01 - progress =-0.041243 +RE_002 = 3.4091674329E-01 + progress = 0.507004 +RE_003 = 2.6820869896E-01 + progress = 0.213272 +RE_004 = 2.4098880759E-01 + progress = 0.101488 +RE_005 = 1.3908014052E-01 + progress = 0.422877 +RE_006 = 8.0974784931E-02 + progress = 0.417783 +RE_007 = 6.5960790452E-02 + progress = 0.185416 +RE_008 = 6.5283286694E-02 + progress = 0.010271 +RE_009 = 2.2260965797E-02 + progress = 0.659010 +RE_010 = 1.4751526066E-02 + progress = 0.337337 +RE_011 = 1.0551661026E-02 + progress = 0.284707 +RE_012 = 8.0238905882E-03 + progress = 0.239561 +RE_013 = 4.9223525630E-03 + progress = 0.386538 +RE_014 = 2.9121533645E-03 + progress = 0.408382 +RE_015 = 1.5235614041E-03 + progress = 0.476827 +RE_016 = 1.0986261606E-03 + progress = 0.278909 +RE_017 = 6.9016522858E-04 + progress = 0.371792 +RE_018 = 4.4074701723E-04 + progress = 0.361389 +RE_019 = 2.2973486068E-04 + progress = 0.478760 +RE_020 = 1.5582990286E-04 + progress = 0.321697 +RE_021 = 1.0886682214E-04 + progress = 0.301374 +RE_022 = 7.3626303211E-05 + progress = 0.323703 +RE_023 = 2.9645366668E-05 + progress = 0.597354 +RE_024 = 2.0389136680E-05 + progress = 0.312232 +RE_025 = 1.2152749651E-05 + progress = 0.403960 +RE_026 = 8.6491104695E-06 + progress = 0.288300 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 26 +Total number of matrix-vector products: 27 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0792 +--Everything below is processor times-- +Total time: 0.0779 + Initialization time: 0.0302 + init interaction: 0.0000 + init Dmatrix: 0.0052 + FFT setup: 0.0243 + make particle: 0.0001 + Internal fields: 0.0470 + one solution: 0.0470 + matvec products: 0.0444 + incident beam: 0.0007 + init solver: 0.0017 + one iteration: 0.0020 + matvec products: 0.0020 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.86/CrossSec-Y new file mode 100644 index 00000000..8ae61f37 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.86/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.337846258e-25 +Qext = 1.816416434e-29 +Cabs = 3.050287761e-25 +Qabs = 1.659930503e-29 +Cenh = 3.3378462583E-25 +Crad = 2.8755849697E-26 + +EELS and Cathodoluminescence + +Peels = 4.9455530553E-04 +Pcl = 4.2606390264E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.86/log new file mode 100644 index 00000000..f724b160 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.86/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.86 -grid 11 -lambda 255.11151939014658 -m 1.33 1.39 ' +lambda: 255.1115194 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 1.33+1.39i +Dipoles/lambda: 18.7082 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.88365046 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:409.6451228+393.9471517i +x_0 = E_inc +RE_000 = 6.7393691731E-01 +RE_001 = 7.1987046276E-01 - progress =-0.068157 +RE_002 = 3.5850998322E-01 + progress = 0.501980 +RE_003 = 2.8172712216E-01 + progress = 0.214172 +RE_004 = 2.5664670021E-01 + progress = 0.089024 +RE_005 = 1.4379700171E-01 + progress = 0.439708 +RE_006 = 8.6628870240E-02 + progress = 0.397561 +RE_007 = 7.0024422920E-02 + progress = 0.191673 +RE_008 = 6.5496882800E-02 + progress = 0.064657 +RE_009 = 2.4413047303E-02 + progress = 0.627264 +RE_010 = 1.7026184389E-02 + progress = 0.302578 +RE_011 = 1.2671080852E-02 + progress = 0.255789 +RE_012 = 9.9859210592E-03 + progress = 0.211912 +RE_013 = 5.5889300416E-03 + progress = 0.440319 +RE_014 = 3.2022706180E-03 + progress = 0.427033 +RE_015 = 1.7450320809E-03 + progress = 0.455064 +RE_016 = 1.2856701672E-03 + progress = 0.263240 +RE_017 = 7.5456754849E-04 + progress = 0.413094 +RE_018 = 5.1335404545E-04 + progress = 0.319671 +RE_019 = 2.4682690529E-04 + progress = 0.519188 +RE_020 = 1.7132832025E-04 + progress = 0.305877 +RE_021 = 1.2311536545E-04 + progress = 0.281407 +RE_022 = 7.5313927023E-05 + progress = 0.388265 +RE_023 = 3.3988119530E-05 + progress = 0.548714 +RE_024 = 2.5433639859E-05 + progress = 0.251690 +RE_025 = 1.5260538080E-05 + progress = 0.399986 +RE_026 = 1.1317004915E-05 + progress = 0.258414 +RE_027 = 5.7161771607E-06 + progress = 0.494904 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0829 +--Everything below is processor times-- +Total time: 0.0807 + Initialization time: 0.0305 + init interaction: 0.0000 + init Dmatrix: 0.0056 + FFT setup: 0.0241 + make particle: 0.0001 + Internal fields: 0.0495 + one solution: 0.0495 + matvec products: 0.0468 + incident beam: 0.0006 + init solver: 0.0018 + one iteration: 0.0016 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.98/CrossSec-Y new file mode 100644 index 00000000..a4b02de4 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.98/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.248938855e-25 +Qext = 1.768034078e-29 +Cabs = 2.978526623e-25 +Qabs = 1.620878941e-29 +Cenh = 3.2489388551E-25 +Crad = 2.7041223210E-26 + +EELS and Cathodoluminescence + +Peels = 4.6978267951E-04 +Pcl = 3.9100453604E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.98/log new file mode 100644 index 00000000..36d30136 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.98/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.98 -grid 11 -lambda 248.96425386267316 -m 1.31 1.39 ' +lambda: 248.9642539 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 1.31+1.39i +Dipoles/lambda: 18.2574 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.930160348 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:408.3446553+402.1619594i +x_0 = E_inc +RE_000 = 6.8387896513E-01 +RE_001 = 7.4802391661E-01 - progress =-0.093796 +RE_002 = 3.7727232885E-01 + progress = 0.495641 +RE_003 = 2.9647446482E-01 + progress = 0.214163 +RE_004 = 2.7216582300E-01 + progress = 0.081992 +RE_005 = 1.4952495881E-01 + progress = 0.450611 +RE_006 = 9.3012780477E-02 + progress = 0.377945 +RE_007 = 7.4602916970E-02 + progress = 0.197928 +RE_008 = 6.5451588402E-02 + progress = 0.122667 +RE_009 = 2.7376324503E-02 + progress = 0.581732 +RE_010 = 1.9966253279E-02 + progress = 0.270674 +RE_011 = 1.5871615261E-02 + progress = 0.205078 +RE_012 = 1.2508101633E-02 + progress = 0.211920 +RE_013 = 6.2594828733E-03 + progress = 0.499566 +RE_014 = 3.4646671683E-03 + progress = 0.446493 +RE_015 = 2.0571001397E-03 + progress = 0.406263 +RE_016 = 1.4675547595E-03 + progress = 0.286591 +RE_017 = 8.3847654686E-04 + progress = 0.428657 +RE_018 = 5.9746012959E-04 + progress = 0.287446 +RE_019 = 2.6676070254E-04 + progress = 0.553509 +RE_020 = 1.9430661513E-04 + progress = 0.271607 +RE_021 = 1.4328116964E-04 + progress = 0.262603 +RE_022 = 7.6390159299E-05 + progress = 0.466851 +RE_023 = 4.1629387698E-05 + progress = 0.455043 +RE_024 = 2.8569190985E-05 + progress = 0.313725 +RE_025 = 1.8701266121E-05 + progress = 0.345404 +RE_026 = 1.4363074556E-05 + progress = 0.231973 +RE_027 = 6.7600212228E-06 + progress = 0.529347 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0822 +--Everything below is processor times-- +Total time: 0.0804 + Initialization time: 0.0300 + init interaction: 0.0000 + init Dmatrix: 0.0053 + FFT setup: 0.0240 + make particle: 0.0001 + Internal fields: 0.0497 + one solution: 0.0497 + matvec products: 0.0471 + incident beam: 0.0006 + init solver: 0.0018 + one iteration: 0.0017 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/5.11/CrossSec-Y new file mode 100644 index 00000000..9803761b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/5.11/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.125149969e-25 +Qext = 1.70066963e-29 +Cabs = 2.874183579e-25 +Qabs = 1.564096691e-29 +Cenh = 3.1251499686E-25 +Crad = 2.5096638966E-26 + +EELS and Cathodoluminescence + +Peels = 4.4038728178E-04 +Pcl = 3.5365472784E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/5.11/log new file mode 100644 index 00000000..9260f9a3 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/11/5.11/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/5.11 -grid 11 -lambda 242.63052529082435 -m 1.3 1.38 ' +lambda: 242.6305253 +shape: sphere; diameter:150 +box dimensions: 11x11x11 +refractive index: 1.3+1.38i +Dipoles/lambda: 17.7929 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 739 +Volume-equivalent size parameter: 1.98054606 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 22x22x22 +Memory usage for MatVec matrices: 0.5 MB +Total memory usage: 0.7 MB + +here we go, calc Y + +CoupleConstant:403.4630645+405.6749291i +x_0 = E_inc +RE_000 = 6.8708673715E-01 +RE_001 = 7.6845394871E-01 - progress =-0.118423 +RE_002 = 3.9099408504E-01 + progress = 0.491194 +RE_003 = 3.0778913783E-01 + progress = 0.212804 +RE_004 = 2.8154730388E-01 + progress = 0.085259 +RE_005 = 1.5330052887E-01 + progress = 0.455507 +RE_006 = 9.7449085945E-02 + progress = 0.364326 +RE_007 = 7.7306782389E-02 + progress = 0.206696 +RE_008 = 6.3284666350E-02 + progress = 0.181383 +RE_009 = 3.0240373671E-02 + progress = 0.522153 +RE_010 = 2.3021887187E-02 + progress = 0.238704 +RE_011 = 1.9923129298E-02 + progress = 0.134601 +RE_012 = 1.4593671811E-02 + progress = 0.267501 +RE_013 = 6.5773699120E-03 + progress = 0.549300 +RE_014 = 3.5155503756E-03 + progress = 0.465508 +RE_015 = 2.3294078042E-03 + progress = 0.337399 +RE_016 = 1.5230450187E-03 + progress = 0.346166 +RE_017 = 8.9730694040E-04 + progress = 0.410847 +RE_018 = 6.1947611124E-04 + progress = 0.309627 +RE_019 = 2.7450587671E-04 + progress = 0.556874 +RE_020 = 2.0871882976E-04 + progress = 0.239656 +RE_021 = 1.5786289426E-04 + progress = 0.243658 +RE_022 = 7.4850178838E-05 + progress = 0.525853 +RE_023 = 4.9642948501E-05 + progress = 0.336769 +RE_024 = 2.6307412488E-05 + progress = 0.470067 +RE_025 = 1.9305794857E-05 + progress = 0.266146 +RE_026 = 1.5443147882E-05 + progress = 0.200077 +RE_027 = 7.9675000592E-06 + progress = 0.484075 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0805 +--Everything below is processor times-- +Total time: 0.0787 + Initialization time: 0.0310 + init interaction: 0.0000 + init Dmatrix: 0.0055 + FFT setup: 0.0248 + make particle: 0.0001 + Internal fields: 0.0469 + one solution: 0.0469 + matvec products: 0.0445 + incident beam: 0.0007 + init solver: 0.0017 + one iteration: 0.0016 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.0/CrossSec-Y new file mode 100644 index 00000000..ea82468e --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 9.678644066e-25 +Qext = 5.357637625e-29 +Cabs = 6.673171952e-25 +Qabs = 3.693951021e-29 +Cenh = 9.6786440664E-25 +Crad = 3.0054721141E-25 + +EELS and Cathodoluminescence + +Peels = 2.3231543734E-03 +Pcl = 7.2140019181E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.0/log new file mode 100644 index 00000000..70584036 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.0/log @@ -0,0 +1,965 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.0 -grid 13 -lambda 413.2806614120375 -m 0.05 2.28 ' +lambda: 413.2806614 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 0.05+2.28i +Dipoles/lambda: 35.8177 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.15287027 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:709.2513854+24.43543482i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.3945643044E-01 + progress = 0.260544 +RE_002 = 6.6950138095E-01 + progress = 0.094603 +RE_003 = 6.6588546420E-01 + progress = 0.005401 +RE_004 = 6.7923574440E-01 - progress =-0.020049 +RE_005 = 6.8105810450E-01 - progress =-0.002683 +RE_006 = 6.5467754249E-01 + progress = 0.038735 +RE_007 = 6.1972834038E-01 + progress = 0.053384 +RE_008 = 5.3240918082E-01 + progress = 0.140899 +RE_009 = 5.1750493982E-01 + progress = 0.027994 +RE_010 = 4.6962788509E-01 + progress = 0.092515 +RE_011 = 4.4676500536E-01 + progress = 0.048683 +RE_012 = 4.4427518372E-01 + progress = 0.005573 +RE_013 = 4.2958116287E-01 + progress = 0.033074 +RE_014 = 4.1836063577E-01 + progress = 0.026120 +RE_015 = 4.0964063811E-01 + progress = 0.020843 +RE_016 = 4.0422102184E-01 + progress = 0.013230 +RE_017 = 3.6724472822E-01 + progress = 0.091475 +RE_018 = 3.6374397865E-01 + progress = 0.009532 +RE_019 = 3.6108162825E-01 + progress = 0.007319 +RE_020 = 3.5657805030E-01 + progress = 0.012472 +RE_021 = 3.5698751828E-01 - progress =-0.001148 +RE_022 = 3.5786218676E-01 - progress =-0.002450 +RE_023 = 3.3973554462E-01 + progress = 0.050653 +RE_024 = 3.2639627293E-01 + progress = 0.039264 +RE_025 = 3.2290569553E-01 + progress = 0.010694 +RE_026 = 3.1710805044E-01 + progress = 0.017955 +RE_027 = 3.1608800234E-01 + progress = 0.003217 +RE_028 = 3.1668469511E-01 - progress =-0.001888 +RE_029 = 3.1757539746E-01 - progress =-0.002813 +RE_030 = 3.1550611433E-01 + progress = 0.006516 +RE_031 = 3.1285861503E-01 + progress = 0.008391 +RE_032 = 3.1117919240E-01 + progress = 0.005368 +RE_033 = 3.0218067422E-01 + progress = 0.028917 +RE_034 = 3.0152033352E-01 + progress = 0.002185 +RE_035 = 3.0299808753E-01 - progress =-0.004901 +RE_036 = 3.0193763465E-01 -+ progress = 0.003500 +RE_037 = 2.9930327345E-01 + progress = 0.008725 +RE_038 = 2.9807176206E-01 + progress = 0.004115 +RE_039 = 2.9476333019E-01 + progress = 0.011099 +RE_040 = 2.9311864800E-01 + progress = 0.005580 +RE_041 = 2.9308558893E-01 + progress = 0.000113 +RE_042 = 2.9377172735E-01 - progress =-0.002341 +RE_043 = 2.9404805131E-01 - progress =-0.000941 +RE_044 = 2.9351794573E-01 -+ progress = 0.001803 +RE_045 = 2.9274337078E-01 + progress = 0.002639 +RE_046 = 2.9023407712E-01 + progress = 0.008572 +RE_047 = 2.8834083805E-01 + progress = 0.006523 +RE_048 = 2.8560169933E-01 + progress = 0.009500 +RE_049 = 2.8530159619E-01 + progress = 0.001051 +RE_050 = 2.8632208621E-01 - progress =-0.003577 +RE_051 = 2.8772166807E-01 - progress =-0.004888 +RE_052 = 2.8882721928E-01 - progress =-0.003842 +RE_053 = 2.8854072499E-01 -+ progress = 0.000992 +RE_054 = 2.8944373874E-01 - progress =-0.003130 +RE_055 = 2.8827133433E-01 -+ progress = 0.004051 +RE_056 = 2.8680236848E-01 -+ progress = 0.005096 +RE_057 = 2.8786916638E-01 - progress =-0.003720 +RE_058 = 2.8758740416E-01 -+ progress = 0.000979 +RE_059 = 2.8799099998E-01 - progress =-0.001403 +RE_060 = 2.8897528424E-01 - progress =-0.003418 +RE_061 = 2.9084252822E-01 - progress =-0.006462 +RE_062 = 2.8831434412E-01 -+ progress = 0.008693 +RE_063 = 2.8466849807E-01 + progress = 0.012645 +RE_064 = 2.8319354546E-01 + progress = 0.005181 +RE_065 = 2.8199901426E-01 + progress = 0.004218 +RE_066 = 2.8299172086E-01 - progress =-0.003520 +RE_067 = 2.8207278293E-01 -+ progress = 0.003247 +RE_068 = 2.7936188879E-01 + progress = 0.009611 +RE_069 = 2.7748279759E-01 + progress = 0.006726 +RE_070 = 2.7617393511E-01 + progress = 0.004717 +RE_071 = 2.7369659192E-01 + progress = 0.008970 +RE_072 = 2.7379381731E-01 - progress =-0.000355 +RE_073 = 2.7444742396E-01 - progress =-0.002387 +RE_074 = 2.7343331343E-01 + progress = 0.003695 +RE_075 = 2.7347162665E-01 - progress =-0.000140 +RE_076 = 2.7534720934E-01 - progress =-0.006858 +RE_077 = 2.7735953751E-01 - progress =-0.007308 +RE_078 = 2.7753502276E-01 - progress =-0.000633 +RE_079 = 2.7979869114E-01 - progress =-0.008156 +RE_080 = 2.7986990616E-01 - progress =-0.000255 +RE_081 = 2.8092450671E-01 - progress =-0.003768 +RE_082 = 2.8202074854E-01 - progress =-0.003902 +RE_083 = 2.8179284412E-01 -+ progress = 0.000808 +RE_084 = 2.8106267445E-01 -+ progress = 0.002591 +RE_085 = 2.7955150893E-01 -+ progress = 0.005377 +RE_086 = 2.7843980600E-01 -+ progress = 0.003977 +RE_087 = 2.7629942029E-01 -+ progress = 0.007687 +RE_088 = 2.7524574457E-01 -+ progress = 0.003814 +RE_089 = 2.7576986399E-01 - progress =-0.001904 +RE_090 = 2.7660818433E-01 - progress =-0.003040 +RE_091 = 2.7696645144E-01 - progress =-0.001295 +RE_092 = 2.7696236860E-01 -+ progress = 0.000015 +RE_093 = 2.7708723058E-01 - progress =-0.000451 +RE_094 = 2.7733673044E-01 - progress =-0.000900 +RE_095 = 2.7708608471E-01 -+ progress = 0.000904 +RE_096 = 2.7637728851E-01 -+ progress = 0.002558 +RE_097 = 2.7528059341E-01 -+ progress = 0.003968 +RE_098 = 2.7515070127E-01 -+ progress = 0.000472 +RE_099 = 2.7359053503E-01 -+ progress = 0.005670 +RE_100 = 2.7152599917E-01 + progress = 0.007546 +RE_101 = 2.6795203848E-01 + progress = 0.013162 +RE_102 = 2.6724764187E-01 + progress = 0.002629 +RE_103 = 2.6002950276E-01 + progress = 0.027009 +RE_104 = 2.5687578911E-01 + progress = 0.012128 +RE_105 = 2.5091028689E-01 + progress = 0.023223 +RE_106 = 2.4392019049E-01 + progress = 0.027859 +RE_107 = 2.4178758616E-01 + progress = 0.008743 +RE_108 = 2.3955581817E-01 + progress = 0.009230 +RE_109 = 2.3641230028E-01 + progress = 0.013122 +RE_110 = 2.3550525962E-01 + progress = 0.003837 +RE_111 = 2.3505572331E-01 + progress = 0.001909 +RE_112 = 2.3337647328E-01 + progress = 0.007144 +RE_113 = 2.3311725013E-01 + progress = 0.001111 +RE_114 = 2.3245917947E-01 + progress = 0.002823 +RE_115 = 2.3210749478E-01 + progress = 0.001513 +RE_116 = 2.3065930352E-01 + progress = 0.006239 +RE_117 = 2.2605330410E-01 + progress = 0.019969 +RE_118 = 2.2535893309E-01 + progress = 0.003072 +RE_119 = 2.2255193401E-01 + progress = 0.012456 +RE_120 = 2.2008397580E-01 + progress = 0.011089 +RE_121 = 2.1866774659E-01 + progress = 0.006435 +RE_122 = 2.1766161615E-01 + progress = 0.004601 +RE_123 = 2.1722559839E-01 + progress = 0.002003 +RE_124 = 2.1660836046E-01 + progress = 0.002841 +RE_125 = 2.1609969565E-01 + progress = 0.002348 +RE_126 = 2.1428959883E-01 + progress = 0.008376 +RE_127 = 2.1350769943E-01 + progress = 0.003649 +RE_128 = 2.1124451044E-01 + progress = 0.010600 +RE_129 = 1.9631085722E-01 + progress = 0.070694 +RE_130 = 1.9390242952E-01 + progress = 0.012268 +RE_131 = 1.8758143511E-01 + progress = 0.032599 +RE_132 = 1.8742950649E-01 + progress = 0.000810 +RE_133 = 1.8656816786E-01 + progress = 0.004596 +RE_134 = 1.8527389470E-01 + progress = 0.006937 +RE_135 = 1.8430385064E-01 + progress = 0.005236 +RE_136 = 1.8328791776E-01 + progress = 0.005512 +RE_137 = 1.8263233268E-01 + progress = 0.003577 +RE_138 = 1.8024860444E-01 + progress = 0.013052 +RE_139 = 1.7877760104E-01 + progress = 0.008161 +RE_140 = 1.7718506696E-01 + progress = 0.008908 +RE_141 = 1.6946079326E-01 + progress = 0.043594 +RE_142 = 1.6765173866E-01 + progress = 0.010675 +RE_143 = 1.6702259258E-01 + progress = 0.003753 +RE_144 = 1.6543512314E-01 + progress = 0.009505 +RE_145 = 1.5905057004E-01 + progress = 0.038592 +RE_146 = 1.5212014428E-01 + progress = 0.043574 +RE_147 = 1.4299987219E-01 + progress = 0.059954 +RE_148 = 1.3790865994E-01 + progress = 0.035603 +RE_149 = 1.3217667052E-01 + progress = 0.041564 +RE_150 = 1.2772745470E-01 + progress = 0.033661 +RE_151 = 1.2482128619E-01 + progress = 0.022753 +RE_152 = 1.2215886120E-01 + progress = 0.021330 +RE_153 = 1.2028885689E-01 + progress = 0.015308 +RE_154 = 1.1980621389E-01 + progress = 0.004012 +RE_155 = 1.1953935161E-01 + progress = 0.002227 +RE_156 = 1.1978486947E-01 - progress =-0.002054 +RE_157 = 1.1976016733E-01 -+ progress = 0.000206 +RE_158 = 1.1959462804E-01 -+ progress = 0.001382 +RE_159 = 1.1969214975E-01 - progress =-0.000815 +RE_160 = 1.1979656141E-01 - progress =-0.000872 +RE_161 = 1.1904192414E-01 + progress = 0.006299 +RE_162 = 1.1600750133E-01 + progress = 0.025490 +RE_163 = 1.1545603053E-01 + progress = 0.004754 +RE_164 = 1.1250669458E-01 + progress = 0.025545 +RE_165 = 1.0811565232E-01 + progress = 0.039029 +RE_166 = 1.0482081432E-01 + progress = 0.030475 +RE_167 = 1.0408761508E-01 + progress = 0.006995 +RE_168 = 1.0251337549E-01 + progress = 0.015124 +RE_169 = 1.0145464979E-01 + progress = 0.010328 +RE_170 = 9.9923225429E-02 + progress = 0.015095 +RE_171 = 9.7578882360E-02 + progress = 0.023461 +RE_172 = 9.4939606879E-02 + progress = 0.027048 +RE_173 = 9.4411339569E-02 + progress = 0.005564 +RE_174 = 9.3876641449E-02 + progress = 0.005663 +RE_175 = 9.2668718840E-02 + progress = 0.012867 +RE_176 = 9.1512537845E-02 + progress = 0.012476 +RE_177 = 9.0212558723E-02 + progress = 0.014205 +RE_178 = 9.0023223092E-02 + progress = 0.002099 +RE_179 = 8.9989949517E-02 + progress = 0.000370 +RE_180 = 8.9867214366E-02 + progress = 0.001364 +RE_181 = 8.9845217125E-02 + progress = 0.000245 +RE_182 = 8.9850405424E-02 - progress =-0.000058 +RE_183 = 8.9666718434E-02 + progress = 0.002044 +RE_184 = 8.9573948786E-02 + progress = 0.001035 +RE_185 = 8.9534646585E-02 + progress = 0.000439 +RE_186 = 8.9477779777E-02 + progress = 0.000635 +RE_187 = 8.7624273403E-02 + progress = 0.020715 +RE_188 = 8.7249941893E-02 + progress = 0.004272 +RE_189 = 8.3623689767E-02 + progress = 0.041562 +RE_190 = 8.3289605644E-02 + progress = 0.003995 +RE_191 = 8.1166396610E-02 + progress = 0.025492 +RE_192 = 7.9223612590E-02 + progress = 0.023936 +RE_193 = 7.2790944457E-02 + progress = 0.081196 +RE_194 = 6.7568939678E-02 + progress = 0.071740 +RE_195 = 6.2899371990E-02 + progress = 0.069108 +RE_196 = 6.2270586337E-02 + progress = 0.009997 +RE_197 = 6.2116352685E-02 + progress = 0.002477 +RE_198 = 6.0474882274E-02 + progress = 0.026426 +RE_199 = 5.9716729575E-02 + progress = 0.012537 +RE_200 = 5.8403713882E-02 + progress = 0.021987 +RE_201 = 5.7583889297E-02 + progress = 0.014037 +RE_202 = 5.5287472980E-02 + progress = 0.039879 +RE_203 = 5.3652462106E-02 + progress = 0.029573 +RE_204 = 5.2263790773E-02 + progress = 0.025883 +RE_205 = 5.1669130110E-02 + progress = 0.011378 +RE_206 = 5.1331625089E-02 + progress = 0.006532 +RE_207 = 5.0667630913E-02 + progress = 0.012935 +RE_208 = 4.9538837540E-02 + progress = 0.022278 +RE_209 = 4.7372233272E-02 + progress = 0.043735 +RE_210 = 4.6929938015E-02 + progress = 0.009337 +RE_211 = 4.3751019508E-02 + progress = 0.067738 +RE_212 = 4.1436166884E-02 + progress = 0.052910 +RE_213 = 4.0470363746E-02 + progress = 0.023308 +RE_214 = 3.8421686809E-02 + progress = 0.050622 +RE_215 = 3.5270663463E-02 + progress = 0.082012 +RE_216 = 3.3399455079E-02 + progress = 0.053053 +RE_217 = 3.2785687668E-02 + progress = 0.018377 +RE_218 = 3.2462484246E-02 + progress = 0.009858 +RE_219 = 3.2063774904E-02 + progress = 0.012282 +RE_220 = 3.0972760464E-02 + progress = 0.034026 +RE_221 = 3.0726781558E-02 + progress = 0.007942 +RE_222 = 3.0475802001E-02 + progress = 0.008168 +RE_223 = 2.9297029144E-02 + progress = 0.038679 +RE_224 = 2.9114910395E-02 + progress = 0.006216 +RE_225 = 2.9056823236E-02 + progress = 0.001995 +RE_226 = 2.9046065207E-02 + progress = 0.000370 +RE_227 = 2.9155882491E-02 - progress =-0.003781 +RE_228 = 2.9083282445E-02 -+ progress = 0.002490 +RE_229 = 2.8421276672E-02 + progress = 0.022762 +RE_230 = 2.8343231569E-02 + progress = 0.002746 +RE_231 = 2.8332494035E-02 + progress = 0.000379 +RE_232 = 2.8316002112E-02 + progress = 0.000582 +RE_233 = 2.8374558354E-02 - progress =-0.002068 +RE_234 = 2.8488297773E-02 - progress =-0.004009 +RE_235 = 2.8548814203E-02 - progress =-0.002124 +RE_236 = 2.8330183733E-02 -+ progress = 0.007658 +RE_237 = 2.7986673545E-02 + progress = 0.012125 +RE_238 = 2.7466732969E-02 + progress = 0.018578 +RE_239 = 2.5605114324E-02 + progress = 0.067777 +RE_240 = 2.2431971785E-02 + progress = 0.123926 +RE_241 = 2.2085241415E-02 + progress = 0.015457 +RE_242 = 1.9738701854E-02 + progress = 0.106249 +RE_243 = 1.9185492622E-02 + progress = 0.028027 +RE_244 = 1.8506097118E-02 + progress = 0.035412 +RE_245 = 1.8355578945E-02 + progress = 0.008133 +RE_246 = 1.5709237103E-02 + progress = 0.144171 +RE_247 = 1.5439028713E-02 + progress = 0.017201 +RE_248 = 1.4788001040E-02 + progress = 0.042168 +RE_249 = 1.4664514099E-02 + progress = 0.008350 +RE_250 = 1.4616625516E-02 + progress = 0.003266 +RE_251 = 1.4660532911E-02 - progress =-0.003004 +RE_252 = 1.4583549166E-02 + progress = 0.005251 +RE_253 = 1.4608096046E-02 - progress =-0.001683 +RE_254 = 1.4388669748E-02 + progress = 0.015021 +RE_255 = 1.4272931442E-02 + progress = 0.008044 +RE_256 = 1.4342825084E-02 - progress =-0.004897 +RE_257 = 1.4249997880E-02 + progress = 0.006472 +RE_258 = 1.4273472384E-02 - progress =-0.001647 +RE_259 = 1.4258386943E-02 -+ progress = 0.001057 +RE_260 = 1.4303778934E-02 - progress =-0.003184 +RE_261 = 1.4324525073E-02 - progress =-0.001450 +RE_262 = 1.4324478210E-02 -+ progress = 0.000003 +RE_263 = 1.4330633603E-02 - progress =-0.000430 +RE_264 = 1.4351667141E-02 - progress =-0.001468 +RE_265 = 1.4344021021E-02 -+ progress = 0.000533 +RE_266 = 1.4277951367E-02 -+ progress = 0.004606 +RE_267 = 1.4277987428E-02 - progress =-0.000003 +RE_268 = 1.4275386449E-02 -+ progress = 0.000182 +RE_269 = 1.4202790510E-02 + progress = 0.005085 +RE_270 = 1.4184936911E-02 + progress = 0.001257 +RE_271 = 1.4230901318E-02 - progress =-0.003240 +RE_272 = 1.4122983096E-02 + progress = 0.007583 +RE_273 = 1.3993151011E-02 + progress = 0.009193 +RE_274 = 1.3942989563E-02 + progress = 0.003585 +RE_275 = 1.3989165391E-02 - progress =-0.003312 +RE_276 = 1.3733238646E-02 + progress = 0.018295 +RE_277 = 1.3596693867E-02 + progress = 0.009943 +RE_278 = 1.3593503067E-02 + progress = 0.000235 +RE_279 = 1.3585929774E-02 + progress = 0.000557 +RE_280 = 1.3591321020E-02 - progress =-0.000397 +RE_281 = 1.3604427969E-02 - progress =-0.000964 +RE_282 = 1.3534637782E-02 + progress = 0.005130 +RE_283 = 1.3488943086E-02 + progress = 0.003376 +RE_284 = 1.3460390471E-02 + progress = 0.002117 +RE_285 = 1.3431888367E-02 + progress = 0.002117 +RE_286 = 1.3432026891E-02 - progress =-0.000010 +RE_287 = 1.3385996259E-02 + progress = 0.003427 +RE_288 = 1.3348342370E-02 + progress = 0.002813 +RE_289 = 1.3387338805E-02 - progress =-0.002921 +RE_290 = 1.3419979129E-02 - progress =-0.002438 +RE_291 = 1.3399120761E-02 -+ progress = 0.001554 +RE_292 = 1.3234376896E-02 + progress = 0.012295 +RE_293 = 1.3088748387E-02 + progress = 0.011004 +RE_294 = 1.3017215165E-02 + progress = 0.005465 +RE_295 = 1.2965580418E-02 + progress = 0.003967 +RE_296 = 1.2895912771E-02 + progress = 0.005373 +RE_297 = 1.2896901135E-02 - progress =-0.000077 +RE_298 = 1.2888797087E-02 + progress = 0.000628 +RE_299 = 1.2662147894E-02 + progress = 0.017585 +RE_300 = 1.2308555888E-02 + progress = 0.027925 +RE_301 = 1.1472563958E-02 + progress = 0.067920 +RE_302 = 1.0177165062E-02 + progress = 0.112913 +RE_303 = 9.9348778966E-03 + progress = 0.023807 +RE_304 = 9.9066372945E-03 + progress = 0.002843 +RE_305 = 9.8155540736E-03 + progress = 0.009194 +RE_306 = 9.8144316892E-03 + progress = 0.000114 +RE_307 = 9.7711083786E-03 + progress = 0.004414 +RE_308 = 9.7197308493E-03 + progress = 0.005258 +RE_309 = 9.6331735078E-03 + progress = 0.008905 +RE_310 = 9.6271405292E-03 + progress = 0.000626 +RE_311 = 9.5687791197E-03 + progress = 0.006062 +RE_312 = 9.5376068184E-03 + progress = 0.003258 +RE_313 = 9.5486088275E-03 - progress =-0.001154 +RE_314 = 9.5562902470E-03 - progress =-0.000804 +RE_315 = 9.5486956326E-03 -+ progress = 0.000795 +RE_316 = 9.5441429901E-03 -+ progress = 0.000477 +RE_317 = 9.5500326916E-03 - progress =-0.000617 +RE_318 = 9.5259606839E-03 + progress = 0.002521 +RE_319 = 9.4806254470E-03 + progress = 0.004759 +RE_320 = 9.4747216219E-03 + progress = 0.000623 +RE_321 = 9.4810307539E-03 - progress =-0.000666 +RE_322 = 9.4638353981E-03 + progress = 0.001814 +RE_323 = 9.4407000263E-03 + progress = 0.002445 +RE_324 = 9.4232102508E-03 + progress = 0.001853 +RE_325 = 9.4188049153E-03 + progress = 0.000467 +RE_326 = 9.3697274643E-03 + progress = 0.005211 +RE_327 = 9.3703436877E-03 - progress =-0.000066 +RE_328 = 9.3734286851E-03 - progress =-0.000329 +RE_329 = 9.3781584722E-03 - progress =-0.000505 +RE_330 = 9.3843167462E-03 - progress =-0.000657 +RE_331 = 9.3964571326E-03 - progress =-0.001294 +RE_332 = 9.4040788125E-03 - progress =-0.000811 +RE_333 = 9.3512044256E-03 + progress = 0.005622 +RE_334 = 9.3508370871E-03 + progress = 0.000039 +RE_335 = 9.3753055449E-03 - progress =-0.002617 +RE_336 = 9.3866149493E-03 - progress =-0.001206 +RE_337 = 9.3692945761E-03 -+ progress = 0.001845 +RE_338 = 9.3607000062E-03 -+ progress = 0.000917 +RE_339 = 9.3492953941E-03 + progress = 0.001218 +RE_340 = 9.3365869652E-03 + progress = 0.001359 +RE_341 = 9.2989851586E-03 + progress = 0.004027 +RE_342 = 9.2792503684E-03 + progress = 0.002122 +RE_343 = 9.2889231622E-03 - progress =-0.001042 +RE_344 = 9.1074608953E-03 + progress = 0.019535 +RE_345 = 9.0415183671E-03 + progress = 0.007240 +RE_346 = 9.0229805947E-03 + progress = 0.002050 +RE_347 = 8.8067267014E-03 + progress = 0.023967 +RE_348 = 8.7907552462E-03 + progress = 0.001814 +RE_349 = 8.7390736233E-03 + progress = 0.005879 +RE_350 = 8.6844258927E-03 + progress = 0.006253 +RE_351 = 8.6407357280E-03 + progress = 0.005031 +RE_352 = 8.6188516490E-03 + progress = 0.002533 +RE_353 = 8.3624429688E-03 + progress = 0.029750 +RE_354 = 8.3039557167E-03 + progress = 0.006994 +RE_355 = 8.2582238515E-03 + progress = 0.005507 +RE_356 = 8.1101566299E-03 + progress = 0.017930 +RE_357 = 8.0988238310E-03 + progress = 0.001397 +RE_358 = 7.9008683614E-03 + progress = 0.024442 +RE_359 = 7.8995610711E-03 + progress = 0.000165 +RE_360 = 7.6551900842E-03 + progress = 0.030935 +RE_361 = 7.4023558820E-03 + progress = 0.033028 +RE_362 = 7.2273177252E-03 + progress = 0.023646 +RE_363 = 7.0166928013E-03 + progress = 0.029143 +RE_364 = 7.0114176035E-03 + progress = 0.000752 +RE_365 = 6.7999192130E-03 + progress = 0.030165 +RE_366 = 6.7463313961E-03 + progress = 0.007881 +RE_367 = 6.6188807430E-03 + progress = 0.018892 +RE_368 = 6.5753695013E-03 + progress = 0.006574 +RE_369 = 6.5708314106E-03 + progress = 0.000690 +RE_370 = 6.4397297729E-03 + progress = 0.019952 +RE_371 = 6.3915780210E-03 + progress = 0.007477 +RE_372 = 6.1775349012E-03 + progress = 0.033488 +RE_373 = 6.1239035058E-03 + progress = 0.008682 +RE_374 = 6.1175775466E-03 + progress = 0.001033 +RE_375 = 6.1231717102E-03 - progress =-0.000914 +RE_376 = 6.0369982698E-03 + progress = 0.014073 +RE_377 = 5.6339821435E-03 + progress = 0.066758 +RE_378 = 5.4219824602E-03 + progress = 0.037629 +RE_379 = 5.2896054756E-03 + progress = 0.024415 +RE_380 = 5.0911786531E-03 + progress = 0.037513 +RE_381 = 4.9316585610E-03 + progress = 0.031333 +RE_382 = 4.9316975134E-03 - progress =-0.000008 +RE_383 = 4.9289792436E-03 + progress = 0.000551 +RE_384 = 4.7970980733E-03 + progress = 0.026756 +RE_385 = 4.4666162186E-03 + progress = 0.068892 +RE_386 = 4.4490070088E-03 + progress = 0.003942 +RE_387 = 4.4330932067E-03 + progress = 0.003577 +RE_388 = 4.1711967592E-03 + progress = 0.059078 +RE_389 = 4.0811860508E-03 + progress = 0.021579 +RE_390 = 4.0416291707E-03 + progress = 0.009692 +RE_391 = 3.9066662274E-03 + progress = 0.033393 +RE_392 = 3.7749061367E-03 + progress = 0.033727 +RE_393 = 3.7676019425E-03 + progress = 0.001935 +RE_394 = 3.7399888466E-03 + progress = 0.007329 +RE_395 = 3.7084345549E-03 + progress = 0.008437 +RE_396 = 3.7367026278E-03 - progress =-0.007623 +RE_397 = 3.7565248296E-03 - progress =-0.005305 +RE_398 = 3.7799196546E-03 - progress =-0.006228 +RE_399 = 3.7821601230E-03 - progress =-0.000593 +RE_400 = 3.7922852299E-03 - progress =-0.002677 +RE_401 = 3.8166395330E-03 - progress =-0.006422 +RE_402 = 3.8388570098E-03 - progress =-0.005821 +RE_403 = 3.8332341563E-03 -+ progress = 0.001465 +RE_404 = 3.8168370917E-03 -+ progress = 0.004278 +RE_405 = 3.8044197025E-03 -+ progress = 0.003253 +RE_406 = 3.7662662370E-03 -+ progress = 0.010029 +RE_407 = 3.8029235686E-03 - progress =-0.009733 +RE_408 = 3.8464400484E-03 - progress =-0.011443 +RE_409 = 3.8838215201E-03 - progress =-0.009718 +RE_410 = 3.8687851338E-03 -+ progress = 0.003872 +RE_411 = 3.8858198764E-03 - progress =-0.004403 +RE_412 = 3.9245522194E-03 - progress =-0.009968 +RE_413 = 3.9953016170E-03 - progress =-0.018027 +RE_414 = 3.9302486385E-03 -+ progress = 0.016282 +RE_415 = 3.9495423687E-03 - progress =-0.004909 +RE_416 = 3.9847254124E-03 - progress =-0.008908 +RE_417 = 4.0458158280E-03 - progress =-0.015331 +RE_418 = 4.0879827699E-03 - progress =-0.010422 +RE_419 = 3.9902576799E-03 -+ progress = 0.023905 +RE_420 = 3.9537556039E-03 -+ progress = 0.009148 +RE_421 = 3.9054077550E-03 -+ progress = 0.012228 +RE_422 = 3.8257476192E-03 -+ progress = 0.020397 +RE_423 = 3.8100949053E-03 -+ progress = 0.004091 +RE_424 = 3.7789256697E-03 -+ progress = 0.008181 +RE_425 = 3.8100487194E-03 - progress =-0.008236 +RE_426 = 3.7530114961E-03 -+ progress = 0.014970 +RE_427 = 3.7418588518E-03 -+ progress = 0.002972 +RE_428 = 3.6971450058E-03 + progress = 0.011950 +RE_429 = 3.5708171043E-03 + progress = 0.034169 +RE_430 = 3.5424318308E-03 + progress = 0.007949 +RE_431 = 3.4787783313E-03 + progress = 0.017969 +RE_432 = 3.4021993057E-03 + progress = 0.022013 +RE_433 = 3.3114290626E-03 + progress = 0.026680 +RE_434 = 3.0472394953E-03 + progress = 0.079781 +RE_435 = 3.0121598898E-03 + progress = 0.011512 +RE_436 = 2.9185233977E-03 + progress = 0.031086 +RE_437 = 2.8850521347E-03 + progress = 0.011469 +RE_438 = 2.8165709506E-03 + progress = 0.023737 +RE_439 = 2.8207583263E-03 - progress =-0.001487 +RE_440 = 2.1619075575E-03 + progress = 0.233572 +RE_441 = 1.8259693352E-03 + progress = 0.155390 +RE_442 = 1.7517847875E-03 + progress = 0.040627 +RE_443 = 1.6894416742E-03 + progress = 0.035588 +RE_444 = 1.6762517472E-03 + progress = 0.007807 +RE_445 = 1.6716069645E-03 + progress = 0.002771 +RE_446 = 1.6728242661E-03 - progress =-0.000728 +RE_447 = 1.6707382871E-03 + progress = 0.001247 +RE_448 = 1.6692221669E-03 + progress = 0.000907 +RE_449 = 1.6670558611E-03 + progress = 0.001298 +RE_450 = 1.6673777167E-03 - progress =-0.000193 +RE_451 = 1.6691742729E-03 - progress =-0.001077 +RE_452 = 1.6590908381E-03 + progress = 0.006041 +RE_453 = 1.6566210855E-03 + progress = 0.001489 +RE_454 = 1.6477832352E-03 + progress = 0.005335 +RE_455 = 1.6465499414E-03 + progress = 0.000748 +RE_456 = 1.6419118376E-03 + progress = 0.002817 +RE_457 = 1.6379880394E-03 + progress = 0.002390 +RE_458 = 1.6361135667E-03 + progress = 0.001144 +RE_459 = 1.6294840242E-03 + progress = 0.004052 +RE_460 = 1.6258131098E-03 + progress = 0.002253 +RE_461 = 1.6236941378E-03 + progress = 0.001303 +RE_462 = 1.6149722723E-03 + progress = 0.005372 +RE_463 = 1.6139231618E-03 + progress = 0.000650 +RE_464 = 1.5959231549E-03 + progress = 0.011153 +RE_465 = 1.5576923812E-03 + progress = 0.023955 +RE_466 = 1.5496289444E-03 + progress = 0.005177 +RE_467 = 1.5212404396E-03 + progress = 0.018320 +RE_468 = 1.5061578172E-03 + progress = 0.009915 +RE_469 = 1.4903309811E-03 + progress = 0.010508 +RE_470 = 1.4635298522E-03 + progress = 0.017983 +RE_471 = 1.4526979625E-03 + progress = 0.007401 +RE_472 = 1.4409671433E-03 + progress = 0.008075 +RE_473 = 1.4324434705E-03 + progress = 0.005915 +RE_474 = 1.4322198570E-03 + progress = 0.000156 +RE_475 = 1.4220306602E-03 + progress = 0.007114 +RE_476 = 1.4113426168E-03 + progress = 0.007516 +RE_477 = 1.4076352365E-03 + progress = 0.002627 +RE_478 = 1.4062837977E-03 + progress = 0.000960 +RE_479 = 1.4055386839E-03 + progress = 0.000530 +RE_480 = 1.4028475151E-03 + progress = 0.001915 +RE_481 = 1.3876700407E-03 + progress = 0.010819 +RE_482 = 1.3385730368E-03 + progress = 0.035381 +RE_483 = 1.3357318216E-03 + progress = 0.002123 +RE_484 = 1.3223377869E-03 + progress = 0.010027 +RE_485 = 1.3187249322E-03 + progress = 0.002732 +RE_486 = 1.3150222360E-03 + progress = 0.002808 +RE_487 = 1.3037179199E-03 + progress = 0.008596 +RE_488 = 1.3049084605E-03 - progress =-0.000913 +RE_489 = 1.2920701528E-03 + progress = 0.009838 +RE_490 = 1.2913565100E-03 + progress = 0.000552 +RE_491 = 1.2919529416E-03 - progress =-0.000462 +RE_492 = 1.2905653112E-03 + progress = 0.001074 +RE_493 = 1.2825531044E-03 + progress = 0.006208 +RE_494 = 1.2830764281E-03 - progress =-0.000408 +RE_495 = 1.2851171158E-03 - progress =-0.001590 +RE_496 = 1.2592822714E-03 + progress = 0.020103 +RE_497 = 1.2386448652E-03 + progress = 0.016388 +RE_498 = 1.2103316354E-03 + progress = 0.022858 +RE_499 = 1.1908454078E-03 + progress = 0.016100 +RE_500 = 1.1759733124E-03 + progress = 0.012489 +RE_501 = 1.1463208498E-03 + progress = 0.025215 +RE_502 = 1.1387197388E-03 + progress = 0.006631 +RE_503 = 1.1243996182E-03 + progress = 0.012576 +RE_504 = 1.1134741782E-03 + progress = 0.009717 +RE_505 = 1.1038922679E-03 + progress = 0.008605 +RE_506 = 1.0971962615E-03 + progress = 0.006066 +RE_507 = 1.0934085676E-03 + progress = 0.003452 +RE_508 = 1.0857962329E-03 + progress = 0.006962 +RE_509 = 1.0819527756E-03 + progress = 0.003540 +RE_510 = 1.0588538943E-03 + progress = 0.021349 +RE_511 = 1.0533037180E-03 + progress = 0.005242 +RE_512 = 1.0484171080E-03 + progress = 0.004639 +RE_513 = 1.0452820383E-03 + progress = 0.002990 +RE_514 = 1.0402842682E-03 + progress = 0.004781 +RE_515 = 1.0351742870E-03 + progress = 0.004912 +RE_516 = 1.0108441968E-03 + progress = 0.023503 +RE_517 = 9.7881406099E-04 + progress = 0.031687 +RE_518 = 9.7054371737E-04 + progress = 0.008449 +RE_519 = 9.5689859929E-04 + progress = 0.014059 +RE_520 = 9.1391200005E-04 + progress = 0.044923 +RE_521 = 8.9366806657E-04 + progress = 0.022151 +RE_522 = 8.7148823612E-04 + progress = 0.024819 +RE_523 = 8.6721744959E-04 + progress = 0.004901 +RE_524 = 8.5536154438E-04 + progress = 0.013671 +RE_525 = 8.3882355068E-04 + progress = 0.019335 +RE_526 = 8.1077918526E-04 + progress = 0.033433 +RE_527 = 8.1186234084E-04 - progress =-0.001336 +RE_528 = 8.1129022947E-04 -+ progress = 0.000705 +RE_529 = 8.1302318842E-04 - progress =-0.002136 +RE_530 = 8.0975825804E-04 + progress = 0.004016 +RE_531 = 8.0656821609E-04 + progress = 0.003939 +RE_532 = 8.0296006763E-04 + progress = 0.004473 +RE_533 = 8.0096135581E-04 + progress = 0.002489 +RE_534 = 8.0116838658E-04 - progress =-0.000258 +RE_535 = 8.0009947461E-04 + progress = 0.001334 +RE_536 = 7.5662129196E-04 + progress = 0.054341 +RE_537 = 7.5103699737E-04 + progress = 0.007381 +RE_538 = 6.6924244798E-04 + progress = 0.108909 +RE_539 = 6.5877967099E-04 + progress = 0.015634 +RE_540 = 6.5471271130E-04 + progress = 0.006173 +RE_541 = 5.4764555742E-04 + progress = 0.163533 +RE_542 = 5.1089845579E-04 + progress = 0.067100 +RE_543 = 4.7374231188E-04 + progress = 0.072727 +RE_544 = 4.6708077900E-04 + progress = 0.014062 +RE_545 = 4.4536870549E-04 + progress = 0.046485 +RE_546 = 4.4121309196E-04 + progress = 0.009331 +RE_547 = 4.3086035893E-04 + progress = 0.023464 +RE_548 = 4.1890512021E-04 + progress = 0.027747 +RE_549 = 4.2013070522E-04 - progress =-0.002926 +RE_550 = 4.0230978494E-04 + progress = 0.042418 +RE_551 = 3.8956833362E-04 + progress = 0.031671 +RE_552 = 3.8987798095E-04 - progress =-0.000795 +RE_553 = 3.9165972577E-04 - progress =-0.004570 +RE_554 = 3.9362411243E-04 - progress =-0.005016 +RE_555 = 3.9410977608E-04 - progress =-0.001234 +RE_556 = 3.9357219740E-04 -+ progress = 0.001364 +RE_557 = 3.9315914478E-04 -+ progress = 0.001049 +RE_558 = 3.9618263020E-04 - progress =-0.007690 +RE_559 = 3.8847847061E-04 + progress = 0.019446 +RE_560 = 3.6938723515E-04 + progress = 0.049144 +RE_561 = 3.6565799615E-04 + progress = 0.010096 +RE_562 = 3.6303956127E-04 + progress = 0.007161 +RE_563 = 3.6045565614E-04 + progress = 0.007117 +RE_564 = 3.5105744943E-04 + progress = 0.026073 +RE_565 = 3.2396626712E-04 + progress = 0.077170 +RE_566 = 3.2299765987E-04 + progress = 0.002990 +RE_567 = 3.1200492031E-04 + progress = 0.034033 +RE_568 = 3.1072204745E-04 + progress = 0.004112 +RE_569 = 3.0955520479E-04 + progress = 0.003755 +RE_570 = 3.0659420927E-04 + progress = 0.009565 +RE_571 = 3.0715284994E-04 - progress =-0.001822 +RE_572 = 3.1047862545E-04 - progress =-0.010828 +RE_573 = 3.1307776677E-04 - progress =-0.008371 +RE_574 = 3.1569033987E-04 - progress =-0.008345 +RE_575 = 3.1721499626E-04 - progress =-0.004830 +RE_576 = 3.1879712487E-04 - progress =-0.004988 +RE_577 = 3.1988549988E-04 - progress =-0.003414 +RE_578 = 3.2234758812E-04 - progress =-0.007697 +RE_579 = 3.2270201855E-04 - progress =-0.001100 +RE_580 = 3.2009448651E-04 -+ progress = 0.008080 +RE_581 = 3.2304334829E-04 - progress =-0.009212 +RE_582 = 3.2206446388E-04 -+ progress = 0.003030 +RE_583 = 3.1811027000E-04 -+ progress = 0.012278 +RE_584 = 3.1496842010E-04 -+ progress = 0.009877 +RE_585 = 3.0202440270E-04 + progress = 0.041096 +RE_586 = 2.9655400944E-04 + progress = 0.018112 +RE_587 = 2.9375754043E-04 + progress = 0.009430 +RE_588 = 2.8628006782E-04 + progress = 0.025455 +RE_589 = 2.7956701915E-04 + progress = 0.023449 +RE_590 = 2.7519629924E-04 + progress = 0.015634 +RE_591 = 2.7429567608E-04 + progress = 0.003273 +RE_592 = 2.7496811882E-04 - progress =-0.002452 +RE_593 = 2.7580154050E-04 - progress =-0.003031 +RE_594 = 2.7393796926E-04 + progress = 0.006757 +RE_595 = 2.7265133393E-04 + progress = 0.004697 +RE_596 = 2.6802863723E-04 + progress = 0.016955 +RE_597 = 2.6068134468E-04 + progress = 0.027412 +RE_598 = 2.6037202465E-04 + progress = 0.001187 +RE_599 = 2.5973086151E-04 + progress = 0.002462 +RE_600 = 2.5770362240E-04 + progress = 0.007805 +RE_601 = 2.5362325731E-04 + progress = 0.015834 +RE_602 = 2.5303794774E-04 + progress = 0.002308 +RE_603 = 2.5167154495E-04 + progress = 0.005400 +RE_604 = 2.4853170793E-04 + progress = 0.012476 +RE_605 = 2.4484136313E-04 + progress = 0.014849 +RE_606 = 2.4190852975E-04 + progress = 0.011979 +RE_607 = 2.4102300626E-04 + progress = 0.003661 +RE_608 = 2.4046519367E-04 + progress = 0.002314 +RE_609 = 2.4013635211E-04 + progress = 0.001368 +RE_610 = 2.3896058201E-04 + progress = 0.004896 +RE_611 = 2.3821141547E-04 + progress = 0.003135 +RE_612 = 2.3935473280E-04 - progress =-0.004800 +RE_613 = 2.3344444594E-04 + progress = 0.024693 +RE_614 = 2.2879060752E-04 + progress = 0.019936 +RE_615 = 2.2166029577E-04 + progress = 0.031165 +RE_616 = 2.1865654019E-04 + progress = 0.013551 +RE_617 = 2.1976142528E-04 - progress =-0.005053 +RE_618 = 2.2207540453E-04 - progress =-0.010530 +RE_619 = 2.2319077639E-04 - progress =-0.005022 +RE_620 = 2.2476853887E-04 - progress =-0.007069 +RE_621 = 2.2677179017E-04 - progress =-0.008913 +RE_622 = 2.3045620746E-04 - progress =-0.016247 +RE_623 = 2.2463899300E-04 -+ progress = 0.025242 +RE_624 = 2.0251006068E-04 + progress = 0.098509 +RE_625 = 1.8433237441E-04 + progress = 0.089762 +RE_626 = 1.7911938315E-04 + progress = 0.028280 +RE_627 = 1.6177205730E-04 + progress = 0.096848 +RE_628 = 1.5925482696E-04 + progress = 0.015560 +RE_629 = 1.5879923828E-04 + progress = 0.002861 +RE_630 = 1.5588314539E-04 + progress = 0.018363 +RE_631 = 1.5547201963E-04 + progress = 0.002637 +RE_632 = 1.5482116903E-04 + progress = 0.004186 +RE_633 = 1.4785301385E-04 + progress = 0.045008 +RE_634 = 1.4460295900E-04 + progress = 0.021982 +RE_635 = 1.3476235525E-04 + progress = 0.068053 +RE_636 = 1.3064064503E-04 + progress = 0.030585 +RE_637 = 1.3177833683E-04 - progress =-0.008709 +RE_638 = 1.3290479217E-04 - progress =-0.008548 +RE_639 = 1.3362188390E-04 - progress =-0.005396 +RE_640 = 1.3195637270E-04 -+ progress = 0.012464 +RE_641 = 1.3140986971E-04 -+ progress = 0.004142 +RE_642 = 1.3242865882E-04 - progress =-0.007753 +RE_643 = 1.3129895981E-04 -+ progress = 0.008531 +RE_644 = 1.2889562211E-04 + progress = 0.018304 +RE_645 = 1.2855241719E-04 + progress = 0.002663 +RE_646 = 1.2534197000E-04 + progress = 0.024974 +RE_647 = 1.2269051005E-04 + progress = 0.021154 +RE_648 = 1.1967817421E-04 + progress = 0.024552 +RE_649 = 1.1939746841E-04 + progress = 0.002346 +RE_650 = 1.1971455828E-04 - progress =-0.002656 +RE_651 = 1.1906741008E-04 + progress = 0.005406 +RE_652 = 1.1908733277E-04 - progress =-0.000167 +RE_653 = 1.1724738159E-04 + progress = 0.015450 +RE_654 = 1.1594338281E-04 + progress = 0.011122 +RE_655 = 1.1489011025E-04 + progress = 0.009084 +RE_656 = 1.1447146806E-04 + progress = 0.003644 +RE_657 = 1.1322980775E-04 + progress = 0.010847 +RE_658 = 1.1254515837E-04 + progress = 0.006047 +RE_659 = 1.0992836571E-04 + progress = 0.023251 +RE_660 = 1.0952103199E-04 + progress = 0.003705 +RE_661 = 1.0822788768E-04 + progress = 0.011807 +RE_662 = 1.0806070947E-04 + progress = 0.001545 +RE_663 = 1.0678879769E-04 + progress = 0.011770 +RE_664 = 1.0478178863E-04 + progress = 0.018794 +RE_665 = 1.0472387613E-04 + progress = 0.000553 +RE_666 = 1.0456527944E-04 + progress = 0.001514 +RE_667 = 1.0411035424E-04 + progress = 0.004351 +RE_668 = 1.0319047107E-04 + progress = 0.008836 +RE_669 = 1.0172829134E-04 + progress = 0.014170 +RE_670 = 1.0099446053E-04 + progress = 0.007214 +RE_671 = 1.0134664897E-04 - progress =-0.003487 +RE_672 = 1.0072420859E-04 + progress = 0.006142 +RE_673 = 9.8547677778E-05 + progress = 0.021609 +RE_674 = 9.7010194320E-05 + progress = 0.015601 +RE_675 = 9.3033312212E-05 + progress = 0.040994 +RE_676 = 9.2050765422E-05 + progress = 0.010561 +RE_677 = 9.2349134409E-05 - progress =-0.003241 +RE_678 = 9.2816714291E-05 - progress =-0.005063 +RE_679 = 9.2931337829E-05 - progress =-0.001235 +RE_680 = 9.1204904347E-05 + progress = 0.018578 +RE_681 = 8.9767960441E-05 + progress = 0.015755 +RE_682 = 9.0253404673E-05 - progress =-0.005408 +RE_683 = 8.9904858285E-05 -+ progress = 0.003862 +RE_684 = 9.0077429522E-05 - progress =-0.001919 +RE_685 = 8.9801183949E-05 -+ progress = 0.003067 +RE_686 = 8.9821017428E-05 - progress =-0.000221 +RE_687 = 8.9541929866E-05 + progress = 0.003107 +RE_688 = 8.7138780284E-05 + progress = 0.026838 +RE_689 = 8.5320552006E-05 + progress = 0.020866 +RE_690 = 8.3636406284E-05 + progress = 0.019739 +RE_691 = 8.2876658508E-05 + progress = 0.009084 +RE_692 = 8.1701069384E-05 + progress = 0.014185 +RE_693 = 8.0987118871E-05 + progress = 0.008739 +RE_694 = 8.0555679231E-05 + progress = 0.005327 +RE_695 = 8.0358746353E-05 + progress = 0.002445 +RE_696 = 8.0006021994E-05 + progress = 0.004389 +RE_697 = 7.9922058984E-05 + progress = 0.001049 +RE_698 = 7.8427465779E-05 + progress = 0.018701 +RE_699 = 7.7121930990E-05 + progress = 0.016646 +RE_700 = 7.7110551042E-05 + progress = 0.000148 +RE_701 = 7.6941006322E-05 + progress = 0.002199 +RE_702 = 7.5116509845E-05 + progress = 0.023713 +RE_703 = 7.1534930643E-05 + progress = 0.047680 +RE_704 = 6.8361595021E-05 + progress = 0.044361 +RE_705 = 6.8365379107E-05 - progress =-0.000055 +RE_706 = 6.7010296309E-05 + progress = 0.019821 +RE_707 = 6.6454147838E-05 + progress = 0.008299 +RE_708 = 6.5729904744E-05 + progress = 0.010898 +RE_709 = 6.5406969540E-05 + progress = 0.004913 +RE_710 = 6.5001760838E-05 + progress = 0.006195 +RE_711 = 6.4716719657E-05 + progress = 0.004385 +RE_712 = 6.4500124340E-05 + progress = 0.003347 +RE_713 = 6.4540650301E-05 - progress =-0.000628 +RE_714 = 6.4528730910E-05 -+ progress = 0.000185 +RE_715 = 6.3650585579E-05 + progress = 0.013609 +RE_716 = 6.3613708364E-05 + progress = 0.000579 +RE_717 = 6.2900065139E-05 + progress = 0.011218 +RE_718 = 6.2231107916E-05 + progress = 0.010635 +RE_719 = 6.1809310144E-05 + progress = 0.006778 +RE_720 = 6.0961639075E-05 + progress = 0.013714 +RE_721 = 6.0677613528E-05 + progress = 0.004659 +RE_722 = 5.9990447112E-05 + progress = 0.011325 +RE_723 = 5.9306365062E-05 + progress = 0.011403 +RE_724 = 5.9101865552E-05 + progress = 0.003448 +RE_725 = 5.9035651542E-05 + progress = 0.001120 +RE_726 = 5.8968721761E-05 + progress = 0.001134 +RE_727 = 5.8479296005E-05 + progress = 0.008300 +RE_728 = 5.8351499157E-05 + progress = 0.002185 +RE_729 = 5.7748328890E-05 + progress = 0.010337 +RE_730 = 5.7486195671E-05 + progress = 0.004539 +RE_731 = 5.7468434935E-05 + progress = 0.000309 +RE_732 = 5.7268924789E-05 + progress = 0.003472 +RE_733 = 5.7072583132E-05 + progress = 0.003428 +RE_734 = 5.6972726887E-05 + progress = 0.001750 +RE_735 = 5.6852093554E-05 + progress = 0.002117 +RE_736 = 5.6589858283E-05 + progress = 0.004613 +RE_737 = 5.5730235893E-05 + progress = 0.015190 +RE_738 = 5.4982472015E-05 + progress = 0.013418 +RE_739 = 5.4510983656E-05 + progress = 0.008575 +RE_740 = 5.3786308825E-05 + progress = 0.013294 +RE_741 = 5.0446242054E-05 + progress = 0.062099 +RE_742 = 4.8398599097E-05 + progress = 0.040591 +RE_743 = 4.8117950659E-05 + progress = 0.005799 +RE_744 = 4.7351662446E-05 + progress = 0.015925 +RE_745 = 4.7286128003E-05 + progress = 0.001384 +RE_746 = 4.7025098213E-05 + progress = 0.005520 +RE_747 = 4.6847598537E-05 + progress = 0.003775 +RE_748 = 4.6742311425E-05 + progress = 0.002247 +RE_749 = 4.6373412596E-05 + progress = 0.007892 +RE_750 = 4.6049868005E-05 + progress = 0.006977 +RE_751 = 4.6055338450E-05 - progress =-0.000119 +RE_752 = 4.6069427809E-05 - progress =-0.000306 +RE_753 = 4.4904097264E-05 + progress = 0.025295 +RE_754 = 4.4190226302E-05 + progress = 0.015898 +RE_755 = 4.3911574320E-05 + progress = 0.006306 +RE_756 = 4.4089600796E-05 - progress =-0.004054 +RE_757 = 4.3294795897E-05 + progress = 0.018027 +RE_758 = 4.2908193153E-05 + progress = 0.008930 +RE_759 = 4.2714150598E-05 + progress = 0.004522 +RE_760 = 4.2702001148E-05 + progress = 0.000284 +RE_761 = 4.2815677391E-05 - progress =-0.002662 +RE_762 = 4.2043302075E-05 + progress = 0.018040 +RE_763 = 4.1700497253E-05 + progress = 0.008154 +RE_764 = 4.1437395360E-05 + progress = 0.006309 +RE_765 = 4.1102571167E-05 + progress = 0.008080 +RE_766 = 4.0682935046E-05 + progress = 0.010209 +RE_767 = 4.0739799288E-05 - progress =-0.001398 +RE_768 = 3.9972189030E-05 + progress = 0.018842 +RE_769 = 3.8873216911E-05 + progress = 0.027493 +RE_770 = 3.8832649778E-05 + progress = 0.001044 +RE_771 = 3.8489439323E-05 + progress = 0.008838 +RE_772 = 3.7936424414E-05 + progress = 0.014368 +RE_773 = 3.8478748875E-05 - progress =-0.014296 +RE_774 = 3.7884047331E-05 + progress = 0.015455 +RE_775 = 3.6464164215E-05 + progress = 0.037480 +RE_776 = 3.6954045891E-05 - progress =-0.013435 +RE_777 = 3.6332464748E-05 + progress = 0.016820 +RE_778 = 3.6357620664E-05 - progress =-0.000692 +RE_779 = 3.5955264749E-05 + progress = 0.011067 +RE_780 = 3.6034533992E-05 - progress =-0.002205 +RE_781 = 3.5542943246E-05 + progress = 0.013642 +RE_782 = 3.5447382356E-05 + progress = 0.002689 +RE_783 = 3.4878929150E-05 + progress = 0.016037 +RE_784 = 3.4290113759E-05 + progress = 0.016882 +RE_785 = 3.4378186808E-05 - progress =-0.002568 +RE_786 = 3.4542562655E-05 - progress =-0.004781 +RE_787 = 3.4908716423E-05 - progress =-0.010600 +RE_788 = 3.4996001916E-05 - progress =-0.002500 +RE_789 = 3.5118646744E-05 - progress =-0.003505 +RE_790 = 3.5000938558E-05 -+ progress = 0.003352 +RE_791 = 3.4950637889E-05 -+ progress = 0.001437 +RE_792 = 3.4314671346E-05 -+ progress = 0.018196 +RE_793 = 3.3564473942E-05 + progress = 0.021862 +RE_794 = 3.2387164412E-05 + progress = 0.035076 +RE_795 = 3.0651804049E-05 + progress = 0.053582 +RE_796 = 2.9681678227E-05 + progress = 0.031650 +RE_797 = 2.9124564318E-05 + progress = 0.018770 +RE_798 = 2.6051490103E-05 + progress = 0.105515 +RE_799 = 2.5065132615E-05 + progress = 0.037862 +RE_800 = 2.4967449470E-05 + progress = 0.003897 +RE_801 = 2.3570679201E-05 + progress = 0.055944 +RE_802 = 2.2432973164E-05 + progress = 0.048268 +RE_803 = 2.1654180647E-05 + progress = 0.034716 +RE_804 = 2.1226953372E-05 + progress = 0.019730 +RE_805 = 2.0749146987E-05 + progress = 0.022509 +RE_806 = 2.0387836633E-05 + progress = 0.017413 +RE_807 = 2.0176034782E-05 + progress = 0.010389 +RE_808 = 2.0102162770E-05 + progress = 0.003661 +RE_809 = 2.0087167430E-05 + progress = 0.000746 +RE_810 = 2.0073945996E-05 + progress = 0.000658 +RE_811 = 2.0084521186E-05 - progress =-0.000527 +RE_812 = 2.0066299133E-05 + progress = 0.000907 +RE_813 = 2.0101960288E-05 - progress =-0.001777 +RE_814 = 2.0139418931E-05 - progress =-0.001863 +RE_815 = 2.0145634844E-05 - progress =-0.000309 +RE_816 = 2.0161702355E-05 - progress =-0.000798 +RE_817 = 2.0128013103E-05 -+ progress = 0.001671 +RE_818 = 2.0125455438E-05 -+ progress = 0.000127 +RE_819 = 2.0122859692E-05 -+ progress = 0.000129 +RE_820 = 2.0123010887E-05 - progress =-0.000008 +RE_821 = 1.9965565594E-05 + progress = 0.007824 +RE_822 = 1.9879543294E-05 + progress = 0.004309 +RE_823 = 1.9804202267E-05 + progress = 0.003790 +RE_824 = 1.9393320784E-05 + progress = 0.020747 +RE_825 = 1.9388861636E-05 + progress = 0.000230 +RE_826 = 1.9320388961E-05 + progress = 0.003532 +RE_827 = 1.9046603394E-05 + progress = 0.014171 +RE_828 = 1.8921231591E-05 + progress = 0.006582 +RE_829 = 1.8850532222E-05 + progress = 0.003737 +RE_830 = 1.8705571079E-05 + progress = 0.007690 +RE_831 = 1.8647180985E-05 + progress = 0.003122 +RE_832 = 1.8182306547E-05 + progress = 0.024930 +RE_833 = 1.7825722659E-05 + progress = 0.019612 +RE_834 = 1.7750896687E-05 + progress = 0.004198 +RE_835 = 1.7607248205E-05 + progress = 0.008092 +RE_836 = 1.7468315631E-05 + progress = 0.007891 +RE_837 = 1.7275032093E-05 + progress = 0.011065 +RE_838 = 1.7271790548E-05 + progress = 0.000188 +RE_839 = 1.6841578226E-05 + progress = 0.024908 +RE_840 = 1.6777531743E-05 + progress = 0.003803 +RE_841 = 1.6701352165E-05 + progress = 0.004541 +RE_842 = 1.6521254949E-05 + progress = 0.010783 +RE_843 = 1.6422207420E-05 + progress = 0.005995 +RE_844 = 1.6293811041E-05 + progress = 0.007818 +RE_845 = 1.6263790609E-05 + progress = 0.001842 +RE_846 = 1.6197222631E-05 + progress = 0.004093 +RE_847 = 1.6161026067E-05 + progress = 0.002235 +RE_848 = 1.6142943666E-05 + progress = 0.001119 +RE_849 = 1.6120841260E-05 + progress = 0.001369 +RE_850 = 1.6030368112E-05 + progress = 0.005612 +RE_851 = 1.5961967734E-05 + progress = 0.004267 +RE_852 = 1.5837280861E-05 + progress = 0.007811 +RE_853 = 1.5748952172E-05 + progress = 0.005577 +RE_854 = 1.5683587043E-05 + progress = 0.004150 +RE_855 = 1.5524831536E-05 + progress = 0.010122 +RE_856 = 1.5321283603E-05 + progress = 0.013111 +RE_857 = 1.5275466794E-05 + progress = 0.002990 +RE_858 = 1.5207099749E-05 + progress = 0.004476 +RE_859 = 1.5160999545E-05 + progress = 0.003031 +RE_860 = 1.5050737428E-05 + progress = 0.007273 +RE_861 = 1.4866523292E-05 + progress = 0.012240 +RE_862 = 1.4594243986E-05 + progress = 0.018315 +RE_863 = 1.4389408009E-05 + progress = 0.014035 +RE_864 = 1.4294530260E-05 + progress = 0.006594 +RE_865 = 1.4245861031E-05 + progress = 0.003405 +RE_866 = 1.4181346537E-05 + progress = 0.004529 +RE_867 = 1.4096640782E-05 + progress = 0.005973 +RE_868 = 1.3854145265E-05 + progress = 0.017202 +RE_869 = 1.3611676391E-05 + progress = 0.017502 +RE_870 = 1.3548320512E-05 + progress = 0.004655 +RE_871 = 1.3488159053E-05 + progress = 0.004441 +RE_872 = 1.3406234976E-05 + progress = 0.006074 +RE_873 = 1.3357253575E-05 + progress = 0.003654 +RE_874 = 1.3335847965E-05 + progress = 0.001603 +RE_875 = 1.3315052273E-05 + progress = 0.001559 +RE_876 = 1.3290785434E-05 + progress = 0.001823 +RE_877 = 1.3263792793E-05 + progress = 0.002031 +RE_878 = 1.3144111647E-05 + progress = 0.009023 +RE_879 = 1.3102187954E-05 + progress = 0.003190 +RE_880 = 1.3108080690E-05 - progress =-0.000450 +RE_881 = 1.2876412628E-05 + progress = 0.017674 +RE_882 = 1.2874173304E-05 + progress = 0.000174 +RE_883 = 1.2763400040E-05 + progress = 0.008604 +RE_884 = 1.2507821352E-05 + progress = 0.020024 +RE_885 = 1.2390602834E-05 + progress = 0.009372 +RE_886 = 1.2316792883E-05 + progress = 0.005957 +RE_887 = 1.2236287025E-05 + progress = 0.006536 +RE_888 = 1.2076595138E-05 + progress = 0.013051 +RE_889 = 1.1964236458E-05 + progress = 0.009304 +RE_890 = 1.1817727647E-05 + progress = 0.012246 +RE_891 = 1.1604333384E-05 + progress = 0.018057 +RE_892 = 1.1462762729E-05 + progress = 0.012200 +RE_893 = 1.1402078264E-05 + progress = 0.005294 +RE_894 = 1.1098275018E-05 + progress = 0.026645 +RE_895 = 1.0842223125E-05 + progress = 0.023071 +RE_896 = 1.0441750417E-05 + progress = 0.036936 +RE_897 = 1.0166581763E-05 + progress = 0.026353 +RE_898 = 1.0129733553E-05 + progress = 0.003624 +RE_899 = 1.0140933177E-05 - progress =-0.001106 +RE_900 = 1.0168812491E-05 - progress =-0.002749 +RE_901 = 1.0128223907E-05 + progress = 0.003991 +RE_902 = 9.6964820469E-06 + progress = 0.042628 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 902 +Total number of matrix-vector products: 902 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 2.2665 +--Everything below is processor times-- +Total time: 2.2477 + Initialization time: 0.0368 + init interaction: 0.0000 + init Dmatrix: 0.0072 + FFT setup: 0.0288 + make particle: 0.0002 + Internal fields: 2.2104 + one solution: 2.2104 + matvec products: 2.1438 + incident beam: 0.0009 + init solver: 0.0032 + one iteration: 0.0017 + matvec products: 0.0017 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.12/CrossSec-Y new file mode 100644 index 00000000..612f304d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.184818733e-24 +Qext = 6.558593723e-29 +Cabs = 8.294231417e-25 +Qabs = 4.591292541e-29 +Cenh = 1.1848187330E-24 +Crad = 3.5539559128E-25 + +EELS and Cathodoluminescence + +Peels = 2.7345264187E-03 +Pcl = 8.2024246105E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.12/log new file mode 100644 index 00000000..d87c47b8 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.12/log @@ -0,0 +1,800 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.12 -grid 13 -lambda 397.38525135772835 -m 0.05 2.07 ' +lambda: 397.3852514 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 0.05+2.07i +Dipoles/lambda: 34.4401 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.19898508 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:844.8463811+43.3616259i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8881334112E-01 + progress = 0.211187 +RE_002 = 7.0509037518E-01 + progress = 0.106138 +RE_003 = 6.9520712113E-01 + progress = 0.014017 +RE_004 = 7.0429462948E-01 - progress =-0.013072 +RE_005 = 7.1551734064E-01 - progress =-0.015935 +RE_006 = 7.0721772500E-01 -+ progress = 0.011599 +RE_007 = 6.8054442359E-01 + progress = 0.037716 +RE_008 = 6.3447143626E-01 + progress = 0.067700 +RE_009 = 6.0659244203E-01 + progress = 0.043941 +RE_010 = 5.0991805387E-01 + progress = 0.159373 +RE_011 = 4.7803183725E-01 + progress = 0.062532 +RE_012 = 4.6404476707E-01 + progress = 0.029260 +RE_013 = 4.4512522512E-01 + progress = 0.040771 +RE_014 = 4.2869202383E-01 + progress = 0.036918 +RE_015 = 4.2243189670E-01 + progress = 0.014603 +RE_016 = 4.0984344257E-01 + progress = 0.029800 +RE_017 = 3.5166685119E-01 + progress = 0.141948 +RE_018 = 3.4265438541E-01 + progress = 0.025628 +RE_019 = 3.3509797062E-01 + progress = 0.022053 +RE_020 = 3.2601274771E-01 + progress = 0.027112 +RE_021 = 3.2574207230E-01 + progress = 0.000830 +RE_022 = 3.2907391763E-01 - progress =-0.010228 +RE_023 = 3.1562497393E-01 + progress = 0.040869 +RE_024 = 3.0563449445E-01 + progress = 0.031653 +RE_025 = 2.9176637012E-01 + progress = 0.045375 +RE_026 = 2.6863842479E-01 + progress = 0.079269 +RE_027 = 2.6411180309E-01 + progress = 0.016850 +RE_028 = 2.5913197788E-01 + progress = 0.018855 +RE_029 = 2.5879789506E-01 + progress = 0.001289 +RE_030 = 2.5585626865E-01 + progress = 0.011367 +RE_031 = 2.5456534550E-01 + progress = 0.005046 +RE_032 = 2.4735805230E-01 + progress = 0.028312 +RE_033 = 2.2380240202E-01 + progress = 0.095229 +RE_034 = 2.1587372466E-01 + progress = 0.035427 +RE_035 = 2.1212428565E-01 + progress = 0.017369 +RE_036 = 2.0852175850E-01 + progress = 0.016983 +RE_037 = 2.0368399880E-01 + progress = 0.023200 +RE_038 = 2.0119753130E-01 + progress = 0.012207 +RE_039 = 1.9626031891E-01 + progress = 0.024539 +RE_040 = 1.9428084980E-01 + progress = 0.010086 +RE_041 = 1.9156777530E-01 + progress = 0.013965 +RE_042 = 1.9114514965E-01 + progress = 0.002206 +RE_043 = 1.8803654306E-01 + progress = 0.016263 +RE_044 = 1.8060897661E-01 + progress = 0.039501 +RE_045 = 1.7794088347E-01 + progress = 0.014773 +RE_046 = 1.7173380827E-01 + progress = 0.034883 +RE_047 = 1.7024725324E-01 + progress = 0.008656 +RE_048 = 1.6763902131E-01 + progress = 0.015320 +RE_049 = 1.6437639260E-01 + progress = 0.019462 +RE_050 = 1.6081498942E-01 + progress = 0.021666 +RE_051 = 1.5929243539E-01 + progress = 0.009468 +RE_052 = 1.5902706172E-01 + progress = 0.001666 +RE_053 = 1.5947305731E-01 - progress =-0.002805 +RE_054 = 1.5978252022E-01 - progress =-0.001941 +RE_055 = 1.6011140411E-01 - progress =-0.002058 +RE_056 = 1.5988274580E-01 -+ progress = 0.001428 +RE_057 = 1.5785742212E-01 + progress = 0.012668 +RE_058 = 1.5634993478E-01 + progress = 0.009550 +RE_059 = 1.5636314812E-01 - progress =-0.000085 +RE_060 = 1.5624411785E-01 + progress = 0.000761 +RE_061 = 1.5669800418E-01 - progress =-0.002905 +RE_062 = 1.5708304644E-01 - progress =-0.002457 +RE_063 = 1.5679493690E-01 -+ progress = 0.001834 +RE_064 = 1.5710051523E-01 - progress =-0.001949 +RE_065 = 1.5678498228E-01 -+ progress = 0.002008 +RE_066 = 1.5638666857E-01 -+ progress = 0.002541 +RE_067 = 1.5616131707E-01 + progress = 0.001441 +RE_068 = 1.5594090769E-01 + progress = 0.001411 +RE_069 = 1.5579841269E-01 + progress = 0.000914 +RE_070 = 1.5585014612E-01 - progress =-0.000332 +RE_071 = 1.5525106837E-01 + progress = 0.003844 +RE_072 = 1.5475752218E-01 + progress = 0.003179 +RE_073 = 1.5442123273E-01 + progress = 0.002173 +RE_074 = 1.5344101991E-01 + progress = 0.006348 +RE_075 = 1.5316806328E-01 + progress = 0.001779 +RE_076 = 1.5351334760E-01 - progress =-0.002254 +RE_077 = 1.5386717668E-01 - progress =-0.002305 +RE_078 = 1.5330780616E-01 -+ progress = 0.003635 +RE_079 = 1.5290251738E-01 + progress = 0.002644 +RE_080 = 1.5300604080E-01 - progress =-0.000677 +RE_081 = 1.5359295590E-01 - progress =-0.003836 +RE_082 = 1.5430172769E-01 - progress =-0.004615 +RE_083 = 1.5466334094E-01 - progress =-0.002344 +RE_084 = 1.5529440889E-01 - progress =-0.004080 +RE_085 = 1.5615881142E-01 - progress =-0.005566 +RE_086 = 1.5576855276E-01 -+ progress = 0.002499 +RE_087 = 1.5602149980E-01 - progress =-0.001624 +RE_088 = 1.5623876640E-01 - progress =-0.001393 +RE_089 = 1.5708684507E-01 - progress =-0.005428 +RE_090 = 1.5785345079E-01 - progress =-0.004880 +RE_091 = 1.5795803399E-01 - progress =-0.000663 +RE_092 = 1.5817675716E-01 - progress =-0.001385 +RE_093 = 1.5832731240E-01 - progress =-0.000952 +RE_094 = 1.5847710478E-01 - progress =-0.000946 +RE_095 = 1.5875396948E-01 - progress =-0.001747 +RE_096 = 1.5883903996E-01 - progress =-0.000536 +RE_097 = 1.5876376127E-01 -+ progress = 0.000474 +RE_098 = 1.5876308963E-01 -+ progress = 0.000004 +RE_099 = 1.5876784258E-01 - progress =-0.000030 +RE_100 = 1.5871479061E-01 -+ progress = 0.000334 +RE_101 = 1.5871500302E-01 - progress =-0.000001 +RE_102 = 1.5862453698E-01 -+ progress = 0.000570 +RE_103 = 1.5852526855E-01 -+ progress = 0.000626 +RE_104 = 1.5851986705E-01 -+ progress = 0.000034 +RE_105 = 1.5823971813E-01 -+ progress = 0.001767 +RE_106 = 1.5810757639E-01 -+ progress = 0.000835 +RE_107 = 1.5795679900E-01 -+ progress = 0.000954 +RE_108 = 1.5782246552E-01 -+ progress = 0.000850 +RE_109 = 1.5775684078E-01 -+ progress = 0.000416 +RE_110 = 1.5742095363E-01 -+ progress = 0.002129 +RE_111 = 1.5727443454E-01 -+ progress = 0.000931 +RE_112 = 1.5714364071E-01 -+ progress = 0.000832 +RE_113 = 1.5709934555E-01 -+ progress = 0.000282 +RE_114 = 1.5634130007E-01 -+ progress = 0.004825 +RE_115 = 1.5611787779E-01 -+ progress = 0.001429 +RE_116 = 1.5569343571E-01 -+ progress = 0.002719 +RE_117 = 1.5527938075E-01 -+ progress = 0.002659 +RE_118 = 1.5519653782E-01 -+ progress = 0.000534 +RE_119 = 1.5494479828E-01 -+ progress = 0.001622 +RE_120 = 1.5448795156E-01 -+ progress = 0.002948 +RE_121 = 1.4933343218E-01 + progress = 0.033365 +RE_122 = 1.4793116812E-01 + progress = 0.009390 +RE_123 = 1.4624176862E-01 + progress = 0.011420 +RE_124 = 1.4576451357E-01 + progress = 0.003263 +RE_125 = 1.4573131490E-01 + progress = 0.000228 +RE_126 = 1.4559882549E-01 + progress = 0.000909 +RE_127 = 1.4525583894E-01 + progress = 0.002356 +RE_128 = 1.4518703398E-01 + progress = 0.000474 +RE_129 = 1.4351590532E-01 + progress = 0.011510 +RE_130 = 1.4105700491E-01 + progress = 0.017133 +RE_131 = 1.3992819370E-01 + progress = 0.008003 +RE_132 = 1.3942283629E-01 + progress = 0.003612 +RE_133 = 1.3830130830E-01 + progress = 0.008044 +RE_134 = 1.3723799769E-01 + progress = 0.007688 +RE_135 = 1.3683784056E-01 + progress = 0.002916 +RE_136 = 1.3631830164E-01 + progress = 0.003797 +RE_137 = 1.3612413660E-01 + progress = 0.001424 +RE_138 = 1.3507262943E-01 + progress = 0.007725 +RE_139 = 1.3393852239E-01 + progress = 0.008396 +RE_140 = 1.3256715226E-01 + progress = 0.010239 +RE_141 = 1.3060837785E-01 + progress = 0.014776 +RE_142 = 1.3016476792E-01 + progress = 0.003396 +RE_143 = 1.2962885872E-01 + progress = 0.004117 +RE_144 = 1.2885473081E-01 + progress = 0.005972 +RE_145 = 1.2750143102E-01 + progress = 0.010503 +RE_146 = 1.2485337858E-01 + progress = 0.020769 +RE_147 = 1.2176559594E-01 + progress = 0.024731 +RE_148 = 1.1926801540E-01 + progress = 0.020511 +RE_149 = 1.1566031960E-01 + progress = 0.030249 +RE_150 = 1.1358193706E-01 + progress = 0.017970 +RE_151 = 1.1140378794E-01 + progress = 0.019177 +RE_152 = 1.1072261060E-01 + progress = 0.006114 +RE_153 = 1.0777062937E-01 + progress = 0.026661 +RE_154 = 1.0670810023E-01 + progress = 0.009859 +RE_155 = 1.0600523150E-01 + progress = 0.006587 +RE_156 = 1.0565550103E-01 + progress = 0.003299 +RE_157 = 1.0571695904E-01 - progress =-0.000582 +RE_158 = 1.0571002006E-01 -+ progress = 0.000066 +RE_159 = 1.0574172708E-01 - progress =-0.000300 +RE_160 = 1.0571319798E-01 -+ progress = 0.000270 +RE_161 = 1.0516202145E-01 + progress = 0.005214 +RE_162 = 9.8481608662E-02 + progress = 0.063525 +RE_163 = 9.4911736283E-02 + progress = 0.036249 +RE_164 = 8.6002276491E-02 + progress = 0.093871 +RE_165 = 8.5215451927E-02 + progress = 0.009149 +RE_166 = 7.7569708810E-02 + progress = 0.089722 +RE_167 = 7.2091761157E-02 + progress = 0.070620 +RE_168 = 7.0883096446E-02 + progress = 0.016766 +RE_169 = 6.9086258273E-02 + progress = 0.025349 +RE_170 = 6.7484042349E-02 + progress = 0.023192 +RE_171 = 6.7418903537E-02 + progress = 0.000965 +RE_172 = 6.7035994965E-02 + progress = 0.005680 +RE_173 = 6.2197529571E-02 + progress = 0.072177 +RE_174 = 5.6997569847E-02 + progress = 0.083604 +RE_175 = 5.6641350729E-02 + progress = 0.006250 +RE_176 = 5.2619560477E-02 + progress = 0.071004 +RE_177 = 5.1302889191E-02 + progress = 0.025022 +RE_178 = 4.9359672174E-02 + progress = 0.037877 +RE_179 = 4.8071349367E-02 + progress = 0.026101 +RE_180 = 4.7604696654E-02 + progress = 0.009708 +RE_181 = 4.6285134184E-02 + progress = 0.027719 +RE_182 = 4.5529396556E-02 + progress = 0.016328 +RE_183 = 4.4158240165E-02 + progress = 0.030116 +RE_184 = 4.2843524072E-02 + progress = 0.029773 +RE_185 = 4.2853924152E-02 - progress =-0.000243 +RE_186 = 4.2919515808E-02 - progress =-0.001531 +RE_187 = 4.2973730705E-02 - progress =-0.001263 +RE_188 = 4.2693143098E-02 + progress = 0.006529 +RE_189 = 4.2434176337E-02 + progress = 0.006066 +RE_190 = 4.2238083823E-02 + progress = 0.004621 +RE_191 = 4.1897157056E-02 + progress = 0.008072 +RE_192 = 4.1184615009E-02 + progress = 0.017007 +RE_193 = 4.0731554046E-02 + progress = 0.011001 +RE_194 = 3.9629492106E-02 + progress = 0.027057 +RE_195 = 3.8659405559E-02 + progress = 0.024479 +RE_196 = 3.8188039351E-02 + progress = 0.012193 +RE_197 = 3.7593310382E-02 + progress = 0.015574 +RE_198 = 3.7553214290E-02 + progress = 0.001067 +RE_199 = 3.7292591456E-02 + progress = 0.006940 +RE_200 = 3.6934203187E-02 + progress = 0.009610 +RE_201 = 3.6845371440E-02 + progress = 0.002405 +RE_202 = 3.6830295401E-02 + progress = 0.000409 +RE_203 = 3.6470575945E-02 + progress = 0.009767 +RE_204 = 3.6452390389E-02 + progress = 0.000499 +RE_205 = 3.6119094535E-02 + progress = 0.009143 +RE_206 = 3.5920785652E-02 + progress = 0.005490 +RE_207 = 3.5635087290E-02 + progress = 0.007954 +RE_208 = 3.5200990675E-02 + progress = 0.012182 +RE_209 = 3.5139509579E-02 + progress = 0.001747 +RE_210 = 3.3540173575E-02 + progress = 0.045514 +RE_211 = 3.0501842193E-02 + progress = 0.090588 +RE_212 = 3.0475329390E-02 + progress = 0.000869 +RE_213 = 2.9877486616E-02 + progress = 0.019617 +RE_214 = 2.8174878331E-02 + progress = 0.056986 +RE_215 = 2.8171192344E-02 + progress = 0.000131 +RE_216 = 2.7328152991E-02 + progress = 0.029926 +RE_217 = 2.7353411997E-02 - progress =-0.000924 +RE_218 = 2.7384420322E-02 - progress =-0.001134 +RE_219 = 2.7050459238E-02 + progress = 0.012195 +RE_220 = 2.6649716274E-02 + progress = 0.014815 +RE_221 = 2.6478211399E-02 + progress = 0.006436 +RE_222 = 2.6303028534E-02 + progress = 0.006616 +RE_223 = 2.6258254797E-02 + progress = 0.001702 +RE_224 = 2.5215506349E-02 + progress = 0.039711 +RE_225 = 2.3434544718E-02 + progress = 0.070630 +RE_226 = 2.3014822926E-02 + progress = 0.017910 +RE_227 = 2.2710709760E-02 + progress = 0.013214 +RE_228 = 2.2086057867E-02 + progress = 0.027505 +RE_229 = 2.1806643534E-02 + progress = 0.012651 +RE_230 = 2.0770445524E-02 + progress = 0.047518 +RE_231 = 2.0148263700E-02 + progress = 0.029955 +RE_232 = 1.9795184428E-02 + progress = 0.017524 +RE_233 = 1.9281192190E-02 + progress = 0.025966 +RE_234 = 1.9055994959E-02 + progress = 0.011680 +RE_235 = 1.9009647060E-02 + progress = 0.002432 +RE_236 = 1.8888031375E-02 + progress = 0.006398 +RE_237 = 1.8906386262E-02 - progress =-0.000972 +RE_238 = 1.8749955644E-02 + progress = 0.008274 +RE_239 = 1.8624584944E-02 + progress = 0.006686 +RE_240 = 1.8590527877E-02 + progress = 0.001829 +RE_241 = 1.8537465230E-02 + progress = 0.002854 +RE_242 = 1.8408367686E-02 + progress = 0.006964 +RE_243 = 1.8259566997E-02 + progress = 0.008083 +RE_244 = 1.8236438873E-02 + progress = 0.001267 +RE_245 = 1.8237687753E-02 - progress =-0.000068 +RE_246 = 1.8293240784E-02 - progress =-0.003046 +RE_247 = 1.8285426525E-02 -+ progress = 0.000427 +RE_248 = 1.8166022122E-02 + progress = 0.006530 +RE_249 = 1.8042304218E-02 + progress = 0.006810 +RE_250 = 1.7948734109E-02 + progress = 0.005186 +RE_251 = 1.7791650315E-02 + progress = 0.008752 +RE_252 = 1.7400320233E-02 + progress = 0.021995 +RE_253 = 1.7032612154E-02 + progress = 0.021132 +RE_254 = 1.6952995769E-02 + progress = 0.004674 +RE_255 = 1.6943725045E-02 + progress = 0.000547 +RE_256 = 1.6506685750E-02 + progress = 0.025794 +RE_257 = 1.6486686117E-02 + progress = 0.001212 +RE_258 = 1.5804101864E-02 + progress = 0.041402 +RE_259 = 1.5361967642E-02 + progress = 0.027976 +RE_260 = 1.5082958470E-02 + progress = 0.018162 +RE_261 = 1.4998460569E-02 + progress = 0.005602 +RE_262 = 1.4919073122E-02 + progress = 0.005293 +RE_263 = 1.4739446595E-02 + progress = 0.012040 +RE_264 = 1.4634004553E-02 + progress = 0.007154 +RE_265 = 1.4164318554E-02 + progress = 0.032096 +RE_266 = 1.3928523036E-02 + progress = 0.016647 +RE_267 = 1.3870651017E-02 + progress = 0.004155 +RE_268 = 1.3839877823E-02 + progress = 0.002219 +RE_269 = 1.3819574734E-02 + progress = 0.001467 +RE_270 = 1.3755009669E-02 + progress = 0.004672 +RE_271 = 1.3673442276E-02 + progress = 0.005930 +RE_272 = 1.3574564577E-02 + progress = 0.007231 +RE_273 = 1.3423870015E-02 + progress = 0.011101 +RE_274 = 1.3325183005E-02 + progress = 0.007352 +RE_275 = 1.3237772610E-02 + progress = 0.006560 +RE_276 = 1.3164363354E-02 + progress = 0.005545 +RE_277 = 1.3106003379E-02 + progress = 0.004433 +RE_278 = 1.2872555291E-02 + progress = 0.017812 +RE_279 = 1.2744742197E-02 + progress = 0.009929 +RE_280 = 1.2580069848E-02 + progress = 0.012921 +RE_281 = 1.2469545601E-02 + progress = 0.008786 +RE_282 = 1.2354965930E-02 + progress = 0.009189 +RE_283 = 1.2339727954E-02 + progress = 0.001233 +RE_284 = 1.1763929659E-02 + progress = 0.046662 +RE_285 = 1.1461038633E-02 + progress = 0.025747 +RE_286 = 1.0998721658E-02 + progress = 0.040338 +RE_287 = 1.0750849489E-02 + progress = 0.022536 +RE_288 = 1.0703423319E-02 + progress = 0.004411 +RE_289 = 1.0325069868E-02 + progress = 0.035349 +RE_290 = 1.0191134798E-02 + progress = 0.012972 +RE_291 = 1.0067329901E-02 + progress = 0.012148 +RE_292 = 1.0067206663E-02 + progress = 0.000012 +RE_293 = 9.9751942605E-03 + progress = 0.009140 +RE_294 = 9.9830669263E-03 - progress =-0.000789 +RE_295 = 9.9830360722E-03 -+ progress = 0.000003 +RE_296 = 9.9863033134E-03 - progress =-0.000327 +RE_297 = 9.9915868550E-03 - progress =-0.000529 +RE_298 = 9.9947347039E-03 - progress =-0.000315 +RE_299 = 9.9688079224E-03 + progress = 0.002594 +RE_300 = 9.9463782592E-03 + progress = 0.002250 +RE_301 = 9.8968757510E-03 + progress = 0.004977 +RE_302 = 9.8391210632E-03 + progress = 0.005836 +RE_303 = 9.7661576681E-03 + progress = 0.007416 +RE_304 = 9.6642786935E-03 + progress = 0.010432 +RE_305 = 9.5788248267E-03 + progress = 0.008842 +RE_306 = 9.3073621944E-03 + progress = 0.028340 +RE_307 = 8.9545702859E-03 + progress = 0.037905 +RE_308 = 8.7610870007E-03 + progress = 0.021607 +RE_309 = 8.5007857823E-03 + progress = 0.029711 +RE_310 = 7.8870313840E-03 + progress = 0.072200 +RE_311 = 7.5892834431E-03 + progress = 0.037752 +RE_312 = 7.3955331193E-03 + progress = 0.025529 +RE_313 = 6.7822379430E-03 + progress = 0.082928 +RE_314 = 6.7856983802E-03 - progress =-0.000510 +RE_315 = 6.4102723677E-03 + progress = 0.055326 +RE_316 = 6.2316907353E-03 + progress = 0.027859 +RE_317 = 6.2201336374E-03 + progress = 0.001855 +RE_318 = 6.1554129117E-03 + progress = 0.010405 +RE_319 = 6.0628809304E-03 + progress = 0.015033 +RE_320 = 6.0322103608E-03 + progress = 0.005059 +RE_321 = 5.9831700106E-03 + progress = 0.008130 +RE_322 = 5.9206184899E-03 + progress = 0.010455 +RE_323 = 5.7572812133E-03 + progress = 0.027588 +RE_324 = 5.6787710843E-03 + progress = 0.013637 +RE_325 = 5.4334333396E-03 + progress = 0.043203 +RE_326 = 5.4202308012E-03 + progress = 0.002430 +RE_327 = 5.4021099760E-03 + progress = 0.003343 +RE_328 = 5.4006968175E-03 + progress = 0.000262 +RE_329 = 5.4117767130E-03 - progress =-0.002052 +RE_330 = 5.4161633658E-03 - progress =-0.000811 +RE_331 = 5.4472021854E-03 - progress =-0.005731 +RE_332 = 5.4783959773E-03 - progress =-0.005727 +RE_333 = 5.4455666236E-03 -+ progress = 0.005993 +RE_334 = 5.3934050331E-03 + progress = 0.009579 +RE_335 = 5.2799215179E-03 + progress = 0.021041 +RE_336 = 5.2737246719E-03 + progress = 0.001174 +RE_337 = 5.2240215018E-03 + progress = 0.009425 +RE_338 = 5.0813112758E-03 + progress = 0.027318 +RE_339 = 4.9634714977E-03 + progress = 0.023191 +RE_340 = 4.8697527097E-03 + progress = 0.018882 +RE_341 = 4.7637402635E-03 + progress = 0.021770 +RE_342 = 4.6390551129E-03 + progress = 0.026174 +RE_343 = 4.4799417458E-03 + progress = 0.034299 +RE_344 = 4.3821462870E-03 + progress = 0.021830 +RE_345 = 4.2910888769E-03 + progress = 0.020779 +RE_346 = 4.1800443056E-03 + progress = 0.025878 +RE_347 = 4.0661660962E-03 + progress = 0.027243 +RE_348 = 3.9220707190E-03 + progress = 0.035438 +RE_349 = 3.8978581226E-03 + progress = 0.006173 +RE_350 = 3.7617531656E-03 + progress = 0.034918 +RE_351 = 3.5919648903E-03 + progress = 0.045135 +RE_352 = 3.5752216467E-03 + progress = 0.004661 +RE_353 = 3.5337039854E-03 + progress = 0.011613 +RE_354 = 3.5412467638E-03 - progress =-0.002135 +RE_355 = 3.5487205371E-03 - progress =-0.002110 +RE_356 = 3.5695610547E-03 - progress =-0.005873 +RE_357 = 3.5753681060E-03 - progress =-0.001627 +RE_358 = 3.5867543369E-03 - progress =-0.003185 +RE_359 = 3.4048032133E-03 + progress = 0.050729 +RE_360 = 3.2735702202E-03 + progress = 0.038543 +RE_361 = 3.2785819708E-03 - progress =-0.001531 +RE_362 = 3.3014078144E-03 - progress =-0.006962 +RE_363 = 3.2970579931E-03 -+ progress = 0.001318 +RE_364 = 3.2708359354E-03 + progress = 0.007953 +RE_365 = 3.1425605621E-03 + progress = 0.039218 +RE_366 = 3.0701785027E-03 + progress = 0.023033 +RE_367 = 2.9031489185E-03 + progress = 0.054404 +RE_368 = 2.8588815367E-03 + progress = 0.015248 +RE_369 = 2.6424892355E-03 + progress = 0.075691 +RE_370 = 2.6430642234E-03 - progress =-0.000218 +RE_371 = 2.6051231495E-03 + progress = 0.014355 +RE_372 = 2.5732078339E-03 + progress = 0.012251 +RE_373 = 2.5533060261E-03 + progress = 0.007734 +RE_374 = 2.5185042733E-03 + progress = 0.013630 +RE_375 = 2.4695079944E-03 + progress = 0.019455 +RE_376 = 2.3483567359E-03 + progress = 0.049059 +RE_377 = 2.2360062198E-03 + progress = 0.047842 +RE_378 = 2.1613851263E-03 + progress = 0.033372 +RE_379 = 2.1468557373E-03 + progress = 0.006722 +RE_380 = 2.0359468138E-03 + progress = 0.051661 +RE_381 = 2.0368158176E-03 - progress =-0.000427 +RE_382 = 2.0342821797E-03 + progress = 0.001244 +RE_383 = 2.0272187215E-03 + progress = 0.003472 +RE_384 = 1.9746187707E-03 + progress = 0.025947 +RE_385 = 1.8182333520E-03 + progress = 0.079198 +RE_386 = 1.7855303201E-03 + progress = 0.017986 +RE_387 = 1.7801359948E-03 + progress = 0.003021 +RE_388 = 1.7530761272E-03 + progress = 0.015201 +RE_389 = 1.7168609936E-03 + progress = 0.020658 +RE_390 = 1.6495880464E-03 + progress = 0.039184 +RE_391 = 1.5854505492E-03 + progress = 0.038881 +RE_392 = 1.5417188374E-03 + progress = 0.027583 +RE_393 = 1.4928002545E-03 + progress = 0.031730 +RE_394 = 1.4901005933E-03 + progress = 0.001808 +RE_395 = 1.4612356078E-03 + progress = 0.019371 +RE_396 = 1.4639532107E-03 - progress =-0.001860 +RE_397 = 1.3954148648E-03 + progress = 0.046817 +RE_398 = 1.3449271812E-03 + progress = 0.036181 +RE_399 = 1.3274550661E-03 + progress = 0.012991 +RE_400 = 1.3166973119E-03 + progress = 0.008104 +RE_401 = 1.2972268817E-03 + progress = 0.014787 +RE_402 = 1.2415783445E-03 + progress = 0.042898 +RE_403 = 1.2294100205E-03 + progress = 0.009801 +RE_404 = 1.2163992832E-03 + progress = 0.010583 +RE_405 = 1.1991309027E-03 + progress = 0.014196 +RE_406 = 1.1973527689E-03 + progress = 0.001483 +RE_407 = 1.1982723669E-03 - progress =-0.000768 +RE_408 = 1.1870974401E-03 + progress = 0.009326 +RE_409 = 1.1850596907E-03 + progress = 0.001717 +RE_410 = 1.1702494041E-03 + progress = 0.012498 +RE_411 = 1.1547889419E-03 + progress = 0.013211 +RE_412 = 1.1557850528E-03 - progress =-0.000863 +RE_413 = 1.1557421208E-03 -+ progress = 0.000037 +RE_414 = 1.1672510586E-03 - progress =-0.009958 +RE_415 = 1.1823760539E-03 - progress =-0.012958 +RE_416 = 1.1855396072E-03 - progress =-0.002676 +RE_417 = 1.1963972098E-03 - progress =-0.009158 +RE_418 = 1.2031665654E-03 - progress =-0.005658 +RE_419 = 1.2029948744E-03 -+ progress = 0.000143 +RE_420 = 1.2084578881E-03 - progress =-0.004541 +RE_421 = 1.2086711416E-03 - progress =-0.000176 +RE_422 = 1.2210324801E-03 - progress =-0.010227 +RE_423 = 1.2312696393E-03 - progress =-0.008384 +RE_424 = 1.2397728003E-03 - progress =-0.006906 +RE_425 = 1.2446337292E-03 - progress =-0.003921 +RE_426 = 1.2555824560E-03 - progress =-0.008797 +RE_427 = 1.2571212507E-03 - progress =-0.001226 +RE_428 = 1.2582279101E-03 - progress =-0.000880 +RE_429 = 1.2669630727E-03 - progress =-0.006942 +RE_430 = 1.2728040892E-03 - progress =-0.004610 +RE_431 = 1.2788012277E-03 - progress =-0.004712 +RE_432 = 1.2834295397E-03 - progress =-0.003619 +RE_433 = 1.2807887284E-03 -+ progress = 0.002058 +RE_434 = 1.2803018073E-03 -+ progress = 0.000380 +RE_435 = 1.2226514475E-03 -+ progress = 0.045029 +RE_436 = 1.1957518363E-03 -+ progress = 0.022001 +RE_437 = 1.1933455874E-03 -+ progress = 0.002012 +RE_438 = 1.1859905798E-03 -+ progress = 0.006163 +RE_439 = 1.1828220945E-03 -+ progress = 0.002672 +RE_440 = 1.1655373808E-03 -+ progress = 0.014613 +RE_441 = 1.1627175286E-03 -+ progress = 0.002419 +RE_442 = 1.1581195737E-03 -+ progress = 0.003954 +RE_443 = 1.1500881151E-03 + progress = 0.006935 +RE_444 = 1.1201881898E-03 + progress = 0.025998 +RE_445 = 1.0858813019E-03 + progress = 0.030626 +RE_446 = 1.0654527638E-03 + progress = 0.018813 +RE_447 = 1.0415651249E-03 + progress = 0.022420 +RE_448 = 1.0322062799E-03 + progress = 0.008985 +RE_449 = 1.0192232551E-03 + progress = 0.012578 +RE_450 = 1.0063809464E-03 + progress = 0.012600 +RE_451 = 9.8498770641E-04 + progress = 0.021258 +RE_452 = 9.7236577242E-04 + progress = 0.012814 +RE_453 = 9.6212829740E-04 + progress = 0.010528 +RE_454 = 9.5024073310E-04 + progress = 0.012355 +RE_455 = 9.4456177572E-04 + progress = 0.005976 +RE_456 = 9.4118169452E-04 + progress = 0.003578 +RE_457 = 9.3471027145E-04 + progress = 0.006876 +RE_458 = 9.2561180291E-04 + progress = 0.009734 +RE_459 = 8.9303822699E-04 + progress = 0.035191 +RE_460 = 8.4298717078E-04 + progress = 0.056046 +RE_461 = 7.9277719756E-04 + progress = 0.059562 +RE_462 = 7.8233225194E-04 + progress = 0.013175 +RE_463 = 7.6003400487E-04 + progress = 0.028502 +RE_464 = 7.4709936567E-04 + progress = 0.017019 +RE_465 = 7.4938380038E-04 - progress =-0.003058 +RE_466 = 7.2180630187E-04 + progress = 0.036800 +RE_467 = 7.1507797999E-04 + progress = 0.009322 +RE_468 = 6.7537560366E-04 + progress = 0.055522 +RE_469 = 6.4902026350E-04 + progress = 0.039023 +RE_470 = 6.2904064765E-04 + progress = 0.030784 +RE_471 = 6.1473762220E-04 + progress = 0.022738 +RE_472 = 5.9989283632E-04 + progress = 0.024148 +RE_473 = 5.9615435515E-04 + progress = 0.006232 +RE_474 = 5.8809048662E-04 + progress = 0.013526 +RE_475 = 5.7069981226E-04 + progress = 0.029571 +RE_476 = 5.3990342219E-04 + progress = 0.053963 +RE_477 = 5.2689817261E-04 + progress = 0.024088 +RE_478 = 5.1797749894E-04 + progress = 0.016931 +RE_479 = 5.0608717241E-04 + progress = 0.022955 +RE_480 = 4.9652842793E-04 + progress = 0.018888 +RE_481 = 4.9403245855E-04 + progress = 0.005027 +RE_482 = 4.9200847241E-04 + progress = 0.004097 +RE_483 = 4.8824463992E-04 + progress = 0.007650 +RE_484 = 4.8754862464E-04 + progress = 0.001426 +RE_485 = 4.8317721859E-04 + progress = 0.008966 +RE_486 = 4.7863345509E-04 + progress = 0.009404 +RE_487 = 4.7354772131E-04 + progress = 0.010626 +RE_488 = 4.6652656540E-04 + progress = 0.014827 +RE_489 = 4.5727197983E-04 + progress = 0.019837 +RE_490 = 4.5698506431E-04 + progress = 0.000627 +RE_491 = 4.5261727829E-04 + progress = 0.009558 +RE_492 = 4.4948792876E-04 + progress = 0.006914 +RE_493 = 4.4933433955E-04 + progress = 0.000342 +RE_494 = 4.4471226740E-04 + progress = 0.010286 +RE_495 = 4.1670288582E-04 + progress = 0.062983 +RE_496 = 4.0180111056E-04 + progress = 0.035761 +RE_497 = 3.9582806827E-04 + progress = 0.014866 +RE_498 = 3.6120903243E-04 + progress = 0.087460 +RE_499 = 3.5588834837E-04 + progress = 0.014730 +RE_500 = 3.4321941002E-04 + progress = 0.035598 +RE_501 = 3.3957892108E-04 + progress = 0.010607 +RE_502 = 3.3186308745E-04 + progress = 0.022722 +RE_503 = 3.3174042013E-04 + progress = 0.000370 +RE_504 = 3.2507831668E-04 + progress = 0.020082 +RE_505 = 3.1987823800E-04 + progress = 0.015996 +RE_506 = 3.1886450035E-04 + progress = 0.003169 +RE_507 = 3.1377607887E-04 + progress = 0.015958 +RE_508 = 3.1243083552E-04 + progress = 0.004287 +RE_509 = 3.0846670398E-04 + progress = 0.012688 +RE_510 = 3.0527277672E-04 + progress = 0.010354 +RE_511 = 3.0404808510E-04 + progress = 0.004012 +RE_512 = 3.0093756505E-04 + progress = 0.010230 +RE_513 = 3.0010065377E-04 + progress = 0.002781 +RE_514 = 2.9709584520E-04 + progress = 0.010013 +RE_515 = 2.9640489069E-04 + progress = 0.002326 +RE_516 = 2.9466217684E-04 + progress = 0.005880 +RE_517 = 2.9391651281E-04 + progress = 0.002531 +RE_518 = 2.9368023985E-04 + progress = 0.000804 +RE_519 = 2.9299732998E-04 + progress = 0.002325 +RE_520 = 2.9124643355E-04 + progress = 0.005976 +RE_521 = 2.8871330476E-04 + progress = 0.008698 +RE_522 = 2.8761856253E-04 + progress = 0.003792 +RE_523 = 2.8699642616E-04 + progress = 0.002163 +RE_524 = 2.8618306662E-04 + progress = 0.002834 +RE_525 = 2.8648998949E-04 - progress =-0.001072 +RE_526 = 2.8720731656E-04 - progress =-0.002504 +RE_527 = 2.8729471009E-04 - progress =-0.000304 +RE_528 = 2.8679195128E-04 -+ progress = 0.001750 +RE_529 = 2.8657771358E-04 -+ progress = 0.000747 +RE_530 = 2.8416505987E-04 + progress = 0.008419 +RE_531 = 2.8294136582E-04 + progress = 0.004306 +RE_532 = 2.8098675759E-04 + progress = 0.006908 +RE_533 = 2.7937520069E-04 + progress = 0.005735 +RE_534 = 2.7861860599E-04 + progress = 0.002708 +RE_535 = 2.7522853494E-04 + progress = 0.012167 +RE_536 = 2.7418814907E-04 + progress = 0.003780 +RE_537 = 2.6832251747E-04 + progress = 0.021393 +RE_538 = 2.6698424290E-04 + progress = 0.004988 +RE_539 = 2.6431604610E-04 + progress = 0.009994 +RE_540 = 2.5467475839E-04 + progress = 0.036476 +RE_541 = 2.5094655365E-04 + progress = 0.014639 +RE_542 = 2.4286795515E-04 + progress = 0.032193 +RE_543 = 2.4286461192E-04 + progress = 0.000014 +RE_544 = 2.4004022816E-04 + progress = 0.011629 +RE_545 = 2.3327069357E-04 + progress = 0.028202 +RE_546 = 2.0571789141E-04 + progress = 0.118115 +RE_547 = 1.9549685414E-04 + progress = 0.049685 +RE_548 = 1.9018612983E-04 + progress = 0.027165 +RE_549 = 1.7765157589E-04 + progress = 0.065907 +RE_550 = 1.7212510910E-04 + progress = 0.031108 +RE_551 = 1.6647943063E-04 + progress = 0.032800 +RE_552 = 1.6277008746E-04 + progress = 0.022281 +RE_553 = 1.5970090548E-04 + progress = 0.018856 +RE_554 = 1.5968845226E-04 + progress = 0.000078 +RE_555 = 1.5907478487E-04 + progress = 0.003843 +RE_556 = 1.5791621694E-04 + progress = 0.007283 +RE_557 = 1.5746988796E-04 + progress = 0.002826 +RE_558 = 1.5729925027E-04 + progress = 0.001084 +RE_559 = 1.5757888724E-04 - progress =-0.001778 +RE_560 = 1.5327273266E-04 + progress = 0.027327 +RE_561 = 1.4854555704E-04 + progress = 0.030842 +RE_562 = 1.4535926099E-04 + progress = 0.021450 +RE_563 = 1.4294800128E-04 + progress = 0.016588 +RE_564 = 1.3938791616E-04 + progress = 0.024905 +RE_565 = 1.3879554195E-04 + progress = 0.004250 +RE_566 = 1.3915662771E-04 - progress =-0.002602 +RE_567 = 1.3937849805E-04 - progress =-0.001594 +RE_568 = 1.3718008619E-04 + progress = 0.015773 +RE_569 = 1.3619182327E-04 + progress = 0.007204 +RE_570 = 1.3523514977E-04 + progress = 0.007024 +RE_571 = 1.3469684070E-04 + progress = 0.003981 +RE_572 = 1.3367274617E-04 + progress = 0.007603 +RE_573 = 1.3355266294E-04 + progress = 0.000898 +RE_574 = 1.3420683950E-04 - progress =-0.004898 +RE_575 = 1.3357332977E-04 -+ progress = 0.004720 +RE_576 = 1.3407403801E-04 - progress =-0.003749 +RE_577 = 1.3389957447E-04 -+ progress = 0.001301 +RE_578 = 1.3412820784E-04 - progress =-0.001707 +RE_579 = 1.3452436874E-04 - progress =-0.002954 +RE_580 = 1.3322519372E-04 + progress = 0.009658 +RE_581 = 1.3175237038E-04 + progress = 0.011055 +RE_582 = 1.2750647566E-04 + progress = 0.032226 +RE_583 = 1.2694963549E-04 + progress = 0.004367 +RE_584 = 1.2530453634E-04 + progress = 0.012959 +RE_585 = 1.2420181924E-04 + progress = 0.008800 +RE_586 = 1.2386511266E-04 + progress = 0.002711 +RE_587 = 1.2283638133E-04 + progress = 0.008305 +RE_588 = 1.2200605956E-04 + progress = 0.006760 +RE_589 = 1.2172991665E-04 + progress = 0.002263 +RE_590 = 1.2202706487E-04 - progress =-0.002441 +RE_591 = 1.2160077162E-04 + progress = 0.003493 +RE_592 = 1.2132749333E-04 + progress = 0.002247 +RE_593 = 1.1810577201E-04 + progress = 0.026554 +RE_594 = 1.1499622160E-04 + progress = 0.026329 +RE_595 = 1.1105200697E-04 + progress = 0.034299 +RE_596 = 1.0421640677E-04 + progress = 0.061553 +RE_597 = 1.0392523885E-04 + progress = 0.002794 +RE_598 = 1.0260954106E-04 + progress = 0.012660 +RE_599 = 1.0167838194E-04 + progress = 0.009075 +RE_600 = 1.0179042946E-04 - progress =-0.001102 +RE_601 = 9.8005118147E-05 + progress = 0.037187 +RE_602 = 8.9108288026E-05 + progress = 0.090779 +RE_603 = 8.7827386815E-05 + progress = 0.014375 +RE_604 = 8.5901941740E-05 + progress = 0.021923 +RE_605 = 8.5513448887E-05 + progress = 0.004523 +RE_606 = 8.4695710849E-05 + progress = 0.009563 +RE_607 = 8.4490795120E-05 + progress = 0.002419 +RE_608 = 8.4623070247E-05 - progress =-0.001566 +RE_609 = 8.4685224279E-05 - progress =-0.000734 +RE_610 = 8.4578476355E-05 -+ progress = 0.001261 +RE_611 = 8.2565588396E-05 + progress = 0.023799 +RE_612 = 8.1014557351E-05 + progress = 0.018785 +RE_613 = 7.9933748480E-05 + progress = 0.013341 +RE_614 = 7.5826077723E-05 + progress = 0.051388 +RE_615 = 7.4921430161E-05 + progress = 0.011931 +RE_616 = 7.4881334382E-05 + progress = 0.000535 +RE_617 = 7.4564171846E-05 + progress = 0.004236 +RE_618 = 7.4409863955E-05 + progress = 0.002069 +RE_619 = 7.3588629677E-05 + progress = 0.011037 +RE_620 = 7.3137952841E-05 + progress = 0.006124 +RE_621 = 7.2327688314E-05 + progress = 0.011079 +RE_622 = 7.1462485685E-05 + progress = 0.011962 +RE_623 = 7.0680916038E-05 + progress = 0.010937 +RE_624 = 6.9692120489E-05 + progress = 0.013990 +RE_625 = 6.9528772371E-05 + progress = 0.002344 +RE_626 = 6.8417642461E-05 + progress = 0.015981 +RE_627 = 6.6314478807E-05 + progress = 0.030740 +RE_628 = 6.6168647978E-05 + progress = 0.002199 +RE_629 = 6.3448184558E-05 + progress = 0.041114 +RE_630 = 6.2203656808E-05 + progress = 0.019615 +RE_631 = 6.1886706965E-05 + progress = 0.005095 +RE_632 = 6.1117427691E-05 + progress = 0.012430 +RE_633 = 6.0636223143E-05 + progress = 0.007873 +RE_634 = 6.0481181175E-05 + progress = 0.002557 +RE_635 = 5.8897358607E-05 + progress = 0.026187 +RE_636 = 5.8547905917E-05 + progress = 0.005933 +RE_637 = 5.7824581887E-05 + progress = 0.012354 +RE_638 = 5.6437428697E-05 + progress = 0.023989 +RE_639 = 5.6231575472E-05 + progress = 0.003647 +RE_640 = 5.6009184234E-05 + progress = 0.003955 +RE_641 = 5.5873289284E-05 + progress = 0.002426 +RE_642 = 5.5872994522E-05 + progress = 0.000005 +RE_643 = 5.5515874958E-05 + progress = 0.006392 +RE_644 = 5.4347877586E-05 + progress = 0.021039 +RE_645 = 5.4451129672E-05 - progress =-0.001900 +RE_646 = 5.4941546569E-05 - progress =-0.009007 +RE_647 = 5.5445686452E-05 - progress =-0.009176 +RE_648 = 5.6224206875E-05 - progress =-0.014041 +RE_649 = 5.5922440615E-05 -+ progress = 0.005367 +RE_650 = 5.6116424355E-05 - progress =-0.003469 +RE_651 = 5.5832574451E-05 -+ progress = 0.005058 +RE_652 = 5.4220547995E-05 + progress = 0.028873 +RE_653 = 5.3496916301E-05 + progress = 0.013346 +RE_654 = 5.1984721838E-05 + progress = 0.028267 +RE_655 = 5.0473023140E-05 + progress = 0.029080 +RE_656 = 4.7334596061E-05 + progress = 0.062180 +RE_657 = 4.2375374862E-05 + progress = 0.104769 +RE_658 = 4.1977569072E-05 + progress = 0.009388 +RE_659 = 4.1704815287E-05 + progress = 0.006498 +RE_660 = 3.8361891966E-05 + progress = 0.080157 +RE_661 = 3.8064528267E-05 + progress = 0.007752 +RE_662 = 3.5617859338E-05 + progress = 0.064277 +RE_663 = 3.6298874602E-05 - progress =-0.019120 +RE_664 = 3.4274010208E-05 + progress = 0.055783 +RE_665 = 3.3350892701E-05 + progress = 0.026933 +RE_666 = 3.2983043799E-05 + progress = 0.011030 +RE_667 = 3.3611444068E-05 - progress =-0.019052 +RE_668 = 3.2899060998E-05 + progress = 0.021195 +RE_669 = 3.2851986843E-05 + progress = 0.001431 +RE_670 = 3.0897917750E-05 + progress = 0.059481 +RE_671 = 2.8942797219E-05 + progress = 0.063277 +RE_672 = 2.8223930093E-05 + progress = 0.024838 +RE_673 = 2.6913706442E-05 + progress = 0.046422 +RE_674 = 2.6856203922E-05 + progress = 0.002137 +RE_675 = 2.6918156242E-05 - progress =-0.002307 +RE_676 = 2.6780058096E-05 + progress = 0.005130 +RE_677 = 2.6870358830E-05 - progress =-0.003372 +RE_678 = 2.6838126601E-05 -+ progress = 0.001200 +RE_679 = 2.6919553358E-05 - progress =-0.003034 +RE_680 = 2.7130345000E-05 - progress =-0.007830 +RE_681 = 2.7121336037E-05 -+ progress = 0.000332 +RE_682 = 2.7071903484E-05 -+ progress = 0.001823 +RE_683 = 2.7090373981E-05 - progress =-0.000682 +RE_684 = 2.6959710534E-05 -+ progress = 0.004823 +RE_685 = 2.5842003714E-05 + progress = 0.041458 +RE_686 = 2.5383799900E-05 + progress = 0.017731 +RE_687 = 2.4644476656E-05 + progress = 0.029126 +RE_688 = 2.4498097236E-05 + progress = 0.005940 +RE_689 = 2.4543112358E-05 - progress =-0.001837 +RE_690 = 2.4171980501E-05 + progress = 0.015122 +RE_691 = 2.3761955483E-05 + progress = 0.016963 +RE_692 = 2.3759625759E-05 + progress = 0.000098 +RE_693 = 2.3684452968E-05 + progress = 0.003164 +RE_694 = 2.3623073699E-05 + progress = 0.002592 +RE_695 = 2.3590359678E-05 + progress = 0.001385 +RE_696 = 2.3538686364E-05 + progress = 0.002190 +RE_697 = 2.3509223823E-05 + progress = 0.001252 +RE_698 = 2.3552736119E-05 - progress =-0.001851 +RE_699 = 2.3563932944E-05 - progress =-0.000475 +RE_700 = 2.3560228618E-05 -+ progress = 0.000157 +RE_701 = 2.3531435036E-05 -+ progress = 0.001222 +RE_702 = 2.3453964598E-05 + progress = 0.003292 +RE_703 = 2.3439169481E-05 + progress = 0.000631 +RE_704 = 2.3377490228E-05 + progress = 0.002631 +RE_705 = 2.2978010515E-05 + progress = 0.017088 +RE_706 = 2.2923282306E-05 + progress = 0.002382 +RE_707 = 2.1927280510E-05 + progress = 0.043449 +RE_708 = 2.1472641807E-05 + progress = 0.020734 +RE_709 = 2.1440118140E-05 + progress = 0.001515 +RE_710 = 2.0093754796E-05 + progress = 0.062796 +RE_711 = 1.9343585995E-05 + progress = 0.037333 +RE_712 = 1.8618965384E-05 + progress = 0.037461 +RE_713 = 1.8498155732E-05 + progress = 0.006489 +RE_714 = 1.8018219123E-05 + progress = 0.025945 +RE_715 = 1.7733177756E-05 + progress = 0.015820 +RE_716 = 1.7472740183E-05 + progress = 0.014686 +RE_717 = 1.7295683937E-05 + progress = 0.010133 +RE_718 = 1.6803923427E-05 + progress = 0.028433 +RE_719 = 1.5875903010E-05 + progress = 0.055226 +RE_720 = 1.4517248767E-05 + progress = 0.085580 +RE_721 = 1.3501464246E-05 + progress = 0.069971 +RE_722 = 1.3355231321E-05 + progress = 0.010831 +RE_723 = 1.3000202320E-05 + progress = 0.026584 +RE_724 = 1.2642780177E-05 + progress = 0.027494 +RE_725 = 1.2673291563E-05 - progress =-0.002413 +RE_726 = 1.2385142839E-05 + progress = 0.022737 +RE_727 = 1.2264784752E-05 + progress = 0.009718 +RE_728 = 1.2275775580E-05 - progress =-0.000896 +RE_729 = 1.2233850942E-05 + progress = 0.003415 +RE_730 = 1.2263457595E-05 - progress =-0.002420 +RE_731 = 1.2306993206E-05 - progress =-0.003550 +RE_732 = 1.2180892442E-05 + progress = 0.010246 +RE_733 = 1.2065535724E-05 + progress = 0.009470 +RE_734 = 1.1200665268E-05 + progress = 0.071681 +RE_735 = 1.0649630279E-05 + progress = 0.049197 +RE_736 = 1.0212466055E-05 + progress = 0.041050 +RE_737 = 9.5514766006E-06 + progress = 0.064724 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 737 +Total number of matrix-vector products: 737 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 1.8061 +--Everything below is processor times-- +Total time: 1.7939 + Initialization time: 0.0352 + init interaction: 0.0000 + init Dmatrix: 0.0075 + FFT setup: 0.0270 + make particle: 0.0001 + Internal fields: 1.7581 + one solution: 1.7581 + matvec products: 1.7031 + incident beam: 0.0009 + init solver: 0.0031 + one iteration: 0.0016 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.25/CrossSec-Y new file mode 100644 index 00000000..ae9c96e3 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.108760724e-24 +Qext = 6.137572711e-29 +Cabs = 8.529296454e-25 +Qabs = 4.72141338e-29 +Cenh = 1.1087607236E-24 +Crad = 2.5583107828E-25 + +EELS and Cathodoluminescence + +Peels = 2.4566273221E-03 +Pcl = 5.6683250347E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.25/log new file mode 100644 index 00000000..aa3658e5 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.25/log @@ -0,0 +1,726 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.25 -grid 13 -lambda 381.4898413034192 -m 0.05 1.86 ' +lambda: 381.4898413 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 0.05+1.86i +Dipoles/lambda: 33.0625 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.248942792 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:1109.700576+94.83986342i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.4619826809E-01 + progress = 0.153802 +RE_002 = 7.4955076481E-01 + progress = 0.114214 +RE_003 = 7.3927379774E-01 + progress = 0.013711 +RE_004 = 7.4513073288E-01 - progress =-0.007923 +RE_005 = 7.5770405351E-01 - progress =-0.016874 +RE_006 = 7.4675887784E-01 -+ progress = 0.014445 +RE_007 = 7.4425087149E-01 -+ progress = 0.003359 +RE_008 = 7.3950446106E-01 -+ progress = 0.006377 +RE_009 = 7.1114772422E-01 + progress = 0.038346 +RE_010 = 6.0697167846E-01 + progress = 0.146490 +RE_011 = 5.7152073683E-01 + progress = 0.058406 +RE_012 = 5.3608674750E-01 + progress = 0.061999 +RE_013 = 5.2552499533E-01 + progress = 0.019702 +RE_014 = 5.1729382008E-01 + progress = 0.015663 +RE_015 = 5.1670508156E-01 + progress = 0.001138 +RE_016 = 5.0431915510E-01 + progress = 0.023971 +RE_017 = 4.6339510821E-01 + progress = 0.081147 +RE_018 = 4.5356369737E-01 + progress = 0.021216 +RE_019 = 4.4419743011E-01 + progress = 0.020650 +RE_020 = 4.3606313693E-01 + progress = 0.018312 +RE_021 = 4.4054338447E-01 - progress =-0.010274 +RE_022 = 4.4694730048E-01 - progress =-0.014536 +RE_023 = 4.4289825469E-01 -+ progress = 0.009059 +RE_024 = 4.3665396491E-01 -+ progress = 0.014099 +RE_025 = 4.0296030288E-01 + progress = 0.077163 +RE_026 = 3.6500558408E-01 + progress = 0.094190 +RE_027 = 3.5856740987E-01 + progress = 0.017639 +RE_028 = 3.5570940639E-01 + progress = 0.007971 +RE_029 = 3.5797064034E-01 - progress =-0.006357 +RE_030 = 3.5663004378E-01 -+ progress = 0.003745 +RE_031 = 3.5554084688E-01 + progress = 0.003054 +RE_032 = 3.4108146126E-01 + progress = 0.040669 +RE_033 = 3.1016312971E-01 + progress = 0.090648 +RE_034 = 2.9972254889E-01 + progress = 0.033662 +RE_035 = 2.9407344660E-01 + progress = 0.018848 +RE_036 = 2.8930865872E-01 + progress = 0.016203 +RE_037 = 2.8025523064E-01 + progress = 0.031293 +RE_038 = 2.7454420288E-01 + progress = 0.020378 +RE_039 = 2.6647865205E-01 + progress = 0.029378 +RE_040 = 2.6677534623E-01 - progress =-0.001113 +RE_041 = 2.6739489533E-01 - progress =-0.002322 +RE_042 = 2.6603236996E-01 + progress = 0.005096 +RE_043 = 2.6363798449E-01 + progress = 0.009000 +RE_044 = 2.5406124756E-01 + progress = 0.036325 +RE_045 = 2.5233085433E-01 + progress = 0.006811 +RE_046 = 2.4010158535E-01 + progress = 0.048465 +RE_047 = 2.3856315153E-01 + progress = 0.006407 +RE_048 = 2.3359391904E-01 + progress = 0.020830 +RE_049 = 2.2989965529E-01 + progress = 0.015815 +RE_050 = 2.2832279058E-01 + progress = 0.006859 +RE_051 = 2.2718362192E-01 + progress = 0.004989 +RE_052 = 2.2829460291E-01 - progress =-0.004890 +RE_053 = 2.3009772021E-01 - progress =-0.007898 +RE_054 = 2.2833000685E-01 -+ progress = 0.007682 +RE_055 = 2.2625293292E-01 + progress = 0.009097 +RE_056 = 2.2062897163E-01 + progress = 0.024857 +RE_057 = 2.0679329696E-01 + progress = 0.062710 +RE_058 = 2.0481173352E-01 + progress = 0.009582 +RE_059 = 1.9152204351E-01 + progress = 0.064887 +RE_060 = 1.8724515933E-01 + progress = 0.022331 +RE_061 = 1.8776797598E-01 - progress =-0.002792 +RE_062 = 1.8885236624E-01 - progress =-0.005775 +RE_063 = 1.8912721062E-01 - progress =-0.001455 +RE_064 = 1.8925606924E-01 - progress =-0.000681 +RE_065 = 1.8536984126E-01 + progress = 0.020534 +RE_066 = 1.8376247299E-01 + progress = 0.008671 +RE_067 = 1.8377777383E-01 - progress =-0.000083 +RE_068 = 1.8330136989E-01 + progress = 0.002592 +RE_069 = 1.8295589617E-01 + progress = 0.001885 +RE_070 = 1.8309683799E-01 - progress =-0.000770 +RE_071 = 1.8035302741E-01 + progress = 0.014986 +RE_072 = 1.7679509007E-01 + progress = 0.019728 +RE_073 = 1.7639579503E-01 + progress = 0.002259 +RE_074 = 1.7411584646E-01 + progress = 0.012925 +RE_075 = 1.7335759839E-01 + progress = 0.004355 +RE_076 = 1.7331893916E-01 + progress = 0.000223 +RE_077 = 1.7307232402E-01 + progress = 0.001423 +RE_078 = 1.6678228489E-01 + progress = 0.036343 +RE_079 = 1.4962303648E-01 + progress = 0.102884 +RE_080 = 1.4022282054E-01 + progress = 0.062826 +RE_081 = 1.3648396443E-01 + progress = 0.026664 +RE_082 = 1.3616104505E-01 + progress = 0.002366 +RE_083 = 1.3541533649E-01 + progress = 0.005477 +RE_084 = 1.3237033812E-01 + progress = 0.022486 +RE_085 = 1.2472852439E-01 + progress = 0.057731 +RE_086 = 1.2323001863E-01 + progress = 0.012014 +RE_087 = 1.1677675575E-01 + progress = 0.052368 +RE_088 = 1.1066869641E-01 + progress = 0.052305 +RE_089 = 1.1020778725E-01 + progress = 0.004165 +RE_090 = 1.0846249899E-01 + progress = 0.015836 +RE_091 = 1.0676201959E-01 + progress = 0.015678 +RE_092 = 1.0477084937E-01 + progress = 0.018651 +RE_093 = 1.0459518048E-01 + progress = 0.001677 +RE_094 = 1.0444544122E-01 + progress = 0.001432 +RE_095 = 1.0419768456E-01 + progress = 0.002372 +RE_096 = 1.0470119066E-01 - progress =-0.004832 +RE_097 = 1.0483401647E-01 - progress =-0.001269 +RE_098 = 1.0474363993E-01 -+ progress = 0.000862 +RE_099 = 1.0478875916E-01 - progress =-0.000431 +RE_100 = 1.0436986367E-01 -+ progress = 0.003998 +RE_101 = 1.0369397644E-01 + progress = 0.006476 +RE_102 = 1.0363339488E-01 + progress = 0.000584 +RE_103 = 1.0349616309E-01 + progress = 0.001324 +RE_104 = 1.0274850629E-01 + progress = 0.007224 +RE_105 = 1.0193868183E-01 + progress = 0.007882 +RE_106 = 1.0077094735E-01 + progress = 0.011455 +RE_107 = 9.7073239234E-02 + progress = 0.036694 +RE_108 = 9.5811645551E-02 + progress = 0.012996 +RE_109 = 9.1327651420E-02 + progress = 0.046800 +RE_110 = 8.7198314618E-02 + progress = 0.045215 +RE_111 = 8.4094907715E-02 + progress = 0.035590 +RE_112 = 8.2121222869E-02 + progress = 0.023470 +RE_113 = 8.1163676352E-02 + progress = 0.011660 +RE_114 = 7.9076182550E-02 + progress = 0.025720 +RE_115 = 7.8457085308E-02 + progress = 0.007829 +RE_116 = 7.8358028096E-02 + progress = 0.001263 +RE_117 = 7.7199745145E-02 + progress = 0.014782 +RE_118 = 7.3164657495E-02 + progress = 0.052268 +RE_119 = 7.0792269971E-02 + progress = 0.032425 +RE_120 = 6.9178676401E-02 + progress = 0.022793 +RE_121 = 6.5593509206E-02 + progress = 0.051825 +RE_122 = 6.2531406141E-02 + progress = 0.046683 +RE_123 = 5.9761543797E-02 + progress = 0.044296 +RE_124 = 5.8515259193E-02 + progress = 0.020854 +RE_125 = 5.7736352968E-02 + progress = 0.013311 +RE_126 = 5.6288684117E-02 + progress = 0.025074 +RE_127 = 5.5355965949E-02 + progress = 0.016570 +RE_128 = 5.4847818219E-02 + progress = 0.009180 +RE_129 = 5.3944307746E-02 + progress = 0.016473 +RE_130 = 5.3103004937E-02 + progress = 0.015596 +RE_131 = 5.2279598145E-02 + progress = 0.015506 +RE_132 = 5.1883596369E-02 + progress = 0.007575 +RE_133 = 5.1071770549E-02 + progress = 0.015647 +RE_134 = 5.0770524744E-02 + progress = 0.005898 +RE_135 = 5.0627034821E-02 + progress = 0.002826 +RE_136 = 5.0649469396E-02 - progress =-0.000443 +RE_137 = 5.0585164025E-02 + progress = 0.001270 +RE_138 = 5.0513833967E-02 + progress = 0.001410 +RE_139 = 5.0357687548E-02 + progress = 0.003091 +RE_140 = 5.0153470437E-02 + progress = 0.004055 +RE_141 = 5.0033659436E-02 + progress = 0.002389 +RE_142 = 5.0010222178E-02 + progress = 0.000468 +RE_143 = 4.9958094720E-02 + progress = 0.001042 +RE_144 = 4.9789648358E-02 + progress = 0.003372 +RE_145 = 4.8607506562E-02 + progress = 0.023743 +RE_146 = 4.7312087123E-02 + progress = 0.026651 +RE_147 = 4.6031577108E-02 + progress = 0.027065 +RE_148 = 4.3963518818E-02 + progress = 0.044927 +RE_149 = 4.2417773863E-02 + progress = 0.035160 +RE_150 = 4.1506111525E-02 + progress = 0.021492 +RE_151 = 4.0898499472E-02 + progress = 0.014639 +RE_152 = 4.0897538237E-02 + progress = 0.000024 +RE_153 = 4.0331741427E-02 + progress = 0.013834 +RE_154 = 3.9579865610E-02 + progress = 0.018642 +RE_155 = 3.8718830597E-02 + progress = 0.021754 +RE_156 = 3.7988370369E-02 + progress = 0.018866 +RE_157 = 3.7998457832E-02 - progress =-0.000266 +RE_158 = 3.7917598803E-02 + progress = 0.002128 +RE_159 = 3.7973616145E-02 - progress =-0.001477 +RE_160 = 3.7991158543E-02 - progress =-0.000462 +RE_161 = 3.6767516986E-02 + progress = 0.032209 +RE_162 = 3.6245432830E-02 + progress = 0.014200 +RE_163 = 3.6132012767E-02 + progress = 0.003129 +RE_164 = 3.6190152415E-02 - progress =-0.001609 +RE_165 = 3.5380521111E-02 + progress = 0.022372 +RE_166 = 3.4895999968E-02 + progress = 0.013695 +RE_167 = 3.3700473784E-02 + progress = 0.034260 +RE_168 = 2.9420104243E-02 + progress = 0.127012 +RE_169 = 2.8319667489E-02 + progress = 0.037404 +RE_170 = 2.7449501697E-02 + progress = 0.030727 +RE_171 = 2.6577110318E-02 + progress = 0.031782 +RE_172 = 2.5815385508E-02 + progress = 0.028661 +RE_173 = 2.5667044642E-02 + progress = 0.005746 +RE_174 = 2.5678057050E-02 - progress =-0.000429 +RE_175 = 2.5731075127E-02 - progress =-0.002065 +RE_176 = 2.5729215241E-02 -+ progress = 0.000072 +RE_177 = 2.5761309533E-02 - progress =-0.001247 +RE_178 = 2.5850547084E-02 - progress =-0.003464 +RE_179 = 2.5241958863E-02 + progress = 0.023543 +RE_180 = 2.4171266997E-02 + progress = 0.042417 +RE_181 = 2.4124118962E-02 + progress = 0.001951 +RE_182 = 2.3951577152E-02 + progress = 0.007152 +RE_183 = 2.3792249526E-02 + progress = 0.006652 +RE_184 = 2.3340083299E-02 + progress = 0.019005 +RE_185 = 2.2630765821E-02 + progress = 0.030391 +RE_186 = 2.2587134871E-02 + progress = 0.001928 +RE_187 = 2.2315980054E-02 + progress = 0.012005 +RE_188 = 2.1909757916E-02 + progress = 0.018203 +RE_189 = 2.1853478318E-02 + progress = 0.002569 +RE_190 = 2.1321940472E-02 + progress = 0.024323 +RE_191 = 2.1310891635E-02 + progress = 0.000518 +RE_192 = 2.1042297195E-02 + progress = 0.012604 +RE_193 = 2.0583439052E-02 + progress = 0.021806 +RE_194 = 1.9922206996E-02 + progress = 0.032124 +RE_195 = 1.9717789401E-02 + progress = 0.010261 +RE_196 = 1.9309048055E-02 + progress = 0.020730 +RE_197 = 1.9118916283E-02 + progress = 0.009847 +RE_198 = 1.9019757156E-02 + progress = 0.005186 +RE_199 = 1.8954493964E-02 + progress = 0.003431 +RE_200 = 1.8956783597E-02 - progress =-0.000121 +RE_201 = 1.8744473953E-02 + progress = 0.011200 +RE_202 = 1.8737478649E-02 + progress = 0.000373 +RE_203 = 1.8775682615E-02 - progress =-0.002039 +RE_204 = 1.8628718812E-02 + progress = 0.007827 +RE_205 = 1.8509731097E-02 + progress = 0.006387 +RE_206 = 1.8490647524E-02 + progress = 0.001031 +RE_207 = 1.8423080894E-02 + progress = 0.003654 +RE_208 = 1.8384977110E-02 + progress = 0.002068 +RE_209 = 1.8316171586E-02 + progress = 0.003742 +RE_210 = 1.8234705011E-02 + progress = 0.004448 +RE_211 = 1.8159252045E-02 + progress = 0.004138 +RE_212 = 1.8035333901E-02 + progress = 0.006824 +RE_213 = 1.7995000200E-02 + progress = 0.002236 +RE_214 = 1.8020188836E-02 - progress =-0.001400 +RE_215 = 1.7953037573E-02 + progress = 0.003726 +RE_216 = 1.7928754356E-02 + progress = 0.001353 +RE_217 = 1.7674354219E-02 + progress = 0.014190 +RE_218 = 1.7503975437E-02 + progress = 0.009640 +RE_219 = 1.7004596807E-02 + progress = 0.028529 +RE_220 = 1.6571439805E-02 + progress = 0.025473 +RE_221 = 1.6111964212E-02 + progress = 0.027727 +RE_222 = 1.5909100104E-02 + progress = 0.012591 +RE_223 = 1.5358416004E-02 + progress = 0.034614 +RE_224 = 1.5345883531E-02 + progress = 0.000816 +RE_225 = 1.5139427987E-02 + progress = 0.013453 +RE_226 = 1.4414908317E-02 + progress = 0.047856 +RE_227 = 1.3837396427E-02 + progress = 0.040064 +RE_228 = 1.3742333650E-02 + progress = 0.006870 +RE_229 = 1.3613635135E-02 + progress = 0.009365 +RE_230 = 1.3546322651E-02 + progress = 0.004944 +RE_231 = 1.3440998930E-02 + progress = 0.007775 +RE_232 = 1.3428953326E-02 + progress = 0.000896 +RE_233 = 1.3430647883E-02 - progress =-0.000126 +RE_234 = 1.3441006300E-02 - progress =-0.000771 +RE_235 = 1.3395890883E-02 + progress = 0.003357 +RE_236 = 1.3207284813E-02 + progress = 0.014079 +RE_237 = 1.3061871382E-02 + progress = 0.011010 +RE_238 = 1.2804198218E-02 + progress = 0.019727 +RE_239 = 1.2457799972E-02 + progress = 0.027053 +RE_240 = 1.2017478113E-02 + progress = 0.035345 +RE_241 = 1.1910023759E-02 + progress = 0.008942 +RE_242 = 1.1795849787E-02 + progress = 0.009586 +RE_243 = 1.1650140313E-02 + progress = 0.012353 +RE_244 = 1.1640793448E-02 + progress = 0.000802 +RE_245 = 1.1554126793E-02 + progress = 0.007445 +RE_246 = 1.1471728044E-02 + progress = 0.007132 +RE_247 = 1.1465305781E-02 + progress = 0.000560 +RE_248 = 1.1463673434E-02 + progress = 0.000142 +RE_249 = 1.1120974947E-02 + progress = 0.029894 +RE_250 = 1.0957016658E-02 + progress = 0.014743 +RE_251 = 1.0467802735E-02 + progress = 0.044648 +RE_252 = 1.0453118468E-02 + progress = 0.001403 +RE_253 = 1.0293428194E-02 + progress = 0.015277 +RE_254 = 1.0249427044E-02 + progress = 0.004275 +RE_255 = 9.9642510362E-03 + progress = 0.027824 +RE_256 = 9.8912860247E-03 + progress = 0.007323 +RE_257 = 9.6578584076E-03 + progress = 0.023599 +RE_258 = 9.4793029620E-03 + progress = 0.018488 +RE_259 = 9.4577488583E-03 + progress = 0.002274 +RE_260 = 9.0616891621E-03 + progress = 0.041877 +RE_261 = 8.8899654170E-03 + progress = 0.018951 +RE_262 = 8.6897061776E-03 + progress = 0.022526 +RE_263 = 8.4052313485E-03 + progress = 0.032737 +RE_264 = 8.1067962386E-03 + progress = 0.035506 +RE_265 = 7.9294704968E-03 + progress = 0.021874 +RE_266 = 7.8518184947E-03 + progress = 0.009793 +RE_267 = 7.8409917897E-03 + progress = 0.001379 +RE_268 = 7.8235164855E-03 + progress = 0.002229 +RE_269 = 7.8534995379E-03 - progress =-0.003832 +RE_270 = 7.8502371376E-03 -+ progress = 0.000415 +RE_271 = 7.8413904337E-03 -+ progress = 0.001127 +RE_272 = 7.8487972588E-03 - progress =-0.000945 +RE_273 = 7.8561298816E-03 - progress =-0.000934 +RE_274 = 7.8854585205E-03 - progress =-0.003733 +RE_275 = 7.8340778336E-03 -+ progress = 0.006516 +RE_276 = 7.7846367124E-03 + progress = 0.006311 +RE_277 = 7.7905668502E-03 - progress =-0.000762 +RE_278 = 7.5172060710E-03 + progress = 0.035089 +RE_279 = 7.3693713266E-03 + progress = 0.019666 +RE_280 = 7.3020517330E-03 + progress = 0.009135 +RE_281 = 6.7872499954E-03 + progress = 0.070501 +RE_282 = 6.7414664511E-03 + progress = 0.006746 +RE_283 = 6.4926566803E-03 + progress = 0.036907 +RE_284 = 5.6022480448E-03 + progress = 0.137141 +RE_285 = 5.4092632875E-03 + progress = 0.034448 +RE_286 = 5.2188192040E-03 + progress = 0.035207 +RE_287 = 5.2187929533E-03 + progress = 0.000005 +RE_288 = 4.9787082106E-03 + progress = 0.046004 +RE_289 = 4.8746059605E-03 + progress = 0.020909 +RE_290 = 4.7953330344E-03 + progress = 0.016262 +RE_291 = 4.8138234412E-03 - progress =-0.003856 +RE_292 = 4.7156152962E-03 + progress = 0.020401 +RE_293 = 4.6862912834E-03 + progress = 0.006218 +RE_294 = 4.6813827492E-03 + progress = 0.001047 +RE_295 = 4.5761166836E-03 + progress = 0.022486 +RE_296 = 4.5099422060E-03 + progress = 0.014461 +RE_297 = 4.3542042569E-03 + progress = 0.034532 +RE_298 = 4.0449364269E-03 + progress = 0.071027 +RE_299 = 4.0165213485E-03 + progress = 0.007025 +RE_300 = 3.8036870331E-03 + progress = 0.052990 +RE_301 = 3.8217248565E-03 - progress =-0.004742 +RE_302 = 3.7352725912E-03 + progress = 0.022621 +RE_303 = 3.7418843048E-03 - progress =-0.001770 +RE_304 = 3.6946273257E-03 + progress = 0.012629 +RE_305 = 3.6441475160E-03 + progress = 0.013663 +RE_306 = 3.5086216061E-03 + progress = 0.037190 +RE_307 = 3.4811661158E-03 + progress = 0.007825 +RE_308 = 3.3848764046E-03 + progress = 0.027660 +RE_309 = 3.3892779146E-03 - progress =-0.001300 +RE_310 = 3.2733397267E-03 + progress = 0.034207 +RE_311 = 3.1715685535E-03 + progress = 0.031091 +RE_312 = 3.1067340616E-03 + progress = 0.020442 +RE_313 = 2.8849230746E-03 + progress = 0.071397 +RE_314 = 2.7676869914E-03 + progress = 0.040638 +RE_315 = 2.5850403048E-03 + progress = 0.065993 +RE_316 = 2.5041674919E-03 + progress = 0.031285 +RE_317 = 2.4283281077E-03 + progress = 0.030285 +RE_318 = 2.4195906001E-03 + progress = 0.003598 +RE_319 = 2.3770081689E-03 + progress = 0.017599 +RE_320 = 2.3561753734E-03 + progress = 0.008764 +RE_321 = 2.3061740729E-03 + progress = 0.021221 +RE_322 = 2.2866283603E-03 + progress = 0.008475 +RE_323 = 2.2542756316E-03 + progress = 0.014149 +RE_324 = 2.2436968674E-03 + progress = 0.004693 +RE_325 = 2.2222461942E-03 + progress = 0.009560 +RE_326 = 2.2228514616E-03 - progress =-0.000272 +RE_327 = 2.2238186450E-03 - progress =-0.000435 +RE_328 = 2.2142306558E-03 + progress = 0.004311 +RE_329 = 2.2150530596E-03 - progress =-0.000371 +RE_330 = 2.2158189219E-03 - progress =-0.000346 +RE_331 = 2.2200936091E-03 - progress =-0.001929 +RE_332 = 2.2221117830E-03 - progress =-0.000909 +RE_333 = 2.2236011368E-03 - progress =-0.000670 +RE_334 = 2.2241216506E-03 - progress =-0.000234 +RE_335 = 2.2216907134E-03 -+ progress = 0.001093 +RE_336 = 2.2065750537E-03 + progress = 0.006804 +RE_337 = 2.2085587607E-03 - progress =-0.000899 +RE_338 = 2.2143223806E-03 - progress =-0.002610 +RE_339 = 2.2192313453E-03 - progress =-0.002217 +RE_340 = 2.2058163662E-03 + progress = 0.006045 +RE_341 = 2.1820407709E-03 + progress = 0.010779 +RE_342 = 2.1609507772E-03 + progress = 0.009665 +RE_343 = 2.1282623873E-03 + progress = 0.015127 +RE_344 = 2.1001284083E-03 + progress = 0.013219 +RE_345 = 2.0656881426E-03 + progress = 0.016399 +RE_346 = 2.0235524333E-03 + progress = 0.020398 +RE_347 = 1.9992369050E-03 + progress = 0.012016 +RE_348 = 1.9643156437E-03 + progress = 0.017467 +RE_349 = 1.9209245382E-03 + progress = 0.022090 +RE_350 = 1.8378789532E-03 + progress = 0.043232 +RE_351 = 1.7837695691E-03 + progress = 0.029441 +RE_352 = 1.6794653336E-03 + progress = 0.058474 +RE_353 = 1.6346636803E-03 + progress = 0.026676 +RE_354 = 1.5980229680E-03 + progress = 0.022415 +RE_355 = 1.5641620691E-03 + progress = 0.021189 +RE_356 = 1.5582509201E-03 + progress = 0.003779 +RE_357 = 1.5506387705E-03 + progress = 0.004885 +RE_358 = 1.5449138344E-03 + progress = 0.003692 +RE_359 = 1.5104916604E-03 + progress = 0.022281 +RE_360 = 1.4941140360E-03 + progress = 0.010843 +RE_361 = 1.4641248624E-03 + progress = 0.020072 +RE_362 = 1.4098551703E-03 + progress = 0.037066 +RE_363 = 1.3934364379E-03 + progress = 0.011646 +RE_364 = 1.3643773927E-03 + progress = 0.020854 +RE_365 = 1.3584698092E-03 + progress = 0.004330 +RE_366 = 1.3285828505E-03 + progress = 0.022000 +RE_367 = 1.3120365181E-03 + progress = 0.012454 +RE_368 = 1.2898863020E-03 + progress = 0.016882 +RE_369 = 1.2659146763E-03 + progress = 0.018584 +RE_370 = 1.2406213949E-03 + progress = 0.019980 +RE_371 = 1.2390759234E-03 + progress = 0.001246 +RE_372 = 1.2408380878E-03 - progress =-0.001422 +RE_373 = 1.2436966184E-03 - progress =-0.002304 +RE_374 = 1.1752207659E-03 + progress = 0.055058 +RE_375 = 1.1408646280E-03 + progress = 0.029234 +RE_376 = 1.0839762607E-03 + progress = 0.049864 +RE_377 = 1.0156357141E-03 + progress = 0.063046 +RE_378 = 9.7010177284E-04 + progress = 0.044833 +RE_379 = 8.8493237997E-04 + progress = 0.087794 +RE_380 = 8.5715631016E-04 + progress = 0.031388 +RE_381 = 8.4363603793E-04 + progress = 0.015773 +RE_382 = 8.2865649695E-04 + progress = 0.017756 +RE_383 = 8.1762661709E-04 + progress = 0.013311 +RE_384 = 8.0479424526E-04 + progress = 0.015695 +RE_385 = 7.9752056224E-04 + progress = 0.009038 +RE_386 = 7.6757075372E-04 + progress = 0.037554 +RE_387 = 7.4951695309E-04 + progress = 0.023521 +RE_388 = 7.3663404575E-04 + progress = 0.017188 +RE_389 = 7.1152016615E-04 + progress = 0.034093 +RE_390 = 7.0598481931E-04 + progress = 0.007780 +RE_391 = 7.0367651698E-04 + progress = 0.003270 +RE_392 = 7.0338297604E-04 + progress = 0.000417 +RE_393 = 6.9343037758E-04 + progress = 0.014150 +RE_394 = 6.8892676564E-04 + progress = 0.006495 +RE_395 = 6.7064769891E-04 + progress = 0.026533 +RE_396 = 6.6037478477E-04 + progress = 0.015318 +RE_397 = 6.4901090248E-04 + progress = 0.017208 +RE_398 = 6.1893824735E-04 + progress = 0.046336 +RE_399 = 6.0143924555E-04 + progress = 0.028273 +RE_400 = 5.9897117534E-04 + progress = 0.004104 +RE_401 = 5.9988056569E-04 - progress =-0.001518 +RE_402 = 5.6958403220E-04 + progress = 0.050504 +RE_403 = 5.6873451783E-04 + progress = 0.001491 +RE_404 = 5.5323875107E-04 + progress = 0.027246 +RE_405 = 5.3866584636E-04 + progress = 0.026341 +RE_406 = 5.2219977671E-04 + progress = 0.030568 +RE_407 = 5.2411874549E-04 - progress =-0.003675 +RE_408 = 5.0982127284E-04 + progress = 0.027279 +RE_409 = 5.0872564937E-04 + progress = 0.002149 +RE_410 = 4.7702654055E-04 + progress = 0.062311 +RE_411 = 4.6878645093E-04 + progress = 0.017274 +RE_412 = 4.5622194576E-04 + progress = 0.026802 +RE_413 = 4.1713910136E-04 + progress = 0.085666 +RE_414 = 3.9951683110E-04 + progress = 0.042246 +RE_415 = 3.7968724473E-04 + progress = 0.049634 +RE_416 = 3.8069432715E-04 - progress =-0.002652 +RE_417 = 3.8137798023E-04 - progress =-0.001796 +RE_418 = 3.8356446515E-04 - progress =-0.005733 +RE_419 = 3.7970976968E-04 -+ progress = 0.010050 +RE_420 = 3.7521500755E-04 + progress = 0.011837 +RE_421 = 3.7617808027E-04 - progress =-0.002567 +RE_422 = 3.7678140192E-04 - progress =-0.001604 +RE_423 = 3.7741150980E-04 - progress =-0.001672 +RE_424 = 3.7743351067E-04 - progress =-0.000058 +RE_425 = 3.7676948637E-04 -+ progress = 0.001759 +RE_426 = 3.6977765176E-04 + progress = 0.018557 +RE_427 = 3.6955973759E-04 + progress = 0.000589 +RE_428 = 3.6434492262E-04 + progress = 0.014111 +RE_429 = 3.6311878425E-04 + progress = 0.003365 +RE_430 = 3.5527333017E-04 + progress = 0.021606 +RE_431 = 3.4987140563E-04 + progress = 0.015205 +RE_432 = 3.4187516259E-04 + progress = 0.022855 +RE_433 = 3.3906274952E-04 + progress = 0.008226 +RE_434 = 3.3692160575E-04 + progress = 0.006315 +RE_435 = 3.3586118196E-04 + progress = 0.003147 +RE_436 = 3.3605161492E-04 - progress =-0.000567 +RE_437 = 3.3610349377E-04 - progress =-0.000154 +RE_438 = 3.3608630550E-04 -+ progress = 0.000051 +RE_439 = 3.3582598285E-04 + progress = 0.000775 +RE_440 = 3.3693413502E-04 - progress =-0.003300 +RE_441 = 3.3838136920E-04 - progress =-0.004295 +RE_442 = 3.2127615082E-04 + progress = 0.050550 +RE_443 = 3.1992660269E-04 + progress = 0.004201 +RE_444 = 3.2078539621E-04 - progress =-0.002684 +RE_445 = 3.1952028857E-04 + progress = 0.003944 +RE_446 = 3.1489786282E-04 + progress = 0.014467 +RE_447 = 3.1112978820E-04 + progress = 0.011966 +RE_448 = 3.0706937938E-04 + progress = 0.013051 +RE_449 = 3.0563106455E-04 + progress = 0.004684 +RE_450 = 2.9750012460E-04 + progress = 0.026604 +RE_451 = 2.9831201618E-04 - progress =-0.002729 +RE_452 = 3.0035799481E-04 - progress =-0.006859 +RE_453 = 3.0222991809E-04 - progress =-0.006232 +RE_454 = 3.0476790940E-04 - progress =-0.008398 +RE_455 = 3.0740180642E-04 - progress =-0.008642 +RE_456 = 2.9793889883E-04 -+ progress = 0.030784 +RE_457 = 2.9175909080E-04 + progress = 0.020742 +RE_458 = 2.8726517999E-04 + progress = 0.015403 +RE_459 = 2.8238627042E-04 + progress = 0.016984 +RE_460 = 2.7064121789E-04 + progress = 0.041592 +RE_461 = 2.6869696915E-04 + progress = 0.007184 +RE_462 = 2.6762110153E-04 + progress = 0.004004 +RE_463 = 2.6838509331E-04 - progress =-0.002855 +RE_464 = 2.6908203600E-04 - progress =-0.002597 +RE_465 = 2.5683733983E-04 + progress = 0.045505 +RE_466 = 2.5514978152E-04 + progress = 0.006571 +RE_467 = 2.5165825229E-04 + progress = 0.013684 +RE_468 = 2.3663214581E-04 + progress = 0.059708 +RE_469 = 2.3559805702E-04 + progress = 0.004370 +RE_470 = 2.3472747015E-04 + progress = 0.003695 +RE_471 = 2.3390821214E-04 + progress = 0.003490 +RE_472 = 2.3397242997E-04 - progress =-0.000275 +RE_473 = 2.3390995301E-04 -+ progress = 0.000267 +RE_474 = 2.3101250497E-04 + progress = 0.012387 +RE_475 = 2.2938642695E-04 + progress = 0.007039 +RE_476 = 2.2733359563E-04 + progress = 0.008949 +RE_477 = 2.2466554104E-04 + progress = 0.011736 +RE_478 = 2.1944324354E-04 + progress = 0.023245 +RE_479 = 2.1618472537E-04 + progress = 0.014849 +RE_480 = 2.1231339190E-04 + progress = 0.017908 +RE_481 = 2.0628631797E-04 + progress = 0.028388 +RE_482 = 2.0008900729E-04 + progress = 0.030042 +RE_483 = 1.9717591275E-04 + progress = 0.014559 +RE_484 = 1.9875988472E-04 - progress =-0.008033 +RE_485 = 1.9770509436E-04 -+ progress = 0.005307 +RE_486 = 1.9870273343E-04 - progress =-0.005046 +RE_487 = 1.9693012708E-04 + progress = 0.008921 +RE_488 = 1.8890877120E-04 + progress = 0.040732 +RE_489 = 1.8507769559E-04 + progress = 0.020280 +RE_490 = 1.7522134747E-04 + progress = 0.053255 +RE_491 = 1.6851018244E-04 + progress = 0.038301 +RE_492 = 1.6812579823E-04 + progress = 0.002281 +RE_493 = 1.6752985504E-04 + progress = 0.003545 +RE_494 = 1.6751908241E-04 + progress = 0.000064 +RE_495 = 1.5388892780E-04 + progress = 0.081365 +RE_496 = 1.4758789712E-04 + progress = 0.040945 +RE_497 = 1.4539781897E-04 + progress = 0.014839 +RE_498 = 1.4130440958E-04 + progress = 0.028153 +RE_499 = 1.3860312029E-04 + progress = 0.019117 +RE_500 = 1.2695893327E-04 + progress = 0.084011 +RE_501 = 1.2199494406E-04 + progress = 0.039099 +RE_502 = 1.1772150074E-04 + progress = 0.035030 +RE_503 = 1.1541505058E-04 + progress = 0.019592 +RE_504 = 1.1447463438E-04 + progress = 0.008148 +RE_505 = 1.1319499416E-04 + progress = 0.011178 +RE_506 = 1.1046384393E-04 + progress = 0.024128 +RE_507 = 1.0962672037E-04 + progress = 0.007578 +RE_508 = 1.0240330208E-04 + progress = 0.065891 +RE_509 = 9.9516094453E-05 + progress = 0.028194 +RE_510 = 9.7581954851E-05 + progress = 0.019435 +RE_511 = 8.9208731703E-05 + progress = 0.085807 +RE_512 = 8.6274119343E-05 + progress = 0.032896 +RE_513 = 8.4255961976E-05 + progress = 0.023392 +RE_514 = 8.1120800811E-05 + progress = 0.037210 +RE_515 = 7.8829494698E-05 + progress = 0.028246 +RE_516 = 7.7751886159E-05 + progress = 0.013670 +RE_517 = 7.7604264468E-05 + progress = 0.001899 +RE_518 = 7.7506865512E-05 + progress = 0.001255 +RE_519 = 7.7064588045E-05 + progress = 0.005706 +RE_520 = 7.7057403588E-05 + progress = 0.000093 +RE_521 = 7.6974706771E-05 + progress = 0.001073 +RE_522 = 7.6675589009E-05 + progress = 0.003886 +RE_523 = 7.6660716233E-05 + progress = 0.000194 +RE_524 = 7.6359177477E-05 + progress = 0.003933 +RE_525 = 7.6308437513E-05 + progress = 0.000664 +RE_526 = 7.5207728863E-05 + progress = 0.014424 +RE_527 = 7.4116969555E-05 + progress = 0.014503 +RE_528 = 7.3486128630E-05 + progress = 0.008511 +RE_529 = 7.2880878739E-05 + progress = 0.008236 +RE_530 = 7.2578764730E-05 + progress = 0.004145 +RE_531 = 7.1810106096E-05 + progress = 0.010591 +RE_532 = 7.1084909590E-05 + progress = 0.010099 +RE_533 = 7.0761223787E-05 + progress = 0.004554 +RE_534 = 7.0522436786E-05 + progress = 0.003375 +RE_535 = 7.0540176083E-05 - progress =-0.000252 +RE_536 = 7.0624491925E-05 - progress =-0.001195 +RE_537 = 7.0715504148E-05 - progress =-0.001289 +RE_538 = 7.0206004287E-05 + progress = 0.007205 +RE_539 = 6.7941082187E-05 + progress = 0.032261 +RE_540 = 6.6123012095E-05 + progress = 0.026760 +RE_541 = 6.3715338617E-05 + progress = 0.036412 +RE_542 = 4.9045534966E-05 + progress = 0.230240 +RE_543 = 4.3764748499E-05 + progress = 0.107671 +RE_544 = 4.3385762949E-05 + progress = 0.008660 +RE_545 = 4.2552502851E-05 + progress = 0.019206 +RE_546 = 4.2521745207E-05 + progress = 0.000723 +RE_547 = 4.2396564724E-05 + progress = 0.002944 +RE_548 = 4.2393160129E-05 + progress = 0.000080 +RE_549 = 4.2315100933E-05 + progress = 0.001841 +RE_550 = 4.2489652755E-05 - progress =-0.004125 +RE_551 = 3.8246337019E-05 + progress = 0.099867 +RE_552 = 3.6397897377E-05 + progress = 0.048330 +RE_553 = 3.4229124256E-05 + progress = 0.059585 +RE_554 = 3.3413684942E-05 + progress = 0.023823 +RE_555 = 3.2715547540E-05 + progress = 0.020894 +RE_556 = 3.1627868424E-05 + progress = 0.033247 +RE_557 = 3.1587821513E-05 + progress = 0.001266 +RE_558 = 3.1619922541E-05 - progress =-0.001016 +RE_559 = 3.1672284927E-05 - progress =-0.001656 +RE_560 = 3.1695344728E-05 - progress =-0.000728 +RE_561 = 3.1850298045E-05 - progress =-0.004889 +RE_562 = 3.1122507035E-05 + progress = 0.022850 +RE_563 = 2.9830232526E-05 + progress = 0.041522 +RE_564 = 2.8708556621E-05 + progress = 0.037602 +RE_565 = 2.8595306736E-05 + progress = 0.003945 +RE_566 = 2.7307975600E-05 + progress = 0.045019 +RE_567 = 2.6468812673E-05 + progress = 0.030730 +RE_568 = 2.6322207637E-05 + progress = 0.005539 +RE_569 = 2.6048944314E-05 + progress = 0.010381 +RE_570 = 2.6304705320E-05 - progress =-0.009818 +RE_571 = 2.6459579657E-05 - progress =-0.005888 +RE_572 = 2.6094720952E-05 -+ progress = 0.013789 +RE_573 = 2.5849179399E-05 + progress = 0.009410 +RE_574 = 2.5745862474E-05 + progress = 0.003997 +RE_575 = 2.5533427231E-05 + progress = 0.008251 +RE_576 = 2.5580356715E-05 - progress =-0.001838 +RE_577 = 2.5518181259E-05 + progress = 0.002431 +RE_578 = 2.5640867414E-05 - progress =-0.004808 +RE_579 = 2.5565501981E-05 -+ progress = 0.002939 +RE_580 = 2.5661297546E-05 - progress =-0.003747 +RE_581 = 2.5749301848E-05 - progress =-0.003429 +RE_582 = 2.5750625777E-05 - progress =-0.000051 +RE_583 = 2.5826750521E-05 - progress =-0.002956 +RE_584 = 2.4988412632E-05 + progress = 0.032460 +RE_585 = 2.4214364641E-05 + progress = 0.030976 +RE_586 = 2.4183509115E-05 + progress = 0.001274 +RE_587 = 2.3510988935E-05 + progress = 0.027809 +RE_588 = 2.2926542104E-05 + progress = 0.024858 +RE_589 = 2.2782727816E-05 + progress = 0.006273 +RE_590 = 2.1870896079E-05 + progress = 0.040023 +RE_591 = 2.1964746535E-05 - progress =-0.004291 +RE_592 = 2.1848609130E-05 + progress = 0.005287 +RE_593 = 2.1980746142E-05 - progress =-0.006048 +RE_594 = 2.1443978016E-05 + progress = 0.024420 +RE_595 = 2.1029193192E-05 + progress = 0.019343 +RE_596 = 2.1074116506E-05 - progress =-0.002136 +RE_597 = 2.1486517465E-05 - progress =-0.019569 +RE_598 = 2.1728370089E-05 - progress =-0.011256 +RE_599 = 2.2093299022E-05 - progress =-0.016795 +RE_600 = 2.2606231808E-05 - progress =-0.023217 +RE_601 = 2.2806729957E-05 - progress =-0.008869 +RE_602 = 2.3023439509E-05 - progress =-0.009502 +RE_603 = 2.3449654441E-05 - progress =-0.018512 +RE_604 = 2.3251166668E-05 -+ progress = 0.008464 +RE_605 = 2.3480860811E-05 - progress =-0.009879 +RE_606 = 2.3274201829E-05 -+ progress = 0.008801 +RE_607 = 2.2896881750E-05 -+ progress = 0.016212 +RE_608 = 2.2882694016E-05 -+ progress = 0.000620 +RE_609 = 2.2515191632E-05 -+ progress = 0.016060 +RE_610 = 2.2607306156E-05 - progress =-0.004091 +RE_611 = 2.2043635020E-05 -+ progress = 0.024933 +RE_612 = 2.1426136305E-05 -+ progress = 0.028013 +RE_613 = 2.0485027194E-05 + progress = 0.043923 +RE_614 = 1.9476854237E-05 + progress = 0.049215 +RE_615 = 1.9239636483E-05 + progress = 0.012179 +RE_616 = 1.8859571754E-05 + progress = 0.019754 +RE_617 = 1.8724401936E-05 + progress = 0.007167 +RE_618 = 1.8377458230E-05 + progress = 0.018529 +RE_619 = 1.8067442166E-05 + progress = 0.016869 +RE_620 = 1.7868162060E-05 + progress = 0.011030 +RE_621 = 1.7302716120E-05 + progress = 0.031645 +RE_622 = 1.6701098064E-05 + progress = 0.034770 +RE_623 = 1.6386158983E-05 + progress = 0.018857 +RE_624 = 1.5154506557E-05 + progress = 0.075164 +RE_625 = 1.4251714803E-05 + progress = 0.059572 +RE_626 = 1.4102139191E-05 + progress = 0.010495 +RE_627 = 1.4227708787E-05 - progress =-0.008904 +RE_628 = 1.4284658047E-05 - progress =-0.004003 +RE_629 = 1.4246146979E-05 -+ progress = 0.002696 +RE_630 = 1.4169689073E-05 -+ progress = 0.005367 +RE_631 = 1.4082013388E-05 + progress = 0.006188 +RE_632 = 1.3621243246E-05 + progress = 0.032720 +RE_633 = 1.3346286395E-05 + progress = 0.020186 +RE_634 = 1.3081733529E-05 + progress = 0.019822 +RE_635 = 1.2895012794E-05 + progress = 0.014273 +RE_636 = 1.2859929554E-05 + progress = 0.002721 +RE_637 = 1.2765556887E-05 + progress = 0.007339 +RE_638 = 1.2589229581E-05 + progress = 0.013813 +RE_639 = 1.2123115291E-05 + progress = 0.037025 +RE_640 = 1.1905519704E-05 + progress = 0.017949 +RE_641 = 1.1749564776E-05 + progress = 0.013099 +RE_642 = 1.1672809975E-05 + progress = 0.006533 +RE_643 = 1.1454287644E-05 + progress = 0.018721 +RE_644 = 1.1276181885E-05 + progress = 0.015549 +RE_645 = 1.1001018160E-05 + progress = 0.024402 +RE_646 = 1.0702374790E-05 + progress = 0.027147 +RE_647 = 1.0686093054E-05 + progress = 0.001521 +RE_648 = 1.0685188608E-05 + progress = 0.000085 +RE_649 = 1.0692816223E-05 - progress =-0.000714 +RE_650 = 1.0742625677E-05 - progress =-0.004658 +RE_651 = 1.0667341985E-05 + progress = 0.007008 +RE_652 = 1.0578753468E-05 + progress = 0.008305 +RE_653 = 1.0490751974E-05 + progress = 0.008319 +RE_654 = 1.0491018149E-05 - progress =-0.000025 +RE_655 = 1.0502291616E-05 - progress =-0.001075 +RE_656 = 1.0567319785E-05 - progress =-0.006192 +RE_657 = 1.0518360661E-05 -+ progress = 0.004633 +RE_658 = 1.0491650532E-05 -+ progress = 0.002539 +RE_659 = 1.0474250752E-05 + progress = 0.001658 +RE_660 = 1.0452263591E-05 + progress = 0.002099 +RE_661 = 1.0362883291E-05 + progress = 0.008551 +RE_662 = 1.0024390134E-05 + progress = 0.032664 +RE_663 = 9.6394951515E-06 + progress = 0.038396 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 663 +Total number of matrix-vector products: 663 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 1.6082 +--Everything below is processor times-- +Total time: 1.5979 + Initialization time: 0.0354 + init interaction: 0.0000 + init Dmatrix: 0.0075 + FFT setup: 0.0272 + make particle: 0.0001 + Internal fields: 1.5617 + one solution: 1.5617 + matvec products: 1.5141 + incident beam: 0.0010 + init solver: 0.0041 + one iteration: 0.0023 + matvec products: 0.0023 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.37/CrossSec-Y new file mode 100644 index 00000000..d4f3d769 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.37/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.418869687e-24 +Qext = 7.854188631e-29 +Cabs = 1.110973453e-24 +Qabs = 6.14982133e-29 +Cenh = 1.4188696869E-24 +Crad = 3.0789623375E-25 + +EELS and Cathodoluminescence + +Peels = 3.0317781240E-03 +Pcl = 6.5789908303E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.37/log new file mode 100644 index 00000000..c1a418b3 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.37/log @@ -0,0 +1,469 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.37 -grid 13 -lambda 367.9056333044844 -m 0.07 1.66 ' +lambda: 367.9056333 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 0.07+1.66i +Dipoles/lambda: 31.8852 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.295057603 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:1704.143877+414.0312817i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.0290943451E-01 + progress = 0.097091 +RE_002 = 7.9955412264E-01 + progress = 0.114469 +RE_003 = 7.9667370732E-01 + progress = 0.003603 +RE_004 = 8.0203996181E-01 - progress =-0.006736 +RE_005 = 7.9650096959E-01 + progress = 0.006906 +RE_006 = 7.6222895912E-01 + progress = 0.043028 +RE_007 = 7.6465712482E-01 - progress =-0.003186 +RE_008 = 7.5833447875E-01 + progress = 0.008269 +RE_009 = 7.3556212801E-01 + progress = 0.030029 +RE_010 = 6.7188738379E-01 + progress = 0.086566 +RE_011 = 6.4720579595E-01 + progress = 0.036735 +RE_012 = 6.1006090070E-01 + progress = 0.057393 +RE_013 = 6.1055683670E-01 - progress =-0.000813 +RE_014 = 6.0607275890E-01 + progress = 0.007344 +RE_015 = 6.0775674263E-01 - progress =-0.002779 +RE_016 = 5.8697581587E-01 + progress = 0.034193 +RE_017 = 5.3573705731E-01 + progress = 0.087293 +RE_018 = 5.1677210971E-01 + progress = 0.035400 +RE_019 = 4.9323443238E-01 + progress = 0.045547 +RE_020 = 4.8284011995E-01 + progress = 0.021074 +RE_021 = 4.8369556241E-01 - progress =-0.001772 +RE_022 = 4.8490094853E-01 - progress =-0.002492 +RE_023 = 4.7076909077E-01 + progress = 0.029144 +RE_024 = 4.5709314632E-01 + progress = 0.029050 +RE_025 = 3.9237139547E-01 + progress = 0.141594 +RE_026 = 3.5379186165E-01 + progress = 0.098324 +RE_027 = 3.5414389015E-01 - progress =-0.000995 +RE_028 = 3.5780825692E-01 - progress =-0.010347 +RE_029 = 3.6254346869E-01 - progress =-0.013234 +RE_030 = 3.6136552391E-01 -+ progress = 0.003249 +RE_031 = 3.6159097258E-01 - progress =-0.000624 +RE_032 = 3.4716112640E-01 + progress = 0.039907 +RE_033 = 3.3405910285E-01 + progress = 0.037740 +RE_034 = 3.3388271030E-01 + progress = 0.000528 +RE_035 = 3.3340194100E-01 + progress = 0.001440 +RE_036 = 3.2096116105E-01 + progress = 0.037315 +RE_037 = 3.1653750375E-01 + progress = 0.013783 +RE_038 = 3.0189538114E-01 + progress = 0.046257 +RE_039 = 2.9291928220E-01 + progress = 0.029732 +RE_040 = 2.9227154325E-01 + progress = 0.002211 +RE_041 = 2.8993456728E-01 + progress = 0.007996 +RE_042 = 2.8670852488E-01 + progress = 0.011127 +RE_043 = 2.8559323298E-01 + progress = 0.003890 +RE_044 = 2.8271815428E-01 + progress = 0.010067 +RE_045 = 2.6138641292E-01 + progress = 0.075452 +RE_046 = 2.4900754683E-01 + progress = 0.047358 +RE_047 = 2.4589815018E-01 + progress = 0.012487 +RE_048 = 2.4296543282E-01 + progress = 0.011927 +RE_049 = 2.4125624479E-01 + progress = 0.007035 +RE_050 = 2.3887828149E-01 + progress = 0.009857 +RE_051 = 2.3808614528E-01 + progress = 0.003316 +RE_052 = 2.3624004669E-01 + progress = 0.007754 +RE_053 = 2.3535994742E-01 + progress = 0.003725 +RE_054 = 2.2727731265E-01 + progress = 0.034342 +RE_055 = 2.2529728277E-01 + progress = 0.008712 +RE_056 = 2.1919420995E-01 + progress = 0.027089 +RE_057 = 2.1836954106E-01 + progress = 0.003762 +RE_058 = 1.9083502465E-01 + progress = 0.126091 +RE_059 = 1.6714706348E-01 + progress = 0.124128 +RE_060 = 1.6469085366E-01 + progress = 0.014695 +RE_061 = 1.5606575678E-01 + progress = 0.052371 +RE_062 = 1.4504781921E-01 + progress = 0.070598 +RE_063 = 1.4501654656E-01 + progress = 0.000216 +RE_064 = 1.4404692954E-01 + progress = 0.006686 +RE_065 = 1.4272165169E-01 + progress = 0.009200 +RE_066 = 1.3992685482E-01 + progress = 0.019582 +RE_067 = 1.3766527815E-01 + progress = 0.016163 +RE_068 = 1.3678485331E-01 + progress = 0.006395 +RE_069 = 1.3750487335E-01 - progress =-0.005264 +RE_070 = 1.3832740318E-01 - progress =-0.005982 +RE_071 = 1.3501491103E-01 + progress = 0.023947 +RE_072 = 1.3666670718E-01 - progress =-0.012234 +RE_073 = 1.3484982459E-01 + progress = 0.013294 +RE_074 = 1.1533814043E-01 + progress = 0.144692 +RE_075 = 1.1364268903E-01 + progress = 0.014700 +RE_076 = 1.1339351613E-01 + progress = 0.002193 +RE_077 = 1.1346969170E-01 - progress =-0.000672 +RE_078 = 1.1219281466E-01 + progress = 0.011253 +RE_079 = 1.0484542350E-01 + progress = 0.065489 +RE_080 = 1.0104786243E-01 + progress = 0.036221 +RE_081 = 1.0086720422E-01 + progress = 0.001788 +RE_082 = 9.6085053344E-02 + progress = 0.047410 +RE_083 = 9.3211392004E-02 + progress = 0.029907 +RE_084 = 8.8382919661E-02 + progress = 0.051801 +RE_085 = 8.6580087237E-02 + progress = 0.020398 +RE_086 = 7.8620493557E-02 + progress = 0.091933 +RE_087 = 7.4453793690E-02 + progress = 0.052998 +RE_088 = 7.2625363728E-02 + progress = 0.024558 +RE_089 = 6.1379872490E-02 + progress = 0.154842 +RE_090 = 6.0761946754E-02 + progress = 0.010067 +RE_091 = 5.6373071960E-02 + progress = 0.072231 +RE_092 = 5.5912964979E-02 + progress = 0.008162 +RE_093 = 5.5412674919E-02 + progress = 0.008948 +RE_094 = 5.4987844971E-02 + progress = 0.007667 +RE_095 = 5.3275088401E-02 + progress = 0.031148 +RE_096 = 5.2198485941E-02 + progress = 0.020208 +RE_097 = 5.1947741017E-02 + progress = 0.004804 +RE_098 = 5.2024517661E-02 - progress =-0.001478 +RE_099 = 5.1716290889E-02 + progress = 0.005925 +RE_100 = 5.1615385832E-02 + progress = 0.001951 +RE_101 = 5.0757340481E-02 + progress = 0.016624 +RE_102 = 5.0282131450E-02 + progress = 0.009362 +RE_103 = 4.9143233380E-02 + progress = 0.022650 +RE_104 = 4.8608231341E-02 + progress = 0.010887 +RE_105 = 4.8186537479E-02 + progress = 0.008675 +RE_106 = 4.6003487261E-02 + progress = 0.045304 +RE_107 = 4.4939277878E-02 + progress = 0.023133 +RE_108 = 3.9671934676E-02 + progress = 0.117210 +RE_109 = 3.9446521368E-02 + progress = 0.005682 +RE_110 = 3.7794834566E-02 + progress = 0.041872 +RE_111 = 3.0321658109E-02 + progress = 0.197730 +RE_112 = 2.9093696647E-02 + progress = 0.040498 +RE_113 = 2.7764318194E-02 + progress = 0.045693 +RE_114 = 2.5394308235E-02 + progress = 0.085362 +RE_115 = 2.4307303614E-02 + progress = 0.042805 +RE_116 = 2.4022253004E-02 + progress = 0.011727 +RE_117 = 2.3806723793E-02 + progress = 0.008972 +RE_118 = 2.3127204131E-02 + progress = 0.028543 +RE_119 = 2.2957802823E-02 + progress = 0.007325 +RE_120 = 2.2564034485E-02 + progress = 0.017152 +RE_121 = 2.2340474997E-02 + progress = 0.009908 +RE_122 = 2.2078571291E-02 + progress = 0.011723 +RE_123 = 2.1965653652E-02 + progress = 0.005114 +RE_124 = 2.1887660928E-02 + progress = 0.003551 +RE_125 = 2.0476112263E-02 + progress = 0.064491 +RE_126 = 1.9925989637E-02 + progress = 0.026867 +RE_127 = 1.9352345356E-02 + progress = 0.028789 +RE_128 = 1.8670630176E-02 + progress = 0.035226 +RE_129 = 1.8080348448E-02 + progress = 0.031616 +RE_130 = 1.6808798426E-02 + progress = 0.070328 +RE_131 = 1.5529566512E-02 + progress = 0.076105 +RE_132 = 1.4717573422E-02 + progress = 0.052287 +RE_133 = 1.4505018114E-02 + progress = 0.014442 +RE_134 = 1.4131337367E-02 + progress = 0.025762 +RE_135 = 1.4095943793E-02 + progress = 0.002505 +RE_136 = 1.4152446834E-02 - progress =-0.004008 +RE_137 = 1.3828320298E-02 + progress = 0.022903 +RE_138 = 1.3857456584E-02 - progress =-0.002107 +RE_139 = 1.3492874956E-02 + progress = 0.026309 +RE_140 = 1.2838030994E-02 + progress = 0.048533 +RE_141 = 1.2506455752E-02 + progress = 0.025828 +RE_142 = 1.1959136377E-02 + progress = 0.043763 +RE_143 = 1.1963102700E-02 - progress =-0.000332 +RE_144 = 1.1930706886E-02 + progress = 0.002708 +RE_145 = 1.1237615341E-02 + progress = 0.058093 +RE_146 = 1.0966395955E-02 + progress = 0.024135 +RE_147 = 1.0514580379E-02 + progress = 0.041200 +RE_148 = 1.0590134154E-02 - progress =-0.007186 +RE_149 = 9.7203538500E-03 + progress = 0.082131 +RE_150 = 8.9606556040E-03 + progress = 0.078155 +RE_151 = 8.6149796768E-03 + progress = 0.038577 +RE_152 = 8.3007054220E-03 + progress = 0.036480 +RE_153 = 8.3819702315E-03 - progress =-0.009790 +RE_154 = 8.2088423948E-03 + progress = 0.020655 +RE_155 = 8.1607337342E-03 + progress = 0.005861 +RE_156 = 8.1908414859E-03 - progress =-0.003689 +RE_157 = 7.8210005878E-03 + progress = 0.045153 +RE_158 = 7.7797033664E-03 + progress = 0.005280 +RE_159 = 7.7790080481E-03 + progress = 0.000089 +RE_160 = 7.4468957510E-03 + progress = 0.042693 +RE_161 = 7.4134588684E-03 + progress = 0.004490 +RE_162 = 6.9791408878E-03 + progress = 0.058585 +RE_163 = 6.8484453308E-03 + progress = 0.018727 +RE_164 = 6.8140259740E-03 + progress = 0.005026 +RE_165 = 6.8236304012E-03 - progress =-0.001410 +RE_166 = 6.7502646796E-03 + progress = 0.010752 +RE_167 = 6.3274823493E-03 + progress = 0.062632 +RE_168 = 6.2746012550E-03 + progress = 0.008357 +RE_169 = 5.6133583641E-03 + progress = 0.105384 +RE_170 = 5.3208661355E-03 + progress = 0.052106 +RE_171 = 5.2557850084E-03 + progress = 0.012231 +RE_172 = 5.2620428519E-03 - progress =-0.001191 +RE_173 = 5.0278378781E-03 + progress = 0.044508 +RE_174 = 4.9375617317E-03 + progress = 0.017955 +RE_175 = 4.8662395179E-03 + progress = 0.014445 +RE_176 = 4.8005712273E-03 + progress = 0.013495 +RE_177 = 4.7895772520E-03 + progress = 0.002290 +RE_178 = 4.8350070160E-03 - progress =-0.009485 +RE_179 = 4.7909415971E-03 -+ progress = 0.009114 +RE_180 = 4.8115887524E-03 - progress =-0.004310 +RE_181 = 4.7193691959E-03 + progress = 0.019166 +RE_182 = 4.5608206073E-03 + progress = 0.033595 +RE_183 = 4.4419590577E-03 + progress = 0.026061 +RE_184 = 4.2949359291E-03 + progress = 0.033099 +RE_185 = 4.2501343960E-03 + progress = 0.010431 +RE_186 = 4.2245338640E-03 + progress = 0.006023 +RE_187 = 4.2197703495E-03 + progress = 0.001128 +RE_188 = 4.1594673874E-03 + progress = 0.014291 +RE_189 = 4.0719949497E-03 + progress = 0.021030 +RE_190 = 3.9848442027E-03 + progress = 0.021402 +RE_191 = 3.9251658822E-03 + progress = 0.014976 +RE_192 = 3.9047683346E-03 + progress = 0.005197 +RE_193 = 3.8876112553E-03 + progress = 0.004394 +RE_194 = 3.8745339767E-03 + progress = 0.003364 +RE_195 = 3.8578317422E-03 + progress = 0.004311 +RE_196 = 3.8539438386E-03 + progress = 0.001008 +RE_197 = 3.8224818757E-03 + progress = 0.008164 +RE_198 = 3.7936693277E-03 + progress = 0.007538 +RE_199 = 3.7601148263E-03 + progress = 0.008845 +RE_200 = 3.7269626416E-03 + progress = 0.008817 +RE_201 = 3.6948697104E-03 + progress = 0.008611 +RE_202 = 3.6747689704E-03 + progress = 0.005440 +RE_203 = 3.6450414233E-03 + progress = 0.008090 +RE_204 = 3.6423719181E-03 + progress = 0.000732 +RE_205 = 3.6381395484E-03 + progress = 0.001162 +RE_206 = 3.6355813115E-03 + progress = 0.000703 +RE_207 = 3.6361185825E-03 - progress =-0.000148 +RE_208 = 3.6094151221E-03 + progress = 0.007344 +RE_209 = 3.5214782097E-03 + progress = 0.024363 +RE_210 = 3.4950907064E-03 + progress = 0.007493 +RE_211 = 3.4440635706E-03 + progress = 0.014600 +RE_212 = 3.1632937313E-03 + progress = 0.081523 +RE_213 = 3.1355684708E-03 + progress = 0.008765 +RE_214 = 3.1251580393E-03 + progress = 0.003320 +RE_215 = 3.0664417198E-03 + progress = 0.018788 +RE_216 = 3.0291545222E-03 + progress = 0.012160 +RE_217 = 2.7308723280E-03 + progress = 0.098470 +RE_218 = 2.6720974493E-03 + progress = 0.021522 +RE_219 = 2.6467840367E-03 + progress = 0.009473 +RE_220 = 2.6356765030E-03 + progress = 0.004197 +RE_221 = 2.3176767405E-03 + progress = 0.120652 +RE_222 = 2.0727784499E-03 + progress = 0.105665 +RE_223 = 1.9338366665E-03 + progress = 0.067032 +RE_224 = 1.8674400492E-03 + progress = 0.034334 +RE_225 = 1.8645349184E-03 + progress = 0.001556 +RE_226 = 1.8744283308E-03 - progress =-0.005306 +RE_227 = 1.8715613097E-03 -+ progress = 0.001530 +RE_228 = 1.8781774805E-03 - progress =-0.003535 +RE_229 = 1.8013811675E-03 + progress = 0.040889 +RE_230 = 1.7794509637E-03 + progress = 0.012174 +RE_231 = 1.7608546110E-03 + progress = 0.010451 +RE_232 = 1.7509553136E-03 + progress = 0.005622 +RE_233 = 1.7559596953E-03 - progress =-0.002858 +RE_234 = 1.7505620823E-03 + progress = 0.003074 +RE_235 = 1.7445016042E-03 + progress = 0.003462 +RE_236 = 1.7477760540E-03 - progress =-0.001877 +RE_237 = 1.7216873484E-03 + progress = 0.014927 +RE_238 = 1.6859280749E-03 + progress = 0.020770 +RE_239 = 1.6654926800E-03 + progress = 0.012121 +RE_240 = 1.6296032602E-03 + progress = 0.021549 +RE_241 = 1.5806238952E-03 + progress = 0.030056 +RE_242 = 1.5777763120E-03 + progress = 0.001802 +RE_243 = 1.5753031543E-03 + progress = 0.001567 +RE_244 = 1.5356670904E-03 + progress = 0.025161 +RE_245 = 1.5003609067E-03 + progress = 0.022991 +RE_246 = 1.3386240955E-03 + progress = 0.107799 +RE_247 = 1.3186900045E-03 + progress = 0.014891 +RE_248 = 1.1905053767E-03 + progress = 0.097206 +RE_249 = 1.1273434517E-03 + progress = 0.053055 +RE_250 = 1.0751018058E-03 + progress = 0.046340 +RE_251 = 1.0802680344E-03 - progress =-0.004805 +RE_252 = 1.0139600400E-03 + progress = 0.061381 +RE_253 = 9.0063907296E-04 + progress = 0.111761 +RE_254 = 7.8684945342E-04 + progress = 0.126343 +RE_255 = 7.6174341117E-04 + progress = 0.031907 +RE_256 = 7.2781138367E-04 + progress = 0.044545 +RE_257 = 7.2385409777E-04 + progress = 0.005437 +RE_258 = 7.1480500098E-04 + progress = 0.012501 +RE_259 = 7.1263949864E-04 + progress = 0.003030 +RE_260 = 6.9527742040E-04 + progress = 0.024363 +RE_261 = 6.7559171309E-04 + progress = 0.028313 +RE_262 = 6.6685879507E-04 + progress = 0.012926 +RE_263 = 6.6408987064E-04 + progress = 0.004152 +RE_264 = 6.6714671123E-04 - progress =-0.004603 +RE_265 = 6.7156614813E-04 - progress =-0.006624 +RE_266 = 6.3390809905E-04 + progress = 0.056075 +RE_267 = 6.1299757936E-04 + progress = 0.032987 +RE_268 = 6.1186987890E-04 + progress = 0.001840 +RE_269 = 5.8537707867E-04 + progress = 0.043298 +RE_270 = 5.6920918628E-04 + progress = 0.027620 +RE_271 = 5.3142028738E-04 + progress = 0.066388 +RE_272 = 5.1456063317E-04 + progress = 0.031726 +RE_273 = 4.5292607391E-04 + progress = 0.119781 +RE_274 = 4.3915196515E-04 + progress = 0.030411 +RE_275 = 3.8805274013E-04 + progress = 0.116359 +RE_276 = 3.6487038120E-04 + progress = 0.059740 +RE_277 = 3.5811483831E-04 + progress = 0.018515 +RE_278 = 3.5847134253E-04 - progress =-0.000996 +RE_279 = 2.9832266075E-04 + progress = 0.167792 +RE_280 = 2.7326181906E-04 + progress = 0.084006 +RE_281 = 2.6328855128E-04 + progress = 0.036497 +RE_282 = 2.4367554889E-04 + progress = 0.074492 +RE_283 = 2.3754836582E-04 + progress = 0.025145 +RE_284 = 2.2722584367E-04 + progress = 0.043454 +RE_285 = 2.1998791361E-04 + progress = 0.031853 +RE_286 = 2.1488060535E-04 + progress = 0.023216 +RE_287 = 2.1121016560E-04 + progress = 0.017081 +RE_288 = 2.0460947945E-04 + progress = 0.031252 +RE_289 = 2.0257045014E-04 + progress = 0.009965 +RE_290 = 2.0134195925E-04 + progress = 0.006065 +RE_291 = 1.8887262129E-04 + progress = 0.061931 +RE_292 = 1.8934350867E-04 - progress =-0.002493 +RE_293 = 1.9016172091E-04 - progress =-0.004321 +RE_294 = 1.7267580134E-04 + progress = 0.091953 +RE_295 = 1.6249127463E-04 + progress = 0.058981 +RE_296 = 1.4566603565E-04 + progress = 0.103545 +RE_297 = 1.3327997256E-04 + progress = 0.085031 +RE_298 = 1.2674466178E-04 + progress = 0.049034 +RE_299 = 1.2058721027E-04 + progress = 0.048582 +RE_300 = 1.1954840445E-04 + progress = 0.008615 +RE_301 = 1.1707252733E-04 + progress = 0.020710 +RE_302 = 1.1723351173E-04 - progress =-0.001375 +RE_303 = 1.1452699076E-04 + progress = 0.023087 +RE_304 = 1.1335297076E-04 + progress = 0.010251 +RE_305 = 1.1178261277E-04 + progress = 0.013854 +RE_306 = 1.1062272408E-04 + progress = 0.010376 +RE_307 = 1.1022301246E-04 + progress = 0.003613 +RE_308 = 1.0880305679E-04 + progress = 0.012883 +RE_309 = 1.0723839443E-04 + progress = 0.014381 +RE_310 = 1.0155312285E-04 + progress = 0.053015 +RE_311 = 1.0047493731E-04 + progress = 0.010617 +RE_312 = 1.0051027942E-04 - progress =-0.000352 +RE_313 = 9.9404997277E-05 + progress = 0.010997 +RE_314 = 9.8647050481E-05 + progress = 0.007625 +RE_315 = 9.8599514205E-05 + progress = 0.000482 +RE_316 = 9.8358591331E-05 + progress = 0.002443 +RE_317 = 9.8276541530E-05 + progress = 0.000834 +RE_318 = 9.7864125850E-05 + progress = 0.004196 +RE_319 = 9.7080451095E-05 + progress = 0.008008 +RE_320 = 9.6139742360E-05 + progress = 0.009690 +RE_321 = 9.6037149124E-05 + progress = 0.001067 +RE_322 = 9.5938626269E-05 + progress = 0.001026 +RE_323 = 9.5555170483E-05 + progress = 0.003997 +RE_324 = 9.5008465113E-05 + progress = 0.005721 +RE_325 = 9.4209442921E-05 + progress = 0.008410 +RE_326 = 9.3290002788E-05 + progress = 0.009760 +RE_327 = 9.2626883609E-05 + progress = 0.007108 +RE_328 = 9.2326981624E-05 + progress = 0.003238 +RE_329 = 8.8173312758E-05 + progress = 0.044989 +RE_330 = 8.2956602531E-05 + progress = 0.059164 +RE_331 = 7.8431316134E-05 + progress = 0.054550 +RE_332 = 6.7660671229E-05 + progress = 0.137326 +RE_333 = 6.2733219099E-05 + progress = 0.072826 +RE_334 = 6.1867836831E-05 + progress = 0.013795 +RE_335 = 6.0817008841E-05 + progress = 0.016985 +RE_336 = 5.9804121247E-05 + progress = 0.016655 +RE_337 = 5.8273017290E-05 + progress = 0.025602 +RE_338 = 5.7388552030E-05 + progress = 0.015178 +RE_339 = 5.7073088036E-05 + progress = 0.005497 +RE_340 = 5.6997959189E-05 + progress = 0.001316 +RE_341 = 5.6555401162E-05 + progress = 0.007764 +RE_342 = 5.5297542713E-05 + progress = 0.022241 +RE_343 = 5.4237700382E-05 + progress = 0.019166 +RE_344 = 5.3961961339E-05 + progress = 0.005084 +RE_345 = 5.3738476913E-05 + progress = 0.004142 +RE_346 = 5.1783873018E-05 + progress = 0.036373 +RE_347 = 5.1642749129E-05 + progress = 0.002725 +RE_348 = 5.1042481684E-05 + progress = 0.011623 +RE_349 = 4.9190021979E-05 + progress = 0.036293 +RE_350 = 4.7122750064E-05 + progress = 0.042026 +RE_351 = 4.7108494389E-05 + progress = 0.000303 +RE_352 = 4.4413315530E-05 + progress = 0.057212 +RE_353 = 3.9588599608E-05 + progress = 0.108632 +RE_354 = 3.6386257695E-05 + progress = 0.080891 +RE_355 = 3.4971237139E-05 + progress = 0.038889 +RE_356 = 3.0099567853E-05 + progress = 0.139305 +RE_357 = 2.6989767257E-05 + progress = 0.103317 +RE_358 = 2.4842175246E-05 + progress = 0.079571 +RE_359 = 2.0461940657E-05 + progress = 0.176323 +RE_360 = 1.8886388899E-05 + progress = 0.076999 +RE_361 = 1.7527569420E-05 + progress = 0.071947 +RE_362 = 1.7558777860E-05 - progress =-0.001781 +RE_363 = 1.6745720920E-05 + progress = 0.046305 +RE_364 = 1.6434110676E-05 + progress = 0.018608 +RE_365 = 1.6406774511E-05 + progress = 0.001663 +RE_366 = 1.6489633881E-05 - progress =-0.005050 +RE_367 = 1.6086532666E-05 + progress = 0.024446 +RE_368 = 1.5906397350E-05 + progress = 0.011198 +RE_369 = 1.5739420130E-05 + progress = 0.010497 +RE_370 = 1.5696162978E-05 + progress = 0.002748 +RE_371 = 1.5716686947E-05 - progress =-0.001308 +RE_372 = 1.5749261868E-05 - progress =-0.002073 +RE_373 = 1.5862002971E-05 - progress =-0.007159 +RE_374 = 1.5983024896E-05 - progress =-0.007630 +RE_375 = 1.6150752681E-05 - progress =-0.010494 +RE_376 = 1.6299563803E-05 - progress =-0.009214 +RE_377 = 1.6411802525E-05 - progress =-0.006886 +RE_378 = 1.6473205783E-05 - progress =-0.003741 +RE_379 = 1.6539408118E-05 - progress =-0.004019 +RE_380 = 1.6551021256E-05 - progress =-0.000702 +RE_381 = 1.6563024545E-05 - progress =-0.000725 +RE_382 = 1.6584562657E-05 - progress =-0.001300 +RE_383 = 1.6545924372E-05 -+ progress = 0.002330 +RE_384 = 1.6532269645E-05 -+ progress = 0.000825 +RE_385 = 1.6573838565E-05 - progress =-0.002514 +RE_386 = 1.6564840258E-05 -+ progress = 0.000543 +RE_387 = 1.6570089040E-05 - progress =-0.000317 +RE_388 = 1.6248879916E-05 -+ progress = 0.019385 +RE_389 = 1.5963540564E-05 -+ progress = 0.017561 +RE_390 = 1.5782738840E-05 -+ progress = 0.011326 +RE_391 = 1.4917390181E-05 + progress = 0.054829 +RE_392 = 1.4899457678E-05 + progress = 0.001202 +RE_393 = 1.3809829306E-05 + progress = 0.073132 +RE_394 = 1.3576289518E-05 + progress = 0.016911 +RE_395 = 1.3117092332E-05 + progress = 0.033823 +RE_396 = 1.3031208964E-05 + progress = 0.006547 +RE_397 = 1.2931882422E-05 + progress = 0.007622 +RE_398 = 1.2613591886E-05 + progress = 0.024613 +RE_399 = 1.2529147753E-05 + progress = 0.006695 +RE_400 = 1.2316892427E-05 + progress = 0.016941 +RE_401 = 1.2303811612E-05 + progress = 0.001062 +RE_402 = 1.1620077331E-05 + progress = 0.055571 +RE_403 = 1.1178640684E-05 + progress = 0.037989 +RE_404 = 1.0900132186E-05 + progress = 0.024914 +RE_405 = 1.0059417602E-05 + progress = 0.077129 +RE_406 = 9.7137587483E-06 + progress = 0.034362 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 406 +Total number of matrix-vector products: 406 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 1.0045 +--Everything below is processor times-- +Total time: 0.9866 + Initialization time: 0.0291 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.0216 + make particle: 0.0001 + Internal fields: 0.9567 + one solution: 0.9567 + matvec products: 0.9266 + incident beam: 0.0009 + init solver: 0.0030 + one iteration: 0.0028 + matvec products: 0.0027 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.5/CrossSec-Y new file mode 100644 index 00000000..c7c836dc --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.486431262e-24 +Qext = 8.228177417e-29 +Cabs = 1.289803396e-24 +Qabs = 7.13973895e-29 +Cenh = 1.4864312616E-24 +Crad = 1.9662786566E-25 + +EELS and Cathodoluminescence + +Peels = 3.0581697741E-03 +Pcl = 4.0454033163E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.5/log new file mode 100644 index 00000000..18516e47 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.5/log @@ -0,0 +1,290 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.5 -grid 13 -lambda 354.24056692460357 -m 0.1 1.42 ' +lambda: 354.2405669 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 0.1+1.42i +Dipoles/lambda: 30.7008 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.345015315 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:453.9940999+3872.01946i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.6698803024E-01 + progress = 0.033012 +RE_002 = 8.8253647145E-01 + progress = 0.087335 +RE_003 = 9.0259408386E-01 - progress =-0.022727 +RE_004 = 9.1587072600E-01 - progress =-0.014709 +RE_005 = 8.4880369613E-01 + progress = 0.073228 +RE_006 = 7.9295270302E-01 + progress = 0.065800 +RE_007 = 7.4265498415E-01 + progress = 0.063431 +RE_008 = 7.1581748675E-01 + progress = 0.036137 +RE_009 = 6.3742092798E-01 + progress = 0.109520 +RE_010 = 5.5624097305E-01 + progress = 0.127357 +RE_011 = 5.2069487497E-01 + progress = 0.063904 +RE_012 = 4.7452779731E-01 + progress = 0.088664 +RE_013 = 4.7326160314E-01 + progress = 0.002668 +RE_014 = 4.7868943970E-01 - progress =-0.011469 +RE_015 = 4.8116282156E-01 - progress =-0.005167 +RE_016 = 4.7428401518E-01 -+ progress = 0.014296 +RE_017 = 4.5909681591E-01 + progress = 0.032021 +RE_018 = 4.4917512799E-01 + progress = 0.021611 +RE_019 = 4.3581240406E-01 + progress = 0.029749 +RE_020 = 4.3512082295E-01 + progress = 0.001587 +RE_021 = 4.2791137794E-01 + progress = 0.016569 +RE_022 = 4.2634318124E-01 + progress = 0.003665 +RE_023 = 4.0422624699E-01 + progress = 0.051876 +RE_024 = 3.9472900389E-01 + progress = 0.023495 +RE_025 = 3.1975559978E-01 + progress = 0.189936 +RE_026 = 2.9165725915E-01 + progress = 0.087874 +RE_027 = 2.8505668140E-01 + progress = 0.022631 +RE_028 = 2.8528244309E-01 - progress =-0.000792 +RE_029 = 2.6960797242E-01 + progress = 0.054944 +RE_030 = 2.5600400362E-01 + progress = 0.050458 +RE_031 = 2.5271858264E-01 + progress = 0.012833 +RE_032 = 2.2231715159E-01 + progress = 0.120298 +RE_033 = 2.1350290434E-01 + progress = 0.039647 +RE_034 = 2.0619169398E-01 + progress = 0.034244 +RE_035 = 1.9822896457E-01 + progress = 0.038618 +RE_036 = 1.9970955356E-01 - progress =-0.007469 +RE_037 = 2.0139666644E-01 - progress =-0.008448 +RE_038 = 2.0270889993E-01 - progress =-0.006516 +RE_039 = 2.0454407418E-01 - progress =-0.009053 +RE_040 = 2.0695104597E-01 - progress =-0.011767 +RE_041 = 2.0957890847E-01 - progress =-0.012698 +RE_042 = 2.1157987104E-01 - progress =-0.009548 +RE_043 = 2.0659720278E-01 -+ progress = 0.023550 +RE_044 = 1.8688842921E-01 + progress = 0.095397 +RE_045 = 1.7392891734E-01 + progress = 0.069344 +RE_046 = 1.6891411189E-01 + progress = 0.028832 +RE_047 = 1.6234895289E-01 + progress = 0.038867 +RE_048 = 1.6353648163E-01 - progress =-0.007315 +RE_049 = 1.6434334103E-01 - progress =-0.004934 +RE_050 = 1.5300912367E-01 + progress = 0.068967 +RE_051 = 1.4714138616E-01 + progress = 0.038349 +RE_052 = 1.3000169090E-01 + progress = 0.116485 +RE_053 = 1.2876374145E-01 + progress = 0.009523 +RE_054 = 1.0779952335E-01 + progress = 0.162812 +RE_055 = 9.7030558748E-02 + progress = 0.099898 +RE_056 = 7.1921167069E-02 + progress = 0.258778 +RE_057 = 7.0800071904E-02 + progress = 0.015588 +RE_058 = 5.0184071970E-02 + progress = 0.291186 +RE_059 = 4.5666004323E-02 + progress = 0.090030 +RE_060 = 4.5554598595E-02 + progress = 0.002440 +RE_061 = 4.2078621478E-02 + progress = 0.076304 +RE_062 = 4.2218612258E-02 - progress =-0.003327 +RE_063 = 4.1631219868E-02 + progress = 0.013913 +RE_064 = 4.1437648108E-02 + progress = 0.004650 +RE_065 = 4.0066692570E-02 + progress = 0.033085 +RE_066 = 3.8992797788E-02 + progress = 0.026803 +RE_067 = 3.8844678598E-02 + progress = 0.003799 +RE_068 = 3.7758529143E-02 + progress = 0.027961 +RE_069 = 3.7223145063E-02 + progress = 0.014179 +RE_070 = 3.6309428218E-02 + progress = 0.024547 +RE_071 = 3.4741604967E-02 + progress = 0.043180 +RE_072 = 3.4165325085E-02 + progress = 0.016588 +RE_073 = 3.1795117608E-02 + progress = 0.069375 +RE_074 = 2.9859026823E-02 + progress = 0.060893 +RE_075 = 2.9311448848E-02 + progress = 0.018339 +RE_076 = 2.6741901097E-02 + progress = 0.087664 +RE_077 = 2.5898507771E-02 + progress = 0.031538 +RE_078 = 2.1206538188E-02 + progress = 0.181168 +RE_079 = 1.9066419384E-02 + progress = 0.100918 +RE_080 = 1.9139719667E-02 - progress =-0.003844 +RE_081 = 1.8134434943E-02 + progress = 0.052523 +RE_082 = 1.8057647298E-02 + progress = 0.004234 +RE_083 = 1.7857588030E-02 + progress = 0.011079 +RE_084 = 1.6998744488E-02 + progress = 0.048094 +RE_085 = 1.6000737661E-02 + progress = 0.058711 +RE_086 = 1.5166675386E-02 + progress = 0.052126 +RE_087 = 1.4663413810E-02 + progress = 0.033182 +RE_088 = 1.4316758030E-02 + progress = 0.023641 +RE_089 = 1.3350753026E-02 + progress = 0.067474 +RE_090 = 1.3322016511E-02 + progress = 0.002152 +RE_091 = 1.2602657057E-02 + progress = 0.053998 +RE_092 = 1.2458176453E-02 + progress = 0.011464 +RE_093 = 1.2270012657E-02 + progress = 0.015104 +RE_094 = 1.2188017864E-02 + progress = 0.006683 +RE_095 = 1.0969921897E-02 + progress = 0.099942 +RE_096 = 9.6854076409E-03 + progress = 0.117094 +RE_097 = 9.5016880486E-03 + progress = 0.018969 +RE_098 = 8.7316247812E-03 + progress = 0.081045 +RE_099 = 8.6919574471E-03 + progress = 0.004543 +RE_100 = 8.6442544210E-03 + progress = 0.005488 +RE_101 = 8.2287049309E-03 + progress = 0.048072 +RE_102 = 6.9703277296E-03 + progress = 0.152925 +RE_103 = 6.9152295107E-03 + progress = 0.007905 +RE_104 = 6.1573039031E-03 + progress = 0.109602 +RE_105 = 5.7838110124E-03 + progress = 0.060659 +RE_106 = 5.8517924092E-03 - progress =-0.011754 +RE_107 = 5.5775517227E-03 + progress = 0.046864 +RE_108 = 5.4442926107E-03 + progress = 0.023892 +RE_109 = 5.2245403036E-03 + progress = 0.040364 +RE_110 = 4.7523336560E-03 + progress = 0.090382 +RE_111 = 4.7602012651E-03 - progress =-0.001656 +RE_112 = 3.5576560573E-03 + progress = 0.252625 +RE_113 = 3.0755434626E-03 + progress = 0.135514 +RE_114 = 3.0994450070E-03 - progress =-0.007771 +RE_115 = 2.4123910850E-03 + progress = 0.221670 +RE_116 = 2.4569273244E-03 - progress =-0.018461 +RE_117 = 2.1735253640E-03 + progress = 0.115348 +RE_118 = 2.0352453564E-03 + progress = 0.063620 +RE_119 = 1.8909150039E-03 + progress = 0.070915 +RE_120 = 1.8363172030E-03 + progress = 0.028874 +RE_121 = 1.8531305322E-03 - progress =-0.009156 +RE_122 = 1.8215531617E-03 + progress = 0.017040 +RE_123 = 1.7705328102E-03 + progress = 0.028009 +RE_124 = 1.7618394899E-03 + progress = 0.004910 +RE_125 = 1.7618031658E-03 + progress = 0.000021 +RE_126 = 1.7752987665E-03 - progress =-0.007660 +RE_127 = 1.6041398902E-03 + progress = 0.096411 +RE_128 = 1.6411210821E-03 - progress =-0.023054 +RE_129 = 1.5685767344E-03 + progress = 0.044204 +RE_130 = 1.4662067837E-03 + progress = 0.065263 +RE_131 = 1.3676036245E-03 + progress = 0.067251 +RE_132 = 1.1298836963E-03 + progress = 0.173822 +RE_133 = 1.0891733892E-03 + progress = 0.036031 +RE_134 = 8.7274784093E-04 + progress = 0.198706 +RE_135 = 8.7084235458E-04 + progress = 0.002183 +RE_136 = 8.4469459757E-04 + progress = 0.030026 +RE_137 = 8.5210827833E-04 - progress =-0.008777 +RE_138 = 7.0508849516E-04 + progress = 0.172537 +RE_139 = 6.5387499921E-04 + progress = 0.072634 +RE_140 = 6.5720278707E-04 - progress =-0.005089 +RE_141 = 5.7703410945E-04 + progress = 0.121985 +RE_142 = 5.6181951145E-04 + progress = 0.026367 +RE_143 = 5.6330695456E-04 - progress =-0.002648 +RE_144 = 5.3727045354E-04 + progress = 0.046221 +RE_145 = 5.2809354706E-04 + progress = 0.017081 +RE_146 = 4.4841937647E-04 + progress = 0.150871 +RE_147 = 4.5379875822E-04 - progress =-0.011996 +RE_148 = 4.6063199586E-04 - progress =-0.015058 +RE_149 = 4.2996593146E-04 + progress = 0.066574 +RE_150 = 4.4694117970E-04 - progress =-0.039480 +RE_151 = 3.9430193717E-04 + progress = 0.117777 +RE_152 = 3.9407284500E-04 + progress = 0.000581 +RE_153 = 3.9999552405E-04 - progress =-0.015029 +RE_154 = 4.1229001754E-04 - progress =-0.030737 +RE_155 = 3.8586837470E-04 + progress = 0.064085 +RE_156 = 3.4380342337E-04 + progress = 0.109014 +RE_157 = 3.4182737978E-04 + progress = 0.005748 +RE_158 = 3.2880671264E-04 + progress = 0.038091 +RE_159 = 3.2830112772E-04 + progress = 0.001538 +RE_160 = 3.3241364655E-04 - progress =-0.012527 +RE_161 = 3.3357263160E-04 - progress =-0.003487 +RE_162 = 3.2486939089E-04 + progress = 0.026091 +RE_163 = 2.8448395681E-04 + progress = 0.124313 +RE_164 = 2.6445871397E-04 + progress = 0.070391 +RE_165 = 2.6360530834E-04 + progress = 0.003227 +RE_166 = 2.5010687093E-04 + progress = 0.051207 +RE_167 = 2.3633493374E-04 + progress = 0.055064 +RE_168 = 2.2171204029E-04 + progress = 0.061874 +RE_169 = 2.1488831230E-04 + progress = 0.030777 +RE_170 = 2.0484275571E-04 + progress = 0.046748 +RE_171 = 1.9779319967E-04 + progress = 0.034414 +RE_172 = 1.7705292049E-04 + progress = 0.104858 +RE_173 = 1.6519507387E-04 + progress = 0.066973 +RE_174 = 1.5554851684E-04 + progress = 0.058395 +RE_175 = 1.4747194151E-04 + progress = 0.051923 +RE_176 = 1.3969898395E-04 + progress = 0.052708 +RE_177 = 1.2753881256E-04 + progress = 0.087046 +RE_178 = 1.1435161144E-04 + progress = 0.103398 +RE_179 = 1.0896287065E-04 + progress = 0.047124 +RE_180 = 1.0367453035E-04 + progress = 0.048533 +RE_181 = 1.0229699256E-04 + progress = 0.013287 +RE_182 = 1.0244494071E-04 - progress =-0.001446 +RE_183 = 1.0096426070E-04 + progress = 0.014453 +RE_184 = 1.0007146264E-04 + progress = 0.008843 +RE_185 = 7.8307367181E-05 + progress = 0.217486 +RE_186 = 7.3044371584E-05 + progress = 0.067209 +RE_187 = 7.0036052513E-05 + progress = 0.041185 +RE_188 = 6.8592509846E-05 + progress = 0.020611 +RE_189 = 6.7107765043E-05 + progress = 0.021646 +RE_190 = 6.4767105652E-05 + progress = 0.034879 +RE_191 = 5.8581371234E-05 + progress = 0.095507 +RE_192 = 5.4268181678E-05 + progress = 0.073627 +RE_193 = 4.9941814301E-05 + progress = 0.079722 +RE_194 = 5.0144477311E-05 - progress =-0.004058 +RE_195 = 5.0637815660E-05 - progress =-0.009838 +RE_196 = 4.4978498183E-05 + progress = 0.111761 +RE_197 = 3.5635856221E-05 + progress = 0.207714 +RE_198 = 3.1172342475E-05 + progress = 0.125253 +RE_199 = 2.8884796880E-05 + progress = 0.073384 +RE_200 = 2.7678087171E-05 + progress = 0.041777 +RE_201 = 2.6080193163E-05 + progress = 0.057731 +RE_202 = 2.6210668812E-05 - progress =-0.005003 +RE_203 = 2.5181074721E-05 + progress = 0.039281 +RE_204 = 2.5155450108E-05 + progress = 0.001018 +RE_205 = 2.4207417509E-05 + progress = 0.037687 +RE_206 = 2.1594930142E-05 + progress = 0.107921 +RE_207 = 1.9571302589E-05 + progress = 0.093708 +RE_208 = 1.8707456017E-05 + progress = 0.044138 +RE_209 = 1.7797942191E-05 + progress = 0.048618 +RE_210 = 1.7620843816E-05 + progress = 0.009950 +RE_211 = 1.7669656580E-05 - progress =-0.002770 +RE_212 = 1.7367469537E-05 + progress = 0.017102 +RE_213 = 1.7579148299E-05 - progress =-0.012188 +RE_214 = 1.7803828431E-05 - progress =-0.012781 +RE_215 = 1.8119439547E-05 - progress =-0.017727 +RE_216 = 1.8167357755E-05 - progress =-0.002645 +RE_217 = 1.8023597272E-05 -+ progress = 0.007913 +RE_218 = 1.7653506604E-05 -+ progress = 0.020534 +RE_219 = 1.7108195939E-05 + progress = 0.030890 +RE_220 = 1.6318580003E-05 + progress = 0.046154 +RE_221 = 1.4853731887E-05 + progress = 0.089766 +RE_222 = 1.4455962536E-05 + progress = 0.026779 +RE_223 = 1.3988855267E-05 + progress = 0.032312 +RE_224 = 1.2149232906E-05 + progress = 0.131506 +RE_225 = 1.1880477423E-05 + progress = 0.022121 +RE_226 = 1.1418827579E-05 + progress = 0.038858 +RE_227 = 8.7626679672E-06 + progress = 0.232612 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 227 +Total number of matrix-vector products: 227 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.6218 +--Everything below is processor times-- +Total time: 0.6099 + Initialization time: 0.0325 + init interaction: 0.0000 + init Dmatrix: 0.0047 + FFT setup: 0.0270 + make particle: 0.0002 + Internal fields: 0.5766 + one solution: 0.5766 + matvec products: 0.5593 + incident beam: 0.0009 + init solver: 0.0031 + one iteration: 0.0029 + matvec products: 0.0028 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.62/CrossSec-Y new file mode 100644 index 00000000..399efd3d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.62/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.51039455e-24 +Qext = 8.360826797e-29 +Cabs = 1.364752364e-24 +Qabs = 7.554620839e-29 +Cenh = 1.5103945496E-24 +Crad = 1.4564218522E-25 + +EELS and Cathodoluminescence + +Peels = 3.0044615099E-03 +Pcl = 2.8970995680E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.62/log new file mode 100644 index 00000000..490e3490 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.62/log @@ -0,0 +1,183 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.62 -grid 13 -lambda 342.49778570058356 -m 0.14 1.14 ' +lambda: 342.4977857 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 0.14+1.14i +Dipoles/lambda: 29.6831 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.391130125 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:-910.3336519+566.1681324i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.9892277177E-01 + progress = 0.001077 +RE_002 = 1.0117583347E+00 - progress =-0.012849 +RE_003 = 1.0816133183E+00 - progress =-0.069043 +RE_004 = 1.1335058824E+00 - progress =-0.047977 +RE_005 = 9.9026893486E-01 + progress = 0.126366 +RE_006 = 9.7041431649E-01 + progress = 0.020050 +RE_007 = 8.5503532072E-01 + progress = 0.118897 +RE_008 = 8.4702730794E-01 + progress = 0.009366 +RE_009 = 6.7211192821E-01 + progress = 0.206505 +RE_010 = 5.9514723083E-01 + progress = 0.114512 +RE_011 = 5.3984210506E-01 + progress = 0.092927 +RE_012 = 5.0303322679E-01 + progress = 0.068185 +RE_013 = 4.8118691388E-01 + progress = 0.043429 +RE_014 = 4.6224110843E-01 + progress = 0.039373 +RE_015 = 3.9317984728E-01 + progress = 0.149405 +RE_016 = 3.4451368997E-01 + progress = 0.123776 +RE_017 = 3.2345577563E-01 + progress = 0.061124 +RE_018 = 3.0063351927E-01 + progress = 0.070558 +RE_019 = 2.8754267519E-01 + progress = 0.043544 +RE_020 = 2.6925987141E-01 + progress = 0.063583 +RE_021 = 2.6934568183E-01 - progress =-0.000319 +RE_022 = 2.3136294649E-01 + progress = 0.141019 +RE_023 = 1.9232104036E-01 + progress = 0.168747 +RE_024 = 1.7841501131E-01 + progress = 0.072306 +RE_025 = 1.4978755300E-01 + progress = 0.160454 +RE_026 = 1.4153371786E-01 + progress = 0.055104 +RE_027 = 1.2710309327E-01 + progress = 0.101959 +RE_028 = 1.1684832110E-01 + progress = 0.080681 +RE_029 = 8.6815104952E-02 + progress = 0.257027 +RE_030 = 8.2248894235E-02 + progress = 0.052597 +RE_031 = 8.0988364883E-02 + progress = 0.015326 +RE_032 = 7.7780741691E-02 + progress = 0.039606 +RE_033 = 7.7905262514E-02 - progress =-0.001601 +RE_034 = 7.6591099549E-02 + progress = 0.016869 +RE_035 = 7.6072104175E-02 + progress = 0.006776 +RE_036 = 6.0276394551E-02 + progress = 0.207641 +RE_037 = 5.4595133712E-02 + progress = 0.094253 +RE_038 = 4.7249002735E-02 + progress = 0.134557 +RE_039 = 4.5205257446E-02 + progress = 0.043255 +RE_040 = 4.2595022948E-02 + progress = 0.057742 +RE_041 = 4.1532654484E-02 + progress = 0.024941 +RE_042 = 4.0394827438E-02 + progress = 0.027396 +RE_043 = 3.4916616342E-02 + progress = 0.135617 +RE_044 = 2.9728454670E-02 + progress = 0.148587 +RE_045 = 2.5135954756E-02 + progress = 0.154482 +RE_046 = 2.3600628896E-02 + progress = 0.061081 +RE_047 = 2.2763724471E-02 + progress = 0.035461 +RE_048 = 2.2754758921E-02 + progress = 0.000394 +RE_049 = 2.3013718771E-02 - progress =-0.011380 +RE_050 = 2.2596102973E-02 + progress = 0.018146 +RE_051 = 2.2030755237E-02 + progress = 0.025020 +RE_052 = 1.9937802488E-02 + progress = 0.095001 +RE_053 = 1.7415660390E-02 + progress = 0.126501 +RE_054 = 1.5049457309E-02 + progress = 0.135866 +RE_055 = 1.2599423694E-02 + progress = 0.162799 +RE_056 = 9.8705028567E-03 + progress = 0.216591 +RE_057 = 9.2993639415E-03 + progress = 0.057863 +RE_058 = 8.5565470500E-03 + progress = 0.079878 +RE_059 = 8.5988901395E-03 - progress =-0.004949 +RE_060 = 7.8276965900E-03 + progress = 0.089685 +RE_061 = 7.2157685419E-03 + progress = 0.078175 +RE_062 = 6.8226347156E-03 + progress = 0.054483 +RE_063 = 5.7675422711E-03 + progress = 0.154646 +RE_064 = 5.1074587792E-03 + progress = 0.114448 +RE_065 = 4.9482113339E-03 + progress = 0.031179 +RE_066 = 3.9646394985E-03 + progress = 0.198773 +RE_067 = 3.6083050559E-03 + progress = 0.089878 +RE_068 = 2.6659557463E-03 + progress = 0.261161 +RE_069 = 2.5943480992E-03 + progress = 0.026860 +RE_070 = 2.4897628135E-03 + progress = 0.040313 +RE_071 = 2.6010773876E-03 - progress =-0.044709 +RE_072 = 2.2230397125E-03 + progress = 0.145339 +RE_073 = 2.0489018582E-03 + progress = 0.078333 +RE_074 = 1.9279548399E-03 + progress = 0.059030 +RE_075 = 1.5165513116E-03 + progress = 0.213389 +RE_076 = 1.2633730140E-03 + progress = 0.166943 +RE_077 = 8.9934189437E-04 + progress = 0.288142 +RE_078 = 7.4883588602E-04 + progress = 0.167351 +RE_079 = 7.6493479568E-04 - progress =-0.021499 +RE_080 = 7.8522530376E-04 - progress =-0.026526 +RE_081 = 7.7506618971E-04 -+ progress = 0.012938 +RE_082 = 7.9474759084E-04 - progress =-0.025393 +RE_083 = 6.5057191280E-04 + progress = 0.181411 +RE_084 = 6.5015404074E-04 + progress = 0.000642 +RE_085 = 4.3017790379E-04 + progress = 0.338345 +RE_086 = 3.2629035660E-04 + progress = 0.241499 +RE_087 = 3.3362457627E-04 - progress =-0.022478 +RE_088 = 3.0358323458E-04 + progress = 0.090045 +RE_089 = 2.7007377136E-04 + progress = 0.110380 +RE_090 = 2.6999566944E-04 + progress = 0.000289 +RE_091 = 2.7670535197E-04 - progress =-0.024851 +RE_092 = 1.9308974048E-04 + progress = 0.302183 +RE_093 = 1.4421815862E-04 + progress = 0.253103 +RE_094 = 1.3590745565E-04 + progress = 0.057626 +RE_095 = 1.3147381263E-04 + progress = 0.032623 +RE_096 = 1.2253567200E-04 + progress = 0.067984 +RE_097 = 1.1679549555E-04 + progress = 0.046845 +RE_098 = 1.1500611230E-04 + progress = 0.015321 +RE_099 = 1.0441808697E-04 + progress = 0.092065 +RE_100 = 9.7664308507E-05 + progress = 0.064680 +RE_101 = 8.2403260126E-05 + progress = 0.156260 +RE_102 = 7.6903684224E-05 + progress = 0.066740 +RE_103 = 6.3625617060E-05 + progress = 0.172658 +RE_104 = 5.9719456504E-05 + progress = 0.061393 +RE_105 = 5.7187517728E-05 + progress = 0.042397 +RE_106 = 5.0877911389E-05 + progress = 0.110332 +RE_107 = 4.4828414173E-05 + progress = 0.118902 +RE_108 = 3.8539660754E-05 + progress = 0.140285 +RE_109 = 3.4555722866E-05 + progress = 0.103372 +RE_110 = 3.0922226182E-05 + progress = 0.105149 +RE_111 = 2.6808474516E-05 + progress = 0.133035 +RE_112 = 1.7461801816E-05 + progress = 0.348646 +RE_113 = 1.7570621571E-05 - progress =-0.006232 +RE_114 = 1.7960367424E-05 - progress =-0.022182 +RE_115 = 1.7849004976E-05 -+ progress = 0.006200 +RE_116 = 1.5384016134E-05 + progress = 0.138102 +RE_117 = 1.1342959170E-05 + progress = 0.262679 +RE_118 = 1.1360047070E-05 - progress =-0.001506 +RE_119 = 1.0168341043E-05 + progress = 0.104903 +RE_120 = 9.8714449480E-06 + progress = 0.029198 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 120 +Total number of matrix-vector products: 120 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.3255 +--Everything below is processor times-- +Total time: 0.3127 + Initialization time: 0.0351 + init interaction: 0.0000 + init Dmatrix: 0.0074 + FFT setup: 0.0270 + make particle: 0.0001 + Internal fields: 0.2768 + one solution: 0.2768 + matvec products: 0.2673 + incident beam: 0.0009 + init solver: 0.0029 + one iteration: 0.0027 + matvec products: 0.0026 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.74/CrossSec-Y new file mode 100644 index 00000000..73e9d8c2 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.834917599e-25 +Qext = 3.783485728e-29 +Cabs = 6.179783725e-25 +Qabs = 3.420834734e-29 +Cenh = 6.8349175988E-25 +Crad = 6.5513387376E-26 + +EELS and Cathodoluminescence + +Peels = 1.3159715075E-03 +Pcl = 1.2613722096E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.74/log new file mode 100644 index 00000000..a7b88cb5 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.74/log @@ -0,0 +1,136 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.74 -grid 13 -lambda 331.5085519347894 -m 0.17 0.83 ' +lambda: 331.5085519 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 0.17+0.83i +Dipoles/lambda: 28.7307 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.437244936 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:-419.4481912+165.5683225i +x_0 = E_inc +RE_000 = 7.9648739815E-01 +RE_001 = 7.3080188314E-01 + progress = 0.082469 +RE_002 = 6.1602389048E-01 + progress = 0.157058 +RE_003 = 5.1937837823E-01 + progress = 0.156886 +RE_004 = 5.0208085492E-01 + progress = 0.033304 +RE_005 = 4.7825263290E-01 + progress = 0.047459 +RE_006 = 4.0213523914E-01 + progress = 0.159157 +RE_007 = 3.8450598246E-01 + progress = 0.043839 +RE_008 = 2.4020636442E-01 + progress = 0.375286 +RE_009 = 2.1119480940E-01 + progress = 0.120778 +RE_010 = 2.1740667310E-01 - progress =-0.029413 +RE_011 = 1.8104044648E-01 + progress = 0.167273 +RE_012 = 1.3409850134E-01 + progress = 0.259290 +RE_013 = 1.1726429954E-01 + progress = 0.125536 +RE_014 = 7.6441837389E-02 + progress = 0.348124 +RE_015 = 7.3745006573E-02 + progress = 0.035280 +RE_016 = 7.5229955067E-02 - progress =-0.020136 +RE_017 = 7.8422060335E-02 - progress =-0.042431 +RE_018 = 8.3147930888E-02 - progress =-0.060262 +RE_019 = 6.1878715837E-02 + progress = 0.255800 +RE_020 = 6.2800271005E-02 - progress =-0.014893 +RE_021 = 4.8154972820E-02 + progress = 0.233204 +RE_022 = 3.9882071632E-02 + progress = 0.171797 +RE_023 = 4.0717121908E-02 - progress =-0.020938 +RE_024 = 4.2792503713E-02 - progress =-0.050971 +RE_025 = 2.8380045014E-02 + progress = 0.336799 +RE_026 = 2.7060772433E-02 + progress = 0.046486 +RE_027 = 1.7065869901E-02 + progress = 0.369350 +RE_028 = 1.4724808168E-02 + progress = 0.137178 +RE_029 = 1.1746299367E-02 + progress = 0.202278 +RE_030 = 1.1447646989E-02 + progress = 0.025425 +RE_031 = 9.3273935161E-03 + progress = 0.185213 +RE_032 = 1.0009901112E-02 - progress =-0.073172 +RE_033 = 1.0624423601E-02 - progress =-0.061391 +RE_034 = 4.7439782693E-03 + progress = 0.553484 +RE_035 = 2.9055202715E-03 + progress = 0.387535 +RE_036 = 2.8229506928E-03 + progress = 0.028418 +RE_037 = 2.4218287713E-03 + progress = 0.142093 +RE_038 = 2.5020218667E-03 - progress =-0.033113 +RE_039 = 2.4941250068E-03 -+ progress = 0.003156 +RE_040 = 2.5777898504E-03 - progress =-0.033545 +RE_041 = 2.5212815711E-03 -+ progress = 0.021921 +RE_042 = 1.4269774347E-03 + progress = 0.434027 +RE_043 = 1.0966291913E-03 + progress = 0.231502 +RE_044 = 1.0356043256E-03 + progress = 0.055648 +RE_045 = 1.0053751932E-03 + progress = 0.029190 +RE_046 = 9.9094388662E-04 + progress = 0.014354 +RE_047 = 9.8079129577E-04 + progress = 0.010245 +RE_048 = 8.9074535296E-04 + progress = 0.091809 +RE_049 = 8.7572280166E-04 + progress = 0.016865 +RE_050 = 6.9108945171E-04 + progress = 0.210835 +RE_051 = 6.7982653726E-04 + progress = 0.016297 +RE_052 = 3.6930736926E-04 + progress = 0.456762 +RE_053 = 3.4904972535E-04 + progress = 0.054853 +RE_054 = 2.4040476615E-04 + progress = 0.311259 +RE_055 = 2.0169395038E-04 + progress = 0.161023 +RE_056 = 1.6366427141E-04 + progress = 0.188551 +RE_057 = 1.5753026088E-04 + progress = 0.037479 +RE_058 = 1.5676528472E-04 + progress = 0.004856 +RE_059 = 1.1929309393E-04 + progress = 0.239034 +RE_060 = 6.7876874379E-05 + progress = 0.431008 +RE_061 = 6.5478120702E-05 + progress = 0.035340 +RE_062 = 5.4489485274E-05 + progress = 0.167821 +RE_063 = 5.0684491235E-05 + progress = 0.069830 +RE_064 = 4.8145514666E-05 + progress = 0.050094 +RE_065 = 2.9706162532E-05 + progress = 0.382992 +RE_066 = 3.0952673166E-05 - progress =-0.041961 +RE_067 = 1.6059188696E-05 + progress = 0.481170 +RE_068 = 1.5129852915E-05 + progress = 0.057869 +RE_069 = 1.3071342571E-05 + progress = 0.136056 +RE_070 = 1.2578306136E-05 + progress = 0.037719 +RE_071 = 1.2017830700E-05 + progress = 0.044559 +RE_072 = 1.2646087223E-05 - progress =-0.052277 +RE_073 = 8.5044203629E-06 + progress = 0.327506 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 73 +Total number of matrix-vector products: 74 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.2131 +--Everything below is processor times-- +Total time: 0.2107 + Initialization time: 0.0286 + init interaction: 0.0000 + init Dmatrix: 0.0042 + FFT setup: 0.0238 + make particle: 0.0001 + Internal fields: 0.1816 + one solution: 0.1816 + matvec products: 0.1751 + incident beam: 0.0009 + init solver: 0.0027 + one iteration: 0.0016 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.87/CrossSec-Y new file mode 100644 index 00000000..5a96024b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.87/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.040757283e-25 +Qext = 1.129666297e-29 +Cabs = 1.973563011e-25 +Qabs = 1.09247074e-29 +Cenh = 2.0407572831E-25 +Crad = 6.7194271942E-27 + +EELS and Cathodoluminescence + +Peels = 3.7972150674E-04 +Pcl = 1.2502765712E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.87/log new file mode 100644 index 00000000..f5fca86d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.87/log @@ -0,0 +1,72 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.87 -grid 13 -lambda 320.3726057457655 -m 0.81 0.39 ' +lambda: 320.3726057 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 0.81+0.39i +Dipoles/lambda: 27.7656 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.487202648 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:-46.34611154+104.2276814i +x_0 = E_inc +RE_000 = 2.0409925373E-01 +RE_001 = 1.3992973459E-01 + progress = 0.314403 +RE_002 = 1.8533541432E-02 + progress = 0.867551 +RE_003 = 7.9269542547E-03 + progress = 0.572291 +RE_004 = 3.1804475695E-03 + progress = 0.598781 +RE_005 = 9.2363169995E-04 + progress = 0.709591 +RE_006 = 1.8774132739E-04 + progress = 0.796736 +RE_007 = 7.2854782449E-05 + progress = 0.611941 +RE_008 = 2.1518053861E-05 + progress = 0.704645 +RE_009 = 4.0384476808E-06 + progress = 0.812323 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 9 +Total number of matrix-vector products: 10 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0588 +--Everything below is processor times-- +Total time: 0.0585 + Initialization time: 0.0353 + init interaction: 0.0000 + init Dmatrix: 0.0073 + FFT setup: 0.0272 + make particle: 0.0001 + Internal fields: 0.0227 + one solution: 0.0227 + matvec products: 0.0210 + incident beam: 0.0010 + init solver: 0.0031 + one iteration: 0.0016 + matvec products: 0.0016 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.99/CrossSec-Y new file mode 100644 index 00000000..ee9b5a6a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.99/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.651507649e-25 +Qext = 1.467748689e-29 +Cabs = 2.531127481e-25 +Qabs = 1.401111946e-29 +Cenh = 2.6515076491E-25 +Crad = 1.2038016850E-26 + +EELS and Cathodoluminescence + +Peels = 4.7852517860E-04 +Pcl = 2.1725353744E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.99/log new file mode 100644 index 00000000..a13e2877 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.99/log @@ -0,0 +1,74 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.99 -grid 13 -lambda 310.737339407547 -m 1.13 0.62 ' +lambda: 310.7373394 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 1.13+0.62i +Dipoles/lambda: 26.9306 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.533317459 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:58.66486635+149.2380732i +x_0 = E_inc +RE_000 = 2.9007143391E-01 +RE_001 = 2.2914846284E-01 + progress = 0.210027 +RE_002 = 4.7418765365E-02 + progress = 0.793065 +RE_003 = 2.6583428547E-02 + progress = 0.439390 +RE_004 = 1.5034735310E-02 + progress = 0.434432 +RE_005 = 4.9910834323E-03 + progress = 0.668030 +RE_006 = 1.3360255668E-03 + progress = 0.732318 +RE_007 = 9.8467690943E-04 + progress = 0.262980 +RE_008 = 2.8279561829E-04 + progress = 0.712804 +RE_009 = 6.1728096052E-05 + progress = 0.781722 +RE_010 = 3.2172270923E-05 + progress = 0.478807 +RE_011 = 8.5519604294E-06 + progress = 0.734182 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 11 +Total number of matrix-vector products: 12 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0598 +--Everything below is processor times-- +Total time: 0.0581 + Initialization time: 0.0346 + init interaction: 0.0000 + init Dmatrix: 0.0073 + FFT setup: 0.0266 + make particle: 0.0001 + Internal fields: 0.0227 + one solution: 0.0227 + matvec products: 0.0211 + incident beam: 0.0007 + init solver: 0.0018 + one iteration: 0.0025 + matvec products: 0.0024 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.12/CrossSec-Y new file mode 100644 index 00000000..6389f1cd --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.272517079e-25 +Qext = 1.811510012e-29 +Cabs = 3.035677767e-25 +Qabs = 1.680407019e-29 +Cenh = 3.2725170790E-25 +Crad = 2.3683931231E-26 + +EELS and Cathodoluminescence + +Peels = 5.7196507523E-04 +Pcl = 4.1394379866E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.12/log new file mode 100644 index 00000000..a2b8f69d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.12/log @@ -0,0 +1,80 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.12 -grid 13 -lambda 300.9325204456584 -m 1.34 0.96 ' +lambda: 300.9325204 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 1.34+0.96i +Dipoles/lambda: 26.0808 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.58327517 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:154.2249345+190.2407356i +x_0 = E_inc +RE_000 = 4.4784122517E-01 +RE_001 = 4.0320473860E-01 + progress = 0.099670 +RE_002 = 1.4452741949E-01 + progress = 0.641553 +RE_003 = 1.0130520390E-01 + progress = 0.299059 +RE_004 = 7.5564706083E-02 + progress = 0.254089 +RE_005 = 4.8946311624E-02 + progress = 0.352260 +RE_006 = 1.7199584447E-02 + progress = 0.648603 +RE_007 = 1.6028938605E-02 + progress = 0.068062 +RE_008 = 9.1236031572E-03 + progress = 0.430804 +RE_009 = 2.2884468672E-03 + progress = 0.749173 +RE_010 = 1.4017552839E-03 + progress = 0.387464 +RE_011 = 5.8074506315E-04 + progress = 0.585702 +RE_012 = 2.2107065665E-04 + progress = 0.619333 +RE_013 = 1.3776495760E-04 + progress = 0.376828 +RE_014 = 5.1639406819E-05 + progress = 0.625163 +RE_015 = 2.5644031152E-05 + progress = 0.503402 +RE_016 = 1.3872962485E-05 + progress = 0.459018 +RE_017 = 9.2645636413E-06 + progress = 0.332186 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 17 +Total number of matrix-vector products: 18 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0875 +--Everything below is processor times-- +Total time: 0.0856 + Initialization time: 0.0359 + init interaction: 0.0000 + init Dmatrix: 0.0072 + FFT setup: 0.0280 + make particle: 0.0001 + Internal fields: 0.0489 + one solution: 0.0489 + matvec products: 0.0464 + incident beam: 0.0009 + init solver: 0.0033 + one iteration: 0.0029 + matvec products: 0.0028 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.24/CrossSec-Y new file mode 100644 index 00000000..d0927cfe --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.24/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.48750369e-25 +Qext = 1.930516388e-29 +Cabs = 3.194669087e-25 +Qabs = 1.768417062e-29 +Cenh = 3.4875036902E-25 +Crad = 2.9283460294E-26 + +EELS and Cathodoluminescence + +Peels = 5.9228894222E-04 +Pcl = 4.9732620415E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.24/log new file mode 100644 index 00000000..a46dfbc0 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.24/log @@ -0,0 +1,84 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.24 -grid 13 -lambda 292.4155623198378 -m 1.39 1.16 ' +lambda: 292.4155623 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 1.39+1.16i +Dipoles/lambda: 25.3427 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.629389981 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:200.2181926+207.6129491i +x_0 = E_inc +RE_000 = 5.3230600451E-01 +RE_001 = 5.0703051893E-01 + progress = 0.047483 +RE_002 = 2.1851942837E-01 + progress = 0.569021 +RE_003 = 1.5983112216E-01 + progress = 0.268572 +RE_004 = 1.2951374701E-01 + progress = 0.189684 +RE_005 = 9.7176545351E-02 + progress = 0.249682 +RE_006 = 4.2117631893E-02 + progress = 0.566586 +RE_007 = 3.9774827998E-02 + progress = 0.055625 +RE_008 = 2.8775151170E-02 + progress = 0.276549 +RE_009 = 8.5026271496E-03 + progress = 0.704515 +RE_010 = 5.4881136554E-03 + progress = 0.354539 +RE_011 = 2.6847888477E-03 + progress = 0.510799 +RE_012 = 1.3450883525E-03 + progress = 0.498997 +RE_013 = 8.8253029678E-04 + progress = 0.343887 +RE_014 = 3.7291251361E-04 + progress = 0.577451 +RE_015 = 2.0535072571E-04 + progress = 0.449333 +RE_016 = 1.2942497783E-04 + progress = 0.369737 +RE_017 = 8.9591254265E-05 + progress = 0.307775 +RE_018 = 4.9330642914E-05 + progress = 0.449381 +RE_019 = 3.2093333572E-05 + progress = 0.349424 +RE_020 = 1.6608872319E-05 + progress = 0.482482 +RE_021 = 7.8402648614E-06 + progress = 0.527947 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 21 +Total number of matrix-vector products: 22 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0948 +--Everything below is processor times-- +Total time: 0.0921 + Initialization time: 0.0349 + init interaction: 0.0000 + init Dmatrix: 0.0072 + FFT setup: 0.0269 + make particle: 0.0001 + Internal fields: 0.0564 + one solution: 0.0564 + matvec products: 0.0536 + incident beam: 0.0010 + init solver: 0.0029 + one iteration: 0.0029 + matvec products: 0.0029 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.36/CrossSec-Y new file mode 100644 index 00000000..892f7b3a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.36/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.481083743e-25 +Qext = 1.926962611e-29 +Cabs = 3.172030814e-25 +Qabs = 1.755885589e-29 +Cenh = 3.4810837434E-25 +Crad = 3.0905292969E-26 + +EELS and Cathodoluminescence + +Peels = 5.7492710929E-04 +Pcl = 5.1042411095E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.36/log new file mode 100644 index 00000000..0d49cb6a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.36/log @@ -0,0 +1,86 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.36 -grid 13 -lambda 284.36742757709 -m 1.41 1.26 ' +lambda: 284.3674276 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 1.41+1.26i +Dipoles/lambda: 24.6452 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.675504792 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:223.1049594+212.6034224i +x_0 = E_inc +RE_000 = 5.7361845148E-01 +RE_001 = 5.6894012687E-01 + progress = 0.008156 +RE_002 = 2.6316745299E-01 + progress = 0.537443 +RE_003 = 1.9400044102E-01 + progress = 0.262825 +RE_004 = 1.6388613609E-01 + progress = 0.155228 +RE_005 = 1.2349547943E-01 + progress = 0.246456 +RE_006 = 6.0698917362E-02 + progress = 0.508493 +RE_007 = 5.6375524407E-02 + progress = 0.071227 +RE_008 = 4.2585269440E-02 + progress = 0.244614 +RE_009 = 1.5201947906E-02 + progress = 0.643023 +RE_010 = 1.0054731116E-02 + progress = 0.338589 +RE_011 = 5.2963451882E-03 + progress = 0.473248 +RE_012 = 3.2348035742E-03 + progress = 0.389239 +RE_013 = 2.0286897711E-03 + progress = 0.372855 +RE_014 = 9.0653452196E-04 + progress = 0.553143 +RE_015 = 5.1963465901E-04 + progress = 0.426790 +RE_016 = 3.4178505482E-04 + progress = 0.342259 +RE_017 = 2.2928594944E-04 + progress = 0.329152 +RE_018 = 1.4499094813E-04 + progress = 0.367641 +RE_019 = 8.7998921580E-05 + progress = 0.393073 +RE_020 = 4.7444167655E-05 + progress = 0.460855 +RE_021 = 2.5886213276E-05 + progress = 0.454386 +RE_022 = 1.5220948308E-05 + progress = 0.412006 +RE_023 = 9.7594289936E-06 + progress = 0.358816 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 23 +Total number of matrix-vector products: 24 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1048 +--Everything below is processor times-- +Total time: 0.1034 + Initialization time: 0.0349 + init interaction: 0.0000 + init Dmatrix: 0.0073 + FFT setup: 0.0267 + make particle: 0.0002 + Internal fields: 0.0677 + one solution: 0.0677 + matvec products: 0.0639 + incident beam: 0.0014 + init solver: 0.0038 + one iteration: 0.0029 + matvec products: 0.0028 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.49/CrossSec-Y new file mode 100644 index 00000000..2e8e0161 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.49/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.43080613e-25 +Qext = 1.899131312e-29 +Cabs = 3.120774793e-25 +Qabs = 1.72751269e-29 +Cenh = 3.4308061295E-25 +Crad = 3.1003133621E-26 + +EELS and Cathodoluminescence + +Peels = 5.5021780717E-04 +Pcl = 4.9721481052E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.49/log new file mode 100644 index 00000000..1a839987 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.49/log @@ -0,0 +1,88 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.49 -grid 13 -lambda 276.1340722129426 -m 1.41 1.33 ' +lambda: 276.1340722 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 1.41+1.33i +Dipoles/lambda: 23.9316 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.725462503 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:238.177413+217.2750539i +x_0 = E_inc +RE_000 = 6.0520169204E-01 +RE_001 = 6.2312889633E-01 - progress =-0.029622 +RE_002 = 3.0132618338E-01 + progress = 0.516430 +RE_003 = 2.2143121774E-01 + progress = 0.265144 +RE_004 = 1.9351401594E-01 + progress = 0.126076 +RE_005 = 1.4169817184E-01 + progress = 0.267763 +RE_006 = 7.6368779975E-02 + progress = 0.461046 +RE_007 = 6.8858474007E-02 + progress = 0.098343 +RE_008 = 5.1793547782E-02 + progress = 0.247826 +RE_009 = 2.2853249382E-02 + progress = 0.558763 +RE_010 = 1.5475441456E-02 + progress = 0.322834 +RE_011 = 8.7461372742E-03 + progress = 0.434838 +RE_012 = 6.3116498823E-03 + progress = 0.278350 +RE_013 = 3.5698866499E-03 + progress = 0.434397 +RE_014 = 1.6882298637E-03 + progress = 0.527091 +RE_015 = 1.0082935829E-03 + progress = 0.402751 +RE_016 = 6.8127376777E-04 + progress = 0.324330 +RE_017 = 4.2610292129E-04 + progress = 0.374550 +RE_018 = 2.9555225263E-04 + progress = 0.306383 +RE_019 = 1.5973715402E-04 + progress = 0.459530 +RE_020 = 9.5128396070E-05 + progress = 0.404469 +RE_021 = 5.6969391660E-05 + progress = 0.401132 +RE_022 = 3.8106624460E-05 + progress = 0.331104 +RE_023 = 2.5355910048E-05 + progress = 0.334606 +RE_024 = 1.4699463550E-05 + progress = 0.420275 +RE_025 = 5.6322534742E-06 + progress = 0.616840 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 25 +Total number of matrix-vector products: 26 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1074 +--Everything below is processor times-- +Total time: 0.1059 + Initialization time: 0.0356 + init interaction: 0.0000 + init Dmatrix: 0.0072 + FFT setup: 0.0277 + make particle: 0.0001 + Internal fields: 0.0695 + one solution: 0.0695 + matvec products: 0.0661 + incident beam: 0.0010 + init solver: 0.0029 + one iteration: 0.0027 + matvec products: 0.0026 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.61/CrossSec-Y new file mode 100644 index 00000000..297ffae4 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.61/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.401889072e-25 +Qext = 1.883124202e-29 +Cabs = 3.100055055e-25 +Qabs = 1.716043227e-29 +Cenh = 3.4018890717E-25 +Crad = 3.0183401723E-26 + +EELS and Cathodoluminescence + +Peels = 5.3137856067E-04 +Pcl = 4.7146782936E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.61/log new file mode 100644 index 00000000..a92aabf0 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.61/log @@ -0,0 +1,89 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.61 -grid 13 -lambda 268.9462004850569 -m 1.38 1.37 ' +lambda: 268.9462005 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 1.38+1.37i +Dipoles/lambda: 23.3087 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.771577314 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:245.5589261+225.9924811i +x_0 = E_inc +RE_000 = 6.3106375002E-01 +RE_001 = 6.7014572638E-01 - progress =-0.061930 +RE_002 = 3.3282461791E-01 + progress = 0.503355 +RE_003 = 2.4215876247E-01 + progress = 0.272413 +RE_004 = 2.1756511249E-01 + progress = 0.101560 +RE_005 = 1.5286593946E-01 + progress = 0.297378 +RE_006 = 8.7485715646E-02 + progress = 0.427696 +RE_007 = 7.6257166113E-02 + progress = 0.128347 +RE_008 = 5.6010808079E-02 + progress = 0.265501 +RE_009 = 2.9616572377E-02 + progress = 0.471235 +RE_010 = 2.0466068787E-02 + progress = 0.308966 +RE_011 = 1.2517142552E-02 + progress = 0.388395 +RE_012 = 1.0079303711E-02 + progress = 0.194760 +RE_013 = 4.9755699769E-03 + progress = 0.506358 +RE_014 = 2.4936680546E-03 + progress = 0.498818 +RE_015 = 1.5729605174E-03 + progress = 0.369218 +RE_016 = 1.1179501400E-03 + progress = 0.289270 +RE_017 = 6.4743746289E-04 + progress = 0.420871 +RE_018 = 4.4653603368E-04 + progress = 0.310302 +RE_019 = 2.2633055472E-04 + progress = 0.493142 +RE_020 = 1.4526815081E-04 + progress = 0.358159 +RE_021 = 9.2112730560E-05 + progress = 0.365912 +RE_022 = 6.5741756602E-05 + progress = 0.286290 +RE_023 = 4.1807755555E-05 + progress = 0.364061 +RE_024 = 2.9419028055E-05 + progress = 0.296326 +RE_025 = 1.0672947072E-05 + progress = 0.637209 +RE_026 = 7.3598658798E-06 + progress = 0.310419 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 26 +Total number of matrix-vector products: 27 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1147 +--Everything below is processor times-- +Total time: 0.1122 + Initialization time: 0.0320 + init interaction: 0.0000 + init Dmatrix: 0.0046 + FFT setup: 0.0267 + make particle: 0.0001 + Internal fields: 0.0795 + one solution: 0.0795 + matvec products: 0.0758 + incident beam: 0.0010 + init solver: 0.0031 + one iteration: 0.0029 + matvec products: 0.0028 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.74/CrossSec-Y new file mode 100644 index 00000000..6326ca24 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.337867659e-25 +Qext = 1.847684989e-29 +Cabs = 3.05131904e-25 +Qabs = 1.689065284e-29 +Cenh = 3.3378676586E-25 +Crad = 2.8654861885E-26 + +EELS and Cathodoluminescence + +Peels = 5.0707894408E-04 +Pcl = 4.3531615371E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.74/log new file mode 100644 index 00000000..89c7d320 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.74/log @@ -0,0 +1,91 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.74 -grid 13 -lambda 261.57003886837816 -m 1.35 1.39 ' +lambda: 261.5700389 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 1.35+1.39i +Dipoles/lambda: 22.6694 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.821535026 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:248.9568529+233.8288752i +x_0 = E_inc +RE_000 = 6.5063997036E-01 +RE_001 = 7.1139933923E-01 - progress =-0.093384 +RE_002 = 3.5921030974E-01 + progress = 0.495065 +RE_003 = 2.5842987363E-01 + progress = 0.280561 +RE_004 = 2.3842850612E-01 + progress = 0.077396 +RE_005 = 1.6010419185E-01 + progress = 0.328502 +RE_006 = 9.5771756222E-02 + progress = 0.401816 +RE_007 = 8.0480020282E-02 + progress = 0.159669 +RE_008 = 5.7113995570E-02 + progress = 0.290333 +RE_009 = 3.5364031934E-02 + progress = 0.380817 +RE_010 = 2.4741061904E-02 + progress = 0.300389 +RE_011 = 1.6677705578E-02 + progress = 0.325910 +RE_012 = 1.4548346068E-02 + progress = 0.127677 +RE_013 = 6.0991353142E-03 + progress = 0.580768 +RE_014 = 3.2861250364E-03 + progress = 0.461215 +RE_015 = 2.2711218407E-03 + progress = 0.308875 +RE_016 = 1.7403480401E-03 + progress = 0.233706 +RE_017 = 9.3531785307E-04 + progress = 0.462569 +RE_018 = 5.9177265138E-04 + progress = 0.367303 +RE_019 = 3.0206904294E-04 + progress = 0.489552 +RE_020 = 1.9668024629E-04 + progress = 0.348890 +RE_021 = 1.2724029977E-04 + progress = 0.353060 +RE_022 = 9.0968949865E-05 + progress = 0.285062 +RE_023 = 5.1355424206E-05 + progress = 0.435462 +RE_024 = 3.8408750150E-05 + progress = 0.252099 +RE_025 = 2.3116761458E-05 + progress = 0.398138 +RE_026 = 2.4800304625E-05 - progress =-0.072828 +RE_027 = 1.1229952997E-05 + progress = 0.547185 +RE_028 = 6.7487667293E-06 + progress = 0.399039 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 28 +Total number of matrix-vector products: 29 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1193 +--Everything below is processor times-- +Total time: 0.1163 + Initialization time: 0.0368 + init interaction: 0.0000 + init Dmatrix: 0.0073 + FFT setup: 0.0287 + make particle: 0.0001 + Internal fields: 0.0788 + one solution: 0.0788 + matvec products: 0.0752 + incident beam: 0.0010 + init solver: 0.0028 + one iteration: 0.0026 + matvec products: 0.0025 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.86/CrossSec-Y new file mode 100644 index 00000000..a1e26d66 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.86/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.247065391e-25 +Qext = 1.797421167e-29 +Cabs = 2.978533374e-25 +Qabs = 1.648774597e-29 +Cenh = 3.2470653915E-25 +Crad = 2.6853201795E-26 + +EELS and Cathodoluminescence + +Peels = 4.8110466824E-04 +Pcl = 3.9787313106E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.86/log new file mode 100644 index 00000000..ad8c0703 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.86/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.86 -grid 13 -lambda 255.11151939014658 -m 1.33 1.39 ' +lambda: 255.1115194 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 1.33+1.39i +Dipoles/lambda: 22.1097 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.867649837 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:248.173718+238.663477i +x_0 = E_inc +RE_000 = 6.6009636999E-01 +RE_001 = 7.3788557106E-01 - progress =-0.117845 +RE_002 = 3.7504942961E-01 + progress = 0.491724 +RE_003 = 2.6725356676E-01 + progress = 0.287418 +RE_004 = 2.5218511930E-01 + progress = 0.056383 +RE_005 = 1.6275401848E-01 + progress = 0.354625 +RE_006 = 1.0027006347E-01 + progress = 0.383917 +RE_007 = 8.2313879062E-02 + progress = 0.179078 +RE_008 = 5.6118192210E-02 + progress = 0.318241 +RE_009 = 3.8092117209E-02 + progress = 0.321216 +RE_010 = 2.6338878512E-02 + progress = 0.308548 +RE_011 = 1.8924653001E-02 + progress = 0.281494 +RE_012 = 1.7228141191E-02 + progress = 0.089646 +RE_013 = 6.5051515738E-03 + progress = 0.622411 +RE_014 = 3.7882376857E-03 + progress = 0.417656 +RE_015 = 2.9729886419E-03 + progress = 0.215205 +RE_016 = 2.1478248972E-03 + progress = 0.277554 +RE_017 = 1.1760077068E-03 + progress = 0.452466 +RE_018 = 6.7905568137E-04 + progress = 0.422575 +RE_019 = 3.6670246438E-04 + progress = 0.459982 +RE_020 = 2.2803255679E-04 + progress = 0.378154 +RE_021 = 1.4705070022E-04 + progress = 0.355133 +RE_022 = 1.0009855054E-04 + progress = 0.319292 +RE_023 = 5.3202662070E-05 + progress = 0.468497 +RE_024 = 3.8996266119E-05 + progress = 0.267024 +RE_025 = 2.1170430836E-05 + progress = 0.457116 +RE_026 = 1.7220814341E-05 + progress = 0.186563 +RE_027 = 9.5335707111E-06 + progress = 0.446393 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1207 +--Everything below is processor times-- +Total time: 0.1181 + Initialization time: 0.0373 + init interaction: 0.0000 + init Dmatrix: 0.0093 + FFT setup: 0.0273 + make particle: 0.0001 + Internal fields: 0.0801 + one solution: 0.0801 + matvec products: 0.0765 + incident beam: 0.0010 + init solver: 0.0030 + one iteration: 0.0028 + matvec products: 0.0028 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.98/CrossSec-Y new file mode 100644 index 00000000..2dca8ea1 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.98/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.159560106e-25 +Qext = 1.748982397e-29 +Cabs = 2.9077298e-25 +Qabs = 1.609581102e-29 +Cenh = 3.1595601063E-25 +Crad = 2.5183030636E-26 + +EELS and Cathodoluminescence + +Peels = 4.5685889424E-04 +Pcl = 3.6413586521E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.98/log new file mode 100644 index 00000000..9421f5b2 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.98/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.98 -grid 13 -lambda 248.96425386267316 -m 1.31 1.39 ' +lambda: 248.9642539 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 1.31+1.39i +Dipoles/lambda: 21.5769 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.913764648 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:247.3858608+243.6402221i +x_0 = E_inc +RE_000 = 6.6967750759E-01 +RE_001 = 7.6045973687E-01 - progress =-0.135561 +RE_002 = 3.9068962954E-01 + progress = 0.486245 +RE_003 = 2.7639951588E-01 + progress = 0.292534 +RE_004 = 2.6672783485E-01 + progress = 0.034992 +RE_005 = 1.6688563423E-01 + progress = 0.374322 +RE_006 = 1.0636176927E-01 + progress = 0.362667 +RE_007 = 8.6500902468E-02 + progress = 0.186729 +RE_008 = 5.6736803632E-02 + progress = 0.344090 +RE_009 = 4.0490925096E-02 + progress = 0.286338 +RE_010 = 2.7013176403E-02 + progress = 0.332859 +RE_011 = 2.0002621273E-02 + progress = 0.259524 +RE_012 = 1.8062495773E-02 + progress = 0.096994 +RE_013 = 6.8788826198E-03 + progress = 0.619162 +RE_014 = 4.3884408660E-03 + progress = 0.362042 +RE_015 = 3.9793041695E-03 + progress = 0.093231 +RE_016 = 2.2426856201E-03 + progress = 0.436413 +RE_017 = 1.3871700012E-03 + progress = 0.381469 +RE_018 = 7.8258418957E-04 + progress = 0.435841 +RE_019 = 4.5657338741E-04 + progress = 0.416582 +RE_020 = 2.6342024378E-04 + progress = 0.423050 +RE_021 = 1.6991243360E-04 + progress = 0.354976 +RE_022 = 1.0900710190E-04 + progress = 0.358451 +RE_023 = 6.2055754170E-05 + progress = 0.430718 +RE_024 = 4.6353027038E-05 + progress = 0.253042 +RE_025 = 2.2469053219E-05 + progress = 0.515262 +RE_026 = 1.7411437026E-05 + progress = 0.225093 +RE_027 = 8.7216107891E-06 + progress = 0.499087 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1220 +--Everything below is processor times-- +Total time: 0.1161 + Initialization time: 0.0353 + init interaction: 0.0000 + init Dmatrix: 0.0074 + FFT setup: 0.0272 + make particle: 0.0001 + Internal fields: 0.0801 + one solution: 0.0801 + matvec products: 0.0764 + incident beam: 0.0010 + init solver: 0.0029 + one iteration: 0.0027 + matvec products: 0.0026 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/5.11/CrossSec-Y new file mode 100644 index 00000000..499a7b1f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/5.11/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.036908821e-25 +Qext = 1.681088472e-29 +Cabs = 2.80403425e-25 +Qabs = 1.552180171e-29 +Cenh = 3.0369088211E-25 +Crad = 2.3287457063E-26 + +EELS and Cathodoluminescence + +Peels = 4.2795258922E-04 +Pcl = 3.2816024891E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/5.11/log new file mode 100644 index 00000000..1334ee5b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/13/5.11/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/5.11 -grid 13 -lambda 242.63052529082435 -m 1.3 1.38 ' +lambda: 242.6305253 +shape: sphere; diameter:150 +box dimensions: 13x13x13 +refractive index: 1.3+1.38i +Dipoles/lambda: 21.028 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 1189 +Volume-equivalent size parameter: 1.963722359 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 26x26x26 +Memory usage for MatVec matrices: 0.7 MB +Total memory usage: 1.2 MB + +here we go, calc Y + +CoupleConstant:244.4284656+245.7684709i +x_0 = E_inc +RE_000 = 6.7264562583E-01 +RE_001 = 7.6969425477E-01 - progress =-0.144279 +RE_002 = 3.9979702552E-01 + progress = 0.480577 +RE_003 = 2.8149792591E-01 + progress = 0.295898 +RE_004 = 2.7809317584E-01 + progress = 0.012095 +RE_005 = 1.6904300121E-01 + progress = 0.392135 +RE_006 = 1.1183254380E-01 + progress = 0.338437 +RE_007 = 9.0571318230E-02 + progress = 0.190117 +RE_008 = 5.7208829695E-02 + progress = 0.368356 +RE_009 = 4.1726524672E-02 + progress = 0.270628 +RE_010 = 2.6122130175E-02 + progress = 0.373968 +RE_011 = 2.0020216376E-02 + progress = 0.233592 +RE_012 = 1.6807601376E-02 + progress = 0.160469 +RE_013 = 7.0398370613E-03 + progress = 0.581152 +RE_014 = 4.9915753123E-03 + progress = 0.290953 +RE_015 = 4.6040006698E-03 + progress = 0.077646 +RE_016 = 2.0900617549E-03 + progress = 0.546034 +RE_017 = 1.4467767884E-03 + progress = 0.307783 +RE_018 = 8.4705558407E-04 + progress = 0.414522 +RE_019 = 5.2760524420E-04 + progress = 0.377130 +RE_020 = 2.7816071071E-04 + progress = 0.472786 +RE_021 = 1.8047747283E-04 + progress = 0.351176 +RE_022 = 1.1040894608E-04 + progress = 0.388240 +RE_023 = 7.2201375122E-05 + progress = 0.346055 +RE_024 = 4.5764948753E-05 + progress = 0.366149 +RE_025 = 2.3718581053E-05 + progress = 0.481730 +RE_026 = 1.7336006620E-05 + progress = 0.269096 +RE_027 = 8.1375633805E-06 + progress = 0.530598 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1194 +--Everything below is processor times-- +Total time: 0.1173 + Initialization time: 0.0372 + init interaction: 0.0000 + init Dmatrix: 0.0073 + FFT setup: 0.0292 + make particle: 0.0001 + Internal fields: 0.0797 + one solution: 0.0797 + matvec products: 0.0761 + incident beam: 0.0010 + init solver: 0.0029 + one iteration: 0.0028 + matvec products: 0.0028 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.0/CrossSec-Y new file mode 100644 index 00000000..962a2bbc --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.923277484e-25 +Qext = 3.880066108e-29 +Cabs = 4.408101252e-25 +Qabs = 2.470466381e-29 +Cenh = 6.9232774837E-25 +Crad = 2.5151762318E-25 + +EELS and Cathodoluminescence + +Peels = 1.6617867394E-03 +Pcl = 6.0371500623E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.0/log new file mode 100644 index 00000000..4977d5b7 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.0/log @@ -0,0 +1,964 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.0 -grid 16 -lambda 413.2806614120375 -m 0.05 2.28 ' +lambda: 413.2806614 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.05+2.28i +Dipoles/lambda: 44.0833 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.145766591 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:380.4260971+13.10660408i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.2836440805E-01 + progress = 0.271636 +RE_002 = 6.3160053531E-01 + progress = 0.132851 +RE_003 = 6.3850903833E-01 - progress =-0.010938 +RE_004 = 6.1507602287E-01 + progress = 0.036700 +RE_005 = 5.9229251620E-01 + progress = 0.037042 +RE_006 = 5.7442769583E-01 + progress = 0.030162 +RE_007 = 5.4998253808E-01 + progress = 0.042556 +RE_008 = 4.4559444513E-01 + progress = 0.189803 +RE_009 = 4.2640499805E-01 + progress = 0.043065 +RE_010 = 3.7855196438E-01 + progress = 0.112224 +RE_011 = 3.7458245096E-01 + progress = 0.010486 +RE_012 = 3.7437770003E-01 + progress = 0.000547 +RE_013 = 3.6385532164E-01 + progress = 0.028106 +RE_014 = 3.5793714511E-01 + progress = 0.016265 +RE_015 = 3.6274613139E-01 - progress =-0.013435 +RE_016 = 3.6630820482E-01 - progress =-0.009820 +RE_017 = 3.6467121906E-01 -+ progress = 0.004469 +RE_018 = 3.6285696126E-01 -+ progress = 0.004975 +RE_019 = 3.5062715667E-01 + progress = 0.033704 +RE_020 = 3.3923528252E-01 + progress = 0.032490 +RE_021 = 3.3367124492E-01 + progress = 0.016402 +RE_022 = 3.0977450605E-01 + progress = 0.071618 +RE_023 = 2.9993804674E-01 + progress = 0.031754 +RE_024 = 2.8541183120E-01 + progress = 0.048431 +RE_025 = 2.7148233114E-01 + progress = 0.048805 +RE_026 = 2.5995689872E-01 + progress = 0.042454 +RE_027 = 2.5036392225E-01 + progress = 0.036902 +RE_028 = 2.4552006223E-01 + progress = 0.019347 +RE_029 = 2.4396312132E-01 + progress = 0.006341 +RE_030 = 2.4512077426E-01 - progress =-0.004745 +RE_031 = 2.4749078574E-01 - progress =-0.009669 +RE_032 = 2.4970468754E-01 - progress =-0.008945 +RE_033 = 2.4913928783E-01 -+ progress = 0.002264 +RE_034 = 2.5060425354E-01 - progress =-0.005880 +RE_035 = 2.4637845321E-01 -+ progress = 0.016862 +RE_036 = 2.3675340775E-01 + progress = 0.039066 +RE_037 = 2.3519208873E-01 + progress = 0.006595 +RE_038 = 2.2778786523E-01 + progress = 0.031482 +RE_039 = 2.2143219792E-01 + progress = 0.027902 +RE_040 = 2.2187161535E-01 - progress =-0.001984 +RE_041 = 2.2269706415E-01 - progress =-0.003720 +RE_042 = 2.0187402014E-01 + progress = 0.093504 +RE_043 = 1.9041906015E-01 + progress = 0.056743 +RE_044 = 1.8394142543E-01 + progress = 0.034018 +RE_045 = 1.8350656179E-01 + progress = 0.002364 +RE_046 = 1.8387031377E-01 - progress =-0.001982 +RE_047 = 1.8368405401E-01 -+ progress = 0.001013 +RE_048 = 1.8390525213E-01 - progress =-0.001204 +RE_049 = 1.8418542652E-01 - progress =-0.001523 +RE_050 = 1.8470525018E-01 - progress =-0.002822 +RE_051 = 1.8487507498E-01 - progress =-0.000919 +RE_052 = 1.8487294830E-01 -+ progress = 0.000012 +RE_053 = 1.8506804879E-01 - progress =-0.001055 +RE_054 = 1.8499959164E-01 -+ progress = 0.000370 +RE_055 = 1.8513194097E-01 - progress =-0.000715 +RE_056 = 1.8504707761E-01 -+ progress = 0.000458 +RE_057 = 1.8452461730E-01 -+ progress = 0.002823 +RE_058 = 1.8432674191E-01 -+ progress = 0.001072 +RE_059 = 1.8269588911E-01 + progress = 0.008848 +RE_060 = 1.8100982314E-01 + progress = 0.009229 +RE_061 = 1.8090235843E-01 + progress = 0.000594 +RE_062 = 1.8060492449E-01 + progress = 0.001644 +RE_063 = 1.8024042734E-01 + progress = 0.002018 +RE_064 = 1.8066946015E-01 - progress =-0.002380 +RE_065 = 1.8091269774E-01 - progress =-0.001346 +RE_066 = 1.7902717894E-01 + progress = 0.010422 +RE_067 = 1.7727051927E-01 + progress = 0.009812 +RE_068 = 1.7558624220E-01 + progress = 0.009501 +RE_069 = 1.6945534613E-01 + progress = 0.034917 +RE_070 = 1.6175217892E-01 + progress = 0.045458 +RE_071 = 1.5720239589E-01 + progress = 0.028128 +RE_072 = 1.5473714140E-01 + progress = 0.015682 +RE_073 = 1.5450110499E-01 + progress = 0.001525 +RE_074 = 1.5453126407E-01 - progress =-0.000195 +RE_075 = 1.5451301830E-01 -+ progress = 0.000118 +RE_076 = 1.5363170972E-01 + progress = 0.005704 +RE_077 = 1.5276149245E-01 + progress = 0.005664 +RE_078 = 1.5260564579E-01 + progress = 0.001020 +RE_079 = 1.5269733302E-01 - progress =-0.000601 +RE_080 = 1.5280426535E-01 - progress =-0.000700 +RE_081 = 1.5265579786E-01 -+ progress = 0.000972 +RE_082 = 1.5242362027E-01 + progress = 0.001521 +RE_083 = 1.5236908960E-01 + progress = 0.000358 +RE_084 = 1.5234910127E-01 + progress = 0.000131 +RE_085 = 1.5193824195E-01 + progress = 0.002697 +RE_086 = 1.5064419638E-01 + progress = 0.008517 +RE_087 = 1.4946796979E-01 + progress = 0.007808 +RE_088 = 1.4679076494E-01 + progress = 0.017912 +RE_089 = 1.4419856934E-01 + progress = 0.017659 +RE_090 = 1.4183317604E-01 + progress = 0.016404 +RE_091 = 1.3705252400E-01 + progress = 0.033706 +RE_092 = 1.3630787220E-01 + progress = 0.005433 +RE_093 = 1.3237555204E-01 + progress = 0.028849 +RE_094 = 1.3154764752E-01 + progress = 0.006254 +RE_095 = 1.2867665574E-01 + progress = 0.021825 +RE_096 = 1.2635384310E-01 + progress = 0.018052 +RE_097 = 1.2388558934E-01 + progress = 0.019534 +RE_098 = 1.2308803567E-01 + progress = 0.006438 +RE_099 = 1.2245367320E-01 + progress = 0.005154 +RE_100 = 1.1959118286E-01 + progress = 0.023376 +RE_101 = 1.1868527007E-01 + progress = 0.007575 +RE_102 = 1.1690465094E-01 + progress = 0.015003 +RE_103 = 1.1610645194E-01 + progress = 0.006828 +RE_104 = 1.1412779964E-01 + progress = 0.017042 +RE_105 = 1.1379726900E-01 + progress = 0.002896 +RE_106 = 1.1381753761E-01 - progress =-0.000178 +RE_107 = 1.1370106562E-01 + progress = 0.001023 +RE_108 = 1.1165511786E-01 + progress = 0.017994 +RE_109 = 1.1119506325E-01 + progress = 0.004120 +RE_110 = 1.1067963674E-01 + progress = 0.004635 +RE_111 = 1.0907071047E-01 + progress = 0.014537 +RE_112 = 1.0819482870E-01 + progress = 0.008030 +RE_113 = 1.0701150290E-01 + progress = 0.010937 +RE_114 = 1.0696829054E-01 + progress = 0.000404 +RE_115 = 1.0680013648E-01 + progress = 0.001572 +RE_116 = 1.0677088738E-01 + progress = 0.000274 +RE_117 = 1.0677434100E-01 - progress =-0.000032 +RE_118 = 1.0667788298E-01 + progress = 0.000903 +RE_119 = 1.0670646373E-01 - progress =-0.000268 +RE_120 = 1.0671577892E-01 - progress =-0.000087 +RE_121 = 1.0667352657E-01 + progress = 0.000396 +RE_122 = 1.0659689601E-01 + progress = 0.000718 +RE_123 = 1.0642421366E-01 + progress = 0.001620 +RE_124 = 1.0621496224E-01 + progress = 0.001966 +RE_125 = 1.0611429053E-01 + progress = 0.000948 +RE_126 = 1.0604681581E-01 + progress = 0.000636 +RE_127 = 1.0571439065E-01 + progress = 0.003135 +RE_128 = 1.0543032953E-01 + progress = 0.002687 +RE_129 = 1.0536767233E-01 + progress = 0.000594 +RE_130 = 1.0418335209E-01 + progress = 0.011240 +RE_131 = 1.0271616107E-01 + progress = 0.014083 +RE_132 = 1.0141684207E-01 + progress = 0.012650 +RE_133 = 9.8460119907E-02 + progress = 0.029154 +RE_134 = 9.6290569260E-02 + progress = 0.022035 +RE_135 = 9.5143236828E-02 + progress = 0.011915 +RE_136 = 9.3631286904E-02 + progress = 0.015891 +RE_137 = 9.2959727756E-02 + progress = 0.007172 +RE_138 = 9.2640188167E-02 + progress = 0.003437 +RE_139 = 9.0805476805E-02 + progress = 0.019805 +RE_140 = 8.8825431732E-02 + progress = 0.021805 +RE_141 = 8.7902602790E-02 + progress = 0.010389 +RE_142 = 8.7107659075E-02 + progress = 0.009043 +RE_143 = 8.6917951270E-02 + progress = 0.002178 +RE_144 = 8.6894314638E-02 + progress = 0.000272 +RE_145 = 8.6810093942E-02 + progress = 0.000969 +RE_146 = 8.6419184961E-02 + progress = 0.004503 +RE_147 = 8.5526790657E-02 + progress = 0.010326 +RE_148 = 8.4725696939E-02 + progress = 0.009367 +RE_149 = 8.4616234612E-02 + progress = 0.001292 +RE_150 = 8.4210878073E-02 + progress = 0.004791 +RE_151 = 8.3955499055E-02 + progress = 0.003033 +RE_152 = 8.3738368359E-02 + progress = 0.002586 +RE_153 = 8.3752478196E-02 - progress =-0.000168 +RE_154 = 8.3742128892E-02 -+ progress = 0.000124 +RE_155 = 8.3684165059E-02 + progress = 0.000692 +RE_156 = 8.3677571267E-02 + progress = 0.000079 +RE_157 = 8.3134227913E-02 + progress = 0.006493 +RE_158 = 8.2816940001E-02 + progress = 0.003817 +RE_159 = 8.2558368399E-02 + progress = 0.003122 +RE_160 = 8.2402883277E-02 + progress = 0.001883 +RE_161 = 8.0710391064E-02 + progress = 0.020539 +RE_162 = 7.8319363080E-02 + progress = 0.029625 +RE_163 = 7.7002288297E-02 + progress = 0.016817 +RE_164 = 7.6060562160E-02 + progress = 0.012230 +RE_165 = 7.4811781631E-02 + progress = 0.016418 +RE_166 = 7.4342226653E-02 + progress = 0.006276 +RE_167 = 7.3940189456E-02 + progress = 0.005408 +RE_168 = 7.3784000707E-02 + progress = 0.002112 +RE_169 = 7.3526714460E-02 + progress = 0.003487 +RE_170 = 7.3380957876E-02 + progress = 0.001982 +RE_171 = 7.3282249047E-02 + progress = 0.001345 +RE_172 = 7.2635277005E-02 + progress = 0.008828 +RE_173 = 7.2117162877E-02 + progress = 0.007133 +RE_174 = 7.1104021129E-02 + progress = 0.014049 +RE_175 = 7.0759382472E-02 + progress = 0.004847 +RE_176 = 6.9459903296E-02 + progress = 0.018365 +RE_177 = 6.9142289510E-02 + progress = 0.004573 +RE_178 = 6.8950449579E-02 + progress = 0.002775 +RE_179 = 6.8521162732E-02 + progress = 0.006226 +RE_180 = 6.8447130741E-02 + progress = 0.001080 +RE_181 = 6.8376963650E-02 + progress = 0.001025 +RE_182 = 6.8333267406E-02 + progress = 0.000639 +RE_183 = 6.8199047725E-02 + progress = 0.001964 +RE_184 = 6.8051391036E-02 + progress = 0.002165 +RE_185 = 6.7886319332E-02 + progress = 0.002426 +RE_186 = 6.7257901438E-02 + progress = 0.009257 +RE_187 = 6.6627606901E-02 + progress = 0.009371 +RE_188 = 6.5994353149E-02 + progress = 0.009504 +RE_189 = 6.5527717214E-02 + progress = 0.007071 +RE_190 = 6.3504065981E-02 + progress = 0.030882 +RE_191 = 6.0878430086E-02 + progress = 0.041346 +RE_192 = 5.9628299309E-02 + progress = 0.020535 +RE_193 = 5.8784749013E-02 + progress = 0.014147 +RE_194 = 5.8688235564E-02 + progress = 0.001642 +RE_195 = 5.8284128614E-02 + progress = 0.006886 +RE_196 = 5.7923855722E-02 + progress = 0.006181 +RE_197 = 5.7750080072E-02 + progress = 0.003000 +RE_198 = 5.6873493752E-02 + progress = 0.015179 +RE_199 = 5.6560724828E-02 + progress = 0.005499 +RE_200 = 5.4978966553E-02 + progress = 0.027966 +RE_201 = 5.3480357358E-02 + progress = 0.027258 +RE_202 = 5.3033356653E-02 + progress = 0.008358 +RE_203 = 4.8926174635E-02 + progress = 0.077445 +RE_204 = 4.7152411964E-02 + progress = 0.036254 +RE_205 = 4.7294741573E-02 - progress =-0.003019 +RE_206 = 4.6472982462E-02 + progress = 0.017375 +RE_207 = 4.6026025405E-02 + progress = 0.009618 +RE_208 = 4.6331489879E-02 - progress =-0.006637 +RE_209 = 4.6060645087E-02 -+ progress = 0.005846 +RE_210 = 4.5564129700E-02 + progress = 0.010780 +RE_211 = 4.5486609386E-02 + progress = 0.001701 +RE_212 = 4.5690643801E-02 - progress =-0.004486 +RE_213 = 4.5879637358E-02 - progress =-0.004136 +RE_214 = 4.6040977489E-02 - progress =-0.003517 +RE_215 = 4.2840493831E-02 + progress = 0.069514 +RE_216 = 3.4293862570E-02 + progress = 0.199499 +RE_217 = 3.0576521234E-02 + progress = 0.108397 +RE_218 = 2.7001697660E-02 + progress = 0.116914 +RE_219 = 2.4862460808E-02 + progress = 0.079226 +RE_220 = 2.3786738957E-02 + progress = 0.043267 +RE_221 = 2.3205108405E-02 + progress = 0.024452 +RE_222 = 2.2927459908E-02 + progress = 0.011965 +RE_223 = 2.2660987386E-02 + progress = 0.011622 +RE_224 = 2.2635958736E-02 + progress = 0.001104 +RE_225 = 2.2711098159E-02 - progress =-0.003319 +RE_226 = 2.2165685152E-02 + progress = 0.024015 +RE_227 = 2.1819540977E-02 + progress = 0.015616 +RE_228 = 2.1434274151E-02 + progress = 0.017657 +RE_229 = 2.1259018136E-02 + progress = 0.008176 +RE_230 = 2.0982793983E-02 + progress = 0.012993 +RE_231 = 2.0843499473E-02 + progress = 0.006639 +RE_232 = 2.0815199649E-02 + progress = 0.001358 +RE_233 = 2.0802953940E-02 + progress = 0.000588 +RE_234 = 2.0933827705E-02 - progress =-0.006291 +RE_235 = 2.0938128946E-02 - progress =-0.000205 +RE_236 = 2.0962567365E-02 - progress =-0.001167 +RE_237 = 2.1000451195E-02 - progress =-0.001807 +RE_238 = 2.1037391046E-02 - progress =-0.001759 +RE_239 = 2.0984111384E-02 -+ progress = 0.002533 +RE_240 = 2.1044402717E-02 - progress =-0.002873 +RE_241 = 2.1189762862E-02 - progress =-0.006907 +RE_242 = 2.1197320491E-02 - progress =-0.000357 +RE_243 = 2.1348715279E-02 - progress =-0.007142 +RE_244 = 2.1406913573E-02 - progress =-0.002726 +RE_245 = 2.0753394688E-02 + progress = 0.030528 +RE_246 = 1.9532213634E-02 + progress = 0.058842 +RE_247 = 1.9556998866E-02 - progress =-0.001269 +RE_248 = 1.8883658428E-02 + progress = 0.034430 +RE_249 = 1.7752090925E-02 + progress = 0.059923 +RE_250 = 1.6287148865E-02 + progress = 0.082522 +RE_251 = 1.5406209824E-02 + progress = 0.054088 +RE_252 = 1.4740450299E-02 + progress = 0.043214 +RE_253 = 1.4720954646E-02 + progress = 0.001323 +RE_254 = 1.4603345984E-02 + progress = 0.007989 +RE_255 = 1.4105500340E-02 + progress = 0.034091 +RE_256 = 1.3797852902E-02 + progress = 0.021810 +RE_257 = 1.3587977732E-02 + progress = 0.015211 +RE_258 = 1.3186774299E-02 + progress = 0.029526 +RE_259 = 1.2951636120E-02 + progress = 0.017831 +RE_260 = 1.2845474279E-02 + progress = 0.008197 +RE_261 = 1.2334373829E-02 + progress = 0.039788 +RE_262 = 1.2095013621E-02 + progress = 0.019406 +RE_263 = 1.1959229934E-02 + progress = 0.011226 +RE_264 = 1.1856968627E-02 + progress = 0.008551 +RE_265 = 1.1845464820E-02 + progress = 0.000970 +RE_266 = 1.1784974050E-02 + progress = 0.005107 +RE_267 = 1.1636679482E-02 + progress = 0.012583 +RE_268 = 1.1481163145E-02 + progress = 0.013364 +RE_269 = 1.1460970859E-02 + progress = 0.001759 +RE_270 = 1.1412933684E-02 + progress = 0.004191 +RE_271 = 1.1380042960E-02 + progress = 0.002882 +RE_272 = 1.1356913879E-02 + progress = 0.002032 +RE_273 = 1.1287278409E-02 + progress = 0.006132 +RE_274 = 1.1178384050E-02 + progress = 0.009648 +RE_275 = 1.1136202413E-02 + progress = 0.003774 +RE_276 = 1.1160339558E-02 - progress =-0.002167 +RE_277 = 1.1152511775E-02 -+ progress = 0.000701 +RE_278 = 1.1140594002E-02 -+ progress = 0.001069 +RE_279 = 1.1159699554E-02 - progress =-0.001715 +RE_280 = 1.1164246155E-02 - progress =-0.000407 +RE_281 = 1.1137875108E-02 -+ progress = 0.002362 +RE_282 = 1.1127597762E-02 + progress = 0.000923 +RE_283 = 1.1127897905E-02 - progress =-0.000027 +RE_284 = 1.1169249620E-02 - progress =-0.003716 +RE_285 = 1.1189385895E-02 - progress =-0.001803 +RE_286 = 1.1202609624E-02 - progress =-0.001182 +RE_287 = 1.1192010331E-02 -+ progress = 0.000946 +RE_288 = 1.1193567525E-02 - progress =-0.000139 +RE_289 = 1.1196677043E-02 - progress =-0.000278 +RE_290 = 1.1186800681E-02 -+ progress = 0.000882 +RE_291 = 1.1183128782E-02 -+ progress = 0.000328 +RE_292 = 1.1176731186E-02 -+ progress = 0.000572 +RE_293 = 1.1167777902E-02 -+ progress = 0.000801 +RE_294 = 1.1157422042E-02 -+ progress = 0.000927 +RE_295 = 1.1159883739E-02 - progress =-0.000221 +RE_296 = 1.1161364355E-02 - progress =-0.000133 +RE_297 = 1.1146038184E-02 -+ progress = 0.001373 +RE_298 = 1.1156895031E-02 - progress =-0.000974 +RE_299 = 1.1162830696E-02 - progress =-0.000532 +RE_300 = 1.1155105974E-02 -+ progress = 0.000692 +RE_301 = 1.1170870023E-02 - progress =-0.001413 +RE_302 = 1.1180377720E-02 - progress =-0.000851 +RE_303 = 1.1075013235E-02 + progress = 0.009424 +RE_304 = 1.1060510221E-02 + progress = 0.001310 +RE_305 = 1.1052564696E-02 + progress = 0.000718 +RE_306 = 1.1047810257E-02 + progress = 0.000430 +RE_307 = 1.1046268680E-02 + progress = 0.000140 +RE_308 = 1.1054468601E-02 - progress =-0.000742 +RE_309 = 1.1064932667E-02 - progress =-0.000947 +RE_310 = 1.1060704297E-02 -+ progress = 0.000382 +RE_311 = 1.1053577386E-02 -+ progress = 0.000644 +RE_312 = 1.1069889611E-02 - progress =-0.001476 +RE_313 = 1.1103030889E-02 - progress =-0.002994 +RE_314 = 1.1102963669E-02 -+ progress = 0.000006 +RE_315 = 1.1095060379E-02 -+ progress = 0.000712 +RE_316 = 1.1102248611E-02 - progress =-0.000648 +RE_317 = 1.1107423363E-02 - progress =-0.000466 +RE_318 = 1.1148490794E-02 - progress =-0.003697 +RE_319 = 1.1195534277E-02 - progress =-0.004220 +RE_320 = 1.1231328671E-02 - progress =-0.003197 +RE_321 = 1.1270550056E-02 - progress =-0.003492 +RE_322 = 1.1309680639E-02 - progress =-0.003472 +RE_323 = 1.1322724814E-02 - progress =-0.001153 +RE_324 = 1.1322285109E-02 -+ progress = 0.000039 +RE_325 = 1.1320832933E-02 -+ progress = 0.000128 +RE_326 = 1.1323058195E-02 - progress =-0.000197 +RE_327 = 1.1323135185E-02 - progress =-0.000007 +RE_328 = 1.1323412262E-02 - progress =-0.000024 +RE_329 = 1.1318768563E-02 -+ progress = 0.000410 +RE_330 = 1.1321149461E-02 - progress =-0.000210 +RE_331 = 1.1311366796E-02 -+ progress = 0.000864 +RE_332 = 1.1305372537E-02 -+ progress = 0.000530 +RE_333 = 1.1304888406E-02 -+ progress = 0.000043 +RE_334 = 1.1299818304E-02 -+ progress = 0.000448 +RE_335 = 1.1268405261E-02 -+ progress = 0.002780 +RE_336 = 1.1277734778E-02 - progress =-0.000828 +RE_337 = 1.1280354382E-02 - progress =-0.000232 +RE_338 = 1.1237549973E-02 -+ progress = 0.003795 +RE_339 = 1.1208027122E-02 -+ progress = 0.002627 +RE_340 = 1.1045026610E-02 + progress = 0.014543 +RE_341 = 1.0799413878E-02 + progress = 0.022237 +RE_342 = 1.0683879174E-02 + progress = 0.010698 +RE_343 = 1.0488683476E-02 + progress = 0.018270 +RE_344 = 1.0121296070E-02 + progress = 0.035027 +RE_345 = 9.7380794534E-03 + progress = 0.037862 +RE_346 = 9.5385687706E-03 + progress = 0.020488 +RE_347 = 9.2978799072E-03 + progress = 0.025233 +RE_348 = 9.1183841272E-03 + progress = 0.019305 +RE_349 = 8.8848695139E-03 + progress = 0.025609 +RE_350 = 8.7963113781E-03 + progress = 0.009967 +RE_351 = 8.7312773988E-03 + progress = 0.007393 +RE_352 = 8.6341052303E-03 + progress = 0.011129 +RE_353 = 8.5232067221E-03 + progress = 0.012844 +RE_354 = 8.3253382705E-03 + progress = 0.023215 +RE_355 = 8.1928002768E-03 + progress = 0.015920 +RE_356 = 7.9343223799E-03 + progress = 0.031549 +RE_357 = 7.7274937902E-03 + progress = 0.026068 +RE_358 = 7.5158051392E-03 + progress = 0.027394 +RE_359 = 7.4666299298E-03 + progress = 0.006543 +RE_360 = 7.4222695755E-03 + progress = 0.005941 +RE_361 = 7.3384225535E-03 + progress = 0.011297 +RE_362 = 7.3120925381E-03 + progress = 0.003588 +RE_363 = 7.3093483874E-03 + progress = 0.000375 +RE_364 = 7.3125639297E-03 - progress =-0.000440 +RE_365 = 7.3093187417E-03 + progress = 0.000444 +RE_366 = 7.3149288961E-03 - progress =-0.000768 +RE_367 = 7.3314821064E-03 - progress =-0.002263 +RE_368 = 7.3384380077E-03 - progress =-0.000949 +RE_369 = 7.3515044618E-03 - progress =-0.001781 +RE_370 = 7.3561805484E-03 - progress =-0.000636 +RE_371 = 7.3658500597E-03 - progress =-0.001314 +RE_372 = 7.3658005544E-03 -+ progress = 0.000007 +RE_373 = 7.3634006170E-03 -+ progress = 0.000326 +RE_374 = 7.3575460057E-03 -+ progress = 0.000795 +RE_375 = 7.3473536355E-03 -+ progress = 0.001385 +RE_376 = 7.3332373825E-03 -+ progress = 0.001921 +RE_377 = 7.3248169669E-03 -+ progress = 0.001148 +RE_378 = 7.3194691563E-03 -+ progress = 0.000730 +RE_379 = 7.3191037092E-03 -+ progress = 0.000050 +RE_380 = 7.3178761296E-03 -+ progress = 0.000168 +RE_381 = 7.3169543727E-03 -+ progress = 0.000126 +RE_382 = 7.3012780702E-03 + progress = 0.002142 +RE_383 = 7.2863789127E-03 + progress = 0.002041 +RE_384 = 7.2864557601E-03 - progress =-0.000011 +RE_385 = 7.2727344248E-03 + progress = 0.001883 +RE_386 = 7.2576998859E-03 + progress = 0.002067 +RE_387 = 7.2614028105E-03 - progress =-0.000510 +RE_388 = 7.2662529935E-03 - progress =-0.000668 +RE_389 = 7.2666687620E-03 - progress =-0.000057 +RE_390 = 7.2674605863E-03 - progress =-0.000109 +RE_391 = 7.2738065433E-03 - progress =-0.000873 +RE_392 = 7.2799709169E-03 - progress =-0.000847 +RE_393 = 7.2922485698E-03 - progress =-0.001686 +RE_394 = 7.2954548432E-03 - progress =-0.000440 +RE_395 = 7.2889798609E-03 -+ progress = 0.000888 +RE_396 = 7.2537308285E-03 + progress = 0.004836 +RE_397 = 7.2498144656E-03 + progress = 0.000540 +RE_398 = 7.2289437892E-03 + progress = 0.002879 +RE_399 = 7.1379760568E-03 + progress = 0.012584 +RE_400 = 7.0807652340E-03 + progress = 0.008015 +RE_401 = 7.0511158690E-03 + progress = 0.004187 +RE_402 = 7.0045934117E-03 + progress = 0.006598 +RE_403 = 6.4528259381E-03 + progress = 0.078772 +RE_404 = 6.3086651378E-03 + progress = 0.022341 +RE_405 = 6.1379264221E-03 + progress = 0.027064 +RE_406 = 6.1068990855E-03 + progress = 0.005055 +RE_407 = 5.9034880519E-03 + progress = 0.033308 +RE_408 = 5.6799731975E-03 + progress = 0.037861 +RE_409 = 5.4907734866E-03 + progress = 0.033310 +RE_410 = 5.4750223214E-03 + progress = 0.002869 +RE_411 = 5.2955411094E-03 + progress = 0.032782 +RE_412 = 5.1375051120E-03 + progress = 0.029843 +RE_413 = 5.0389744428E-03 + progress = 0.019179 +RE_414 = 4.8013776067E-03 + progress = 0.047152 +RE_415 = 4.7505010735E-03 + progress = 0.010596 +RE_416 = 4.6127409003E-03 + progress = 0.028999 +RE_417 = 4.4590119252E-03 + progress = 0.033327 +RE_418 = 4.0597734426E-03 + progress = 0.089535 +RE_419 = 3.8088994558E-03 + progress = 0.061795 +RE_420 = 3.5095509271E-03 + progress = 0.078592 +RE_421 = 3.2452023322E-03 + progress = 0.075323 +RE_422 = 3.2270878622E-03 + progress = 0.005582 +RE_423 = 2.8598705358E-03 + progress = 0.113792 +RE_424 = 2.8505619172E-03 + progress = 0.003255 +RE_425 = 2.7595030545E-03 + progress = 0.031944 +RE_426 = 2.7150328257E-03 + progress = 0.016115 +RE_427 = 2.6555344322E-03 + progress = 0.021914 +RE_428 = 2.5704441552E-03 + progress = 0.032043 +RE_429 = 2.5409297388E-03 + progress = 0.011482 +RE_430 = 2.4811856430E-03 + progress = 0.023513 +RE_431 = 2.4870241042E-03 - progress =-0.002353 +RE_432 = 2.4939902308E-03 - progress =-0.002801 +RE_433 = 2.5030304333E-03 - progress =-0.003625 +RE_434 = 2.5012479218E-03 -+ progress = 0.000712 +RE_435 = 2.4779709718E-03 + progress = 0.009306 +RE_436 = 2.4351308111E-03 + progress = 0.017288 +RE_437 = 2.4042323511E-03 + progress = 0.012689 +RE_438 = 2.3707462051E-03 + progress = 0.013928 +RE_439 = 2.3805050613E-03 - progress =-0.004116 +RE_440 = 2.3976794908E-03 - progress =-0.007215 +RE_441 = 2.3969636959E-03 -+ progress = 0.000299 +RE_442 = 2.3881065515E-03 -+ progress = 0.003695 +RE_443 = 2.3921469563E-03 - progress =-0.001692 +RE_444 = 2.3684420093E-03 + progress = 0.009909 +RE_445 = 2.3354763563E-03 + progress = 0.013919 +RE_446 = 2.3331160599E-03 + progress = 0.001011 +RE_447 = 2.3258357135E-03 + progress = 0.003120 +RE_448 = 2.3230852509E-03 + progress = 0.001183 +RE_449 = 2.3151542373E-03 + progress = 0.003414 +RE_450 = 2.3086949838E-03 + progress = 0.002790 +RE_451 = 2.3051347100E-03 + progress = 0.001542 +RE_452 = 2.2359247615E-03 + progress = 0.030024 +RE_453 = 2.2277694423E-03 + progress = 0.003647 +RE_454 = 2.2291549121E-03 - progress =-0.000622 +RE_455 = 2.2239074832E-03 + progress = 0.002354 +RE_456 = 2.2220957027E-03 + progress = 0.000815 +RE_457 = 2.1900566114E-03 + progress = 0.014418 +RE_458 = 2.1664434462E-03 + progress = 0.010782 +RE_459 = 2.1526047745E-03 + progress = 0.006388 +RE_460 = 2.1481274571E-03 + progress = 0.002080 +RE_461 = 2.1402968528E-03 + progress = 0.003645 +RE_462 = 2.1341524064E-03 + progress = 0.002871 +RE_463 = 2.1311601032E-03 + progress = 0.001402 +RE_464 = 2.1276209494E-03 + progress = 0.001661 +RE_465 = 2.1286350196E-03 - progress =-0.000477 +RE_466 = 2.0962930071E-03 + progress = 0.015194 +RE_467 = 2.0567162811E-03 + progress = 0.018879 +RE_468 = 2.0430857885E-03 + progress = 0.006627 +RE_469 = 2.0336124900E-03 + progress = 0.004637 +RE_470 = 1.9329016084E-03 + progress = 0.049523 +RE_471 = 1.7372848654E-03 + progress = 0.101204 +RE_472 = 1.6651115066E-03 + progress = 0.041544 +RE_473 = 1.6059898831E-03 + progress = 0.035506 +RE_474 = 1.5626882662E-03 + progress = 0.026963 +RE_475 = 1.5694359063E-03 - progress =-0.004318 +RE_476 = 1.5668670142E-03 -+ progress = 0.001637 +RE_477 = 1.5686682318E-03 - progress =-0.001150 +RE_478 = 1.5609821002E-03 + progress = 0.004900 +RE_479 = 1.5548124023E-03 + progress = 0.003952 +RE_480 = 1.5528966872E-03 + progress = 0.001232 +RE_481 = 1.5620255630E-03 - progress =-0.005879 +RE_482 = 1.3312327602E-03 + progress = 0.147752 +RE_483 = 1.3088601374E-03 + progress = 0.016806 +RE_484 = 1.2260409357E-03 + progress = 0.063276 +RE_485 = 1.1499917783E-03 + progress = 0.062028 +RE_486 = 1.1200279643E-03 + progress = 0.026056 +RE_487 = 1.0968581221E-03 + progress = 0.020687 +RE_488 = 1.0673764051E-03 + progress = 0.026878 +RE_489 = 1.0011753486E-03 + progress = 0.062022 +RE_490 = 9.3806718474E-04 + progress = 0.063034 +RE_491 = 9.3812612560E-04 - progress =-0.000063 +RE_492 = 9.2464389614E-04 + progress = 0.014371 +RE_493 = 9.3482598735E-04 - progress =-0.011012 +RE_494 = 8.7607818939E-04 + progress = 0.062844 +RE_495 = 8.4049687928E-04 + progress = 0.040614 +RE_496 = 8.1589004874E-04 + progress = 0.029277 +RE_497 = 8.0214833743E-04 + progress = 0.016843 +RE_498 = 7.8675658233E-04 + progress = 0.019188 +RE_499 = 7.7238611771E-04 + progress = 0.018265 +RE_500 = 7.6984364241E-04 + progress = 0.003292 +RE_501 = 7.6034262684E-04 + progress = 0.012341 +RE_502 = 7.4696845004E-04 + progress = 0.017590 +RE_503 = 7.4224692380E-04 + progress = 0.006321 +RE_504 = 7.3698779151E-04 + progress = 0.007085 +RE_505 = 7.3135573111E-04 + progress = 0.007642 +RE_506 = 7.3107591514E-04 + progress = 0.000383 +RE_507 = 7.2159509537E-04 + progress = 0.012968 +RE_508 = 7.0808518792E-04 + progress = 0.018722 +RE_509 = 6.9643297406E-04 + progress = 0.016456 +RE_510 = 6.9129198073E-04 + progress = 0.007382 +RE_511 = 6.9234902492E-04 - progress =-0.001529 +RE_512 = 6.7608550823E-04 + progress = 0.023490 +RE_513 = 6.5531977414E-04 + progress = 0.030715 +RE_514 = 6.4752563845E-04 + progress = 0.011894 +RE_515 = 6.4001384557E-04 + progress = 0.011601 +RE_516 = 6.3407644799E-04 + progress = 0.009277 +RE_517 = 6.3056401985E-04 + progress = 0.005539 +RE_518 = 6.3030770881E-04 + progress = 0.000406 +RE_519 = 6.2924270173E-04 + progress = 0.001690 +RE_520 = 6.2841552042E-04 + progress = 0.001315 +RE_521 = 6.2775957535E-04 + progress = 0.001044 +RE_522 = 6.2761568744E-04 + progress = 0.000229 +RE_523 = 6.2587548395E-04 + progress = 0.002773 +RE_524 = 6.2581807660E-04 + progress = 0.000092 +RE_525 = 6.2574254812E-04 + progress = 0.000121 +RE_526 = 6.2549349259E-04 + progress = 0.000398 +RE_527 = 6.2505888536E-04 + progress = 0.000695 +RE_528 = 6.2519050405E-04 - progress =-0.000211 +RE_529 = 6.2492022404E-04 + progress = 0.000432 +RE_530 = 6.2440277147E-04 + progress = 0.000828 +RE_531 = 6.2345004991E-04 + progress = 0.001526 +RE_532 = 6.2304363627E-04 + progress = 0.000652 +RE_533 = 6.2147476383E-04 + progress = 0.002518 +RE_534 = 6.1856732021E-04 + progress = 0.004678 +RE_535 = 6.1786855136E-04 + progress = 0.001130 +RE_536 = 6.1343391630E-04 + progress = 0.007177 +RE_537 = 6.0809967205E-04 + progress = 0.008696 +RE_538 = 6.0778863456E-04 + progress = 0.000511 +RE_539 = 6.0550789846E-04 + progress = 0.003753 +RE_540 = 6.0317675589E-04 + progress = 0.003850 +RE_541 = 6.0229821145E-04 + progress = 0.001457 +RE_542 = 6.0224212606E-04 + progress = 0.000093 +RE_543 = 6.0240424746E-04 - progress =-0.000269 +RE_544 = 6.0263569359E-04 - progress =-0.000384 +RE_545 = 6.0221953803E-04 + progress = 0.000691 +RE_546 = 6.0204737721E-04 + progress = 0.000286 +RE_547 = 6.0228476647E-04 - progress =-0.000394 +RE_548 = 6.0202676706E-04 + progress = 0.000428 +RE_549 = 6.0177268631E-04 + progress = 0.000422 +RE_550 = 6.0151982391E-04 + progress = 0.000420 +RE_551 = 6.0162179261E-04 - progress =-0.000170 +RE_552 = 5.9954416376E-04 + progress = 0.003453 +RE_553 = 5.9629435056E-04 + progress = 0.005420 +RE_554 = 5.9518271195E-04 + progress = 0.001864 +RE_555 = 5.9500665997E-04 + progress = 0.000296 +RE_556 = 5.9260804367E-04 + progress = 0.004031 +RE_557 = 5.9184007276E-04 + progress = 0.001296 +RE_558 = 5.8886314457E-04 + progress = 0.005030 +RE_559 = 5.8802803658E-04 + progress = 0.001418 +RE_560 = 5.8428160280E-04 + progress = 0.006371 +RE_561 = 5.7006912696E-04 + progress = 0.024325 +RE_562 = 5.6218614404E-04 + progress = 0.013828 +RE_563 = 5.5149115155E-04 + progress = 0.019024 +RE_564 = 5.3032551245E-04 + progress = 0.038379 +RE_565 = 5.1379325071E-04 + progress = 0.031174 +RE_566 = 5.1380094850E-04 - progress =-0.000015 +RE_567 = 5.1371862162E-04 + progress = 0.000160 +RE_568 = 5.0794467437E-04 + progress = 0.011240 +RE_569 = 5.0116305123E-04 + progress = 0.013351 +RE_570 = 4.9835351903E-04 + progress = 0.005606 +RE_571 = 4.8855435969E-04 + progress = 0.019663 +RE_572 = 4.6669771667E-04 + progress = 0.044737 +RE_573 = 4.5926666508E-04 + progress = 0.015923 +RE_574 = 4.4094035964E-04 + progress = 0.039903 +RE_575 = 4.3616400448E-04 + progress = 0.010832 +RE_576 = 4.2804874665E-04 + progress = 0.018606 +RE_577 = 4.2334159295E-04 + progress = 0.010997 +RE_578 = 4.1306168948E-04 + progress = 0.024283 +RE_579 = 3.8732416164E-04 + progress = 0.062309 +RE_580 = 3.6511586171E-04 + progress = 0.057338 +RE_581 = 3.5119957236E-04 + progress = 0.038115 +RE_582 = 3.4932683045E-04 + progress = 0.005332 +RE_583 = 3.4797660969E-04 + progress = 0.003865 +RE_584 = 3.4416579409E-04 + progress = 0.010951 +RE_585 = 3.3653327200E-04 + progress = 0.022177 +RE_586 = 3.3191052676E-04 + progress = 0.013736 +RE_587 = 3.2797438324E-04 + progress = 0.011859 +RE_588 = 3.2538967206E-04 + progress = 0.007881 +RE_589 = 3.2530411833E-04 + progress = 0.000263 +RE_590 = 3.2141173903E-04 + progress = 0.011965 +RE_591 = 3.2047421852E-04 + progress = 0.002917 +RE_592 = 3.2108636694E-04 - progress =-0.001910 +RE_593 = 3.2218675374E-04 - progress =-0.003427 +RE_594 = 3.2110378323E-04 -+ progress = 0.003361 +RE_595 = 3.2040255415E-04 + progress = 0.002184 +RE_596 = 3.2009352341E-04 + progress = 0.000965 +RE_597 = 3.1188833518E-04 + progress = 0.025634 +RE_598 = 3.1025055159E-04 + progress = 0.005251 +RE_599 = 3.0507025503E-04 + progress = 0.016697 +RE_600 = 3.0452184508E-04 + progress = 0.001798 +RE_601 = 3.0413851750E-04 + progress = 0.001259 +RE_602 = 3.0350370559E-04 + progress = 0.002087 +RE_603 = 3.0387997412E-04 - progress =-0.001240 +RE_604 = 3.0430148768E-04 - progress =-0.001387 +RE_605 = 3.0377500801E-04 -+ progress = 0.001730 +RE_606 = 3.0038482466E-04 + progress = 0.011160 +RE_607 = 2.9847956349E-04 + progress = 0.006343 +RE_608 = 2.9366411951E-04 + progress = 0.016133 +RE_609 = 2.8834688396E-04 + progress = 0.018107 +RE_610 = 2.8626455059E-04 + progress = 0.007222 +RE_611 = 2.8485170030E-04 + progress = 0.004935 +RE_612 = 2.8544834000E-04 - progress =-0.002095 +RE_613 = 2.8576718523E-04 - progress =-0.001117 +RE_614 = 2.8520917413E-04 -+ progress = 0.001953 +RE_615 = 2.8449342244E-04 + progress = 0.002510 +RE_616 = 2.8436678944E-04 + progress = 0.000445 +RE_617 = 2.8435960854E-04 + progress = 0.000025 +RE_618 = 2.8440264670E-04 - progress =-0.000151 +RE_619 = 2.8440596157E-04 - progress =-0.000012 +RE_620 = 2.8451543537E-04 - progress =-0.000385 +RE_621 = 2.8463528142E-04 - progress =-0.000421 +RE_622 = 2.8476027200E-04 - progress =-0.000439 +RE_623 = 2.8514544708E-04 - progress =-0.001353 +RE_624 = 2.8487571500E-04 -+ progress = 0.000946 +RE_625 = 2.8417554057E-04 + progress = 0.002458 +RE_626 = 2.8382593842E-04 + progress = 0.001230 +RE_627 = 2.8328557630E-04 + progress = 0.001904 +RE_628 = 2.8257804504E-04 + progress = 0.002498 +RE_629 = 2.7998684760E-04 + progress = 0.009170 +RE_630 = 2.7906415750E-04 + progress = 0.003295 +RE_631 = 2.7817612243E-04 + progress = 0.003182 +RE_632 = 2.7637075956E-04 + progress = 0.006490 +RE_633 = 2.7631643654E-04 + progress = 0.000197 +RE_634 = 2.7460507022E-04 + progress = 0.006194 +RE_635 = 2.7395088125E-04 + progress = 0.002382 +RE_636 = 2.7253369010E-04 + progress = 0.005173 +RE_637 = 2.6943032383E-04 + progress = 0.011387 +RE_638 = 2.6835196616E-04 + progress = 0.004002 +RE_639 = 2.6815602069E-04 + progress = 0.000730 +RE_640 = 2.6739522347E-04 + progress = 0.002837 +RE_641 = 2.6677531440E-04 + progress = 0.002318 +RE_642 = 2.6394086123E-04 + progress = 0.010625 +RE_643 = 2.6223198902E-04 + progress = 0.006474 +RE_644 = 2.6147874074E-04 + progress = 0.002872 +RE_645 = 2.6052264336E-04 + progress = 0.003657 +RE_646 = 2.5819946514E-04 + progress = 0.008917 +RE_647 = 2.5744972476E-04 + progress = 0.002904 +RE_648 = 2.5453370427E-04 + progress = 0.011327 +RE_649 = 2.4882486119E-04 + progress = 0.022429 +RE_650 = 2.4660482218E-04 + progress = 0.008922 +RE_651 = 2.4419101772E-04 + progress = 0.009788 +RE_652 = 2.4273759713E-04 + progress = 0.005952 +RE_653 = 2.3721940744E-04 + progress = 0.022733 +RE_654 = 2.3403228682E-04 + progress = 0.013435 +RE_655 = 2.3046682451E-04 + progress = 0.015235 +RE_656 = 2.2708843810E-04 + progress = 0.014659 +RE_657 = 2.2335221385E-04 + progress = 0.016453 +RE_658 = 2.2265303105E-04 + progress = 0.003130 +RE_659 = 2.1523117688E-04 + progress = 0.033334 +RE_660 = 2.0463885679E-04 + progress = 0.049214 +RE_661 = 1.9785735000E-04 + progress = 0.033139 +RE_662 = 1.9487449667E-04 + progress = 0.015076 +RE_663 = 1.8385253263E-04 + progress = 0.056559 +RE_664 = 1.8189064079E-04 + progress = 0.010671 +RE_665 = 1.7618998424E-04 + progress = 0.031341 +RE_666 = 1.6974140276E-04 + progress = 0.036600 +RE_667 = 1.6736128446E-04 + progress = 0.014022 +RE_668 = 1.6171479966E-04 + progress = 0.033738 +RE_669 = 1.6009145185E-04 + progress = 0.010038 +RE_670 = 1.5938345663E-04 + progress = 0.004422 +RE_671 = 1.5967269733E-04 - progress =-0.001815 +RE_672 = 1.5904762785E-04 + progress = 0.003915 +RE_673 = 1.5440277102E-04 + progress = 0.029204 +RE_674 = 1.5305714874E-04 + progress = 0.008715 +RE_675 = 1.4950943288E-04 + progress = 0.023179 +RE_676 = 1.4852871552E-04 + progress = 0.006560 +RE_677 = 1.4683504287E-04 + progress = 0.011403 +RE_678 = 1.4548485283E-04 + progress = 0.009195 +RE_679 = 1.4561690729E-04 - progress =-0.000908 +RE_680 = 1.4497912413E-04 + progress = 0.004380 +RE_681 = 1.3936005649E-04 + progress = 0.038758 +RE_682 = 1.3829423032E-04 + progress = 0.007648 +RE_683 = 1.3716676973E-04 + progress = 0.008153 +RE_684 = 1.3631556463E-04 + progress = 0.006206 +RE_685 = 1.3538463397E-04 + progress = 0.006829 +RE_686 = 1.3532890406E-04 + progress = 0.000412 +RE_687 = 1.3505851139E-04 + progress = 0.001998 +RE_688 = 1.3316881347E-04 + progress = 0.013992 +RE_689 = 1.3188423275E-04 + progress = 0.009646 +RE_690 = 1.3201751824E-04 - progress =-0.001011 +RE_691 = 1.3203188091E-04 - progress =-0.000109 +RE_692 = 1.3214953602E-04 - progress =-0.000891 +RE_693 = 1.3067580092E-04 + progress = 0.011152 +RE_694 = 1.2144778994E-04 + progress = 0.070618 +RE_695 = 1.2114466798E-04 + progress = 0.002496 +RE_696 = 1.2089174424E-04 + progress = 0.002088 +RE_697 = 1.2055124468E-04 + progress = 0.002817 +RE_698 = 1.1999252120E-04 + progress = 0.004635 +RE_699 = 1.2010033550E-04 - progress =-0.000899 +RE_700 = 1.2023436593E-04 - progress =-0.001116 +RE_701 = 1.2009942540E-04 -+ progress = 0.001122 +RE_702 = 1.1993698039E-04 + progress = 0.001353 +RE_703 = 1.1690859691E-04 + progress = 0.025250 +RE_704 = 1.1537820192E-04 + progress = 0.013091 +RE_705 = 1.1540439036E-04 - progress =-0.000227 +RE_706 = 1.1358253825E-04 + progress = 0.015787 +RE_707 = 1.1347866951E-04 + progress = 0.000914 +RE_708 = 1.1307295024E-04 + progress = 0.003575 +RE_709 = 1.1103903897E-04 + progress = 0.017988 +RE_710 = 1.0674013084E-04 + progress = 0.038715 +RE_711 = 1.0383683441E-04 + progress = 0.027200 +RE_712 = 1.0231885532E-04 + progress = 0.014619 +RE_713 = 1.0141320576E-04 + progress = 0.008851 +RE_714 = 1.0016153000E-04 + progress = 0.012342 +RE_715 = 9.7446516799E-05 + progress = 0.027106 +RE_716 = 9.6677089035E-05 + progress = 0.007896 +RE_717 = 9.6266560295E-05 + progress = 0.004246 +RE_718 = 9.5426463673E-05 + progress = 0.008727 +RE_719 = 9.4428433828E-05 + progress = 0.010459 +RE_720 = 9.4153644924E-05 + progress = 0.002910 +RE_721 = 9.3303783945E-05 + progress = 0.009026 +RE_722 = 9.2986955368E-05 + progress = 0.003396 +RE_723 = 9.2870473820E-05 + progress = 0.001253 +RE_724 = 9.2020820031E-05 + progress = 0.009149 +RE_725 = 9.1869881162E-05 + progress = 0.001640 +RE_726 = 9.1786864869E-05 + progress = 0.000904 +RE_727 = 9.1816110847E-05 - progress =-0.000319 +RE_728 = 9.0899779680E-05 + progress = 0.009980 +RE_729 = 8.7661652997E-05 + progress = 0.035623 +RE_730 = 8.7129532783E-05 + progress = 0.006070 +RE_731 = 8.5967338196E-05 + progress = 0.013339 +RE_732 = 8.5983922287E-05 - progress =-0.000193 +RE_733 = 8.5792587693E-05 + progress = 0.002225 +RE_734 = 8.4053120263E-05 + progress = 0.020275 +RE_735 = 8.3522062820E-05 + progress = 0.006318 +RE_736 = 8.3220666804E-05 + progress = 0.003609 +RE_737 = 8.3183802035E-05 + progress = 0.000443 +RE_738 = 8.3009987858E-05 + progress = 0.002090 +RE_739 = 8.2983336114E-05 + progress = 0.000321 +RE_740 = 8.2890371157E-05 + progress = 0.001120 +RE_741 = 8.2760350252E-05 + progress = 0.001569 +RE_742 = 8.2464450053E-05 + progress = 0.003575 +RE_743 = 8.2271462718E-05 + progress = 0.002340 +RE_744 = 8.1764603350E-05 + progress = 0.006161 +RE_745 = 8.1546738387E-05 + progress = 0.002665 +RE_746 = 8.1522869842E-05 + progress = 0.000293 +RE_747 = 8.1012490136E-05 + progress = 0.006261 +RE_748 = 8.0893484242E-05 + progress = 0.001469 +RE_749 = 8.0770698877E-05 + progress = 0.001518 +RE_750 = 8.0672431071E-05 + progress = 0.001217 +RE_751 = 8.0707647449E-05 - progress =-0.000437 +RE_752 = 8.0715757486E-05 - progress =-0.000100 +RE_753 = 8.0302614190E-05 + progress = 0.005118 +RE_754 = 7.9567983303E-05 + progress = 0.009148 +RE_755 = 7.9561438570E-05 + progress = 0.000082 +RE_756 = 7.9554221161E-05 + progress = 0.000091 +RE_757 = 7.9563061415E-05 - progress =-0.000111 +RE_758 = 7.9119412936E-05 + progress = 0.005576 +RE_759 = 7.9361626778E-05 - progress =-0.003061 +RE_760 = 7.8837688859E-05 + progress = 0.006602 +RE_761 = 7.7194731762E-05 + progress = 0.020840 +RE_762 = 7.6645878533E-05 + progress = 0.007110 +RE_763 = 7.5380252109E-05 + progress = 0.016513 +RE_764 = 7.3351723953E-05 + progress = 0.026911 +RE_765 = 7.3269398531E-05 + progress = 0.001122 +RE_766 = 7.3029575089E-05 + progress = 0.003273 +RE_767 = 7.2612322533E-05 + progress = 0.005713 +RE_768 = 7.2413684355E-05 + progress = 0.002736 +RE_769 = 7.2357386393E-05 + progress = 0.000777 +RE_770 = 7.2865979069E-05 - progress =-0.007029 +RE_771 = 7.3008196042E-05 - progress =-0.001952 +RE_772 = 7.3069199429E-05 - progress =-0.000836 +RE_773 = 7.3203692667E-05 - progress =-0.001841 +RE_774 = 7.3484683931E-05 - progress =-0.003838 +RE_775 = 7.1661114493E-05 + progress = 0.024816 +RE_776 = 7.0600623162E-05 + progress = 0.014799 +RE_777 = 6.9745029874E-05 + progress = 0.012119 +RE_778 = 6.6870618929E-05 + progress = 0.041213 +RE_779 = 6.3556373219E-05 + progress = 0.049562 +RE_780 = 6.2461194241E-05 + progress = 0.017232 +RE_781 = 5.9431025392E-05 + progress = 0.048513 +RE_782 = 5.9208380057E-05 + progress = 0.003746 +RE_783 = 5.8288648562E-05 + progress = 0.015534 +RE_784 = 5.5534790863E-05 + progress = 0.047245 +RE_785 = 5.4041676187E-05 + progress = 0.026886 +RE_786 = 5.3724180187E-05 + progress = 0.005875 +RE_787 = 5.1535484476E-05 + progress = 0.040739 +RE_788 = 5.1791583727E-05 - progress =-0.004969 +RE_789 = 4.9129776735E-05 + progress = 0.051395 +RE_790 = 4.8690429436E-05 + progress = 0.008943 +RE_791 = 4.6699702039E-05 + progress = 0.040885 +RE_792 = 4.3261289527E-05 + progress = 0.073628 +RE_793 = 4.2416038662E-05 + progress = 0.019538 +RE_794 = 4.1054864269E-05 + progress = 0.032091 +RE_795 = 3.9136018136E-05 + progress = 0.046739 +RE_796 = 3.9000069231E-05 + progress = 0.003474 +RE_797 = 3.9108138334E-05 - progress =-0.002771 +RE_798 = 3.8146498364E-05 + progress = 0.024589 +RE_799 = 3.7495102989E-05 + progress = 0.017076 +RE_800 = 3.6619409620E-05 + progress = 0.023355 +RE_801 = 3.6877503858E-05 - progress =-0.007048 +RE_802 = 3.6121537457E-05 + progress = 0.020499 +RE_803 = 3.4804832928E-05 + progress = 0.036452 +RE_804 = 3.3901950291E-05 + progress = 0.025941 +RE_805 = 3.1334263849E-05 + progress = 0.075739 +RE_806 = 3.0200655038E-05 + progress = 0.036178 +RE_807 = 3.0434748505E-05 - progress =-0.007751 +RE_808 = 3.0498678486E-05 - progress =-0.002101 +RE_809 = 3.0418580788E-05 -+ progress = 0.002626 +RE_810 = 3.0563453313E-05 - progress =-0.004763 +RE_811 = 3.0386921093E-05 -+ progress = 0.005776 +RE_812 = 2.9928794497E-05 + progress = 0.015076 +RE_813 = 2.9706912003E-05 + progress = 0.007414 +RE_814 = 2.9506689544E-05 + progress = 0.006740 +RE_815 = 2.9391295497E-05 + progress = 0.003911 +RE_816 = 2.9038110160E-05 + progress = 0.012017 +RE_817 = 2.8598386180E-05 + progress = 0.015143 +RE_818 = 2.8253595625E-05 + progress = 0.012056 +RE_819 = 2.7767770587E-05 + progress = 0.017195 +RE_820 = 2.7868980781E-05 - progress =-0.003645 +RE_821 = 2.7518200740E-05 + progress = 0.012587 +RE_822 = 2.6633314789E-05 + progress = 0.032156 +RE_823 = 2.6316085103E-05 + progress = 0.011911 +RE_824 = 2.6332326335E-05 - progress =-0.000617 +RE_825 = 2.6104088899E-05 + progress = 0.008668 +RE_826 = 2.5810922501E-05 + progress = 0.011231 +RE_827 = 2.5455366810E-05 + progress = 0.013775 +RE_828 = 2.5684437716E-05 - progress =-0.008999 +RE_829 = 2.5291319202E-05 + progress = 0.015306 +RE_830 = 2.5125220331E-05 + progress = 0.006567 +RE_831 = 2.4787908659E-05 + progress = 0.013425 +RE_832 = 2.4493162822E-05 + progress = 0.011891 +RE_833 = 2.4150465573E-05 + progress = 0.013992 +RE_834 = 2.4054497501E-05 + progress = 0.003974 +RE_835 = 2.3989326616E-05 + progress = 0.002709 +RE_836 = 2.3035793362E-05 + progress = 0.039748 +RE_837 = 2.1949914306E-05 + progress = 0.047139 +RE_838 = 2.2013317886E-05 - progress =-0.002889 +RE_839 = 2.1766921205E-05 + progress = 0.011193 +RE_840 = 1.8947085257E-05 + progress = 0.129547 +RE_841 = 1.7039844864E-05 + progress = 0.100661 +RE_842 = 1.6786901543E-05 + progress = 0.014844 +RE_843 = 1.5560572804E-05 + progress = 0.073053 +RE_844 = 1.5523414880E-05 + progress = 0.002388 +RE_845 = 1.4951052195E-05 + progress = 0.036871 +RE_846 = 1.5003720326E-05 - progress =-0.003523 +RE_847 = 1.5269073011E-05 - progress =-0.017686 +RE_848 = 1.5563916622E-05 - progress =-0.019310 +RE_849 = 1.5751249928E-05 - progress =-0.012036 +RE_850 = 1.5797780112E-05 - progress =-0.002954 +RE_851 = 1.5999232191E-05 - progress =-0.012752 +RE_852 = 1.6096856964E-05 - progress =-0.006102 +RE_853 = 1.6289462528E-05 - progress =-0.011965 +RE_854 = 1.6489771386E-05 - progress =-0.012297 +RE_855 = 1.6590009123E-05 - progress =-0.006079 +RE_856 = 1.6822628263E-05 - progress =-0.014022 +RE_857 = 1.6602641915E-05 -+ progress = 0.013077 +RE_858 = 1.5920861792E-05 -+ progress = 0.041065 +RE_859 = 1.5962874019E-05 - progress =-0.002639 +RE_860 = 1.6033882175E-05 - progress =-0.004448 +RE_861 = 1.6080255993E-05 - progress =-0.002892 +RE_862 = 1.5513980906E-05 -+ progress = 0.035216 +RE_863 = 1.4894474064E-05 + progress = 0.039932 +RE_864 = 1.4946248504E-05 - progress =-0.003476 +RE_865 = 1.4959562392E-05 - progress =-0.000891 +RE_866 = 1.4993365229E-05 - progress =-0.002260 +RE_867 = 1.4996496695E-05 - progress =-0.000209 +RE_868 = 1.5030435922E-05 - progress =-0.002263 +RE_869 = 1.4917778713E-05 -+ progress = 0.007495 +RE_870 = 1.4651800996E-05 + progress = 0.017830 +RE_871 = 1.4573990803E-05 + progress = 0.005311 +RE_872 = 1.4409366277E-05 + progress = 0.011296 +RE_873 = 1.4317955638E-05 + progress = 0.006344 +RE_874 = 1.3898155022E-05 + progress = 0.029320 +RE_875 = 1.3685400076E-05 + progress = 0.015308 +RE_876 = 1.3657057316E-05 + progress = 0.002071 +RE_877 = 1.3135553258E-05 + progress = 0.038186 +RE_878 = 1.2820599641E-05 + progress = 0.023977 +RE_879 = 1.2537270999E-05 + progress = 0.022099 +RE_880 = 1.2247161914E-05 + progress = 0.023140 +RE_881 = 1.2015819124E-05 + progress = 0.018890 +RE_882 = 1.1715441309E-05 + progress = 0.024999 +RE_883 = 1.1532251090E-05 + progress = 0.015637 +RE_884 = 1.1433604767E-05 + progress = 0.008554 +RE_885 = 1.1386179586E-05 + progress = 0.004148 +RE_886 = 1.1255776679E-05 + progress = 0.011453 +RE_887 = 1.1123247969E-05 + progress = 0.011774 +RE_888 = 1.1065946755E-05 + progress = 0.005151 +RE_889 = 1.0900551950E-05 + progress = 0.014946 +RE_890 = 1.0874242491E-05 + progress = 0.002414 +RE_891 = 1.0861995765E-05 + progress = 0.001126 +RE_892 = 1.0860332576E-05 + progress = 0.000153 +RE_893 = 1.0788130565E-05 + progress = 0.006648 +RE_894 = 1.0764903353E-05 + progress = 0.002153 +RE_895 = 1.0498107081E-05 + progress = 0.024784 +RE_896 = 1.0452789020E-05 + progress = 0.004317 +RE_897 = 1.0473366612E-05 - progress =-0.001969 +RE_898 = 1.0394464133E-05 + progress = 0.007534 +RE_899 = 1.0322111257E-05 + progress = 0.006961 +RE_900 = 1.0086873375E-05 + progress = 0.022790 +RE_901 = 9.9552695559E-06 + progress = 0.013047 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 901 +Total number of matrix-vector products: 901 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 2.8455 +--Everything below is processor times-- +Total time: 2.7244 + Initialization time: 0.1138 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1065 + make particle: 0.0002 + Internal fields: 2.6098 + one solution: 2.6098 + matvec products: 2.4870 + incident beam: 0.0016 + init solver: 0.0033 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.12/CrossSec-Y new file mode 100644 index 00000000..4f49a7c0 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 9.063414787e-25 +Qext = 5.079479859e-29 +Cabs = 6.350353651e-25 +Qabs = 3.55897796e-29 +Cenh = 9.0634147870E-25 +Crad = 2.7130611364E-25 + +EELS and Cathodoluminescence + +Peels = 2.0918091931E-03 +Pcl = 6.2616644610E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.12/log new file mode 100644 index 00000000..14782ffb --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.12/log @@ -0,0 +1,844 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.12 -grid 16 -lambda 397.38525135772835 -m 0.05 2.07 ' +lambda: 397.3852514 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.05+2.07i +Dipoles/lambda: 42.3878 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.191597255 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:453.1561278+23.25817678i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8145533031E-01 + progress = 0.218545 +RE_002 = 6.7193111135E-01 + progress = 0.140154 +RE_003 = 6.8862345410E-01 - progress =-0.024842 +RE_004 = 6.6625829452E-01 + progress = 0.032478 +RE_005 = 6.5931741099E-01 + progress = 0.010418 +RE_006 = 6.5292461747E-01 + progress = 0.009696 +RE_007 = 6.3716478671E-01 + progress = 0.024137 +RE_008 = 5.5694937203E-01 + progress = 0.125894 +RE_009 = 5.2794416091E-01 + progress = 0.052079 +RE_010 = 4.5004020946E-01 + progress = 0.147561 +RE_011 = 4.4312404201E-01 + progress = 0.015368 +RE_012 = 4.3980057278E-01 + progress = 0.007500 +RE_013 = 4.1755354659E-01 + progress = 0.050584 +RE_014 = 4.1532943088E-01 + progress = 0.005327 +RE_015 = 4.1255981474E-01 + progress = 0.006668 +RE_016 = 4.0817628943E-01 + progress = 0.010625 +RE_017 = 3.8273276846E-01 + progress = 0.062335 +RE_018 = 3.6512588875E-01 + progress = 0.046003 +RE_019 = 3.4963499508E-01 + progress = 0.042426 +RE_020 = 3.3600355795E-01 + progress = 0.038988 +RE_021 = 3.3038506376E-01 + progress = 0.016722 +RE_022 = 3.1386473001E-01 + progress = 0.050003 +RE_023 = 3.0755072876E-01 + progress = 0.020117 +RE_024 = 3.0013494413E-01 + progress = 0.024112 +RE_025 = 2.9909710339E-01 + progress = 0.003458 +RE_026 = 2.9762363600E-01 + progress = 0.004926 +RE_027 = 2.9611319990E-01 + progress = 0.005075 +RE_028 = 2.9033134196E-01 + progress = 0.019526 +RE_029 = 2.8600058228E-01 + progress = 0.014917 +RE_030 = 2.8503396840E-01 + progress = 0.003380 +RE_031 = 2.8333298416E-01 + progress = 0.005968 +RE_032 = 2.8512490107E-01 - progress =-0.006324 +RE_033 = 2.8703222047E-01 - progress =-0.006689 +RE_034 = 2.8902518025E-01 - progress =-0.006943 +RE_035 = 2.8367784365E-01 -+ progress = 0.018501 +RE_036 = 2.7255002678E-01 + progress = 0.039227 +RE_037 = 2.6827202064E-01 + progress = 0.015696 +RE_038 = 2.6400393474E-01 + progress = 0.015910 +RE_039 = 2.6024335126E-01 + progress = 0.014244 +RE_040 = 2.6067512206E-01 - progress =-0.001659 +RE_041 = 2.5948824150E-01 + progress = 0.004553 +RE_042 = 2.3865491819E-01 + progress = 0.080286 +RE_043 = 2.3519769965E-01 + progress = 0.014486 +RE_044 = 2.2795927533E-01 + progress = 0.030776 +RE_045 = 2.1468371039E-01 + progress = 0.058237 +RE_046 = 2.0633824379E-01 + progress = 0.038873 +RE_047 = 2.0445644101E-01 + progress = 0.009120 +RE_048 = 2.0474937800E-01 - progress =-0.001433 +RE_049 = 2.0504573884E-01 - progress =-0.001447 +RE_050 = 2.0499392698E-01 -+ progress = 0.000253 +RE_051 = 2.0053013189E-01 + progress = 0.021775 +RE_052 = 1.9571057098E-01 + progress = 0.024034 +RE_053 = 1.9286651420E-01 + progress = 0.014532 +RE_054 = 1.9155329034E-01 + progress = 0.006809 +RE_055 = 1.9142184795E-01 + progress = 0.000686 +RE_056 = 1.9125998335E-01 + progress = 0.000846 +RE_057 = 1.9156717515E-01 - progress =-0.001606 +RE_058 = 1.9120989922E-01 + progress = 0.001865 +RE_059 = 1.9082079389E-01 + progress = 0.002035 +RE_060 = 1.9033460638E-01 + progress = 0.002548 +RE_061 = 1.8613578925E-01 + progress = 0.022060 +RE_062 = 1.8480962817E-01 + progress = 0.007125 +RE_063 = 1.8433479805E-01 + progress = 0.002569 +RE_064 = 1.8323235613E-01 + progress = 0.005981 +RE_065 = 1.8285375978E-01 + progress = 0.002066 +RE_066 = 1.8066039607E-01 + progress = 0.011995 +RE_067 = 1.8052191867E-01 + progress = 0.000767 +RE_068 = 1.7786248863E-01 + progress = 0.014732 +RE_069 = 1.7340515288E-01 + progress = 0.025061 +RE_070 = 1.7324017600E-01 + progress = 0.000951 +RE_071 = 1.7260665486E-01 + progress = 0.003657 +RE_072 = 1.6646320812E-01 + progress = 0.035592 +RE_073 = 1.5630765422E-01 + progress = 0.061008 +RE_074 = 1.4840069705E-01 + progress = 0.050586 +RE_075 = 1.4279401247E-01 + progress = 0.037781 +RE_076 = 1.3850540507E-01 + progress = 0.030034 +RE_077 = 1.3143503955E-01 + progress = 0.051048 +RE_078 = 1.2728466731E-01 + progress = 0.031577 +RE_079 = 1.2448460500E-01 + progress = 0.021998 +RE_080 = 1.2253005555E-01 + progress = 0.015701 +RE_081 = 1.2066562627E-01 + progress = 0.015216 +RE_082 = 1.1920599830E-01 + progress = 0.012096 +RE_083 = 1.1837911443E-01 + progress = 0.006937 +RE_084 = 1.1776094159E-01 + progress = 0.005222 +RE_085 = 1.1713559623E-01 + progress = 0.005310 +RE_086 = 1.1640730993E-01 + progress = 0.006217 +RE_087 = 1.1626315966E-01 + progress = 0.001238 +RE_088 = 1.1462479739E-01 + progress = 0.014092 +RE_089 = 1.1361690569E-01 + progress = 0.008793 +RE_090 = 1.1054960285E-01 + progress = 0.026997 +RE_091 = 1.0458635004E-01 + progress = 0.053942 +RE_092 = 1.0191823806E-01 + progress = 0.025511 +RE_093 = 1.0052712775E-01 + progress = 0.013649 +RE_094 = 9.9291639467E-02 + progress = 0.012290 +RE_095 = 9.8568013163E-02 + progress = 0.007288 +RE_096 = 9.8641440813E-02 - progress =-0.000745 +RE_097 = 9.8696223904E-02 - progress =-0.000555 +RE_098 = 9.8630524342E-02 -+ progress = 0.000666 +RE_099 = 9.8699674900E-02 - progress =-0.000701 +RE_100 = 9.8798479889E-02 - progress =-0.001001 +RE_101 = 9.8864562846E-02 - progress =-0.000669 +RE_102 = 9.8788447510E-02 -+ progress = 0.000770 +RE_103 = 9.9026675633E-02 - progress =-0.002411 +RE_104 = 9.8774765095E-02 -+ progress = 0.002544 +RE_105 = 9.8660662357E-02 -+ progress = 0.001155 +RE_106 = 9.8799626950E-02 - progress =-0.001409 +RE_107 = 9.8707811781E-02 -+ progress = 0.000929 +RE_108 = 9.8909419588E-02 - progress =-0.002042 +RE_109 = 9.8949604064E-02 - progress =-0.000406 +RE_110 = 9.9193524800E-02 - progress =-0.002465 +RE_111 = 9.9177956690E-02 -+ progress = 0.000157 +RE_112 = 9.9180905033E-02 - progress =-0.000030 +RE_113 = 9.9289123780E-02 - progress =-0.001091 +RE_114 = 9.9290019851E-02 - progress =-0.000009 +RE_115 = 9.9366428669E-02 - progress =-0.000770 +RE_116 = 9.9425023610E-02 - progress =-0.000590 +RE_117 = 9.9454683548E-02 - progress =-0.000298 +RE_118 = 9.9349834647E-02 -+ progress = 0.001054 +RE_119 = 9.9033104049E-02 -+ progress = 0.003188 +RE_120 = 9.8884383311E-02 -+ progress = 0.001502 +RE_121 = 9.8269952147E-02 + progress = 0.006214 +RE_122 = 9.7794754720E-02 + progress = 0.004836 +RE_123 = 9.7107781052E-02 + progress = 0.007025 +RE_124 = 9.6607726827E-02 + progress = 0.005149 +RE_125 = 9.6111585896E-02 + progress = 0.005136 +RE_126 = 9.4945482733E-02 + progress = 0.012133 +RE_127 = 9.4608306056E-02 + progress = 0.003551 +RE_128 = 9.4421655330E-02 + progress = 0.001973 +RE_129 = 9.4436629156E-02 - progress =-0.000159 +RE_130 = 9.3616651549E-02 + progress = 0.008683 +RE_131 = 9.3068752796E-02 + progress = 0.005853 +RE_132 = 9.2430361811E-02 + progress = 0.006859 +RE_133 = 9.1985462256E-02 + progress = 0.004813 +RE_134 = 9.1430976869E-02 + progress = 0.006028 +RE_135 = 9.1011286633E-02 + progress = 0.004590 +RE_136 = 9.0763134876E-02 + progress = 0.002727 +RE_137 = 9.0442487250E-02 + progress = 0.003533 +RE_138 = 9.0333657174E-02 + progress = 0.001203 +RE_139 = 9.0145847414E-02 + progress = 0.002079 +RE_140 = 9.0106565481E-02 + progress = 0.000436 +RE_141 = 9.0000603025E-02 + progress = 0.001176 +RE_142 = 9.0000561737E-02 + progress = 0.000000 +RE_143 = 9.0153528675E-02 - progress =-0.001700 +RE_144 = 9.0101406479E-02 -+ progress = 0.000578 +RE_145 = 9.0216585041E-02 - progress =-0.001278 +RE_146 = 9.0141693411E-02 -+ progress = 0.000830 +RE_147 = 8.9195982482E-02 + progress = 0.010491 +RE_148 = 8.8229886803E-02 + progress = 0.010831 +RE_149 = 8.7975330432E-02 + progress = 0.002885 +RE_150 = 8.7759386793E-02 + progress = 0.002455 +RE_151 = 8.7633373436E-02 + progress = 0.001436 +RE_152 = 8.7110272993E-02 + progress = 0.005969 +RE_153 = 8.5791848580E-02 + progress = 0.015135 +RE_154 = 8.5857302822E-02 - progress =-0.000763 +RE_155 = 8.5947660358E-02 - progress =-0.001052 +RE_156 = 8.5860267977E-02 -+ progress = 0.001017 +RE_157 = 8.5960032101E-02 - progress =-0.001162 +RE_158 = 8.6117219357E-02 - progress =-0.001829 +RE_159 = 8.6303367227E-02 - progress =-0.002162 +RE_160 = 8.6370666911E-02 - progress =-0.000780 +RE_161 = 8.6217578703E-02 -+ progress = 0.001772 +RE_162 = 8.5425465370E-02 + progress = 0.009187 +RE_163 = 8.4004827233E-02 + progress = 0.016630 +RE_164 = 8.3204179571E-02 + progress = 0.009531 +RE_165 = 8.2194494881E-02 + progress = 0.012135 +RE_166 = 8.1881532060E-02 + progress = 0.003808 +RE_167 = 8.1980522467E-02 - progress =-0.001209 +RE_168 = 8.1564255670E-02 + progress = 0.005078 +RE_169 = 8.2002733571E-02 - progress =-0.005376 +RE_170 = 8.1820975714E-02 -+ progress = 0.002216 +RE_171 = 8.1635318472E-02 -+ progress = 0.002269 +RE_172 = 8.2106344613E-02 - progress =-0.005770 +RE_173 = 8.2422152386E-02 - progress =-0.003846 +RE_174 = 8.2450252806E-02 - progress =-0.000341 +RE_175 = 8.2900271954E-02 - progress =-0.005458 +RE_176 = 8.3368558384E-02 - progress =-0.005649 +RE_177 = 8.3839927671E-02 - progress =-0.005654 +RE_178 = 8.4249139799E-02 - progress =-0.004881 +RE_179 = 8.4694255447E-02 - progress =-0.005283 +RE_180 = 8.4538923271E-02 -+ progress = 0.001834 +RE_181 = 8.4314144599E-02 -+ progress = 0.002659 +RE_182 = 8.4250344497E-02 -+ progress = 0.000757 +RE_183 = 8.3929542397E-02 -+ progress = 0.003808 +RE_184 = 8.3731872192E-02 -+ progress = 0.002355 +RE_185 = 8.3503642113E-02 -+ progress = 0.002726 +RE_186 = 8.3559337153E-02 - progress =-0.000667 +RE_187 = 8.3690050621E-02 - progress =-0.001564 +RE_188 = 8.3706327502E-02 - progress =-0.000194 +RE_189 = 8.3863062308E-02 - progress =-0.001872 +RE_190 = 8.3977941814E-02 - progress =-0.001370 +RE_191 = 8.2986833925E-02 -+ progress = 0.011802 +RE_192 = 8.2314738383E-02 -+ progress = 0.008099 +RE_193 = 8.1076804178E-02 + progress = 0.015039 +RE_194 = 7.7661864712E-02 + progress = 0.042120 +RE_195 = 7.7216647682E-02 + progress = 0.005733 +RE_196 = 7.5216692122E-02 + progress = 0.025901 +RE_197 = 6.7423726583E-02 + progress = 0.103607 +RE_198 = 6.4328396069E-02 + progress = 0.045909 +RE_199 = 6.2585470104E-02 + progress = 0.027094 +RE_200 = 5.5237386238E-02 + progress = 0.117409 +RE_201 = 5.0544774393E-02 + progress = 0.084954 +RE_202 = 4.8861635117E-02 + progress = 0.033300 +RE_203 = 4.5784986297E-02 + progress = 0.062967 +RE_204 = 4.4544901807E-02 + progress = 0.027085 +RE_205 = 4.3461845584E-02 + progress = 0.024314 +RE_206 = 4.2720999193E-02 + progress = 0.017046 +RE_207 = 4.2925792807E-02 - progress =-0.004794 +RE_208 = 4.3238837292E-02 - progress =-0.007293 +RE_209 = 4.3338529167E-02 - progress =-0.002306 +RE_210 = 4.3586057728E-02 - progress =-0.005712 +RE_211 = 4.3731351984E-02 - progress =-0.003334 +RE_212 = 4.3787381267E-02 - progress =-0.001281 +RE_213 = 4.3885132598E-02 - progress =-0.002232 +RE_214 = 4.3945648918E-02 - progress =-0.001379 +RE_215 = 4.4085594214E-02 - progress =-0.003185 +RE_216 = 4.3975275216E-02 -+ progress = 0.002502 +RE_217 = 4.2675731497E-02 + progress = 0.029552 +RE_218 = 4.0795228653E-02 + progress = 0.044065 +RE_219 = 4.0029960327E-02 + progress = 0.018759 +RE_220 = 3.9562261132E-02 + progress = 0.011684 +RE_221 = 3.9252146241E-02 + progress = 0.007839 +RE_222 = 3.9084458009E-02 + progress = 0.004272 +RE_223 = 3.8816142120E-02 + progress = 0.006865 +RE_224 = 3.8596876819E-02 + progress = 0.005649 +RE_225 = 3.8623824504E-02 - progress =-0.000698 +RE_226 = 3.8605271833E-02 -+ progress = 0.000480 +RE_227 = 3.8408578687E-02 + progress = 0.005095 +RE_228 = 3.7360946842E-02 + progress = 0.027276 +RE_229 = 3.7071830853E-02 + progress = 0.007738 +RE_230 = 3.7013783744E-02 + progress = 0.001566 +RE_231 = 3.6989254946E-02 + progress = 0.000663 +RE_232 = 3.6384923887E-02 + progress = 0.016338 +RE_233 = 3.6140336229E-02 + progress = 0.006722 +RE_234 = 3.5613583059E-02 + progress = 0.014575 +RE_235 = 3.4222446957E-02 + progress = 0.039062 +RE_236 = 3.3475580412E-02 + progress = 0.021824 +RE_237 = 3.1965762264E-02 + progress = 0.045102 +RE_238 = 3.1230092396E-02 + progress = 0.023014 +RE_239 = 3.1101041670E-02 + progress = 0.004132 +RE_240 = 3.0555853451E-02 + progress = 0.017530 +RE_241 = 3.0401225489E-02 + progress = 0.005061 +RE_242 = 2.8169720442E-02 + progress = 0.073402 +RE_243 = 2.7884709999E-02 + progress = 0.010118 +RE_244 = 2.7574859740E-02 + progress = 0.011112 +RE_245 = 2.7286181289E-02 + progress = 0.010469 +RE_246 = 2.6919934039E-02 + progress = 0.013422 +RE_247 = 2.6578983622E-02 + progress = 0.012665 +RE_248 = 2.3270270474E-02 + progress = 0.124486 +RE_249 = 1.9815755466E-02 + progress = 0.148452 +RE_250 = 1.8853613974E-02 + progress = 0.048554 +RE_251 = 1.8314232209E-02 + progress = 0.028609 +RE_252 = 1.6794131725E-02 + progress = 0.083001 +RE_253 = 1.6841868167E-02 - progress =-0.002842 +RE_254 = 1.6286779819E-02 + progress = 0.032959 +RE_255 = 1.6135436918E-02 + progress = 0.009292 +RE_256 = 1.5723476302E-02 + progress = 0.025531 +RE_257 = 1.5817904036E-02 - progress =-0.006006 +RE_258 = 1.5859776174E-02 - progress =-0.002647 +RE_259 = 1.5516603298E-02 + progress = 0.021638 +RE_260 = 1.5441806784E-02 + progress = 0.004820 +RE_261 = 1.5233737689E-02 + progress = 0.013474 +RE_262 = 1.4893380631E-02 + progress = 0.022342 +RE_263 = 1.4724738718E-02 + progress = 0.011323 +RE_264 = 1.4643673002E-02 + progress = 0.005505 +RE_265 = 1.4362815896E-02 + progress = 0.019179 +RE_266 = 1.4165149298E-02 + progress = 0.013762 +RE_267 = 1.4031283677E-02 + progress = 0.009450 +RE_268 = 1.3922090594E-02 + progress = 0.007782 +RE_269 = 1.3804499169E-02 + progress = 0.008446 +RE_270 = 1.3630753890E-02 + progress = 0.012586 +RE_271 = 1.3472378034E-02 + progress = 0.011619 +RE_272 = 1.3263792969E-02 + progress = 0.015482 +RE_273 = 1.3228110548E-02 + progress = 0.002690 +RE_274 = 1.3155784094E-02 + progress = 0.005468 +RE_275 = 1.3126116985E-02 + progress = 0.002255 +RE_276 = 1.3276582998E-02 - progress =-0.011463 +RE_277 = 1.3433740551E-02 - progress =-0.011837 +RE_278 = 1.3458177331E-02 - progress =-0.001819 +RE_279 = 1.3501223141E-02 - progress =-0.003198 +RE_280 = 1.3240072761E-02 -+ progress = 0.019343 +RE_281 = 1.2753043313E-02 + progress = 0.036784 +RE_282 = 1.2540790132E-02 + progress = 0.016643 +RE_283 = 1.2561755732E-02 - progress =-0.001672 +RE_284 = 1.2433542494E-02 + progress = 0.010207 +RE_285 = 1.2440890477E-02 - progress =-0.000591 +RE_286 = 1.2533671419E-02 - progress =-0.007458 +RE_287 = 1.2669530276E-02 - progress =-0.010840 +RE_288 = 1.2812436079E-02 - progress =-0.011279 +RE_289 = 1.2863809988E-02 - progress =-0.004010 +RE_290 = 1.3002048478E-02 - progress =-0.010746 +RE_291 = 1.3060602499E-02 - progress =-0.004503 +RE_292 = 1.3106423409E-02 - progress =-0.003508 +RE_293 = 1.3187577165E-02 - progress =-0.006192 +RE_294 = 1.3228996731E-02 - progress =-0.003141 +RE_295 = 1.3174839222E-02 -+ progress = 0.004094 +RE_296 = 1.3129963140E-02 -+ progress = 0.003406 +RE_297 = 1.3064594070E-02 -+ progress = 0.004979 +RE_298 = 1.2996964912E-02 -+ progress = 0.005177 +RE_299 = 1.2923759455E-02 -+ progress = 0.005633 +RE_300 = 1.2822036438E-02 -+ progress = 0.007871 +RE_301 = 1.2816282951E-02 -+ progress = 0.000449 +RE_302 = 1.2816084568E-02 -+ progress = 0.000015 +RE_303 = 1.2804942248E-02 -+ progress = 0.000869 +RE_304 = 1.2747357929E-02 -+ progress = 0.004497 +RE_305 = 1.2559436862E-02 -+ progress = 0.014742 +RE_306 = 1.2444177290E-02 -+ progress = 0.009177 +RE_307 = 1.2335616684E-02 + progress = 0.008724 +RE_308 = 1.1914906941E-02 + progress = 0.034105 +RE_309 = 1.1600773135E-02 + progress = 0.026365 +RE_310 = 1.1368641052E-02 + progress = 0.020010 +RE_311 = 1.1164975605E-02 + progress = 0.017915 +RE_312 = 1.1062143775E-02 + progress = 0.009210 +RE_313 = 1.1047132605E-02 + progress = 0.001357 +RE_314 = 1.0502665310E-02 + progress = 0.049286 +RE_315 = 1.0420623556E-02 + progress = 0.007812 +RE_316 = 1.0413964917E-02 + progress = 0.000639 +RE_317 = 9.5945453624E-03 + progress = 0.078685 +RE_318 = 8.5480093245E-03 + progress = 0.109076 +RE_319 = 8.3713247107E-03 + progress = 0.020670 +RE_320 = 8.2276078024E-03 + progress = 0.017168 +RE_321 = 7.9575235818E-03 + progress = 0.032827 +RE_322 = 7.3373457892E-03 + progress = 0.077936 +RE_323 = 7.1597699371E-03 + progress = 0.024202 +RE_324 = 7.0007617996E-03 + progress = 0.022209 +RE_325 = 6.8674150347E-03 + progress = 0.019047 +RE_326 = 6.5736254627E-03 + progress = 0.042780 +RE_327 = 6.5236632308E-03 + progress = 0.007600 +RE_328 = 6.4463042536E-03 + progress = 0.011858 +RE_329 = 6.4501342203E-03 - progress =-0.000594 +RE_330 = 6.4408001196E-03 + progress = 0.001447 +RE_331 = 6.4357954067E-03 + progress = 0.000777 +RE_332 = 6.2500768706E-03 + progress = 0.028857 +RE_333 = 6.2412975014E-03 + progress = 0.001405 +RE_334 = 6.2052201761E-03 + progress = 0.005780 +RE_335 = 6.2083361846E-03 - progress =-0.000502 +RE_336 = 6.1429865769E-03 + progress = 0.010526 +RE_337 = 6.0535181586E-03 + progress = 0.014564 +RE_338 = 6.0406281191E-03 + progress = 0.002129 +RE_339 = 6.0367035141E-03 + progress = 0.000650 +RE_340 = 6.0558528318E-03 - progress =-0.003172 +RE_341 = 6.0690391529E-03 - progress =-0.002177 +RE_342 = 6.0195154386E-03 + progress = 0.008160 +RE_343 = 5.9699778771E-03 + progress = 0.008229 +RE_344 = 5.9438534872E-03 + progress = 0.004376 +RE_345 = 5.9093041146E-03 + progress = 0.005813 +RE_346 = 5.8409921325E-03 + progress = 0.011560 +RE_347 = 5.5680847000E-03 + progress = 0.046723 +RE_348 = 5.2037869706E-03 + progress = 0.065426 +RE_349 = 5.0308108294E-03 + progress = 0.033240 +RE_350 = 4.7608865265E-03 + progress = 0.053654 +RE_351 = 4.5814743602E-03 + progress = 0.037685 +RE_352 = 4.4970229354E-03 + progress = 0.018433 +RE_353 = 4.5113642066E-03 - progress =-0.003189 +RE_354 = 4.4243370608E-03 + progress = 0.019291 +RE_355 = 4.3035498771E-03 + progress = 0.027301 +RE_356 = 4.2029535793E-03 + progress = 0.023375 +RE_357 = 3.8178602905E-03 + progress = 0.091624 +RE_358 = 3.7806215687E-03 + progress = 0.009754 +RE_359 = 3.6882160001E-03 + progress = 0.024442 +RE_360 = 3.5521011902E-03 + progress = 0.036905 +RE_361 = 3.5368332470E-03 + progress = 0.004298 +RE_362 = 3.4871787994E-03 + progress = 0.014039 +RE_363 = 3.4233139845E-03 + progress = 0.018314 +RE_364 = 3.3947937412E-03 + progress = 0.008331 +RE_365 = 3.3876494881E-03 + progress = 0.002104 +RE_366 = 3.3389046267E-03 + progress = 0.014389 +RE_367 = 3.3193544326E-03 + progress = 0.005855 +RE_368 = 3.2873790230E-03 + progress = 0.009633 +RE_369 = 3.2572424533E-03 + progress = 0.009167 +RE_370 = 3.2186035047E-03 + progress = 0.011862 +RE_371 = 3.2167944409E-03 + progress = 0.000562 +RE_372 = 3.1731496994E-03 + progress = 0.013568 +RE_373 = 3.1736777474E-03 - progress =-0.000166 +RE_374 = 3.1606904578E-03 + progress = 0.004092 +RE_375 = 3.0457081998E-03 + progress = 0.036379 +RE_376 = 3.0392506731E-03 + progress = 0.002120 +RE_377 = 2.9456349378E-03 + progress = 0.030802 +RE_378 = 2.8428804316E-03 + progress = 0.034884 +RE_379 = 2.8321364806E-03 + progress = 0.003779 +RE_380 = 2.7550609958E-03 + progress = 0.027215 +RE_381 = 2.7080537625E-03 + progress = 0.017062 +RE_382 = 2.5819411697E-03 + progress = 0.046569 +RE_383 = 2.5010362614E-03 + progress = 0.031335 +RE_384 = 2.4409682730E-03 + progress = 0.024017 +RE_385 = 2.3828720489E-03 + progress = 0.023800 +RE_386 = 2.3591335377E-03 + progress = 0.009962 +RE_387 = 2.3463043807E-03 + progress = 0.005438 +RE_388 = 2.3158114494E-03 + progress = 0.012996 +RE_389 = 2.3073611864E-03 + progress = 0.003649 +RE_390 = 2.3082266457E-03 - progress =-0.000375 +RE_391 = 2.3129030052E-03 - progress =-0.002026 +RE_392 = 2.3075812041E-03 -+ progress = 0.002301 +RE_393 = 2.3108779935E-03 - progress =-0.001429 +RE_394 = 2.3198309587E-03 - progress =-0.003874 +RE_395 = 2.3246132239E-03 - progress =-0.002061 +RE_396 = 2.3272071596E-03 - progress =-0.001116 +RE_397 = 2.3236774521E-03 -+ progress = 0.001517 +RE_398 = 2.3246544501E-03 - progress =-0.000420 +RE_399 = 2.3217830398E-03 -+ progress = 0.001235 +RE_400 = 2.3190817130E-03 -+ progress = 0.001163 +RE_401 = 2.2971792222E-03 + progress = 0.009444 +RE_402 = 2.2849807956E-03 + progress = 0.005310 +RE_403 = 2.2676170404E-03 + progress = 0.007599 +RE_404 = 2.1574526821E-03 + progress = 0.048582 +RE_405 = 2.1200516798E-03 + progress = 0.017336 +RE_406 = 2.0422716775E-03 + progress = 0.036688 +RE_407 = 1.9229196978E-03 + progress = 0.058441 +RE_408 = 1.8405729108E-03 + progress = 0.042824 +RE_409 = 1.8135071867E-03 + progress = 0.014705 +RE_410 = 1.8041117432E-03 + progress = 0.005181 +RE_411 = 1.7952962715E-03 + progress = 0.004886 +RE_412 = 1.7984998300E-03 - progress =-0.001784 +RE_413 = 1.8015846784E-03 - progress =-0.001715 +RE_414 = 1.8041907378E-03 - progress =-0.001447 +RE_415 = 1.8072287964E-03 - progress =-0.001684 +RE_416 = 1.7748578225E-03 + progress = 0.017912 +RE_417 = 1.7614746162E-03 + progress = 0.007540 +RE_418 = 1.7166686158E-03 + progress = 0.025437 +RE_419 = 1.6979319577E-03 + progress = 0.010915 +RE_420 = 1.6873768563E-03 + progress = 0.006216 +RE_421 = 1.6425782200E-03 + progress = 0.026549 +RE_422 = 1.6304881848E-03 + progress = 0.007360 +RE_423 = 1.6215250659E-03 + progress = 0.005497 +RE_424 = 1.5426938926E-03 + progress = 0.048615 +RE_425 = 1.5161922601E-03 + progress = 0.017179 +RE_426 = 1.4664401065E-03 + progress = 0.032814 +RE_427 = 1.4202043652E-03 + progress = 0.031529 +RE_428 = 1.3521291199E-03 + progress = 0.047933 +RE_429 = 1.2917731671E-03 + progress = 0.044638 +RE_430 = 1.2493243924E-03 + progress = 0.032861 +RE_431 = 1.2147100219E-03 + progress = 0.027706 +RE_432 = 1.1457950857E-03 + progress = 0.056734 +RE_433 = 1.1308509859E-03 + progress = 0.013043 +RE_434 = 1.0871650177E-03 + progress = 0.038631 +RE_435 = 1.0636162229E-03 + progress = 0.021661 +RE_436 = 1.0581489615E-03 + progress = 0.005140 +RE_437 = 1.0380470257E-03 + progress = 0.018997 +RE_438 = 1.0284028521E-03 + progress = 0.009291 +RE_439 = 1.0298514994E-03 - progress =-0.001409 +RE_440 = 1.0216028438E-03 + progress = 0.008010 +RE_441 = 1.0184441074E-03 + progress = 0.003092 +RE_442 = 1.0171261293E-03 + progress = 0.001294 +RE_443 = 1.0084355917E-03 + progress = 0.008544 +RE_444 = 1.0097974797E-03 - progress =-0.001350 +RE_445 = 9.9302369362E-04 + progress = 0.016611 +RE_446 = 9.3842221843E-04 + progress = 0.054985 +RE_447 = 9.1929151282E-04 + progress = 0.020386 +RE_448 = 8.4842027964E-04 + progress = 0.077093 +RE_449 = 8.4482644430E-04 + progress = 0.004236 +RE_450 = 8.3463044919E-04 + progress = 0.012069 +RE_451 = 8.3354535680E-04 + progress = 0.001300 +RE_452 = 8.0675216407E-04 + progress = 0.032144 +RE_453 = 7.9404634915E-04 + progress = 0.015749 +RE_454 = 7.8146414812E-04 + progress = 0.015846 +RE_455 = 7.5349081591E-04 + progress = 0.035796 +RE_456 = 7.4720492497E-04 + progress = 0.008342 +RE_457 = 7.3913892187E-04 + progress = 0.010795 +RE_458 = 7.3901649129E-04 + progress = 0.000166 +RE_459 = 7.3532338799E-04 + progress = 0.004997 +RE_460 = 7.3536748424E-04 - progress =-0.000060 +RE_461 = 7.3351975044E-04 + progress = 0.002513 +RE_462 = 7.3195447951E-04 + progress = 0.002134 +RE_463 = 7.2937515055E-04 + progress = 0.003524 +RE_464 = 7.2756554117E-04 + progress = 0.002481 +RE_465 = 7.1698033510E-04 + progress = 0.014549 +RE_466 = 6.9103669325E-04 + progress = 0.036185 +RE_467 = 6.6583379506E-04 + progress = 0.036471 +RE_468 = 6.2301269810E-04 + progress = 0.064312 +RE_469 = 5.9704701874E-04 + progress = 0.041678 +RE_470 = 5.8814706197E-04 + progress = 0.014907 +RE_471 = 5.7830348767E-04 + progress = 0.016737 +RE_472 = 5.4945921630E-04 + progress = 0.049877 +RE_473 = 5.2409070308E-04 + progress = 0.046170 +RE_474 = 5.0109641669E-04 + progress = 0.043875 +RE_475 = 5.0184392670E-04 - progress =-0.001492 +RE_476 = 4.9727513728E-04 + progress = 0.009104 +RE_477 = 4.8968470667E-04 + progress = 0.015264 +RE_478 = 4.7432864664E-04 + progress = 0.031359 +RE_479 = 4.6848179953E-04 + progress = 0.012327 +RE_480 = 4.6515274523E-04 + progress = 0.007106 +RE_481 = 4.5619008817E-04 + progress = 0.019268 +RE_482 = 4.4977834397E-04 + progress = 0.014055 +RE_483 = 4.5022530868E-04 - progress =-0.000994 +RE_484 = 4.4754962524E-04 + progress = 0.005943 +RE_485 = 4.4339237351E-04 + progress = 0.009289 +RE_486 = 4.4005318106E-04 + progress = 0.007531 +RE_487 = 4.3900788129E-04 + progress = 0.002375 +RE_488 = 4.1661970003E-04 + progress = 0.050997 +RE_489 = 4.1466679396E-04 + progress = 0.004688 +RE_490 = 4.1416520480E-04 + progress = 0.001210 +RE_491 = 4.1351821713E-04 + progress = 0.001562 +RE_492 = 4.1268122613E-04 + progress = 0.002024 +RE_493 = 3.7867292213E-04 + progress = 0.082408 +RE_494 = 3.6425930644E-04 + progress = 0.038063 +RE_495 = 3.6172343445E-04 + progress = 0.006962 +RE_496 = 3.5454184924E-04 + progress = 0.019854 +RE_497 = 3.5167966079E-04 + progress = 0.008073 +RE_498 = 3.4991533962E-04 + progress = 0.005017 +RE_499 = 3.4238679064E-04 + progress = 0.021515 +RE_500 = 3.3715153095E-04 + progress = 0.015290 +RE_501 = 3.3687003361E-04 + progress = 0.000835 +RE_502 = 3.2831673920E-04 + progress = 0.025390 +RE_503 = 3.1349699328E-04 + progress = 0.045139 +RE_504 = 3.1063611635E-04 + progress = 0.009126 +RE_505 = 3.0291382420E-04 + progress = 0.024860 +RE_506 = 3.0086468734E-04 + progress = 0.006765 +RE_507 = 2.9564103764E-04 + progress = 0.017362 +RE_508 = 2.9505703174E-04 + progress = 0.001975 +RE_509 = 2.9498328881E-04 + progress = 0.000250 +RE_510 = 2.8122106750E-04 + progress = 0.046654 +RE_511 = 2.7546860927E-04 + progress = 0.020455 +RE_512 = 2.6934532136E-04 + progress = 0.022229 +RE_513 = 2.6202646696E-04 + progress = 0.027173 +RE_514 = 2.5896925149E-04 + progress = 0.011668 +RE_515 = 2.5579495120E-04 + progress = 0.012257 +RE_516 = 2.5540597242E-04 + progress = 0.001521 +RE_517 = 2.5694541695E-04 - progress =-0.006027 +RE_518 = 2.5677765448E-04 -+ progress = 0.000653 +RE_519 = 2.5688085920E-04 - progress =-0.000402 +RE_520 = 2.5668027723E-04 -+ progress = 0.000781 +RE_521 = 2.5656888121E-04 -+ progress = 0.000434 +RE_522 = 2.5666685376E-04 - progress =-0.000382 +RE_523 = 2.5689815348E-04 - progress =-0.000901 +RE_524 = 2.5693617011E-04 - progress =-0.000148 +RE_525 = 2.5643077987E-04 -+ progress = 0.001967 +RE_526 = 2.5645795216E-04 - progress =-0.000106 +RE_527 = 2.5674753856E-04 - progress =-0.001129 +RE_528 = 2.5388317364E-04 + progress = 0.011156 +RE_529 = 2.5214118783E-04 + progress = 0.006861 +RE_530 = 2.5106548249E-04 + progress = 0.004266 +RE_531 = 2.4673487983E-04 + progress = 0.017249 +RE_532 = 2.4123581452E-04 + progress = 0.022287 +RE_533 = 2.4054965030E-04 + progress = 0.002844 +RE_534 = 2.3729724359E-04 + progress = 0.013521 +RE_535 = 2.3679674632E-04 + progress = 0.002109 +RE_536 = 2.3540471941E-04 + progress = 0.005879 +RE_537 = 2.3130520895E-04 + progress = 0.017415 +RE_538 = 2.3198087677E-04 - progress =-0.002921 +RE_539 = 2.3045286356E-04 + progress = 0.006587 +RE_540 = 2.3029789753E-04 + progress = 0.000672 +RE_541 = 2.3056915066E-04 - progress =-0.001178 +RE_542 = 2.3055857146E-04 -+ progress = 0.000046 +RE_543 = 2.2945686208E-04 + progress = 0.004778 +RE_544 = 2.2797583106E-04 + progress = 0.006455 +RE_545 = 2.2697320485E-04 + progress = 0.004398 +RE_546 = 2.2367578394E-04 + progress = 0.014528 +RE_547 = 2.2282326647E-04 + progress = 0.003811 +RE_548 = 2.2075396340E-04 + progress = 0.009287 +RE_549 = 2.2057118673E-04 + progress = 0.000828 +RE_550 = 2.1941290049E-04 + progress = 0.005251 +RE_551 = 2.1955871910E-04 - progress =-0.000665 +RE_552 = 2.1970438063E-04 - progress =-0.000663 +RE_553 = 2.1973793097E-04 - progress =-0.000153 +RE_554 = 2.1965338242E-04 -+ progress = 0.000385 +RE_555 = 2.1779435998E-04 + progress = 0.008463 +RE_556 = 2.1420630277E-04 + progress = 0.016475 +RE_557 = 2.1194470837E-04 + progress = 0.010558 +RE_558 = 2.0764932206E-04 + progress = 0.020267 +RE_559 = 2.0350396240E-04 + progress = 0.019963 +RE_560 = 2.0286579740E-04 + progress = 0.003136 +RE_561 = 2.0213863519E-04 + progress = 0.003584 +RE_562 = 1.9500131016E-04 + progress = 0.035309 +RE_563 = 1.8983343136E-04 + progress = 0.026502 +RE_564 = 1.8957937332E-04 + progress = 0.001338 +RE_565 = 1.8360331218E-04 + progress = 0.031523 +RE_566 = 1.7918190497E-04 + progress = 0.024081 +RE_567 = 1.7781235198E-04 + progress = 0.007643 +RE_568 = 1.7555425281E-04 + progress = 0.012699 +RE_569 = 1.7247595674E-04 + progress = 0.017535 +RE_570 = 1.5887350127E-04 + progress = 0.078866 +RE_571 = 1.4697361001E-04 + progress = 0.074902 +RE_572 = 1.3492952702E-04 + progress = 0.081947 +RE_573 = 1.2284713678E-04 + progress = 0.089546 +RE_574 = 1.2030610242E-04 + progress = 0.020685 +RE_575 = 1.1379682275E-04 + progress = 0.054106 +RE_576 = 1.1178374849E-04 + progress = 0.017690 +RE_577 = 1.1218426649E-04 - progress =-0.003583 +RE_578 = 1.1188399186E-04 -+ progress = 0.002677 +RE_579 = 1.1242242532E-04 - progress =-0.004812 +RE_580 = 1.1250094011E-04 - progress =-0.000698 +RE_581 = 1.1367012208E-04 - progress =-0.010393 +RE_582 = 1.1390788109E-04 - progress =-0.002092 +RE_583 = 1.1312290913E-04 -+ progress = 0.006891 +RE_584 = 1.1262654100E-04 -+ progress = 0.004388 +RE_585 = 1.1129308979E-04 + progress = 0.011840 +RE_586 = 1.0904093839E-04 + progress = 0.020236 +RE_587 = 1.0719230789E-04 + progress = 0.016954 +RE_588 = 1.0577654004E-04 + progress = 0.013208 +RE_589 = 1.0423716317E-04 + progress = 0.014553 +RE_590 = 1.0211786652E-04 + progress = 0.020331 +RE_591 = 1.0034513173E-04 + progress = 0.017360 +RE_592 = 9.8085068031E-05 + progress = 0.022523 +RE_593 = 9.5039066799E-05 + progress = 0.031055 +RE_594 = 9.4353343131E-05 + progress = 0.007215 +RE_595 = 9.4214372453E-05 + progress = 0.001473 +RE_596 = 9.4122443336E-05 + progress = 0.000976 +RE_597 = 9.4091990347E-05 + progress = 0.000324 +RE_598 = 9.4104706330E-05 - progress =-0.000135 +RE_599 = 9.3798186710E-05 + progress = 0.003257 +RE_600 = 9.3362506436E-05 + progress = 0.004645 +RE_601 = 9.3428026491E-05 - progress =-0.000702 +RE_602 = 9.2788508867E-05 + progress = 0.006845 +RE_603 = 9.1047326651E-05 + progress = 0.018765 +RE_604 = 9.0069259081E-05 + progress = 0.010742 +RE_605 = 8.9190896540E-05 + progress = 0.009752 +RE_606 = 8.8149318520E-05 + progress = 0.011678 +RE_607 = 8.7482782906E-05 + progress = 0.007561 +RE_608 = 8.7320248832E-05 + progress = 0.001858 +RE_609 = 8.6018871073E-05 + progress = 0.014904 +RE_610 = 8.6145953440E-05 - progress =-0.001477 +RE_611 = 8.5982884548E-05 + progress = 0.001893 +RE_612 = 8.5656458283E-05 + progress = 0.003796 +RE_613 = 8.5988017724E-05 - progress =-0.003871 +RE_614 = 8.6065746901E-05 - progress =-0.000904 +RE_615 = 8.5695375361E-05 -+ progress = 0.004303 +RE_616 = 8.3336028287E-05 + progress = 0.027532 +RE_617 = 8.1360876085E-05 + progress = 0.023701 +RE_618 = 7.7015567477E-05 + progress = 0.053408 +RE_619 = 7.4608667544E-05 + progress = 0.031252 +RE_620 = 7.4604617348E-05 + progress = 0.000054 +RE_621 = 7.4298443728E-05 + progress = 0.004104 +RE_622 = 7.4073975459E-05 + progress = 0.003021 +RE_623 = 7.3931088781E-05 + progress = 0.001929 +RE_624 = 7.4039952556E-05 - progress =-0.001473 +RE_625 = 7.4210996017E-05 - progress =-0.002310 +RE_626 = 7.4012211500E-05 -+ progress = 0.002679 +RE_627 = 7.4043252734E-05 - progress =-0.000419 +RE_628 = 7.4159501124E-05 - progress =-0.001570 +RE_629 = 7.4122660226E-05 -+ progress = 0.000497 +RE_630 = 7.4430527846E-05 - progress =-0.004153 +RE_631 = 7.4540226140E-05 - progress =-0.001474 +RE_632 = 7.4564445297E-05 - progress =-0.000325 +RE_633 = 7.4538996772E-05 -+ progress = 0.000341 +RE_634 = 7.4661988213E-05 - progress =-0.001650 +RE_635 = 7.4686501337E-05 - progress =-0.000328 +RE_636 = 7.4524697931E-05 -+ progress = 0.002166 +RE_637 = 7.4409731581E-05 -+ progress = 0.001543 +RE_638 = 7.4198629854E-05 -+ progress = 0.002837 +RE_639 = 7.3862711353E-05 + progress = 0.004527 +RE_640 = 7.3541928211E-05 + progress = 0.004343 +RE_641 = 7.3109855736E-05 + progress = 0.005875 +RE_642 = 7.2773055136E-05 + progress = 0.004607 +RE_643 = 7.2474224805E-05 + progress = 0.004106 +RE_644 = 7.2306653955E-05 + progress = 0.002312 +RE_645 = 7.2104201924E-05 + progress = 0.002800 +RE_646 = 7.2060677112E-05 + progress = 0.000604 +RE_647 = 7.2071573578E-05 - progress =-0.000151 +RE_648 = 7.2064404407E-05 -+ progress = 0.000099 +RE_649 = 7.2066182587E-05 - progress =-0.000025 +RE_650 = 7.2084272278E-05 - progress =-0.000251 +RE_651 = 7.1643718556E-05 + progress = 0.006112 +RE_652 = 7.0949925740E-05 + progress = 0.009684 +RE_653 = 6.9629600097E-05 + progress = 0.018609 +RE_654 = 6.6329163877E-05 + progress = 0.047400 +RE_655 = 6.3888178660E-05 + progress = 0.036801 +RE_656 = 6.1858460464E-05 + progress = 0.031770 +RE_657 = 5.9953105287E-05 + progress = 0.030802 +RE_658 = 5.9817163941E-05 + progress = 0.002267 +RE_659 = 5.9068655588E-05 + progress = 0.012513 +RE_660 = 5.8489395359E-05 + progress = 0.009807 +RE_661 = 5.7716876915E-05 + progress = 0.013208 +RE_662 = 5.7148342766E-05 + progress = 0.009850 +RE_663 = 5.5517462263E-05 + progress = 0.028538 +RE_664 = 5.0640411619E-05 + progress = 0.087847 +RE_665 = 4.9380286813E-05 + progress = 0.024884 +RE_666 = 4.6010204078E-05 + progress = 0.068248 +RE_667 = 4.4987721979E-05 + progress = 0.022223 +RE_668 = 4.2516287149E-05 + progress = 0.054936 +RE_669 = 3.9780438003E-05 + progress = 0.064348 +RE_670 = 3.9485857146E-05 + progress = 0.007405 +RE_671 = 3.8183869376E-05 + progress = 0.032974 +RE_672 = 3.6313121848E-05 + progress = 0.048993 +RE_673 = 3.5740013650E-05 + progress = 0.015782 +RE_674 = 3.4657774620E-05 + progress = 0.030281 +RE_675 = 3.4398736894E-05 + progress = 0.007474 +RE_676 = 3.2147589382E-05 + progress = 0.065443 +RE_677 = 3.1697717379E-05 + progress = 0.013994 +RE_678 = 2.7781722884E-05 + progress = 0.123542 +RE_679 = 2.7834175684E-05 - progress =-0.001888 +RE_680 = 2.7795542872E-05 -+ progress = 0.001388 +RE_681 = 2.7602907120E-05 + progress = 0.006930 +RE_682 = 2.7857076223E-05 - progress =-0.009208 +RE_683 = 2.7507405107E-05 + progress = 0.012552 +RE_684 = 2.6795356164E-05 + progress = 0.025886 +RE_685 = 2.6194763294E-05 + progress = 0.022414 +RE_686 = 2.5630555560E-05 + progress = 0.021539 +RE_687 = 2.5083496730E-05 + progress = 0.021344 +RE_688 = 2.4877608515E-05 + progress = 0.008208 +RE_689 = 2.4761400788E-05 + progress = 0.004671 +RE_690 = 2.4827624850E-05 - progress =-0.002674 +RE_691 = 2.4889771834E-05 - progress =-0.002503 +RE_692 = 2.4979716984E-05 - progress =-0.003614 +RE_693 = 2.4925710055E-05 -+ progress = 0.002162 +RE_694 = 2.4848342928E-05 -+ progress = 0.003104 +RE_695 = 2.4819357051E-05 -+ progress = 0.001167 +RE_696 = 2.4807955421E-05 -+ progress = 0.000459 +RE_697 = 2.4788975387E-05 -+ progress = 0.000765 +RE_698 = 2.4488726330E-05 + progress = 0.012112 +RE_699 = 2.4426998750E-05 + progress = 0.002521 +RE_700 = 2.4419148837E-05 + progress = 0.000321 +RE_701 = 2.4020541589E-05 + progress = 0.016324 +RE_702 = 2.3794469503E-05 + progress = 0.009412 +RE_703 = 2.3774654710E-05 + progress = 0.000833 +RE_704 = 2.3605662127E-05 + progress = 0.007108 +RE_705 = 2.3523499734E-05 + progress = 0.003481 +RE_706 = 2.3475800101E-05 + progress = 0.002028 +RE_707 = 2.3413540776E-05 + progress = 0.002652 +RE_708 = 2.3404583982E-05 + progress = 0.000383 +RE_709 = 2.3417389244E-05 - progress =-0.000547 +RE_710 = 2.3397521114E-05 + progress = 0.000848 +RE_711 = 2.3411368760E-05 - progress =-0.000592 +RE_712 = 2.3344556382E-05 + progress = 0.002854 +RE_713 = 2.2408390136E-05 + progress = 0.040102 +RE_714 = 2.2092550691E-05 + progress = 0.014095 +RE_715 = 2.2015436698E-05 + progress = 0.003490 +RE_716 = 2.1735843418E-05 + progress = 0.012700 +RE_717 = 2.1559372205E-05 + progress = 0.008119 +RE_718 = 2.1320804085E-05 + progress = 0.011066 +RE_719 = 2.1088715076E-05 + progress = 0.010886 +RE_720 = 2.0691101830E-05 + progress = 0.018854 +RE_721 = 2.0678106511E-05 + progress = 0.000628 +RE_722 = 2.0423933991E-05 + progress = 0.012292 +RE_723 = 2.0133836095E-05 + progress = 0.014204 +RE_724 = 2.0185912843E-05 - progress =-0.002587 +RE_725 = 2.0064414340E-05 + progress = 0.006019 +RE_726 = 2.0018794910E-05 + progress = 0.002274 +RE_727 = 1.9633869024E-05 + progress = 0.019228 +RE_728 = 1.9631943599E-05 + progress = 0.000098 +RE_729 = 1.9586262183E-05 + progress = 0.002327 +RE_730 = 1.9557309551E-05 + progress = 0.001478 +RE_731 = 1.9214413522E-05 + progress = 0.017533 +RE_732 = 1.9128716348E-05 + progress = 0.004460 +RE_733 = 1.9111830158E-05 + progress = 0.000883 +RE_734 = 1.9036456430E-05 + progress = 0.003944 +RE_735 = 1.9013440370E-05 + progress = 0.001209 +RE_736 = 1.8961204523E-05 + progress = 0.002747 +RE_737 = 1.8776296671E-05 + progress = 0.009752 +RE_738 = 1.8705351586E-05 + progress = 0.003778 +RE_739 = 1.8236567723E-05 + progress = 0.025061 +RE_740 = 1.8076972864E-05 + progress = 0.008751 +RE_741 = 1.7800630480E-05 + progress = 0.015287 +RE_742 = 1.7586840880E-05 + progress = 0.012010 +RE_743 = 1.7548285670E-05 + progress = 0.002192 +RE_744 = 1.7495102734E-05 + progress = 0.003031 +RE_745 = 1.7457806653E-05 + progress = 0.002132 +RE_746 = 1.7358867882E-05 + progress = 0.005667 +RE_747 = 1.7262535267E-05 + progress = 0.005549 +RE_748 = 1.7070150702E-05 + progress = 0.011145 +RE_749 = 1.6893990711E-05 + progress = 0.010320 +RE_750 = 1.6787142523E-05 + progress = 0.006325 +RE_751 = 1.6697287547E-05 + progress = 0.005353 +RE_752 = 1.6687389469E-05 + progress = 0.000593 +RE_753 = 1.6687696573E-05 - progress =-0.000018 +RE_754 = 1.6693263697E-05 - progress =-0.000334 +RE_755 = 1.6699770710E-05 - progress =-0.000390 +RE_756 = 1.6751816730E-05 - progress =-0.003117 +RE_757 = 1.6100520464E-05 + progress = 0.038879 +RE_758 = 1.5945495941E-05 + progress = 0.009629 +RE_759 = 1.5410768533E-05 + progress = 0.033535 +RE_760 = 1.5019323348E-05 + progress = 0.025401 +RE_761 = 1.4778894663E-05 + progress = 0.016008 +RE_762 = 1.4776597898E-05 + progress = 0.000155 +RE_763 = 1.4641495510E-05 + progress = 0.009143 +RE_764 = 1.4602945827E-05 + progress = 0.002633 +RE_765 = 1.4429779045E-05 + progress = 0.011858 +RE_766 = 1.4403485570E-05 + progress = 0.001822 +RE_767 = 1.1567221047E-05 + progress = 0.196915 +RE_768 = 1.0551010835E-05 + progress = 0.087853 +RE_769 = 1.0600817415E-05 - progress =-0.004721 +RE_770 = 1.0671785257E-05 - progress =-0.006695 +RE_771 = 1.0558559977E-05 -+ progress = 0.010610 +RE_772 = 1.0125825557E-05 + progress = 0.040984 +RE_773 = 1.0096343825E-05 + progress = 0.002912 +RE_774 = 1.0127489137E-05 - progress =-0.003085 +RE_775 = 1.0100187773E-05 -+ progress = 0.002696 +RE_776 = 1.0049476027E-05 + progress = 0.005021 +RE_777 = 1.0043636908E-05 + progress = 0.000581 +RE_778 = 1.0052112595E-05 - progress =-0.000844 +RE_779 = 1.0088186122E-05 - progress =-0.003589 +RE_780 = 1.0075594697E-05 -+ progress = 0.001248 +RE_781 = 9.8355133893E-06 + progress = 0.023828 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 781 +Total number of matrix-vector products: 781 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 2.5143 +--Everything below is processor times-- +Total time: 2.4107 + Initialization time: 0.1250 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.1173 + make particle: 0.0002 + Internal fields: 2.2849 + one solution: 2.2849 + matvec products: 2.1774 + incident beam: 0.0016 + init solver: 0.0034 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.25/CrossSec-Y new file mode 100644 index 00000000..6c6ea23a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.463950577e-24 +Qext = 8.204531788e-29 +Cabs = 9.915544904e-25 +Qabs = 5.557045751e-29 +Cenh = 1.4639505775E-24 +Crad = 4.7239608708E-25 + +EELS and Cathodoluminescence + +Peels = 3.2436042422E-03 +Pcl = 1.0466650826E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.25/log new file mode 100644 index 00000000..edcc0f89 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.25/log @@ -0,0 +1,721 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.25 -grid 16 -lambda 381.4898413034192 -m 0.05 1.86 ' +lambda: 381.4898413 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.05+1.86i +Dipoles/lambda: 40.6922 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.241247141 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:595.2178138+50.86991698i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.4273781342E-01 + progress = 0.157262 +RE_002 = 7.2512168950E-01 + progress = 0.139564 +RE_003 = 7.3872442736E-01 - progress =-0.018759 +RE_004 = 7.3089068233E-01 -+ progress = 0.010604 +RE_005 = 7.2579357174E-01 -+ progress = 0.006974 +RE_006 = 7.2243068114E-01 + progress = 0.004633 +RE_007 = 7.2577351688E-01 - progress =-0.004627 +RE_008 = 7.0444386276E-01 + progress = 0.029389 +RE_009 = 6.8462435058E-01 + progress = 0.028135 +RE_010 = 6.0463112503E-01 + progress = 0.116843 +RE_011 = 5.9542367919E-01 + progress = 0.015228 +RE_012 = 5.6251350916E-01 + progress = 0.055272 +RE_013 = 5.1215872912E-01 + progress = 0.089517 +RE_014 = 5.0562514406E-01 + progress = 0.012757 +RE_015 = 4.9831209623E-01 + progress = 0.014463 +RE_016 = 4.9299511327E-01 + progress = 0.010670 +RE_017 = 4.6430353385E-01 + progress = 0.058199 +RE_018 = 4.3403349389E-01 + progress = 0.065195 +RE_019 = 4.0862788526E-01 + progress = 0.058534 +RE_020 = 3.8699942679E-01 + progress = 0.052929 +RE_021 = 3.6876173570E-01 + progress = 0.047126 +RE_022 = 3.4160728905E-01 + progress = 0.073637 +RE_023 = 3.2820223631E-01 + progress = 0.039241 +RE_024 = 3.1584582400E-01 + progress = 0.037649 +RE_025 = 3.1666858992E-01 - progress =-0.002605 +RE_026 = 3.1786934949E-01 - progress =-0.003792 +RE_027 = 3.1375025714E-01 + progress = 0.012958 +RE_028 = 3.0727897580E-01 + progress = 0.020626 +RE_029 = 3.0146788246E-01 + progress = 0.018911 +RE_030 = 3.0062008285E-01 + progress = 0.002812 +RE_031 = 2.9566169098E-01 + progress = 0.016494 +RE_032 = 2.9660743269E-01 - progress =-0.003199 +RE_033 = 2.9696905013E-01 - progress =-0.001219 +RE_034 = 2.9861223186E-01 - progress =-0.005533 +RE_035 = 2.9681263902E-01 -+ progress = 0.006027 +RE_036 = 2.9443622266E-01 + progress = 0.008006 +RE_037 = 2.9326659758E-01 + progress = 0.003972 +RE_038 = 2.9146815814E-01 + progress = 0.006132 +RE_039 = 2.8978587870E-01 + progress = 0.005772 +RE_040 = 2.9034587180E-01 - progress =-0.001932 +RE_041 = 2.8715596003E-01 + progress = 0.010987 +RE_042 = 2.8048709872E-01 + progress = 0.023224 +RE_043 = 2.7817876554E-01 + progress = 0.008230 +RE_044 = 2.7552391498E-01 + progress = 0.009544 +RE_045 = 2.6355302738E-01 + progress = 0.043448 +RE_046 = 2.5427465677E-01 + progress = 0.035205 +RE_047 = 2.5096385770E-01 + progress = 0.013021 +RE_048 = 2.4977767125E-01 + progress = 0.004727 +RE_049 = 2.4930062445E-01 + progress = 0.001910 +RE_050 = 2.4830979896E-01 + progress = 0.003974 +RE_051 = 2.4000367011E-01 + progress = 0.033451 +RE_052 = 2.3073606652E-01 + progress = 0.038614 +RE_053 = 2.2358160367E-01 + progress = 0.031007 +RE_054 = 2.1455847207E-01 + progress = 0.040357 +RE_055 = 2.1178170491E-01 + progress = 0.012942 +RE_056 = 2.0880080734E-01 + progress = 0.014075 +RE_057 = 2.0728707091E-01 + progress = 0.007250 +RE_058 = 2.0459977268E-01 + progress = 0.012964 +RE_059 = 2.0238963452E-01 + progress = 0.010802 +RE_060 = 1.9953843413E-01 + progress = 0.014088 +RE_061 = 1.9520579692E-01 + progress = 0.021713 +RE_062 = 1.9365854952E-01 + progress = 0.007926 +RE_063 = 1.9238093502E-01 + progress = 0.006597 +RE_064 = 1.9118917910E-01 + progress = 0.006195 +RE_065 = 1.9095320028E-01 + progress = 0.001234 +RE_066 = 1.9218481258E-01 - progress =-0.006450 +RE_067 = 1.8071600168E-01 + progress = 0.059676 +RE_068 = 1.7882129666E-01 + progress = 0.010484 +RE_069 = 1.7324857717E-01 + progress = 0.031164 +RE_070 = 1.6537545534E-01 + progress = 0.045444 +RE_071 = 1.6140871851E-01 + progress = 0.023986 +RE_072 = 1.5622888769E-01 + progress = 0.032091 +RE_073 = 1.5007250458E-01 + progress = 0.039406 +RE_074 = 1.4740138319E-01 + progress = 0.017799 +RE_075 = 1.3994308842E-01 + progress = 0.050599 +RE_076 = 1.3816410533E-01 + progress = 0.012712 +RE_077 = 1.3487148919E-01 + progress = 0.023831 +RE_078 = 1.3316336818E-01 + progress = 0.012665 +RE_079 = 1.3025707603E-01 + progress = 0.021825 +RE_080 = 1.2783069673E-01 + progress = 0.018628 +RE_081 = 1.2643427183E-01 + progress = 0.010924 +RE_082 = 1.2577461927E-01 + progress = 0.005217 +RE_083 = 1.2631124991E-01 - progress =-0.004267 +RE_084 = 1.2739873359E-01 - progress =-0.008610 +RE_085 = 1.2774490230E-01 - progress =-0.002717 +RE_086 = 1.2702483024E-01 -+ progress = 0.005637 +RE_087 = 1.2734061089E-01 - progress =-0.002486 +RE_088 = 1.2728437310E-01 -+ progress = 0.000442 +RE_089 = 1.2740571234E-01 - progress =-0.000953 +RE_090 = 1.2249616357E-01 + progress = 0.038535 +RE_091 = 1.1264659241E-01 + progress = 0.080407 +RE_092 = 1.0880954404E-01 + progress = 0.034063 +RE_093 = 1.0248477786E-01 + progress = 0.058127 +RE_094 = 9.6513448279E-02 + progress = 0.058266 +RE_095 = 9.4301079289E-02 + progress = 0.022923 +RE_096 = 9.4243200228E-02 + progress = 0.000614 +RE_097 = 8.8900044408E-02 + progress = 0.056695 +RE_098 = 8.6889447370E-02 + progress = 0.022616 +RE_099 = 8.5296726687E-02 + progress = 0.018330 +RE_100 = 8.4490909974E-02 + progress = 0.009447 +RE_101 = 8.4377443524E-02 + progress = 0.001343 +RE_102 = 8.2708458378E-02 + progress = 0.019780 +RE_103 = 8.2649912130E-02 + progress = 0.000708 +RE_104 = 8.2053351727E-02 + progress = 0.007218 +RE_105 = 8.1140333445E-02 + progress = 0.011127 +RE_106 = 7.9742710841E-02 + progress = 0.017225 +RE_107 = 7.8810917841E-02 + progress = 0.011685 +RE_108 = 7.6709520674E-02 + progress = 0.026664 +RE_109 = 7.5694827015E-02 + progress = 0.013228 +RE_110 = 7.5430347880E-02 + progress = 0.003494 +RE_111 = 7.5335635080E-02 + progress = 0.001256 +RE_112 = 7.4791939800E-02 + progress = 0.007217 +RE_113 = 7.5062305199E-02 - progress =-0.003615 +RE_114 = 7.5242677228E-02 - progress =-0.002403 +RE_115 = 7.4394539286E-02 + progress = 0.011272 +RE_116 = 7.4364017395E-02 + progress = 0.000410 +RE_117 = 7.3911628177E-02 + progress = 0.006083 +RE_118 = 7.3745767557E-02 + progress = 0.002244 +RE_119 = 7.3085122900E-02 + progress = 0.008958 +RE_120 = 7.0753030489E-02 + progress = 0.031909 +RE_121 = 7.0285297405E-02 + progress = 0.006611 +RE_122 = 6.9437882932E-02 + progress = 0.012057 +RE_123 = 6.9116742620E-02 + progress = 0.004625 +RE_124 = 6.8503110540E-02 + progress = 0.008878 +RE_125 = 6.8398624499E-02 + progress = 0.001525 +RE_126 = 6.6773357912E-02 + progress = 0.023762 +RE_127 = 6.4117204941E-02 + progress = 0.039779 +RE_128 = 6.3981704177E-02 + progress = 0.002113 +RE_129 = 6.3017473291E-02 + progress = 0.015070 +RE_130 = 6.0206171135E-02 + progress = 0.044611 +RE_131 = 5.6407413792E-02 + progress = 0.063096 +RE_132 = 5.4375133512E-02 + progress = 0.036029 +RE_133 = 5.3951973906E-02 + progress = 0.007782 +RE_134 = 5.3175818111E-02 + progress = 0.014386 +RE_135 = 5.2716399332E-02 + progress = 0.008640 +RE_136 = 5.2396107202E-02 + progress = 0.006076 +RE_137 = 5.2148115565E-02 + progress = 0.004733 +RE_138 = 5.2036475402E-02 + progress = 0.002141 +RE_139 = 5.2166919786E-02 - progress =-0.002507 +RE_140 = 5.2365881539E-02 - progress =-0.003814 +RE_141 = 5.2430181785E-02 - progress =-0.001228 +RE_142 = 5.2517809115E-02 - progress =-0.001671 +RE_143 = 5.2246575338E-02 -+ progress = 0.005165 +RE_144 = 5.2144961595E-02 -+ progress = 0.001945 +RE_145 = 5.1599087435E-02 + progress = 0.010468 +RE_146 = 5.1311504172E-02 + progress = 0.005573 +RE_147 = 5.1021224212E-02 + progress = 0.005657 +RE_148 = 5.0865974227E-02 + progress = 0.003043 +RE_149 = 5.0718939417E-02 + progress = 0.002891 +RE_150 = 5.0732696859E-02 - progress =-0.000271 +RE_151 = 5.0416400501E-02 + progress = 0.006235 +RE_152 = 5.0267056338E-02 + progress = 0.002962 +RE_153 = 4.9789915627E-02 + progress = 0.009492 +RE_154 = 4.9958215669E-02 - progress =-0.003380 +RE_155 = 4.9928696365E-02 -+ progress = 0.000591 +RE_156 = 4.9482921179E-02 + progress = 0.008928 +RE_157 = 4.9719892181E-02 - progress =-0.004789 +RE_158 = 4.9702173921E-02 -+ progress = 0.000356 +RE_159 = 4.9758529058E-02 - progress =-0.001134 +RE_160 = 4.9654981730E-02 -+ progress = 0.002081 +RE_161 = 4.9606836642E-02 -+ progress = 0.000970 +RE_162 = 4.9410897778E-02 + progress = 0.003950 +RE_163 = 4.9362872490E-02 + progress = 0.000972 +RE_164 = 4.9448157706E-02 - progress =-0.001728 +RE_165 = 4.9626432275E-02 - progress =-0.003605 +RE_166 = 4.9728536769E-02 - progress =-0.002057 +RE_167 = 4.9769201302E-02 - progress =-0.000818 +RE_168 = 4.9956514097E-02 - progress =-0.003764 +RE_169 = 5.0088150325E-02 - progress =-0.002635 +RE_170 = 5.0325035426E-02 - progress =-0.004729 +RE_171 = 5.0250822774E-02 -+ progress = 0.001475 +RE_172 = 5.0119439619E-02 -+ progress = 0.002615 +RE_173 = 5.0130697661E-02 - progress =-0.000225 +RE_174 = 4.9518433947E-02 -+ progress = 0.012213 +RE_175 = 4.8883840078E-02 + progress = 0.012815 +RE_176 = 4.8430101986E-02 + progress = 0.009282 +RE_177 = 4.7354517582E-02 + progress = 0.022209 +RE_178 = 4.6478477252E-02 + progress = 0.018500 +RE_179 = 4.6432366802E-02 + progress = 0.000992 +RE_180 = 4.6212629375E-02 + progress = 0.004732 +RE_181 = 4.6105326194E-02 + progress = 0.002322 +RE_182 = 4.6126519474E-02 - progress =-0.000460 +RE_183 = 4.6128592834E-02 - progress =-0.000045 +RE_184 = 4.6172165820E-02 - progress =-0.000945 +RE_185 = 4.5927308539E-02 + progress = 0.005303 +RE_186 = 4.5221673682E-02 + progress = 0.015364 +RE_187 = 4.4722738278E-02 + progress = 0.011033 +RE_188 = 4.4187645749E-02 + progress = 0.011965 +RE_189 = 4.2343586078E-02 + progress = 0.041732 +RE_190 = 3.9994431360E-02 + progress = 0.055478 +RE_191 = 3.9429645928E-02 + progress = 0.014122 +RE_192 = 3.7233671767E-02 + progress = 0.055693 +RE_193 = 3.6908527061E-02 + progress = 0.008733 +RE_194 = 3.6120002453E-02 + progress = 0.021364 +RE_195 = 3.5490754913E-02 + progress = 0.017421 +RE_196 = 3.5401023297E-02 + progress = 0.002528 +RE_197 = 3.5326971822E-02 + progress = 0.002092 +RE_198 = 3.5053618501E-02 + progress = 0.007738 +RE_199 = 3.4808235694E-02 + progress = 0.007000 +RE_200 = 3.4837412777E-02 - progress =-0.000838 +RE_201 = 3.4814957175E-02 -+ progress = 0.000645 +RE_202 = 3.4810103905E-02 -+ progress = 0.000139 +RE_203 = 3.4721984229E-02 + progress = 0.002531 +RE_204 = 3.4720775226E-02 + progress = 0.000035 +RE_205 = 3.4663414275E-02 + progress = 0.001652 +RE_206 = 3.4417500919E-02 + progress = 0.007094 +RE_207 = 3.4393222978E-02 + progress = 0.000705 +RE_208 = 3.4398935242E-02 - progress =-0.000166 +RE_209 = 3.3972771737E-02 + progress = 0.012389 +RE_210 = 3.3485820829E-02 + progress = 0.014334 +RE_211 = 3.3295002149E-02 + progress = 0.005698 +RE_212 = 3.3016534128E-02 + progress = 0.008364 +RE_213 = 3.2613465434E-02 + progress = 0.012208 +RE_214 = 3.2439856812E-02 + progress = 0.005323 +RE_215 = 3.2417015026E-02 + progress = 0.000704 +RE_216 = 3.1399040722E-02 + progress = 0.031402 +RE_217 = 3.0228473316E-02 + progress = 0.037280 +RE_218 = 2.9432483659E-02 + progress = 0.026332 +RE_219 = 2.8815973605E-02 + progress = 0.020947 +RE_220 = 2.8290019259E-02 + progress = 0.018252 +RE_221 = 2.7688293552E-02 + progress = 0.021270 +RE_222 = 2.7044872085E-02 + progress = 0.023238 +RE_223 = 2.6821494984E-02 + progress = 0.008259 +RE_224 = 2.6308859460E-02 + progress = 0.019113 +RE_225 = 2.5986928872E-02 + progress = 0.012237 +RE_226 = 2.5974835180E-02 + progress = 0.000465 +RE_227 = 2.5629505152E-02 + progress = 0.013295 +RE_228 = 2.5309124247E-02 + progress = 0.012500 +RE_229 = 2.5158091293E-02 + progress = 0.005968 +RE_230 = 2.5169346936E-02 - progress =-0.000447 +RE_231 = 2.4938269020E-02 + progress = 0.009181 +RE_232 = 2.4841062138E-02 + progress = 0.003898 +RE_233 = 2.4817455864E-02 + progress = 0.000950 +RE_234 = 2.4801760543E-02 + progress = 0.000632 +RE_235 = 2.4832897968E-02 - progress =-0.001255 +RE_236 = 2.4835867520E-02 - progress =-0.000120 +RE_237 = 2.4803382596E-02 -+ progress = 0.001308 +RE_238 = 2.4789797534E-02 + progress = 0.000548 +RE_239 = 2.4582979866E-02 + progress = 0.008343 +RE_240 = 2.4474319326E-02 + progress = 0.004420 +RE_241 = 2.4145593384E-02 + progress = 0.013431 +RE_242 = 2.3970951416E-02 + progress = 0.007233 +RE_243 = 2.3851474875E-02 + progress = 0.004984 +RE_244 = 2.3742558701E-02 + progress = 0.004566 +RE_245 = 2.3708248725E-02 + progress = 0.001445 +RE_246 = 2.3684325292E-02 + progress = 0.001009 +RE_247 = 2.3659414958E-02 + progress = 0.001052 +RE_248 = 2.3451054343E-02 + progress = 0.008807 +RE_249 = 2.3387041167E-02 + progress = 0.002730 +RE_250 = 2.3378957700E-02 + progress = 0.000346 +RE_251 = 2.3279312369E-02 + progress = 0.004262 +RE_252 = 2.3274454664E-02 + progress = 0.000209 +RE_253 = 2.3324320007E-02 - progress =-0.002142 +RE_254 = 2.3369063213E-02 - progress =-0.001918 +RE_255 = 2.3382319543E-02 - progress =-0.000567 +RE_256 = 2.3409197464E-02 - progress =-0.001149 +RE_257 = 2.3435718913E-02 - progress =-0.001133 +RE_258 = 2.3317114465E-02 -+ progress = 0.005061 +RE_259 = 2.3207259653E-02 + progress = 0.004711 +RE_260 = 2.2633956408E-02 + progress = 0.024704 +RE_261 = 2.2162622539E-02 + progress = 0.020824 +RE_262 = 2.1879477035E-02 + progress = 0.012776 +RE_263 = 2.1410687345E-02 + progress = 0.021426 +RE_264 = 2.1089317079E-02 + progress = 0.015010 +RE_265 = 2.1060310401E-02 + progress = 0.001375 +RE_266 = 2.0523625659E-02 + progress = 0.025483 +RE_267 = 1.9961753275E-02 + progress = 0.027377 +RE_268 = 1.9115241223E-02 + progress = 0.042407 +RE_269 = 1.8289235140E-02 + progress = 0.043212 +RE_270 = 1.7779174971E-02 + progress = 0.027889 +RE_271 = 1.6534968144E-02 + progress = 0.069981 +RE_272 = 1.5965992454E-02 + progress = 0.034410 +RE_273 = 1.4992198127E-02 + progress = 0.060992 +RE_274 = 1.3567962125E-02 + progress = 0.094998 +RE_275 = 1.2717336476E-02 + progress = 0.062694 +RE_276 = 1.2050831827E-02 + progress = 0.052409 +RE_277 = 1.1923058765E-02 + progress = 0.010603 +RE_278 = 1.1899644462E-02 + progress = 0.001964 +RE_279 = 1.1925479527E-02 - progress =-0.002171 +RE_280 = 1.1569255245E-02 + progress = 0.029871 +RE_281 = 1.1301426354E-02 + progress = 0.023150 +RE_282 = 1.1134978765E-02 + progress = 0.014728 +RE_283 = 1.1006707770E-02 + progress = 0.011520 +RE_284 = 1.0912530144E-02 + progress = 0.008556 +RE_285 = 1.0842429466E-02 + progress = 0.006424 +RE_286 = 1.0438632989E-02 + progress = 0.037242 +RE_287 = 9.4099747197E-03 + progress = 0.098543 +RE_288 = 8.8335938766E-03 + progress = 0.061252 +RE_289 = 8.7738040664E-03 + progress = 0.006768 +RE_290 = 8.7293007362E-03 + progress = 0.005072 +RE_291 = 8.7049095408E-03 + progress = 0.002794 +RE_292 = 8.5548343508E-03 + progress = 0.017240 +RE_293 = 8.4776722042E-03 + progress = 0.009020 +RE_294 = 8.4118309563E-03 + progress = 0.007766 +RE_295 = 8.3841003848E-03 + progress = 0.003297 +RE_296 = 8.3472803421E-03 + progress = 0.004392 +RE_297 = 8.1749069876E-03 + progress = 0.020650 +RE_298 = 7.9375126450E-03 + progress = 0.029039 +RE_299 = 7.8874239596E-03 + progress = 0.006310 +RE_300 = 7.0044192583E-03 + progress = 0.111951 +RE_301 = 6.8557001381E-03 + progress = 0.021232 +RE_302 = 6.7352314434E-03 + progress = 0.017572 +RE_303 = 6.4893686081E-03 + progress = 0.036504 +RE_304 = 6.2479693109E-03 + progress = 0.037199 +RE_305 = 6.0818877169E-03 + progress = 0.026582 +RE_306 = 5.9043455808E-03 + progress = 0.029192 +RE_307 = 5.8239990370E-03 + progress = 0.013608 +RE_308 = 5.7443451742E-03 + progress = 0.013677 +RE_309 = 5.6214461665E-03 + progress = 0.021395 +RE_310 = 5.5115035671E-03 + progress = 0.019558 +RE_311 = 5.4797923826E-03 + progress = 0.005754 +RE_312 = 5.5108078841E-03 - progress =-0.005660 +RE_313 = 5.1113320518E-03 + progress = 0.072490 +RE_314 = 4.9225243717E-03 + progress = 0.036939 +RE_315 = 4.9547267077E-03 - progress =-0.006542 +RE_316 = 4.8438543782E-03 + progress = 0.022377 +RE_317 = 4.6902213500E-03 + progress = 0.031717 +RE_318 = 4.3741188502E-03 + progress = 0.067396 +RE_319 = 3.9559294635E-03 + progress = 0.095605 +RE_320 = 3.6423276031E-03 + progress = 0.079274 +RE_321 = 3.2156395164E-03 + progress = 0.117147 +RE_322 = 3.2245037240E-03 - progress =-0.002757 +RE_323 = 3.2212188605E-03 -+ progress = 0.001019 +RE_324 = 3.1097715168E-03 + progress = 0.034598 +RE_325 = 2.8800331991E-03 + progress = 0.073876 +RE_326 = 2.8622196522E-03 + progress = 0.006185 +RE_327 = 2.8238078110E-03 + progress = 0.013420 +RE_328 = 2.7548968387E-03 + progress = 0.024404 +RE_329 = 2.7695042684E-03 - progress =-0.005302 +RE_330 = 2.7727657609E-03 - progress =-0.001178 +RE_331 = 2.7760796711E-03 - progress =-0.001195 +RE_332 = 2.7763244946E-03 - progress =-0.000088 +RE_333 = 2.8057921918E-03 - progress =-0.010614 +RE_334 = 2.8039636665E-03 -+ progress = 0.000652 +RE_335 = 2.8048062140E-03 - progress =-0.000300 +RE_336 = 2.8169988654E-03 - progress =-0.004347 +RE_337 = 2.7326509467E-03 + progress = 0.029942 +RE_338 = 2.7250776463E-03 + progress = 0.002771 +RE_339 = 2.6980695477E-03 + progress = 0.009911 +RE_340 = 2.6586297371E-03 + progress = 0.014618 +RE_341 = 2.6010292067E-03 + progress = 0.021665 +RE_342 = 2.5209554941E-03 + progress = 0.030785 +RE_343 = 2.4765540863E-03 + progress = 0.017613 +RE_344 = 2.4466444769E-03 + progress = 0.012077 +RE_345 = 2.4542768469E-03 - progress =-0.003120 +RE_346 = 2.4235249765E-03 + progress = 0.012530 +RE_347 = 2.2435563283E-03 + progress = 0.074259 +RE_348 = 2.1581232350E-03 + progress = 0.038079 +RE_349 = 2.1140023827E-03 + progress = 0.020444 +RE_350 = 2.0572585289E-03 + progress = 0.026842 +RE_351 = 2.0155416206E-03 + progress = 0.020278 +RE_352 = 2.0152984445E-03 + progress = 0.000121 +RE_353 = 1.9538438694E-03 + progress = 0.030494 +RE_354 = 1.8369576661E-03 + progress = 0.059824 +RE_355 = 1.7949282853E-03 + progress = 0.022880 +RE_356 = 1.7214274919E-03 + progress = 0.040949 +RE_357 = 1.7282096104E-03 - progress =-0.003940 +RE_358 = 1.7161962118E-03 + progress = 0.006951 +RE_359 = 1.7009493542E-03 + progress = 0.008884 +RE_360 = 1.6095498944E-03 + progress = 0.053734 +RE_361 = 1.5336543515E-03 + progress = 0.047153 +RE_362 = 1.4742761926E-03 + progress = 0.038717 +RE_363 = 1.4318833833E-03 + progress = 0.028755 +RE_364 = 1.4284867564E-03 + progress = 0.002372 +RE_365 = 1.4362991927E-03 - progress =-0.005469 +RE_366 = 1.4529458109E-03 - progress =-0.011590 +RE_367 = 1.4555603664E-03 - progress =-0.001799 +RE_368 = 1.4630453102E-03 - progress =-0.005142 +RE_369 = 1.4660743497E-03 - progress =-0.002070 +RE_370 = 1.4774660778E-03 - progress =-0.007770 +RE_371 = 1.4922214848E-03 - progress =-0.009987 +RE_372 = 1.5104335422E-03 - progress =-0.012205 +RE_373 = 1.5289108998E-03 - progress =-0.012233 +RE_374 = 1.5289956725E-03 - progress =-0.000055 +RE_375 = 1.5140701217E-03 -+ progress = 0.009762 +RE_376 = 1.4993308192E-03 -+ progress = 0.009735 +RE_377 = 1.4454914535E-03 -+ progress = 0.035909 +RE_378 = 1.4330405825E-03 -+ progress = 0.008614 +RE_379 = 1.4148395271E-03 + progress = 0.012701 +RE_380 = 1.3384939128E-03 + progress = 0.053961 +RE_381 = 1.3224541648E-03 + progress = 0.011983 +RE_382 = 1.2628188409E-03 + progress = 0.045094 +RE_383 = 1.1873880600E-03 + progress = 0.059732 +RE_384 = 1.1670888054E-03 + progress = 0.017096 +RE_385 = 1.1108702071E-03 + progress = 0.048170 +RE_386 = 1.0924872295E-03 + progress = 0.016548 +RE_387 = 1.0857220918E-03 + progress = 0.006192 +RE_388 = 1.0655332960E-03 + progress = 0.018595 +RE_389 = 1.0598590184E-03 + progress = 0.005325 +RE_390 = 1.0562842165E-03 + progress = 0.003373 +RE_391 = 1.0459400481E-03 + progress = 0.009793 +RE_392 = 1.0421000674E-03 + progress = 0.003671 +RE_393 = 1.0418995608E-03 + progress = 0.000192 +RE_394 = 1.0403615849E-03 + progress = 0.001476 +RE_395 = 1.0406251972E-03 - progress =-0.000253 +RE_396 = 1.0405586658E-03 -+ progress = 0.000064 +RE_397 = 1.0366893026E-03 + progress = 0.003719 +RE_398 = 1.0303500898E-03 + progress = 0.006115 +RE_399 = 1.0243885239E-03 + progress = 0.005786 +RE_400 = 1.0124665003E-03 + progress = 0.011638 +RE_401 = 1.0114451462E-03 + progress = 0.001009 +RE_402 = 1.0071454500E-03 + progress = 0.004251 +RE_403 = 9.9744425850E-04 + progress = 0.009632 +RE_404 = 9.8418053297E-04 + progress = 0.013298 +RE_405 = 9.8217570187E-04 + progress = 0.002037 +RE_406 = 9.7755064193E-04 + progress = 0.004709 +RE_407 = 9.7018263408E-04 + progress = 0.007537 +RE_408 = 9.5307841958E-04 + progress = 0.017630 +RE_409 = 9.3176477614E-04 + progress = 0.022363 +RE_410 = 9.1602232213E-04 + progress = 0.016895 +RE_411 = 9.0012035867E-04 + progress = 0.017360 +RE_412 = 8.9624162501E-04 + progress = 0.004309 +RE_413 = 8.9347768733E-04 + progress = 0.003084 +RE_414 = 8.8966040856E-04 + progress = 0.004272 +RE_415 = 8.8528343997E-04 + progress = 0.004920 +RE_416 = 8.8014570448E-04 + progress = 0.005803 +RE_417 = 8.6820970759E-04 + progress = 0.013561 +RE_418 = 8.6703172316E-04 + progress = 0.001357 +RE_419 = 8.6810639906E-04 - progress =-0.001239 +RE_420 = 8.6349824753E-04 + progress = 0.005308 +RE_421 = 8.5686021153E-04 + progress = 0.007687 +RE_422 = 8.5392576132E-04 + progress = 0.003425 +RE_423 = 8.4974064132E-04 + progress = 0.004901 +RE_424 = 8.4714320825E-04 + progress = 0.003057 +RE_425 = 8.3214609354E-04 + progress = 0.017703 +RE_426 = 8.1089871221E-04 + progress = 0.025533 +RE_427 = 7.4278135401E-04 + progress = 0.084002 +RE_428 = 7.3892050836E-04 + progress = 0.005198 +RE_429 = 7.1315436625E-04 + progress = 0.034870 +RE_430 = 6.9700517867E-04 + progress = 0.022645 +RE_431 = 6.8590483258E-04 + progress = 0.015926 +RE_432 = 6.7183575845E-04 + progress = 0.020512 +RE_433 = 6.7113754416E-04 + progress = 0.001039 +RE_434 = 6.6372078539E-04 + progress = 0.011051 +RE_435 = 6.6378657691E-04 - progress =-0.000099 +RE_436 = 6.6373241355E-04 -+ progress = 0.000082 +RE_437 = 6.6174221429E-04 + progress = 0.002998 +RE_438 = 6.4963448226E-04 + progress = 0.018297 +RE_439 = 6.2579007685E-04 + progress = 0.036704 +RE_440 = 5.8529774578E-04 + progress = 0.064706 +RE_441 = 5.5456162387E-04 + progress = 0.052514 +RE_442 = 5.3247055384E-04 + progress = 0.039835 +RE_443 = 5.0669946186E-04 + progress = 0.048399 +RE_444 = 4.8826107044E-04 + progress = 0.036389 +RE_445 = 4.8354634545E-04 + progress = 0.009656 +RE_446 = 4.8066203519E-04 + progress = 0.005965 +RE_447 = 4.8296593898E-04 - progress =-0.004793 +RE_448 = 4.3901859631E-04 + progress = 0.090995 +RE_449 = 4.3737564191E-04 + progress = 0.003742 +RE_450 = 3.9531191379E-04 + progress = 0.096173 +RE_451 = 3.8325037121E-04 + progress = 0.030511 +RE_452 = 3.7087747453E-04 + progress = 0.032284 +RE_453 = 3.2806676683E-04 + progress = 0.115431 +RE_454 = 3.0831962416E-04 + progress = 0.060192 +RE_455 = 2.8017300157E-04 + progress = 0.091290 +RE_456 = 2.5577622738E-04 + progress = 0.087078 +RE_457 = 2.4282756213E-04 + progress = 0.050625 +RE_458 = 2.4109477621E-04 + progress = 0.007136 +RE_459 = 2.4194045687E-04 - progress =-0.003508 +RE_460 = 2.3511126338E-04 + progress = 0.028227 +RE_461 = 2.3048870124E-04 + progress = 0.019661 +RE_462 = 2.3097108329E-04 - progress =-0.002093 +RE_463 = 2.2928376408E-04 + progress = 0.007305 +RE_464 = 2.2680385614E-04 + progress = 0.010816 +RE_465 = 2.2331398164E-04 + progress = 0.015387 +RE_466 = 2.2669467891E-04 - progress =-0.015139 +RE_467 = 2.2825099547E-04 - progress =-0.006865 +RE_468 = 2.3176696486E-04 - progress =-0.015404 +RE_469 = 2.3159112923E-04 -+ progress = 0.000759 +RE_470 = 2.3250050061E-04 - progress =-0.003927 +RE_471 = 2.3282087331E-04 - progress =-0.001378 +RE_472 = 2.3116553434E-04 -+ progress = 0.007110 +RE_473 = 2.3089123110E-04 -+ progress = 0.001187 +RE_474 = 2.2896609289E-04 -+ progress = 0.008338 +RE_475 = 2.1868785931E-04 + progress = 0.044890 +RE_476 = 2.1693555800E-04 + progress = 0.008013 +RE_477 = 2.1714834005E-04 - progress =-0.000981 +RE_478 = 2.1353115910E-04 + progress = 0.016658 +RE_479 = 2.0473980390E-04 + progress = 0.041171 +RE_480 = 2.0404946285E-04 + progress = 0.003372 +RE_481 = 2.0273590384E-04 + progress = 0.006437 +RE_482 = 2.0023810442E-04 + progress = 0.012320 +RE_483 = 2.0012422715E-04 + progress = 0.000569 +RE_484 = 1.9270979312E-04 + progress = 0.037049 +RE_485 = 1.9109346121E-04 + progress = 0.008387 +RE_486 = 1.9007275247E-04 + progress = 0.005341 +RE_487 = 1.8351050219E-04 + progress = 0.034525 +RE_488 = 1.7972938219E-04 + progress = 0.020604 +RE_489 = 1.7781989495E-04 + progress = 0.010624 +RE_490 = 1.7558197224E-04 + progress = 0.012585 +RE_491 = 1.7270048820E-04 + progress = 0.016411 +RE_492 = 1.7007685543E-04 + progress = 0.015192 +RE_493 = 1.6590669066E-04 + progress = 0.024519 +RE_494 = 1.6384633417E-04 + progress = 0.012419 +RE_495 = 1.5851010036E-04 + progress = 0.032569 +RE_496 = 1.5301603399E-04 + progress = 0.034661 +RE_497 = 1.5130780975E-04 + progress = 0.011164 +RE_498 = 1.4768127726E-04 + progress = 0.023968 +RE_499 = 1.4573744360E-04 + progress = 0.013162 +RE_500 = 1.4452734929E-04 + progress = 0.008303 +RE_501 = 1.4423817581E-04 + progress = 0.002001 +RE_502 = 1.3881028647E-04 + progress = 0.037631 +RE_503 = 1.3708891111E-04 + progress = 0.012401 +RE_504 = 1.3453383703E-04 + progress = 0.018638 +RE_505 = 1.3260580610E-04 + progress = 0.014331 +RE_506 = 1.2800693419E-04 + progress = 0.034681 +RE_507 = 1.2478674476E-04 + progress = 0.025156 +RE_508 = 1.2087690051E-04 + progress = 0.031332 +RE_509 = 1.2148868036E-04 - progress =-0.005061 +RE_510 = 1.1400877158E-04 + progress = 0.061569 +RE_511 = 1.1200942977E-04 + progress = 0.017537 +RE_512 = 1.0486419801E-04 + progress = 0.063791 +RE_513 = 1.0293974391E-04 + progress = 0.018352 +RE_514 = 9.9633102204E-05 + progress = 0.032122 +RE_515 = 9.5359541490E-05 + progress = 0.042893 +RE_516 = 9.1470782038E-05 + progress = 0.040780 +RE_517 = 8.2249484295E-05 + progress = 0.100811 +RE_518 = 7.2537403322E-05 + progress = 0.118081 +RE_519 = 7.3250804615E-05 - progress =-0.009835 +RE_520 = 7.3424404068E-05 - progress =-0.002370 +RE_521 = 7.4336084140E-05 - progress =-0.012417 +RE_522 = 7.4499486037E-05 - progress =-0.002198 +RE_523 = 7.4628627655E-05 - progress =-0.001733 +RE_524 = 7.4737035901E-05 - progress =-0.001453 +RE_525 = 7.4281552845E-05 -+ progress = 0.006094 +RE_526 = 7.4443233166E-05 - progress =-0.002177 +RE_527 = 7.4246596165E-05 -+ progress = 0.002641 +RE_528 = 7.4244333426E-05 -+ progress = 0.000030 +RE_529 = 7.4622820103E-05 - progress =-0.005098 +RE_530 = 7.5226529631E-05 - progress =-0.008090 +RE_531 = 7.5706026271E-05 - progress =-0.006374 +RE_532 = 7.5868065663E-05 - progress =-0.002140 +RE_533 = 7.6216766457E-05 - progress =-0.004596 +RE_534 = 7.4492059966E-05 -+ progress = 0.022629 +RE_535 = 7.3679141325E-05 -+ progress = 0.010913 +RE_536 = 7.1951643953E-05 + progress = 0.023446 +RE_537 = 7.1554530499E-05 + progress = 0.005519 +RE_538 = 7.1206940975E-05 + progress = 0.004858 +RE_539 = 7.1395939645E-05 - progress =-0.002654 +RE_540 = 7.1593736002E-05 - progress =-0.002770 +RE_541 = 7.1169652119E-05 + progress = 0.005923 +RE_542 = 7.0781581968E-05 + progress = 0.005453 +RE_543 = 6.9711901062E-05 + progress = 0.015112 +RE_544 = 6.8017284577E-05 + progress = 0.024309 +RE_545 = 6.7502683436E-05 + progress = 0.007566 +RE_546 = 6.7058171057E-05 + progress = 0.006585 +RE_547 = 6.6911894523E-05 + progress = 0.002181 +RE_548 = 6.6750738335E-05 + progress = 0.002408 +RE_549 = 6.6207222543E-05 + progress = 0.008142 +RE_550 = 6.5372777453E-05 + progress = 0.012604 +RE_551 = 5.7169627408E-05 + progress = 0.125483 +RE_552 = 5.7035807320E-05 + progress = 0.002341 +RE_553 = 5.6471850321E-05 + progress = 0.009888 +RE_554 = 5.3200141884E-05 + progress = 0.057935 +RE_555 = 4.8261333331E-05 + progress = 0.092834 +RE_556 = 4.5689961513E-05 + progress = 0.053280 +RE_557 = 4.4632001200E-05 + progress = 0.023155 +RE_558 = 4.3880645708E-05 + progress = 0.016834 +RE_559 = 4.3699415343E-05 + progress = 0.004130 +RE_560 = 4.2687176784E-05 + progress = 0.023164 +RE_561 = 4.2697574335E-05 - progress =-0.000244 +RE_562 = 4.2254382861E-05 + progress = 0.010380 +RE_563 = 4.2247630757E-05 + progress = 0.000160 +RE_564 = 4.2380246930E-05 - progress =-0.003139 +RE_565 = 4.2527609284E-05 - progress =-0.003477 +RE_566 = 4.2626995313E-05 - progress =-0.002337 +RE_567 = 4.2596138995E-05 -+ progress = 0.000724 +RE_568 = 4.2492588710E-05 -+ progress = 0.002431 +RE_569 = 4.1704253890E-05 + progress = 0.018552 +RE_570 = 4.1131227984E-05 + progress = 0.013740 +RE_571 = 4.0664346385E-05 + progress = 0.011351 +RE_572 = 4.0398008328E-05 + progress = 0.006550 +RE_573 = 3.9965291111E-05 + progress = 0.010711 +RE_574 = 3.9570252396E-05 + progress = 0.009885 +RE_575 = 3.8717281095E-05 + progress = 0.021556 +RE_576 = 3.8246282914E-05 + progress = 0.012165 +RE_577 = 3.7881978176E-05 + progress = 0.009525 +RE_578 = 3.7824632428E-05 + progress = 0.001514 +RE_579 = 3.7112239260E-05 + progress = 0.018834 +RE_580 = 3.6578172660E-05 + progress = 0.014391 +RE_581 = 3.6384312216E-05 + progress = 0.005300 +RE_582 = 3.5814935858E-05 + progress = 0.015649 +RE_583 = 3.5608225912E-05 + progress = 0.005772 +RE_584 = 3.5780147533E-05 - progress =-0.004828 +RE_585 = 3.5746987222E-05 -+ progress = 0.000927 +RE_586 = 3.5572739479E-05 + progress = 0.004874 +RE_587 = 3.5607191995E-05 - progress =-0.000969 +RE_588 = 3.5855097456E-05 - progress =-0.006962 +RE_589 = 3.5944845320E-05 - progress =-0.002503 +RE_590 = 3.5899748096E-05 -+ progress = 0.001255 +RE_591 = 3.5832211023E-05 -+ progress = 0.001881 +RE_592 = 3.5537850226E-05 + progress = 0.008215 +RE_593 = 3.5690686647E-05 - progress =-0.004301 +RE_594 = 3.5827252023E-05 - progress =-0.003826 +RE_595 = 3.6112618240E-05 - progress =-0.007965 +RE_596 = 3.6362783644E-05 - progress =-0.006927 +RE_597 = 3.6500187810E-05 - progress =-0.003779 +RE_598 = 3.6749466019E-05 - progress =-0.006830 +RE_599 = 3.6860018158E-05 - progress =-0.003008 +RE_600 = 3.4760450592E-05 + progress = 0.056961 +RE_601 = 3.3996380214E-05 + progress = 0.021981 +RE_602 = 3.3157582822E-05 + progress = 0.024673 +RE_603 = 3.1923317906E-05 + progress = 0.037224 +RE_604 = 3.1408627577E-05 + progress = 0.016123 +RE_605 = 3.0816005217E-05 + progress = 0.018868 +RE_606 = 3.0783934292E-05 + progress = 0.001041 +RE_607 = 2.9701186510E-05 + progress = 0.035172 +RE_608 = 2.8862215834E-05 + progress = 0.028247 +RE_609 = 2.8155347656E-05 + progress = 0.024491 +RE_610 = 2.7720352677E-05 + progress = 0.015450 +RE_611 = 2.5947751931E-05 + progress = 0.063946 +RE_612 = 2.5464750140E-05 + progress = 0.018614 +RE_613 = 2.5036123412E-05 + progress = 0.016832 +RE_614 = 2.4930479323E-05 + progress = 0.004220 +RE_615 = 2.4929962485E-05 + progress = 0.000021 +RE_616 = 2.5124451054E-05 - progress =-0.007801 +RE_617 = 2.5368069879E-05 - progress =-0.009696 +RE_618 = 2.5357697833E-05 -+ progress = 0.000409 +RE_619 = 2.5513327398E-05 - progress =-0.006137 +RE_620 = 2.5685468955E-05 - progress =-0.006747 +RE_621 = 2.5740339610E-05 - progress =-0.002136 +RE_622 = 2.5529877826E-05 -+ progress = 0.008176 +RE_623 = 2.5447512132E-05 -+ progress = 0.003226 +RE_624 = 2.5456721983E-05 - progress =-0.000362 +RE_625 = 2.5538375962E-05 - progress =-0.003208 +RE_626 = 2.5563428822E-05 - progress =-0.000981 +RE_627 = 2.5354082269E-05 -+ progress = 0.008189 +RE_628 = 2.5212887219E-05 -+ progress = 0.005569 +RE_629 = 2.3345517982E-05 + progress = 0.074064 +RE_630 = 2.1145645351E-05 + progress = 0.094231 +RE_631 = 2.0213543691E-05 + progress = 0.044080 +RE_632 = 1.9312882288E-05 + progress = 0.044557 +RE_633 = 1.8602796776E-05 + progress = 0.036767 +RE_634 = 1.8367576712E-05 + progress = 0.012644 +RE_635 = 1.7463506722E-05 + progress = 0.049221 +RE_636 = 1.7130371777E-05 + progress = 0.019076 +RE_637 = 1.6571453936E-05 + progress = 0.032627 +RE_638 = 1.5452764056E-05 + progress = 0.067507 +RE_639 = 1.5007896200E-05 + progress = 0.028789 +RE_640 = 1.4892061421E-05 + progress = 0.007718 +RE_641 = 1.4756362926E-05 + progress = 0.009112 +RE_642 = 1.4062466695E-05 + progress = 0.047024 +RE_643 = 1.3986983072E-05 + progress = 0.005368 +RE_644 = 1.3547544229E-05 + progress = 0.031418 +RE_645 = 1.2258713747E-05 + progress = 0.095134 +RE_646 = 1.2140002867E-05 + progress = 0.009684 +RE_647 = 1.1781264345E-05 + progress = 0.029550 +RE_648 = 1.1514660639E-05 + progress = 0.022629 +RE_649 = 1.1207427218E-05 + progress = 0.026682 +RE_650 = 1.1245847326E-05 - progress =-0.003428 +RE_651 = 1.1372508854E-05 - progress =-0.011263 +RE_652 = 1.0792537635E-05 + progress = 0.050998 +RE_653 = 1.0489932425E-05 + progress = 0.028038 +RE_654 = 1.0372785462E-05 + progress = 0.011168 +RE_655 = 1.0322286469E-05 + progress = 0.004868 +RE_656 = 1.0287735897E-05 + progress = 0.003347 +RE_657 = 1.0074421346E-05 + progress = 0.020735 +RE_658 = 9.4391388672E-06 + progress = 0.063059 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 658 +Total number of matrix-vector products: 658 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 2.1509 +--Everything below is processor times-- +Total time: 2.1095 + Initialization time: 0.1379 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1307 + make particle: 0.0002 + Internal fields: 1.9708 + one solution: 1.9708 + matvec products: 1.8778 + incident beam: 0.0016 + init solver: 0.0033 + one iteration: 0.0027 + matvec products: 0.0026 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.37/CrossSec-Y new file mode 100644 index 00000000..dea5add4 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.37/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.460622909e-24 +Qext = 8.18588228e-29 +Cabs = 1.132105151e-24 +Qabs = 6.344744721e-29 +Cenh = 1.4606229094E-24 +Crad = 3.2851775844E-25 + +EELS and Cathodoluminescence + +Peels = 3.1209945671E-03 +Pcl = 7.0196224685E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.37/log new file mode 100644 index 00000000..a56540ef --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.37/log @@ -0,0 +1,467 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.37 -grid 16 -lambda 367.9056333044844 -m 0.07 1.66 ' +lambda: 367.9056333 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.07+1.66i +Dipoles/lambda: 39.2433 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.287077804 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:914.0635007+222.0768374i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.9968835005E-01 + progress = 0.100312 +RE_002 = 7.8731675439E-01 + progress = 0.124901 +RE_003 = 7.8445290585E-01 + progress = 0.003637 +RE_004 = 7.8664798047E-01 - progress =-0.002798 +RE_005 = 7.5231574136E-01 + progress = 0.043644 +RE_006 = 7.3286407834E-01 + progress = 0.025856 +RE_007 = 7.3449492131E-01 - progress =-0.002225 +RE_008 = 7.3044614817E-01 + progress = 0.005512 +RE_009 = 7.2842054230E-01 + progress = 0.002773 +RE_010 = 7.0379505703E-01 + progress = 0.033807 +RE_011 = 7.0408025849E-01 - progress =-0.000405 +RE_012 = 6.5804423756E-01 + progress = 0.065385 +RE_013 = 6.0594734721E-01 + progress = 0.079169 +RE_014 = 5.8318809017E-01 + progress = 0.037560 +RE_015 = 5.9021892354E-01 - progress =-0.012056 +RE_016 = 5.8388149956E-01 -+ progress = 0.010737 +RE_017 = 5.7925036062E-01 + progress = 0.007932 +RE_018 = 5.5512210885E-01 + progress = 0.041654 +RE_019 = 5.2789432390E-01 + progress = 0.049048 +RE_020 = 5.0393228456E-01 + progress = 0.045392 +RE_021 = 4.6510965789E-01 + progress = 0.077039 +RE_022 = 4.3485886957E-01 + progress = 0.065040 +RE_023 = 4.0922369867E-01 + progress = 0.058951 +RE_024 = 3.9933759263E-01 + progress = 0.024158 +RE_025 = 4.0268577783E-01 - progress =-0.008384 +RE_026 = 4.0749606225E-01 - progress =-0.011946 +RE_027 = 4.0329149914E-01 -+ progress = 0.010318 +RE_028 = 3.9979695092E-01 -+ progress = 0.008665 +RE_029 = 3.8037766980E-01 + progress = 0.048573 +RE_030 = 3.7750759684E-01 + progress = 0.007545 +RE_031 = 3.6901489493E-01 + progress = 0.022497 +RE_032 = 3.6444861835E-01 + progress = 0.012374 +RE_033 = 3.5688202141E-01 + progress = 0.020762 +RE_034 = 3.5756213561E-01 - progress =-0.001906 +RE_035 = 3.5658704845E-01 + progress = 0.002727 +RE_036 = 3.5028902555E-01 + progress = 0.017662 +RE_037 = 3.5041193279E-01 - progress =-0.000351 +RE_038 = 3.4380838495E-01 + progress = 0.018845 +RE_039 = 3.3594421765E-01 + progress = 0.022874 +RE_040 = 3.3574208272E-01 + progress = 0.000602 +RE_041 = 3.3163211150E-01 + progress = 0.012241 +RE_042 = 3.2867131959E-01 + progress = 0.008928 +RE_043 = 3.2387651921E-01 + progress = 0.014588 +RE_044 = 3.2338368217E-01 + progress = 0.001522 +RE_045 = 2.9227509777E-01 + progress = 0.096197 +RE_046 = 2.7402168797E-01 + progress = 0.062453 +RE_047 = 2.6252107894E-01 + progress = 0.041970 +RE_048 = 2.5957591661E-01 + progress = 0.011219 +RE_049 = 2.5376228142E-01 + progress = 0.022397 +RE_050 = 2.5127816315E-01 + progress = 0.009789 +RE_051 = 2.3875493544E-01 + progress = 0.049838 +RE_052 = 2.3196033180E-01 + progress = 0.028458 +RE_053 = 2.1734633481E-01 + progress = 0.063002 +RE_054 = 1.9154278274E-01 + progress = 0.118721 +RE_055 = 1.7969259491E-01 + progress = 0.061867 +RE_056 = 1.7680673756E-01 + progress = 0.016060 +RE_057 = 1.6558565170E-01 + progress = 0.063465 +RE_058 = 1.6633932555E-01 - progress =-0.004552 +RE_059 = 1.6789731268E-01 - progress =-0.009366 +RE_060 = 1.6900008325E-01 - progress =-0.006568 +RE_061 = 1.6793946274E-01 -+ progress = 0.006276 +RE_062 = 1.6784216586E-01 -+ progress = 0.000579 +RE_063 = 1.5984440488E-01 + progress = 0.047650 +RE_064 = 1.6208823535E-01 - progress =-0.014038 +RE_065 = 1.4676715880E-01 + progress = 0.094523 +RE_066 = 1.4768753124E-01 - progress =-0.006271 +RE_067 = 1.3324126989E-01 + progress = 0.097816 +RE_068 = 1.3197732658E-01 + progress = 0.009486 +RE_069 = 1.2299746694E-01 + progress = 0.068041 +RE_070 = 1.1749146216E-01 + progress = 0.044765 +RE_071 = 1.1498121218E-01 + progress = 0.021365 +RE_072 = 1.0929940529E-01 + progress = 0.049415 +RE_073 = 1.0540499821E-01 + progress = 0.035631 +RE_074 = 9.8283612811E-02 + progress = 0.067562 +RE_075 = 9.6303670746E-02 + progress = 0.020145 +RE_076 = 9.3378764847E-02 + progress = 0.030372 +RE_077 = 8.7957026372E-02 + progress = 0.058062 +RE_078 = 8.5507977188E-02 + progress = 0.027844 +RE_079 = 7.8745933636E-02 + progress = 0.079081 +RE_080 = 7.7094034536E-02 + progress = 0.020978 +RE_081 = 7.3905175389E-02 + progress = 0.041363 +RE_082 = 7.3407816720E-02 + progress = 0.006730 +RE_083 = 7.2039532933E-02 + progress = 0.018639 +RE_084 = 7.0657060414E-02 + progress = 0.019190 +RE_085 = 7.0931453362E-02 - progress =-0.003883 +RE_086 = 6.8557841273E-02 + progress = 0.033463 +RE_087 = 6.8177786775E-02 + progress = 0.005544 +RE_088 = 6.7359147715E-02 + progress = 0.012007 +RE_089 = 6.5669881058E-02 + progress = 0.025079 +RE_090 = 6.2806677903E-02 + progress = 0.043600 +RE_091 = 5.6564071768E-02 + progress = 0.099394 +RE_092 = 5.4437196065E-02 + progress = 0.037601 +RE_093 = 4.8149009255E-02 + progress = 0.115513 +RE_094 = 4.7013808997E-02 + progress = 0.023577 +RE_095 = 4.3863548722E-02 + progress = 0.067007 +RE_096 = 4.2568278398E-02 + progress = 0.029530 +RE_097 = 4.1322605358E-02 + progress = 0.029263 +RE_098 = 4.0537177535E-02 + progress = 0.019007 +RE_099 = 3.8593938895E-02 + progress = 0.047937 +RE_100 = 3.8536876353E-02 + progress = 0.001479 +RE_101 = 3.7265349117E-02 + progress = 0.032995 +RE_102 = 3.7012826486E-02 + progress = 0.006776 +RE_103 = 3.6931660762E-02 + progress = 0.002193 +RE_104 = 3.4537530959E-02 + progress = 0.064826 +RE_105 = 3.4496247602E-02 + progress = 0.001195 +RE_106 = 3.3862974092E-02 + progress = 0.018358 +RE_107 = 3.3674043435E-02 + progress = 0.005579 +RE_108 = 3.3464598972E-02 + progress = 0.006220 +RE_109 = 3.3294105040E-02 + progress = 0.005095 +RE_110 = 3.3279165615E-02 + progress = 0.000449 +RE_111 = 3.3447363206E-02 - progress =-0.005054 +RE_112 = 3.3655923134E-02 - progress =-0.006235 +RE_113 = 3.3950149472E-02 - progress =-0.008742 +RE_114 = 3.3686440088E-02 -+ progress = 0.007768 +RE_115 = 3.3439099640E-02 -+ progress = 0.007342 +RE_116 = 3.2917202941E-02 + progress = 0.015607 +RE_117 = 3.1679829417E-02 + progress = 0.037590 +RE_118 = 3.1659369980E-02 + progress = 0.000646 +RE_119 = 3.1350491845E-02 + progress = 0.009756 +RE_120 = 3.1176183515E-02 + progress = 0.005560 +RE_121 = 3.1630424302E-02 - progress =-0.014570 +RE_122 = 3.2091587661E-02 - progress =-0.014580 +RE_123 = 3.1896502238E-02 -+ progress = 0.006079 +RE_124 = 3.0626395365E-02 + progress = 0.039820 +RE_125 = 3.0553649624E-02 + progress = 0.002375 +RE_126 = 2.9360498771E-02 + progress = 0.039051 +RE_127 = 2.8311322371E-02 + progress = 0.035734 +RE_128 = 2.7434857030E-02 + progress = 0.030958 +RE_129 = 2.7371848557E-02 + progress = 0.002297 +RE_130 = 2.5725337380E-02 + progress = 0.060153 +RE_131 = 2.3977371988E-02 + progress = 0.067947 +RE_132 = 2.2520781975E-02 + progress = 0.060749 +RE_133 = 2.1872311166E-02 + progress = 0.028794 +RE_134 = 2.1457155321E-02 + progress = 0.018981 +RE_135 = 2.0965503962E-02 + progress = 0.022913 +RE_136 = 2.0349911683E-02 + progress = 0.029362 +RE_137 = 1.9554796518E-02 + progress = 0.039072 +RE_138 = 1.9069706193E-02 + progress = 0.024807 +RE_139 = 1.8862845102E-02 + progress = 0.010848 +RE_140 = 1.8827643295E-02 + progress = 0.001866 +RE_141 = 1.8673574390E-02 + progress = 0.008183 +RE_142 = 1.8647135143E-02 + progress = 0.001416 +RE_143 = 1.8641868756E-02 + progress = 0.000282 +RE_144 = 1.8465351418E-02 + progress = 0.009469 +RE_145 = 1.8378072698E-02 + progress = 0.004727 +RE_146 = 1.8282819856E-02 + progress = 0.005183 +RE_147 = 1.8230064254E-02 + progress = 0.002886 +RE_148 = 1.8261018190E-02 - progress =-0.001698 +RE_149 = 1.8287895490E-02 - progress =-0.001472 +RE_150 = 1.8046916267E-02 + progress = 0.013177 +RE_151 = 1.7874643350E-02 + progress = 0.009546 +RE_152 = 1.7651056323E-02 + progress = 0.012509 +RE_153 = 1.6444439298E-02 + progress = 0.068359 +RE_154 = 1.5753638616E-02 + progress = 0.042008 +RE_155 = 1.4882758911E-02 + progress = 0.055281 +RE_156 = 1.4500076718E-02 + progress = 0.025713 +RE_157 = 1.4223312990E-02 + progress = 0.019087 +RE_158 = 1.4249963360E-02 - progress =-0.001874 +RE_159 = 1.3591192406E-02 + progress = 0.046230 +RE_160 = 1.3277171543E-02 + progress = 0.023105 +RE_161 = 1.3253945589E-02 + progress = 0.001749 +RE_162 = 1.2743975213E-02 + progress = 0.038477 +RE_163 = 1.2462804078E-02 + progress = 0.022063 +RE_164 = 1.2294593647E-02 + progress = 0.013497 +RE_165 = 1.2214415088E-02 + progress = 0.006521 +RE_166 = 1.1871021039E-02 + progress = 0.028114 +RE_167 = 1.1623584583E-02 + progress = 0.020844 +RE_168 = 1.1232352956E-02 + progress = 0.033658 +RE_169 = 1.1093393138E-02 + progress = 0.012371 +RE_170 = 1.0736816475E-02 + progress = 0.032143 +RE_171 = 1.0468156150E-02 + progress = 0.025022 +RE_172 = 1.0272947486E-02 + progress = 0.018648 +RE_173 = 9.9812116884E-03 + progress = 0.028398 +RE_174 = 9.3834819291E-03 + progress = 0.059885 +RE_175 = 9.1913115832E-03 + progress = 0.020480 +RE_176 = 8.7831275635E-03 + progress = 0.044410 +RE_177 = 8.5704285634E-03 + progress = 0.024217 +RE_178 = 8.0770260834E-03 + progress = 0.057570 +RE_179 = 7.7104332345E-03 + progress = 0.045387 +RE_180 = 7.6120027925E-03 + progress = 0.012766 +RE_181 = 7.2236563811E-03 + progress = 0.051018 +RE_182 = 7.0136507374E-03 + progress = 0.029072 +RE_183 = 6.7723554413E-03 + progress = 0.034404 +RE_184 = 6.2735419266E-03 + progress = 0.073654 +RE_185 = 6.0462297502E-03 + progress = 0.036233 +RE_186 = 6.0529756004E-03 - progress =-0.001116 +RE_187 = 5.4099486849E-03 + progress = 0.106233 +RE_188 = 5.1451027661E-03 + progress = 0.048955 +RE_189 = 4.8307969063E-03 + progress = 0.061088 +RE_190 = 4.8144873654E-03 + progress = 0.003376 +RE_191 = 4.1574353330E-03 + progress = 0.136474 +RE_192 = 4.0096581923E-03 + progress = 0.035545 +RE_193 = 3.2944200618E-03 + progress = 0.178379 +RE_194 = 3.0327344806E-03 + progress = 0.079433 +RE_195 = 3.0780877404E-03 - progress =-0.014955 +RE_196 = 2.8483245877E-03 + progress = 0.074645 +RE_197 = 2.7400575435E-03 + progress = 0.038011 +RE_198 = 2.7828307844E-03 - progress =-0.015610 +RE_199 = 2.7315049871E-03 + progress = 0.018444 +RE_200 = 2.7634782628E-03 - progress =-0.011705 +RE_201 = 2.8373533171E-03 - progress =-0.026733 +RE_202 = 2.8934542117E-03 - progress =-0.019772 +RE_203 = 2.7624038842E-03 -+ progress = 0.045292 +RE_204 = 2.7319570147E-03 -+ progress = 0.011022 +RE_205 = 2.7261147325E-03 + progress = 0.002138 +RE_206 = 2.7403540927E-03 - progress =-0.005223 +RE_207 = 2.6364086296E-03 + progress = 0.037931 +RE_208 = 2.6096452012E-03 + progress = 0.010151 +RE_209 = 2.6012903370E-03 + progress = 0.003202 +RE_210 = 2.5427720104E-03 + progress = 0.022496 +RE_211 = 2.3338969241E-03 + progress = 0.082145 +RE_212 = 2.2901004937E-03 + progress = 0.018765 +RE_213 = 2.1864552834E-03 + progress = 0.045258 +RE_214 = 2.0499544833E-03 + progress = 0.062430 +RE_215 = 1.8734242669E-03 + progress = 0.086114 +RE_216 = 1.7542191054E-03 + progress = 0.063630 +RE_217 = 1.6318615610E-03 + progress = 0.069750 +RE_218 = 1.4480413148E-03 + progress = 0.112645 +RE_219 = 1.4179815288E-03 + progress = 0.020759 +RE_220 = 1.3369652485E-03 + progress = 0.057135 +RE_221 = 1.3196819506E-03 + progress = 0.012927 +RE_222 = 1.2746858424E-03 + progress = 0.034096 +RE_223 = 1.2632961397E-03 + progress = 0.008935 +RE_224 = 1.2867298562E-03 - progress =-0.018550 +RE_225 = 1.2925306835E-03 - progress =-0.004508 +RE_226 = 1.2889738078E-03 -+ progress = 0.002752 +RE_227 = 1.3050685819E-03 - progress =-0.012487 +RE_228 = 1.1522365582E-03 + progress = 0.117107 +RE_229 = 1.0598461345E-03 + progress = 0.080184 +RE_230 = 9.6704577580E-04 + progress = 0.087560 +RE_231 = 8.9037158483E-04 + progress = 0.079287 +RE_232 = 8.5254025719E-04 + progress = 0.042489 +RE_233 = 8.2715682521E-04 + progress = 0.029774 +RE_234 = 8.1654303982E-04 + progress = 0.012832 +RE_235 = 8.1102537076E-04 + progress = 0.006757 +RE_236 = 8.1123230753E-04 - progress =-0.000255 +RE_237 = 8.1103191227E-04 -+ progress = 0.000247 +RE_238 = 8.1358193676E-04 - progress =-0.003144 +RE_239 = 8.1092334247E-04 + progress = 0.003268 +RE_240 = 8.0789592476E-04 + progress = 0.003733 +RE_241 = 8.0559529209E-04 + progress = 0.002848 +RE_242 = 7.9718295482E-04 + progress = 0.010442 +RE_243 = 7.9329260525E-04 + progress = 0.004880 +RE_244 = 7.9107573645E-04 + progress = 0.002795 +RE_245 = 7.7693113568E-04 + progress = 0.017880 +RE_246 = 7.7763420535E-04 - progress =-0.000905 +RE_247 = 7.7253621563E-04 + progress = 0.006556 +RE_248 = 7.3474884506E-04 + progress = 0.048913 +RE_249 = 6.9488727645E-04 + progress = 0.054252 +RE_250 = 6.5677609589E-04 + progress = 0.054845 +RE_251 = 6.4285944621E-04 + progress = 0.021189 +RE_252 = 6.2148954298E-04 + progress = 0.033242 +RE_253 = 6.1506380681E-04 + progress = 0.010339 +RE_254 = 6.0036587301E-04 + progress = 0.023897 +RE_255 = 5.9292633633E-04 + progress = 0.012392 +RE_256 = 5.8984740946E-04 + progress = 0.005193 +RE_257 = 5.9328056447E-04 - progress =-0.005820 +RE_258 = 5.8144806284E-04 + progress = 0.019944 +RE_259 = 5.6427937242E-04 + progress = 0.029527 +RE_260 = 5.5599135420E-04 + progress = 0.014688 +RE_261 = 5.2358948883E-04 + progress = 0.058278 +RE_262 = 5.0586153885E-04 + progress = 0.033858 +RE_263 = 4.9878230128E-04 + progress = 0.013994 +RE_264 = 4.7379373500E-04 + progress = 0.050099 +RE_265 = 4.6314409261E-04 + progress = 0.022477 +RE_266 = 4.5633272173E-04 + progress = 0.014707 +RE_267 = 4.5697441427E-04 - progress =-0.001406 +RE_268 = 4.5943330323E-04 - progress =-0.005381 +RE_269 = 4.5106387138E-04 + progress = 0.018217 +RE_270 = 4.1248559120E-04 + progress = 0.085527 +RE_271 = 3.9694327930E-04 + progress = 0.037680 +RE_272 = 3.7037942983E-04 + progress = 0.066921 +RE_273 = 3.2963710430E-04 + progress = 0.110002 +RE_274 = 3.2520495105E-04 + progress = 0.013446 +RE_275 = 3.1528869614E-04 + progress = 0.030492 +RE_276 = 2.9020228198E-04 + progress = 0.079566 +RE_277 = 2.7928653249E-04 + progress = 0.037614 +RE_278 = 2.6076112573E-04 + progress = 0.066331 +RE_279 = 2.6027022874E-04 + progress = 0.001883 +RE_280 = 2.6057329079E-04 - progress =-0.001164 +RE_281 = 2.6101585973E-04 - progress =-0.001698 +RE_282 = 2.5813030484E-04 + progress = 0.011055 +RE_283 = 2.3420048601E-04 + progress = 0.092704 +RE_284 = 2.2697619572E-04 + progress = 0.030847 +RE_285 = 2.2089903983E-04 + progress = 0.026774 +RE_286 = 2.1395311561E-04 + progress = 0.031444 +RE_287 = 2.1139177239E-04 + progress = 0.011972 +RE_288 = 2.0508779290E-04 + progress = 0.029821 +RE_289 = 2.0599127802E-04 - progress =-0.004405 +RE_290 = 2.0771407338E-04 - progress =-0.008363 +RE_291 = 2.0958597153E-04 - progress =-0.009012 +RE_292 = 2.1106307141E-04 - progress =-0.007048 +RE_293 = 2.1333334306E-04 - progress =-0.010756 +RE_294 = 2.1033814187E-04 -+ progress = 0.014040 +RE_295 = 2.1058154501E-04 - progress =-0.001157 +RE_296 = 2.0947587288E-04 -+ progress = 0.005251 +RE_297 = 2.0952787252E-04 - progress =-0.000248 +RE_298 = 2.0914433190E-04 -+ progress = 0.001830 +RE_299 = 2.0861557422E-04 -+ progress = 0.002528 +RE_300 = 2.0489100166E-04 + progress = 0.017854 +RE_301 = 2.0229383892E-04 + progress = 0.012676 +RE_302 = 2.0031309521E-04 + progress = 0.009791 +RE_303 = 1.9839829371E-04 + progress = 0.009559 +RE_304 = 1.7790268974E-04 + progress = 0.103305 +RE_305 = 1.4975721695E-04 + progress = 0.158207 +RE_306 = 1.1863494561E-04 + progress = 0.207818 +RE_307 = 1.0395155141E-04 + progress = 0.123770 +RE_308 = 9.2752060432E-05 + progress = 0.107738 +RE_309 = 9.1315320206E-05 + progress = 0.015490 +RE_310 = 9.3796024476E-05 - progress =-0.027166 +RE_311 = 9.5394143269E-05 - progress =-0.017038 +RE_312 = 9.6765875687E-05 - progress =-0.014380 +RE_313 = 9.8470344427E-05 - progress =-0.017614 +RE_314 = 9.7552061212E-05 -+ progress = 0.009325 +RE_315 = 9.5563227626E-05 -+ progress = 0.020387 +RE_316 = 9.2442604154E-05 -+ progress = 0.032655 +RE_317 = 9.0337485069E-05 + progress = 0.022772 +RE_318 = 8.8939241145E-05 + progress = 0.015478 +RE_319 = 8.6152558171E-05 + progress = 0.031332 +RE_320 = 8.5963259814E-05 + progress = 0.002197 +RE_321 = 8.3433197806E-05 + progress = 0.029432 +RE_322 = 8.3242579700E-05 + progress = 0.002285 +RE_323 = 8.3008408321E-05 + progress = 0.002813 +RE_324 = 8.2512550688E-05 + progress = 0.005974 +RE_325 = 8.1416231491E-05 + progress = 0.013287 +RE_326 = 8.0924393627E-05 + progress = 0.006041 +RE_327 = 7.8126467633E-05 + progress = 0.034575 +RE_328 = 7.6252438131E-05 + progress = 0.023987 +RE_329 = 7.5757438623E-05 + progress = 0.006492 +RE_330 = 7.1718192834E-05 + progress = 0.053318 +RE_331 = 7.1651684382E-05 + progress = 0.000927 +RE_332 = 7.0511353415E-05 + progress = 0.015915 +RE_333 = 6.9638770912E-05 + progress = 0.012375 +RE_334 = 6.9595630649E-05 + progress = 0.000619 +RE_335 = 6.9404701641E-05 + progress = 0.002743 +RE_336 = 6.6209250235E-05 + progress = 0.046041 +RE_337 = 6.4299912044E-05 + progress = 0.028838 +RE_338 = 5.6948564986E-05 + progress = 0.114329 +RE_339 = 5.1878532452E-05 + progress = 0.089028 +RE_340 = 5.1276215538E-05 + progress = 0.011610 +RE_341 = 4.9850223941E-05 + progress = 0.027810 +RE_342 = 4.6996251907E-05 + progress = 0.057251 +RE_343 = 4.6738076269E-05 + progress = 0.005494 +RE_344 = 4.6171657881E-05 + progress = 0.012119 +RE_345 = 4.6095557906E-05 + progress = 0.001648 +RE_346 = 4.5716402908E-05 + progress = 0.008225 +RE_347 = 4.5722265213E-05 - progress =-0.000128 +RE_348 = 4.5575188195E-05 + progress = 0.003217 +RE_349 = 4.4410692796E-05 + progress = 0.025551 +RE_350 = 4.2435427172E-05 + progress = 0.044477 +RE_351 = 4.1795133767E-05 + progress = 0.015089 +RE_352 = 4.0934971645E-05 + progress = 0.020580 +RE_353 = 3.7727519575E-05 + progress = 0.078355 +RE_354 = 3.6991757283E-05 + progress = 0.019502 +RE_355 = 3.6468279116E-05 + progress = 0.014151 +RE_356 = 3.6062694982E-05 + progress = 0.011122 +RE_357 = 3.5579999904E-05 + progress = 0.013385 +RE_358 = 3.5752287360E-05 - progress =-0.004842 +RE_359 = 3.5640727492E-05 -+ progress = 0.003120 +RE_360 = 3.6061397555E-05 - progress =-0.011803 +RE_361 = 3.6169625330E-05 - progress =-0.003001 +RE_362 = 3.5279469464E-05 + progress = 0.024611 +RE_363 = 3.2738013103E-05 + progress = 0.072038 +RE_364 = 3.0120007403E-05 + progress = 0.079968 +RE_365 = 2.8860240161E-05 + progress = 0.041825 +RE_366 = 2.8242301671E-05 + progress = 0.021411 +RE_367 = 2.7351446137E-05 + progress = 0.031543 +RE_368 = 2.7358401775E-05 - progress =-0.000254 +RE_369 = 2.7177990366E-05 + progress = 0.006594 +RE_370 = 2.7037359631E-05 + progress = 0.005174 +RE_371 = 2.7025154466E-05 + progress = 0.000451 +RE_372 = 2.6688361628E-05 + progress = 0.012462 +RE_373 = 2.6703322425E-05 - progress =-0.000561 +RE_374 = 2.5432385120E-05 + progress = 0.047595 +RE_375 = 2.5655810983E-05 - progress =-0.008785 +RE_376 = 2.4905061739E-05 + progress = 0.029262 +RE_377 = 2.5185649239E-05 - progress =-0.011266 +RE_378 = 2.3612720667E-05 + progress = 0.062453 +RE_379 = 2.3593505347E-05 + progress = 0.000814 +RE_380 = 2.3380615578E-05 + progress = 0.009023 +RE_381 = 2.2442995302E-05 + progress = 0.040102 +RE_382 = 2.0817671258E-05 + progress = 0.072420 +RE_383 = 1.7733289474E-05 + progress = 0.148162 +RE_384 = 1.5347247262E-05 + progress = 0.134552 +RE_385 = 1.4692337210E-05 + progress = 0.042673 +RE_386 = 1.4643633235E-05 + progress = 0.003315 +RE_387 = 1.4819542788E-05 - progress =-0.012013 +RE_388 = 1.4863999542E-05 - progress =-0.003000 +RE_389 = 1.4978920433E-05 - progress =-0.007731 +RE_390 = 1.5175509488E-05 - progress =-0.013124 +RE_391 = 1.5339009002E-05 - progress =-0.010774 +RE_392 = 1.5430350029E-05 - progress =-0.005955 +RE_393 = 1.5534325514E-05 - progress =-0.006738 +RE_394 = 1.5683201617E-05 - progress =-0.009584 +RE_395 = 1.5776156710E-05 - progress =-0.005927 +RE_396 = 1.5828299904E-05 - progress =-0.003305 +RE_397 = 1.5710468681E-05 -+ progress = 0.007444 +RE_398 = 1.5747392462E-05 - progress =-0.002350 +RE_399 = 1.5158747154E-05 -+ progress = 0.037380 +RE_400 = 1.3951323887E-05 + progress = 0.079652 +RE_401 = 1.3328428942E-05 + progress = 0.044648 +RE_402 = 1.3063940820E-05 + progress = 0.019844 +RE_403 = 1.1898845813E-05 + progress = 0.089184 +RE_404 = 9.9311179661E-06 + progress = 0.165371 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 404 +Total number of matrix-vector products: 404 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 1.3429 +--Everything below is processor times-- +Total time: 1.2565 + Initialization time: 0.0875 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.0801 + make particle: 0.0002 + Internal fields: 1.1682 + one solution: 1.1682 + matvec products: 1.1136 + incident beam: 0.0015 + init solver: 0.0036 + one iteration: 0.0033 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.5/CrossSec-Y new file mode 100644 index 00000000..482cd290 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.349175718e-24 +Qext = 7.561290138e-29 +Cabs = 1.173965425e-24 +Qabs = 6.579345503e-29 +Cenh = 1.3491757178E-24 +Crad = 1.7521029279E-25 + +EELS and Cathodoluminescence + +Peels = 2.7757815022E-03 +Pcl = 3.6047601755E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.5/log new file mode 100644 index 00000000..7947c379 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.5/log @@ -0,0 +1,289 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.5 -grid 16 -lambda 354.24056692460357 -m 0.1 1.42 ' +lambda: 354.2405669 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.1+1.42i +Dipoles/lambda: 37.7857 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.33672769 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:243.5119721+2076.862i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.5059317251E-01 + progress = 0.049407 +RE_002 = 8.8648279020E-01 + progress = 0.067443 +RE_003 = 8.7243270297E-01 + progress = 0.015849 +RE_004 = 8.8113889210E-01 - progress =-0.009979 +RE_005 = 7.8399868345E-01 + progress = 0.110244 +RE_006 = 7.4589314422E-01 + progress = 0.048604 +RE_007 = 7.1820606628E-01 + progress = 0.037119 +RE_008 = 6.9185684743E-01 + progress = 0.036688 +RE_009 = 6.6001691313E-01 + progress = 0.046021 +RE_010 = 6.2588604081E-01 + progress = 0.051712 +RE_011 = 6.0743260364E-01 + progress = 0.029484 +RE_012 = 5.2747753432E-01 + progress = 0.131628 +RE_013 = 5.0086270317E-01 + progress = 0.050457 +RE_014 = 4.7056178230E-01 + progress = 0.060497 +RE_015 = 4.6514150953E-01 + progress = 0.011519 +RE_016 = 4.6551430979E-01 - progress =-0.000801 +RE_017 = 4.6873152518E-01 - progress =-0.006911 +RE_018 = 4.6674649472E-01 -+ progress = 0.004235 +RE_019 = 4.5088028254E-01 + progress = 0.033993 +RE_020 = 4.3938593217E-01 + progress = 0.025493 +RE_021 = 4.0023727309E-01 + progress = 0.089099 +RE_022 = 3.8482924939E-01 + progress = 0.038497 +RE_023 = 3.5250810774E-01 + progress = 0.083988 +RE_024 = 3.4996294772E-01 + progress = 0.007220 +RE_025 = 3.4955107916E-01 + progress = 0.001177 +RE_026 = 3.5067782489E-01 - progress =-0.003223 +RE_027 = 3.4870440891E-01 + progress = 0.005627 +RE_028 = 3.1708144115E-01 + progress = 0.090687 +RE_029 = 2.6820424818E-01 + progress = 0.154147 +RE_030 = 2.6195650804E-01 + progress = 0.023295 +RE_031 = 2.6107023448E-01 + progress = 0.003383 +RE_032 = 2.2925023037E-01 + progress = 0.121883 +RE_033 = 2.0606389084E-01 + progress = 0.101140 +RE_034 = 2.0305076576E-01 + progress = 0.014622 +RE_035 = 1.9216812687E-01 + progress = 0.053596 +RE_036 = 1.8961476116E-01 + progress = 0.013287 +RE_037 = 1.8583105001E-01 + progress = 0.019955 +RE_038 = 1.8817356977E-01 - progress =-0.012606 +RE_039 = 1.8445057016E-01 + progress = 0.019785 +RE_040 = 1.7977995858E-01 + progress = 0.025322 +RE_041 = 1.7933756616E-01 + progress = 0.002461 +RE_042 = 1.7339121146E-01 + progress = 0.033157 +RE_043 = 1.6592905624E-01 + progress = 0.043037 +RE_044 = 1.6328206717E-01 + progress = 0.015953 +RE_045 = 1.6246532177E-01 + progress = 0.005002 +RE_046 = 1.5313672207E-01 + progress = 0.057419 +RE_047 = 1.5454768823E-01 - progress =-0.009214 +RE_048 = 1.3395586190E-01 + progress = 0.133239 +RE_049 = 1.3391182455E-01 + progress = 0.000329 +RE_050 = 1.1248745732E-01 + progress = 0.159989 +RE_051 = 1.1068654452E-01 + progress = 0.016010 +RE_052 = 9.0702351916E-02 + progress = 0.180548 +RE_053 = 9.0750446176E-02 - progress =-0.000530 +RE_054 = 8.3047153267E-02 + progress = 0.084884 +RE_055 = 7.4109739818E-02 + progress = 0.107619 +RE_056 = 7.3539212778E-02 + progress = 0.007698 +RE_057 = 6.7054813985E-02 + progress = 0.088176 +RE_058 = 6.7225315040E-02 - progress =-0.002543 +RE_059 = 6.5094004723E-02 + progress = 0.031704 +RE_060 = 6.5961491166E-02 - progress =-0.013327 +RE_061 = 6.5618856342E-02 -+ progress = 0.005194 +RE_062 = 6.5308421050E-02 -+ progress = 0.004731 +RE_063 = 6.5082308378E-02 + progress = 0.003462 +RE_064 = 6.5043344759E-02 + progress = 0.000599 +RE_065 = 5.9315733114E-02 + progress = 0.088058 +RE_066 = 5.9209264090E-02 + progress = 0.001795 +RE_067 = 5.2437114467E-02 + progress = 0.114377 +RE_068 = 5.1847686788E-02 + progress = 0.011241 +RE_069 = 4.9396618072E-02 + progress = 0.047274 +RE_070 = 4.8265617483E-02 + progress = 0.022896 +RE_071 = 4.4243065296E-02 + progress = 0.083342 +RE_072 = 4.2750502805E-02 + progress = 0.033736 +RE_073 = 4.0802310132E-02 + progress = 0.045571 +RE_074 = 4.0235450033E-02 + progress = 0.013893 +RE_075 = 3.7346450559E-02 + progress = 0.071802 +RE_076 = 3.4752395942E-02 + progress = 0.069459 +RE_077 = 3.3163022904E-02 + progress = 0.045734 +RE_078 = 3.0508703687E-02 + progress = 0.080039 +RE_079 = 2.9653965141E-02 + progress = 0.028016 +RE_080 = 2.8094486449E-02 + progress = 0.052589 +RE_081 = 2.6599545023E-02 + progress = 0.053211 +RE_082 = 2.4129869566E-02 + progress = 0.092847 +RE_083 = 2.3084722797E-02 + progress = 0.043313 +RE_084 = 2.2510189241E-02 + progress = 0.024888 +RE_085 = 2.2443163914E-02 + progress = 0.002978 +RE_086 = 2.2101686307E-02 + progress = 0.015215 +RE_087 = 2.2187850147E-02 - progress =-0.003899 +RE_088 = 2.1774213804E-02 + progress = 0.018642 +RE_089 = 1.9823174924E-02 + progress = 0.089603 +RE_090 = 1.8416742575E-02 + progress = 0.070949 +RE_091 = 1.3830359364E-02 + progress = 0.249033 +RE_092 = 1.1912004878E-02 + progress = 0.138706 +RE_093 = 1.0091759932E-02 + progress = 0.152808 +RE_094 = 8.2110432159E-03 + progress = 0.186362 +RE_095 = 7.6143669795E-03 + progress = 0.072668 +RE_096 = 6.9321341908E-03 + progress = 0.089598 +RE_097 = 6.6811893817E-03 + progress = 0.036200 +RE_098 = 6.3687027597E-03 + progress = 0.046771 +RE_099 = 6.2864949945E-03 + progress = 0.012908 +RE_100 = 6.0376613609E-03 + progress = 0.039582 +RE_101 = 5.9369965306E-03 + progress = 0.016673 +RE_102 = 5.5622412197E-03 + progress = 0.063122 +RE_103 = 5.4046343092E-03 + progress = 0.028335 +RE_104 = 5.3470311975E-03 + progress = 0.010658 +RE_105 = 4.7987064610E-03 + progress = 0.102548 +RE_106 = 4.3694000092E-03 + progress = 0.089463 +RE_107 = 4.3232887162E-03 + progress = 0.010553 +RE_108 = 4.3130470636E-03 + progress = 0.002369 +RE_109 = 4.2619754162E-03 + progress = 0.011841 +RE_110 = 4.0360410752E-03 + progress = 0.053012 +RE_111 = 3.6434730839E-03 + progress = 0.097266 +RE_112 = 3.4973747494E-03 + progress = 0.040099 +RE_113 = 3.3935374945E-03 + progress = 0.029690 +RE_114 = 3.2443046700E-03 + progress = 0.043976 +RE_115 = 3.0992480154E-03 + progress = 0.044711 +RE_116 = 2.8197442277E-03 + progress = 0.090184 +RE_117 = 2.8007075337E-03 + progress = 0.006751 +RE_118 = 2.5012386435E-03 + progress = 0.106926 +RE_119 = 2.4373393221E-03 + progress = 0.025547 +RE_120 = 2.3067884743E-03 + progress = 0.053563 +RE_121 = 2.2310380004E-03 + progress = 0.032838 +RE_122 = 2.0757866082E-03 + progress = 0.069587 +RE_123 = 2.0289515364E-03 + progress = 0.022563 +RE_124 = 1.9597177495E-03 + progress = 0.034123 +RE_125 = 1.9116133452E-03 + progress = 0.024547 +RE_126 = 1.8347634803E-03 + progress = 0.040202 +RE_127 = 1.6855536636E-03 + progress = 0.081324 +RE_128 = 1.6848411269E-03 + progress = 0.000423 +RE_129 = 1.6066266670E-03 + progress = 0.046422 +RE_130 = 1.4189157324E-03 + progress = 0.116835 +RE_131 = 1.3988534025E-03 + progress = 0.014139 +RE_132 = 1.3939966031E-03 + progress = 0.003472 +RE_133 = 1.4271616300E-03 - progress =-0.023791 +RE_134 = 1.4238972794E-03 -+ progress = 0.002287 +RE_135 = 1.3806794864E-03 + progress = 0.030352 +RE_136 = 1.3803513941E-03 + progress = 0.000238 +RE_137 = 1.3879713372E-03 - progress =-0.005520 +RE_138 = 1.3721828268E-03 + progress = 0.011375 +RE_139 = 1.3737824904E-03 - progress =-0.001166 +RE_140 = 1.3549363874E-03 + progress = 0.013718 +RE_141 = 1.3340915121E-03 + progress = 0.015384 +RE_142 = 1.3043509824E-03 + progress = 0.022293 +RE_143 = 1.2315721402E-03 + progress = 0.055797 +RE_144 = 1.1545774270E-03 + progress = 0.062517 +RE_145 = 1.1358450055E-03 + progress = 0.016224 +RE_146 = 1.0583481237E-03 + progress = 0.068228 +RE_147 = 1.0216825370E-03 + progress = 0.034644 +RE_148 = 1.0042213793E-03 + progress = 0.017091 +RE_149 = 9.0269978616E-04 + progress = 0.101095 +RE_150 = 8.7069507652E-04 + progress = 0.035454 +RE_151 = 8.5784473208E-04 + progress = 0.014759 +RE_152 = 8.8207251587E-04 - progress =-0.028243 +RE_153 = 9.0252808769E-04 - progress =-0.023190 +RE_154 = 8.1448851217E-04 + progress = 0.097548 +RE_155 = 7.6667737560E-04 + progress = 0.058701 +RE_156 = 7.4015587886E-04 + progress = 0.034593 +RE_157 = 7.1348351873E-04 + progress = 0.036036 +RE_158 = 6.1203996907E-04 + progress = 0.142181 +RE_159 = 6.0812142928E-04 + progress = 0.006402 +RE_160 = 5.5946412044E-04 + progress = 0.080012 +RE_161 = 5.1405252861E-04 + progress = 0.081170 +RE_162 = 4.7006612518E-04 + progress = 0.085568 +RE_163 = 4.0939924311E-04 + progress = 0.129060 +RE_164 = 3.8071626463E-04 + progress = 0.070061 +RE_165 = 3.6462767231E-04 + progress = 0.042259 +RE_166 = 2.8060518005E-04 + progress = 0.230434 +RE_167 = 2.2711182697E-04 + progress = 0.190636 +RE_168 = 2.0591501265E-04 + progress = 0.093332 +RE_169 = 2.0684955608E-04 - progress =-0.004538 +RE_170 = 2.0401299440E-04 + progress = 0.013713 +RE_171 = 1.9250456160E-04 + progress = 0.056410 +RE_172 = 1.8594870923E-04 + progress = 0.034056 +RE_173 = 1.7320304093E-04 + progress = 0.068544 +RE_174 = 1.5831279301E-04 + progress = 0.085970 +RE_175 = 1.4624510316E-04 + progress = 0.076227 +RE_176 = 1.3588734406E-04 + progress = 0.070825 +RE_177 = 1.2841037218E-04 + progress = 0.055023 +RE_178 = 1.1786560033E-04 + progress = 0.082118 +RE_179 = 1.0847003132E-04 + progress = 0.079714 +RE_180 = 1.0747010039E-04 + progress = 0.009218 +RE_181 = 1.0606298915E-04 + progress = 0.013093 +RE_182 = 1.0704210856E-04 - progress =-0.009231 +RE_183 = 1.0432791770E-04 + progress = 0.025356 +RE_184 = 1.0326846049E-04 + progress = 0.010155 +RE_185 = 1.0073943982E-04 + progress = 0.024490 +RE_186 = 8.2325397430E-05 + progress = 0.182789 +RE_187 = 7.7974598802E-05 + progress = 0.052849 +RE_188 = 7.7043586210E-05 + progress = 0.011940 +RE_189 = 6.9476295101E-05 + progress = 0.098221 +RE_190 = 6.9128969208E-05 + progress = 0.004999 +RE_191 = 6.5007548902E-05 + progress = 0.059619 +RE_192 = 6.4032028103E-05 + progress = 0.015006 +RE_193 = 5.5194202698E-05 + progress = 0.138022 +RE_194 = 5.1137682118E-05 + progress = 0.073495 +RE_195 = 4.7858021042E-05 + progress = 0.064134 +RE_196 = 4.3081377971E-05 + progress = 0.099809 +RE_197 = 3.9858017522E-05 + progress = 0.074820 +RE_198 = 3.8741199045E-05 + progress = 0.028020 +RE_199 = 3.9417766267E-05 - progress =-0.017464 +RE_200 = 3.9228582829E-05 -+ progress = 0.004799 +RE_201 = 3.9057224623E-05 -+ progress = 0.004368 +RE_202 = 3.9027128258E-05 -+ progress = 0.000771 +RE_203 = 3.6265042565E-05 + progress = 0.070773 +RE_204 = 3.5199390540E-05 + progress = 0.029385 +RE_205 = 3.3243304547E-05 + progress = 0.055572 +RE_206 = 3.2419622872E-05 + progress = 0.024777 +RE_207 = 3.0553218734E-05 + progress = 0.057570 +RE_208 = 3.0176818129E-05 + progress = 0.012320 +RE_209 = 2.8774098274E-05 + progress = 0.046483 +RE_210 = 2.8732253816E-05 + progress = 0.001454 +RE_211 = 2.8724239564E-05 + progress = 0.000279 +RE_212 = 2.8670346017E-05 + progress = 0.001876 +RE_213 = 2.7346593198E-05 + progress = 0.046171 +RE_214 = 2.5454501055E-05 + progress = 0.069189 +RE_215 = 2.4669796172E-05 + progress = 0.030828 +RE_216 = 2.3659201793E-05 + progress = 0.040965 +RE_217 = 2.1379194424E-05 + progress = 0.096369 +RE_218 = 2.0964218902E-05 + progress = 0.019410 +RE_219 = 1.7130283075E-05 + progress = 0.182880 +RE_220 = 1.6383386889E-05 + progress = 0.043601 +RE_221 = 1.6431482802E-05 - progress =-0.002936 +RE_222 = 1.4315444741E-05 + progress = 0.128779 +RE_223 = 1.4072107059E-05 + progress = 0.016998 +RE_224 = 1.2988201726E-05 + progress = 0.077025 +RE_225 = 1.0335145808E-05 + progress = 0.204267 +RE_226 = 9.4609392385E-06 + progress = 0.084586 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 226 +Total number of matrix-vector products: 226 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.8180 +--Everything below is processor times-- +Total time: 0.7919 + Initialization time: 0.1131 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1057 + make particle: 0.0002 + Internal fields: 0.6781 + one solution: 0.6781 + matvec products: 0.6448 + incident beam: 0.0017 + init solver: 0.0036 + one iteration: 0.0029 + matvec products: 0.0028 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.62/CrossSec-Y new file mode 100644 index 00000000..51bc979b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.62/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.605563634e-24 +Qext = 8.998184829e-29 +Cabs = 1.456567665e-24 +Qabs = 8.16315516e-29 +Cenh = 1.6055636344E-24 +Crad = 1.4899596931E-25 + +EELS and Cathodoluminescence + +Peels = 3.1937708876E-03 +Pcl = 2.9638127008E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.62/log new file mode 100644 index 00000000..4d926738 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.62/log @@ -0,0 +1,190 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.62 -grid 16 -lambda 342.49778570058356 -m 0.14 1.14 ' +lambda: 342.4977857 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.14+1.14i +Dipoles/lambda: 36.5331 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.382558354 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-488.2819905+303.6795378i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.2525622324E-01 + progress = 0.074744 +RE_002 = 9.6313600612E-01 - progress =-0.040940 +RE_003 = 1.0020015750E+00 - progress =-0.040353 +RE_004 = 1.0582490458E+00 - progress =-0.056135 +RE_005 = 9.3062662462E-01 -+ progress = 0.120598 +RE_006 = 9.1207780914E-01 + progress = 0.019932 +RE_007 = 8.7767519824E-01 + progress = 0.037719 +RE_008 = 8.5890049844E-01 + progress = 0.021391 +RE_009 = 7.7336897326E-01 + progress = 0.099583 +RE_010 = 7.5595426118E-01 + progress = 0.022518 +RE_011 = 7.0346419593E-01 + progress = 0.069436 +RE_012 = 5.9968760647E-01 + progress = 0.147522 +RE_013 = 5.5089673904E-01 + progress = 0.081360 +RE_014 = 5.1574022500E-01 + progress = 0.063817 +RE_015 = 4.9425237347E-01 + progress = 0.041664 +RE_016 = 4.0884161921E-01 + progress = 0.172808 +RE_017 = 3.8091297938E-01 + progress = 0.068312 +RE_018 = 3.0686353797E-01 + progress = 0.194400 +RE_019 = 3.0202195382E-01 + progress = 0.015778 +RE_020 = 3.0201776899E-01 + progress = 0.000014 +RE_021 = 2.9681643616E-01 + progress = 0.017222 +RE_022 = 2.9054167103E-01 + progress = 0.021140 +RE_023 = 2.7761134598E-01 + progress = 0.044504 +RE_024 = 2.7934850751E-01 - progress =-0.006258 +RE_025 = 2.6353390929E-01 + progress = 0.056612 +RE_026 = 2.5928764560E-01 + progress = 0.016113 +RE_027 = 2.2546946562E-01 + progress = 0.130427 +RE_028 = 1.9539298356E-01 + progress = 0.133395 +RE_029 = 1.7323135015E-01 + progress = 0.113421 +RE_030 = 1.4643827732E-01 + progress = 0.154666 +RE_031 = 1.4329280131E-01 + progress = 0.021480 +RE_032 = 9.6691854282E-02 + progress = 0.325215 +RE_033 = 7.4725325544E-02 + progress = 0.227181 +RE_034 = 6.8447735461E-02 + progress = 0.084009 +RE_035 = 6.7793424569E-02 + progress = 0.009559 +RE_036 = 5.8481178392E-02 + progress = 0.137362 +RE_037 = 5.6999780589E-02 + progress = 0.025331 +RE_038 = 5.8405315988E-02 - progress =-0.024659 +RE_039 = 5.7240396127E-02 -+ progress = 0.019945 +RE_040 = 5.4948299627E-02 + progress = 0.040043 +RE_041 = 5.2892336946E-02 + progress = 0.037416 +RE_042 = 5.3242191850E-02 - progress =-0.006614 +RE_043 = 5.2478454422E-02 + progress = 0.014345 +RE_044 = 5.2943481528E-02 - progress =-0.008861 +RE_045 = 5.3108819129E-02 - progress =-0.003123 +RE_046 = 4.3521000286E-02 + progress = 0.180532 +RE_047 = 3.8418858697E-02 + progress = 0.117234 +RE_048 = 2.8654651971E-02 + progress = 0.254151 +RE_049 = 2.4329382207E-02 + progress = 0.150945 +RE_050 = 1.8027731771E-02 + progress = 0.259014 +RE_051 = 1.5468517063E-02 + progress = 0.141960 +RE_052 = 1.0370679702E-02 + progress = 0.329562 +RE_053 = 9.7760005079E-03 + progress = 0.057342 +RE_054 = 8.5598535093E-03 + progress = 0.124401 +RE_055 = 8.7170493337E-03 - progress =-0.018364 +RE_056 = 7.3488371529E-03 + progress = 0.156958 +RE_057 = 7.4563048996E-03 - progress =-0.014624 +RE_058 = 6.9385746227E-03 + progress = 0.069435 +RE_059 = 7.0521919690E-03 - progress =-0.016375 +RE_060 = 6.4646672832E-03 + progress = 0.083311 +RE_061 = 6.5176404568E-03 - progress =-0.008194 +RE_062 = 6.0514748669E-03 + progress = 0.071524 +RE_063 = 5.9917697990E-03 + progress = 0.009866 +RE_064 = 5.7546241125E-03 + progress = 0.039579 +RE_065 = 4.8611861719E-03 + progress = 0.155256 +RE_066 = 3.9926741192E-03 + progress = 0.178663 +RE_067 = 3.6532917943E-03 + progress = 0.085001 +RE_068 = 2.5709003901E-03 + progress = 0.296278 +RE_069 = 2.3804788533E-03 + progress = 0.074068 +RE_070 = 1.9929926752E-03 + progress = 0.162777 +RE_071 = 1.8724445138E-03 + progress = 0.060486 +RE_072 = 1.5601465062E-03 + progress = 0.166786 +RE_073 = 1.1989946209E-03 + progress = 0.231486 +RE_074 = 1.2322136484E-03 - progress =-0.027706 +RE_075 = 1.1799988038E-03 + progress = 0.042375 +RE_076 = 1.1517408665E-03 + progress = 0.023947 +RE_077 = 1.1260417634E-03 + progress = 0.022313 +RE_078 = 1.1051980761E-03 + progress = 0.018511 +RE_079 = 1.0851613958E-03 + progress = 0.018129 +RE_080 = 1.0782171218E-03 + progress = 0.006399 +RE_081 = 1.0368961583E-03 + progress = 0.038323 +RE_082 = 7.8846940998E-04 + progress = 0.239587 +RE_083 = 7.3396279743E-04 + progress = 0.069130 +RE_084 = 5.7606801782E-04 + progress = 0.215126 +RE_085 = 5.8272542947E-04 - progress =-0.011557 +RE_086 = 5.0650383379E-04 + progress = 0.130802 +RE_087 = 4.5454320388E-04 + progress = 0.102587 +RE_088 = 4.1295470197E-04 + progress = 0.091495 +RE_089 = 3.7298831688E-04 + progress = 0.096782 +RE_090 = 3.3776213524E-04 + progress = 0.094443 +RE_091 = 2.7045179160E-04 + progress = 0.199283 +RE_092 = 2.5043199393E-04 + progress = 0.074024 +RE_093 = 2.0629883722E-04 + progress = 0.176228 +RE_094 = 1.8424312854E-04 + progress = 0.106911 +RE_095 = 1.5957408998E-04 + progress = 0.133894 +RE_096 = 1.5419280999E-04 + progress = 0.033723 +RE_097 = 1.1680079516E-04 + progress = 0.242502 +RE_098 = 1.0580955949E-04 + progress = 0.094102 +RE_099 = 8.4085442794E-05 + progress = 0.205313 +RE_100 = 7.0802733688E-05 + progress = 0.157967 +RE_101 = 5.8821907576E-05 + progress = 0.169214 +RE_102 = 5.0736024023E-05 + progress = 0.137464 +RE_103 = 4.7100347064E-05 + progress = 0.071659 +RE_104 = 4.8321027138E-05 - progress =-0.025917 +RE_105 = 5.0126648519E-05 - progress =-0.037367 +RE_106 = 4.0720171941E-05 + progress = 0.187654 +RE_107 = 3.7526988142E-05 + progress = 0.078418 +RE_108 = 3.2111604994E-05 + progress = 0.144306 +RE_109 = 2.8483602513E-05 + progress = 0.112981 +RE_110 = 2.5982147536E-05 + progress = 0.087821 +RE_111 = 2.2292801499E-05 + progress = 0.141995 +RE_112 = 2.0954342221E-05 + progress = 0.060040 +RE_113 = 2.0250062607E-05 + progress = 0.033610 +RE_114 = 1.8684780905E-05 + progress = 0.077298 +RE_115 = 1.7134309616E-05 + progress = 0.082980 +RE_116 = 1.6500850478E-05 + progress = 0.036970 +RE_117 = 1.6053194098E-05 + progress = 0.027129 +RE_118 = 1.5579644920E-05 + progress = 0.029499 +RE_119 = 1.5465193577E-05 + progress = 0.007346 +RE_120 = 1.5235625342E-05 + progress = 0.014844 +RE_121 = 1.4784851127E-05 + progress = 0.029587 +RE_122 = 1.4724099472E-05 + progress = 0.004109 +RE_123 = 1.4589525165E-05 + progress = 0.009140 +RE_124 = 1.3910061347E-05 + progress = 0.046572 +RE_125 = 1.2573671086E-05 + progress = 0.096074 +RE_126 = 1.1572208614E-05 + progress = 0.079648 +RE_127 = 8.6850403486E-06 + progress = 0.249492 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 127 +Total number of matrix-vector products: 127 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.4825 +--Everything below is processor times-- +Total time: 0.4652 + Initialization time: 0.1354 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1279 + make particle: 0.0002 + Internal fields: 0.3293 + one solution: 0.3293 + matvec products: 0.3126 + incident beam: 0.0013 + init solver: 0.0034 + one iteration: 0.0020 + matvec products: 0.0019 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.74/CrossSec-Y new file mode 100644 index 00000000..3c0e74b0 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.070105509e-25 +Qext = 3.401916319e-29 +Cabs = 5.481455716e-25 +Qabs = 3.07201475e-29 +Cenh = 6.0701055086E-25 +Crad = 5.8864979236E-26 + +EELS and Cathodoluminescence + +Peels = 1.1687172202E-03 +Pcl = 1.1333660478E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.74/log new file mode 100644 index 00000000..0e7da9e5 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.74/log @@ -0,0 +1,140 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.74 -grid 16 -lambda 331.5085519347894 -m 0.17 0.83 ' +lambda: 331.5085519 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.17+0.83i +Dipoles/lambda: 35.3609 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.428389017 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-224.9823428+88.80703237i +x_0 = E_inc +RE_000 = 7.6812984326E-01 +RE_001 = 5.5104246019E-01 + progress = 0.282618 +RE_002 = 4.3290771453E-01 + progress = 0.214384 +RE_003 = 3.9664458622E-01 + progress = 0.083766 +RE_004 = 3.8096901955E-01 + progress = 0.039520 +RE_005 = 2.9417138255E-01 + progress = 0.227834 +RE_006 = 3.0035780217E-01 - progress =-0.021030 +RE_007 = 3.0941954000E-01 - progress =-0.030170 +RE_008 = 2.3645730397E-01 + progress = 0.235804 +RE_009 = 2.0004086910E-01 + progress = 0.154009 +RE_010 = 1.9483410875E-01 + progress = 0.026028 +RE_011 = 1.8276295113E-01 + progress = 0.061956 +RE_012 = 1.5058059826E-01 + progress = 0.176088 +RE_013 = 1.4437349225E-01 + progress = 0.041221 +RE_014 = 1.1906955694E-01 + progress = 0.175267 +RE_015 = 7.9853150648E-02 + progress = 0.329357 +RE_016 = 5.6110354698E-02 + progress = 0.297331 +RE_017 = 6.0169057680E-02 - progress =-0.072334 +RE_018 = 5.9269319286E-02 -+ progress = 0.014954 +RE_019 = 5.9829282164E-02 - progress =-0.009448 +RE_020 = 5.6638620205E-02 -+ progress = 0.053329 +RE_021 = 4.6185431279E-02 + progress = 0.184559 +RE_022 = 4.2839895503E-02 + progress = 0.072437 +RE_023 = 3.8233045260E-02 + progress = 0.107536 +RE_024 = 3.7660071373E-02 + progress = 0.014986 +RE_025 = 3.4062875692E-02 + progress = 0.095517 +RE_026 = 3.0243260475E-02 + progress = 0.112134 +RE_027 = 2.7501188993E-02 + progress = 0.090667 +RE_028 = 2.6525787371E-02 + progress = 0.035468 +RE_029 = 1.7018683794E-02 + progress = 0.358410 +RE_030 = 1.6862421699E-02 + progress = 0.009182 +RE_031 = 1.3693033780E-02 + progress = 0.187956 +RE_032 = 9.9150786047E-03 + progress = 0.275903 +RE_033 = 5.0875536039E-03 + progress = 0.486887 +RE_034 = 4.8154355120E-03 + progress = 0.053487 +RE_035 = 4.0732809478E-03 + progress = 0.154120 +RE_036 = 2.9284579922E-03 + progress = 0.281057 +RE_037 = 2.9137487186E-03 + progress = 0.005023 +RE_038 = 2.0256247486E-03 + progress = 0.304805 +RE_039 = 2.0767908558E-03 - progress =-0.025259 +RE_040 = 2.1824562513E-03 - progress =-0.050879 +RE_041 = 2.2794709602E-03 - progress =-0.044452 +RE_042 = 2.2818324415E-03 - progress =-0.001036 +RE_043 = 1.5204279862E-03 + progress = 0.333681 +RE_044 = 1.3986887481E-03 + progress = 0.080069 +RE_045 = 8.0354775672E-04 + progress = 0.425499 +RE_046 = 7.5488899823E-04 + progress = 0.060555 +RE_047 = 5.1577598797E-04 + progress = 0.316753 +RE_048 = 4.7417799163E-04 + progress = 0.080651 +RE_049 = 4.0257284577E-04 + progress = 0.151009 +RE_050 = 3.9417268825E-04 + progress = 0.020866 +RE_051 = 3.0736717507E-04 + progress = 0.220222 +RE_052 = 2.2280309031E-04 + progress = 0.275124 +RE_053 = 2.1333354983E-04 + progress = 0.042502 +RE_054 = 1.7681543766E-04 + progress = 0.171178 +RE_055 = 1.4644682551E-04 + progress = 0.171753 +RE_056 = 1.4135427820E-04 + progress = 0.034774 +RE_057 = 1.3649429670E-04 + progress = 0.034382 +RE_058 = 1.0104874935E-04 + progress = 0.259685 +RE_059 = 6.5982048061E-05 + progress = 0.347028 +RE_060 = 6.7290712769E-05 - progress =-0.019834 +RE_061 = 5.5227869400E-05 + progress = 0.179265 +RE_062 = 4.9364802511E-05 + progress = 0.106161 +RE_063 = 4.4753026718E-05 + progress = 0.093422 +RE_064 = 4.5559859965E-05 - progress =-0.018029 +RE_065 = 3.5246756675E-05 + progress = 0.226364 +RE_066 = 3.2611879609E-05 + progress = 0.074755 +RE_067 = 2.7736291457E-05 + progress = 0.149503 +RE_068 = 2.6118782500E-05 + progress = 0.058317 +RE_069 = 2.2592865640E-05 + progress = 0.134995 +RE_070 = 2.0267881430E-05 + progress = 0.102908 +RE_071 = 1.3391622451E-05 + progress = 0.339269 +RE_072 = 1.2591525943E-05 + progress = 0.059746 +RE_073 = 1.0377080585E-05 + progress = 0.175868 +RE_074 = 1.0790032979E-05 - progress =-0.039795 +RE_075 = 1.0266454216E-05 + progress = 0.048524 +RE_076 = 1.0167555260E-05 + progress = 0.009633 +RE_077 = 8.6163478852E-06 + progress = 0.152564 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 77 +Total number of matrix-vector products: 78 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.3524 +--Everything below is processor times-- +Total time: 0.3473 + Initialization time: 0.1044 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.0972 + make particle: 0.0002 + Internal fields: 0.2421 + one solution: 0.2421 + matvec products: 0.2296 + incident beam: 0.0013 + init solver: 0.0030 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.87/CrossSec-Y new file mode 100644 index 00000000..d1f1cb46 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.87/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.930390016e-25 +Qext = 1.081863452e-29 +Cabs = 1.866196099e-25 +Qabs = 1.045886757e-29 +Cenh = 1.9303900157E-25 +Crad = 6.4193916730E-27 + +EELS and Cathodoluminescence + +Peels = 3.5918558832E-04 +Pcl = 1.1944492853E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.87/log new file mode 100644 index 00000000..9c46e319 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.87/log @@ -0,0 +1,72 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.87 -grid 16 -lambda 320.3726057457655 -m 0.81 0.39 ' +lambda: 320.3726057 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 0.81+0.39i +Dipoles/lambda: 34.1731 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.478038903 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:-24.8589861+55.90532617i +x_0 = E_inc +RE_000 = 1.9689407786E-01 +RE_001 = 8.2911128044E-02 + progress = 0.578905 +RE_002 = 1.5571122632E-02 + progress = 0.812195 +RE_003 = 6.5648135366E-03 + progress = 0.578398 +RE_004 = 2.9120932966E-03 + progress = 0.556409 +RE_005 = 5.9844549893E-04 + progress = 0.794496 +RE_006 = 1.4824058444E-04 + progress = 0.752291 +RE_007 = 1.9115111009E-04 - progress =-0.289465 +RE_008 = 2.9934053157E-05 + progress = 0.843401 +RE_009 = 3.5785562600E-06 + progress = 0.880452 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 9 +Total number of matrix-vector products: 10 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1219 +--Everything below is processor times-- +Total time: 0.1189 + Initialization time: 0.0882 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.0809 + make particle: 0.0002 + Internal fields: 0.0299 + one solution: 0.0299 + matvec products: 0.0270 + incident beam: 0.0013 + init solver: 0.0031 + one iteration: 0.0024 + matvec products: 0.0022 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.99/CrossSec-Y new file mode 100644 index 00000000..4e470261 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.99/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.539173338e-25 +Qext = 1.423048612e-29 +Cabs = 2.423569667e-25 +Qabs = 1.358259949e-29 +Cenh = 2.5391733379E-25 +Crad = 1.1560367113E-26 + +EELS and Cathodoluminescence + +Peels = 4.5825188377E-04 +Pcl = 2.0863325584E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.99/log new file mode 100644 index 00000000..1660cd2f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.99/log @@ -0,0 +1,74 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.99 -grid 16 -lambda 310.737339407547 -m 1.13 0.62 ' +lambda: 310.7373394 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 1.13+0.62i +Dipoles/lambda: 33.1453 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.523869566 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:31.46648227+80.047863i +x_0 = E_inc +RE_000 = 2.7989213832E-01 +RE_001 = 1.5719773037E-01 + progress = 0.438363 +RE_002 = 4.2382108532E-02 + progress = 0.730390 +RE_003 = 2.3602053506E-02 + progress = 0.443113 +RE_004 = 1.4689388430E-02 + progress = 0.377622 +RE_005 = 3.7702263248E-03 + progress = 0.743337 +RE_006 = 1.2807259996E-03 + progress = 0.660305 +RE_007 = 1.4303941961E-03 - progress =-0.116862 +RE_008 = 4.6225125200E-04 + progress = 0.676836 +RE_009 = 5.0759495713E-05 + progress = 0.890191 +RE_010 = 2.2136201993E-05 + progress = 0.563900 +RE_011 = 8.3219865114E-06 + progress = 0.624055 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 11 +Total number of matrix-vector products: 12 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1741 +--Everything below is processor times-- +Total time: 0.1687 + Initialization time: 0.1353 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.1278 + make particle: 0.0002 + Internal fields: 0.0326 + one solution: 0.0326 + matvec products: 0.0292 + incident beam: 0.0017 + init solver: 0.0034 + one iteration: 0.0032 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.12/CrossSec-Y new file mode 100644 index 00000000..950a0763 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.145172708e-25 +Qext = 1.762673539e-29 +Cabs = 2.916781844e-25 +Qabs = 1.634674676e-29 +Cenh = 3.1451727077E-25 +Crad = 2.2839086401E-26 + +EELS and Cathodoluminescence + +Peels = 5.4970803849E-04 +Pcl = 3.9917774167E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.12/log new file mode 100644 index 00000000..8b8f7be2 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.12/log @@ -0,0 +1,80 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.12 -grid 16 -lambda 300.9325204456584 -m 1.34 0.96 ' +lambda: 300.9325204 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 1.34+0.96i +Dipoles/lambda: 32.0995 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.573519452 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:82.72270046+102.0407461i +x_0 = E_inc +RE_000 = 4.3219800267E-01 +RE_001 = 3.0980781299E-01 + progress = 0.283181 +RE_002 = 1.3317391245E-01 + progress = 0.570140 +RE_003 = 9.3575642506E-02 + progress = 0.297343 +RE_004 = 7.4727091619E-02 + progress = 0.201426 +RE_005 = 3.3988605808E-02 + progress = 0.545164 +RE_006 = 1.7576051055E-02 + progress = 0.482884 +RE_007 = 1.7918510237E-02 - progress =-0.019484 +RE_008 = 1.3087518317E-02 + progress = 0.269609 +RE_009 = 1.7816710764E-03 + progress = 0.863865 +RE_010 = 1.1206022504E-03 + progress = 0.371039 +RE_011 = 5.5971493567E-04 + progress = 0.500523 +RE_012 = 3.3095770496E-04 + progress = 0.408703 +RE_013 = 2.0650166308E-04 + progress = 0.376048 +RE_014 = 6.0014703481E-05 + progress = 0.709374 +RE_015 = 4.5850417430E-05 + progress = 0.236014 +RE_016 = 3.1949741677E-05 + progress = 0.303174 +RE_017 = 8.0163004337E-06 + progress = 0.749097 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 17 +Total number of matrix-vector products: 18 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1847 +--Everything below is processor times-- +Total time: 0.1808 + Initialization time: 0.1199 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1126 + make particle: 0.0002 + Internal fields: 0.0601 + one solution: 0.0601 + matvec products: 0.0550 + incident beam: 0.0018 + init solver: 0.0036 + one iteration: 0.0033 + matvec products: 0.0031 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.24/CrossSec-Y new file mode 100644 index 00000000..fa3aa608 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.24/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.352490892e-25 +Qext = 1.878862478e-29 +Cabs = 3.069283384e-25 +Qabs = 1.720142297e-29 +Cenh = 3.3524908918E-25 +Crad = 2.8320750824E-26 + +EELS and Cathodoluminescence + +Peels = 5.6935947902E-04 +Pcl = 4.8097633834E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.24/log new file mode 100644 index 00000000..0aa320ec --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.24/log @@ -0,0 +1,84 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.24 -grid 16 -lambda 292.4155623198378 -m 1.39 1.16 ' +lambda: 292.4155623 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 1.39+1.16i +Dipoles/lambda: 31.191 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.619350116 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:107.3924241+111.3588011i +x_0 = E_inc +RE_000 = 5.1376358425E-01 +RE_001 = 4.0132160322E-01 + progress = 0.218859 +RE_002 = 2.0332061487E-01 + progress = 0.493372 +RE_003 = 1.4966312353E-01 + progress = 0.263906 +RE_004 = 1.2869631493E-01 + progress = 0.140093 +RE_005 = 7.0433688813E-02 + progress = 0.452714 +RE_006 = 4.1688888573E-02 + progress = 0.408112 +RE_007 = 4.0996936519E-02 + progress = 0.016598 +RE_008 = 3.0945949536E-02 + progress = 0.245164 +RE_009 = 6.5194198414E-03 + progress = 0.789329 +RE_010 = 5.0147671373E-03 + progress = 0.230795 +RE_011 = 2.4365820377E-03 + progress = 0.514119 +RE_012 = 1.7386930445E-03 + progress = 0.286421 +RE_013 = 1.2094289766E-03 + progress = 0.304403 +RE_014 = 4.8563306820E-04 + progress = 0.598461 +RE_015 = 3.8073175023E-04 + progress = 0.216009 +RE_016 = 2.7507107345E-04 + progress = 0.277520 +RE_017 = 7.7520120442E-05 + progress = 0.718181 +RE_018 = 5.5070792252E-05 + progress = 0.289594 +RE_019 = 3.2050445486E-05 + progress = 0.418014 +RE_020 = 1.5234531377E-05 + progress = 0.524670 +RE_021 = 8.1312428945E-06 + progress = 0.466262 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 21 +Total number of matrix-vector products: 22 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1978 +--Everything below is processor times-- +Total time: 0.1942 + Initialization time: 0.1220 + init interaction: 0.0000 + init Dmatrix: 0.0063 + FFT setup: 0.1149 + make particle: 0.0002 + Internal fields: 0.0716 + one solution: 0.0716 + matvec products: 0.0666 + incident beam: 0.0017 + init solver: 0.0033 + one iteration: 0.0028 + matvec products: 0.0027 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.36/CrossSec-Y new file mode 100644 index 00000000..0246995f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.36/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.345121792e-25 +Qext = 1.874732556e-29 +Cabs = 3.045617996e-25 +Qabs = 1.70687932e-29 +Cenh = 3.3451217916E-25 +Crad = 2.9950379606E-26 + +EELS and Cathodoluminescence + +Peels = 5.5247197244E-04 +Pcl = 4.9465300001E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.36/log new file mode 100644 index 00000000..3c3a4891 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.36/log @@ -0,0 +1,86 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.36 -grid 16 -lambda 284.36742757709 -m 1.41 1.26 ' +lambda: 284.3674276 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 1.41+1.26i +Dipoles/lambda: 30.3325 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.665180779 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:119.6683584+114.0355759i +x_0 = E_inc +RE_000 = 5.5366614263E-01 +RE_001 = 4.5547294077E-01 + progress = 0.177351 +RE_002 = 2.4642839484E-01 + progress = 0.458962 +RE_003 = 1.8361655666E-01 + progress = 0.254889 +RE_004 = 1.6382193808E-01 + progress = 0.107804 +RE_005 = 9.4271810795E-02 + progress = 0.424547 +RE_006 = 5.7991924986E-02 + progress = 0.384843 +RE_007 = 5.4620195684E-02 + progress = 0.058141 +RE_008 = 3.5442630221E-02 + progress = 0.351108 +RE_009 = 1.1925192823E-02 + progress = 0.663535 +RE_010 = 9.9058144104E-03 + progress = 0.169337 +RE_011 = 4.1677475065E-03 + progress = 0.579263 +RE_012 = 3.3999956113E-03 + progress = 0.184213 +RE_013 = 2.5721296386E-03 + progress = 0.243490 +RE_014 = 1.3374640424E-03 + progress = 0.480017 +RE_015 = 1.0040531128E-03 + progress = 0.249286 +RE_016 = 6.6044672678E-04 + progress = 0.342219 +RE_017 = 2.1302687461E-04 + progress = 0.677450 +RE_018 = 1.6987566977E-04 + progress = 0.202562 +RE_019 = 8.8125058553E-05 + progress = 0.481238 +RE_020 = 4.6703888961E-05 + progress = 0.470027 +RE_021 = 2.6130351585E-05 + progress = 0.440510 +RE_022 = 1.1928701179E-05 + progress = 0.543493 +RE_023 = 7.3083268077E-06 + progress = 0.387333 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 23 +Total number of matrix-vector products: 24 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.2149 +--Everything below is processor times-- +Total time: 0.2079 + Initialization time: 0.1323 + init interaction: 0.0000 + init Dmatrix: 0.0068 + FFT setup: 0.1248 + make particle: 0.0002 + Internal fields: 0.0747 + one solution: 0.0747 + matvec products: 0.0684 + incident beam: 0.0018 + init solver: 0.0025 + one iteration: 0.0046 + matvec products: 0.0045 + Scattered fields: 0.0000 + Other sc.quantities: 0.0005 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.49/CrossSec-Y new file mode 100644 index 00000000..cff0b673 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.49/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.295764752e-25 +Qext = 1.847071007e-29 +Cabs = 2.994699476e-25 +Qabs = 1.678342659e-29 +Cenh = 3.2957647517E-25 +Crad = 3.0106527533E-26 + +EELS and Cathodoluminescence + +Peels = 5.2856045668E-04 +Pcl = 4.8283543096E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.49/log new file mode 100644 index 00000000..3d9e84cd --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.49/log @@ -0,0 +1,88 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.49 -grid 16 -lambda 276.1340722129426 -m 1.41 1.33 ' +lambda: 276.1340722 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 1.41+1.33i +Dipoles/lambda: 29.4543 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.714830665 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:127.7528751+116.5413314i +x_0 = E_inc +RE_000 = 5.8415706416E-01 +RE_001 = 5.0306483550E-01 + progress = 0.138819 +RE_002 = 2.8355177705E-01 + progress = 0.436351 +RE_003 = 2.1182153186E-01 + progress = 0.252971 +RE_004 = 1.9466224130E-01 + progress = 0.081008 +RE_005 = 1.1392531472E-01 + progress = 0.414754 +RE_006 = 7.0290920040E-02 + progress = 0.383009 +RE_007 = 6.2743078176E-02 + progress = 0.107380 +RE_008 = 3.7841492063E-02 + progress = 0.396882 +RE_009 = 1.8830338214E-02 + progress = 0.502389 +RE_010 = 1.3310837289E-02 + progress = 0.293117 +RE_011 = 6.1917981236E-03 + progress = 0.534830 +RE_012 = 5.2925819548E-03 + progress = 0.145227 +RE_013 = 4.0098329799E-03 + progress = 0.242367 +RE_014 = 2.7494675643E-03 + progress = 0.314319 +RE_015 = 1.9121655671E-03 + progress = 0.304532 +RE_016 = 1.1088054513E-03 + progress = 0.420131 +RE_017 = 4.4530833465E-04 + progress = 0.598389 +RE_018 = 3.5464757058E-04 + progress = 0.203591 +RE_019 = 1.7315833240E-04 + progress = 0.511745 +RE_020 = 9.8937088515E-05 + progress = 0.428632 +RE_021 = 5.4594209109E-05 + progress = 0.448193 +RE_022 = 2.9127326262E-05 + progress = 0.466476 +RE_023 = 1.8011314951E-05 + progress = 0.381635 +RE_024 = 1.1454255009E-05 + progress = 0.364052 +RE_025 = 7.0401421785E-06 + progress = 0.385369 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 25 +Total number of matrix-vector products: 26 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.2088 +--Everything below is processor times-- +Total time: 0.2048 + Initialization time: 0.1190 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1116 + make particle: 0.0002 + Internal fields: 0.0850 + one solution: 0.0850 + matvec products: 0.0794 + incident beam: 0.0018 + init solver: 0.0035 + one iteration: 0.0034 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.61/CrossSec-Y new file mode 100644 index 00000000..dc026b86 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.61/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.268266074e-25 +Qext = 1.83165971e-29 +Cabs = 2.974680826e-25 +Qabs = 1.667123451e-29 +Cenh = 3.2682660743E-25 +Crad = 2.9358524861E-26 + +EELS and Cathodoluminescence + +Peels = 5.1050651148E-04 +Pcl = 4.5858316821E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.61/log new file mode 100644 index 00000000..9fb3239f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.61/log @@ -0,0 +1,89 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.61 -grid 16 -lambda 268.9462004850569 -m 1.38 1.37 ' +lambda: 268.9462005 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 1.38+1.37i +Dipoles/lambda: 28.6876 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.760661329 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:131.7121486+121.2171585i +x_0 = E_inc +RE_000 = 6.0910301836E-01 +RE_001 = 5.4449746678E-01 + progress = 0.106067 +RE_002 = 3.1394066536E-01 + progress = 0.423430 +RE_003 = 2.3371462044E-01 + progress = 0.255545 +RE_004 = 2.1998423016E-01 + progress = 0.058749 +RE_005 = 1.2820963512E-01 + progress = 0.417187 +RE_006 = 7.7583600841E-02 + progress = 0.394869 +RE_007 = 6.6124122112E-02 + progress = 0.147705 +RE_008 = 4.2306309411E-02 + progress = 0.360199 +RE_009 = 2.5385314525E-02 + progress = 0.399964 +RE_010 = 1.4426278420E-02 + progress = 0.431708 +RE_011 = 8.7849873160E-03 + progress = 0.391043 +RE_012 = 7.2217662647E-03 + progress = 0.177942 +RE_013 = 4.5256121246E-03 + progress = 0.373337 +RE_014 = 3.9976341369E-03 + progress = 0.116664 +RE_015 = 2.6956588514E-03 + progress = 0.325686 +RE_016 = 1.4452016217E-03 + progress = 0.463878 +RE_017 = 7.3357137666E-04 + progress = 0.492409 +RE_018 = 5.4807051200E-04 + progress = 0.252874 +RE_019 = 2.6662726273E-04 + progress = 0.513516 +RE_020 = 1.5754043123E-04 + progress = 0.409136 +RE_021 = 8.2165707606E-05 + progress = 0.478447 +RE_022 = 4.8361343581E-05 + progress = 0.411417 +RE_023 = 3.0641281073E-05 + progress = 0.366410 +RE_024 = 2.0948126054E-05 + progress = 0.316343 +RE_025 = 1.2617605818E-05 + progress = 0.397674 +RE_026 = 5.4736833574E-06 + progress = 0.566187 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 26 +Total number of matrix-vector products: 27 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.2349 +--Everything below is processor times-- +Total time: 0.2265 + Initialization time: 0.1395 + init interaction: 0.0000 + init Dmatrix: 0.0066 + FFT setup: 0.1323 + make particle: 0.0002 + Internal fields: 0.0862 + one solution: 0.0862 + matvec products: 0.0804 + incident beam: 0.0018 + init solver: 0.0033 + one iteration: 0.0044 + matvec products: 0.0043 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.74/CrossSec-Y new file mode 100644 index 00000000..d1639938 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.207287066e-25 +Qext = 1.797484771e-29 +Cabs = 2.928264031e-25 +Qabs = 1.641109727e-29 +Cenh = 3.2072870661E-25 +Crad = 2.7902303528E-26 + +EELS and Cathodoluminescence + +Peels = 4.8724152817E-04 +Pcl = 4.2388351060E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.74/log new file mode 100644 index 00000000..b69e96f2 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.74/log @@ -0,0 +1,89 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.74 -grid 16 -lambda 261.57003886837816 -m 1.35 1.39 ' +lambda: 261.5700389 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 1.35+1.39i +Dipoles/lambda: 27.9008 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.810311214 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:133.5347182+125.4204196i +x_0 = E_inc +RE_000 = 6.2795707588E-01 +RE_001 = 5.8366407092E-01 + progress = 0.070535 +RE_002 = 3.4005560330E-01 + progress = 0.417378 +RE_003 = 2.5185477598E-01 + progress = 0.259372 +RE_004 = 2.4240547189E-01 + progress = 0.037519 +RE_005 = 1.3950468804E-01 + progress = 0.424499 +RE_006 = 8.1735464117E-02 + progress = 0.414102 +RE_007 = 6.7564327449E-02 + progress = 0.173378 +RE_008 = 4.7407155417E-02 + progress = 0.298340 +RE_009 = 3.1544976938E-02 + progress = 0.334595 +RE_010 = 1.5841605587E-02 + progress = 0.497809 +RE_011 = 1.2236295972E-02 + progress = 0.227585 +RE_012 = 9.3460401095E-03 + progress = 0.236203 +RE_013 = 5.5291314179E-03 + progress = 0.408398 +RE_014 = 5.5219653155E-03 + progress = 0.001296 +RE_015 = 3.5292028809E-03 + progress = 0.360879 +RE_016 = 1.7234844729E-03 + progress = 0.511650 +RE_017 = 1.0707098776E-03 + progress = 0.378753 +RE_018 = 7.3213092742E-04 + progress = 0.316219 +RE_019 = 3.5237569525E-04 + progress = 0.518699 +RE_020 = 2.1598882638E-04 + progress = 0.387050 +RE_021 = 1.0754405359E-04 + progress = 0.502085 +RE_022 = 6.2476955988E-05 + progress = 0.419057 +RE_023 = 4.0084083553E-05 + progress = 0.358418 +RE_024 = 2.9174104425E-05 + progress = 0.272177 +RE_025 = 1.7988490375E-05 + progress = 0.383409 +RE_026 = 9.2612644296E-06 + progress = 0.485156 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 26 +Total number of matrix-vector products: 27 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.2302 +--Everything below is processor times-- +Total time: 0.2213 + Initialization time: 0.1331 + init interaction: 0.0000 + init Dmatrix: 0.0065 + FFT setup: 0.1258 + make particle: 0.0002 + Internal fields: 0.0873 + one solution: 0.0873 + matvec products: 0.0813 + incident beam: 0.0019 + init solver: 0.0034 + one iteration: 0.0031 + matvec products: 0.0030 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.86/CrossSec-Y new file mode 100644 index 00000000..50aad87f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.86/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.120599316e-25 +Qext = 1.748901683e-29 +Cabs = 2.859038008e-25 +Qabs = 1.60231285e-29 +Cenh = 3.1205993162E-25 +Crad = 2.6156130788E-26 + +EELS and Cathodoluminescence + +Peels = 4.6236669660E-04 +Pcl = 3.8754490927E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.86/log new file mode 100644 index 00000000..0b764a27 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.86/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.86 -grid 16 -lambda 255.11151939014658 -m 1.33 1.39 ' +lambda: 255.1115194 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 1.33+1.39i +Dipoles/lambda: 27.2119 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.856141878 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:133.1146627+128.0135886i +x_0 = E_inc +RE_000 = 6.3702738500E-01 +RE_001 = 6.1378134836E-01 + progress = 0.036491 +RE_002 = 3.5697023138E-01 + progress = 0.418408 +RE_003 = 2.6284695986E-01 + progress = 0.263673 +RE_004 = 2.5768606760E-01 + progress = 0.019635 +RE_005 = 1.4578082043E-01 + progress = 0.434270 +RE_006 = 8.3215333825E-02 + progress = 0.429175 +RE_007 = 6.8316467855E-02 + progress = 0.179040 +RE_008 = 5.0643987874E-02 + progress = 0.258686 +RE_009 = 3.5630672163E-02 + progress = 0.296448 +RE_010 = 1.7640943902E-02 + progress = 0.504894 +RE_011 = 1.4455733711E-02 + progress = 0.180558 +RE_012 = 1.1238089358E-02 + progress = 0.222586 +RE_013 = 7.4162879204E-03 + progress = 0.340076 +RE_014 = 7.3809061673E-03 + progress = 0.004771 +RE_015 = 3.9920908142E-03 + progress = 0.459133 +RE_016 = 1.8330921953E-03 + progress = 0.540819 +RE_017 = 1.2879993923E-03 + progress = 0.297362 +RE_018 = 8.1296298926E-04 + progress = 0.368817 +RE_019 = 3.8988546043E-04 + progress = 0.520414 +RE_020 = 2.4857557733E-04 + progress = 0.362439 +RE_021 = 1.2315855226E-04 + progress = 0.504543 +RE_022 = 6.8047721757E-05 + progress = 0.447479 +RE_023 = 4.2422380913E-05 + progress = 0.376579 +RE_024 = 3.2058370056E-05 + progress = 0.244305 +RE_025 = 1.9794269922E-05 + progress = 0.382555 +RE_026 = 1.2530596337E-05 + progress = 0.366958 +RE_027 = 7.4055786762E-06 + progress = 0.409000 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.2390 +--Everything below is processor times-- +Total time: 0.2240 + Initialization time: 0.1260 + init interaction: 0.0000 + init Dmatrix: 0.0095 + FFT setup: 0.1158 + make particle: 0.0002 + Internal fields: 0.0971 + one solution: 0.0971 + matvec products: 0.0906 + incident beam: 0.0018 + init solver: 0.0034 + one iteration: 0.0035 + matvec products: 0.0034 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.98/CrossSec-Y new file mode 100644 index 00000000..25231caf --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.98/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.037304962e-25 +Qext = 1.702220382e-29 +Cabs = 2.791991441e-25 +Qabs = 1.564737423e-29 +Cenh = 3.0373049616E-25 +Crad = 2.4531352013E-26 + +EELS and Cathodoluminescence + +Peels = 4.3918132257E-04 +Pcl = 3.5471287070E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.98/log new file mode 100644 index 00000000..b551c3f2 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.98/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.98 -grid 16 -lambda 248.96425386267316 -m 1.31 1.39 ' +lambda: 248.9642539 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 1.31+1.39i +Dipoles/lambda: 26.5562 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.901972542 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:132.6920743+130.683i +x_0 = E_inc +RE_000 = 6.4620102103E-01 +RE_001 = 6.4578856971E-01 + progress = 0.000638 +RE_002 = 3.7433691383E-01 + progress = 0.420341 +RE_003 = 2.7420427561E-01 + progress = 0.267493 +RE_004 = 2.7353226253E-01 + progress = 0.002451 +RE_005 = 1.5280048854E-01 + progress = 0.441380 +RE_006 = 8.7068222524E-02 + progress = 0.430184 +RE_007 = 7.1872242992E-02 + progress = 0.174530 +RE_008 = 5.3547121231E-02 + progress = 0.254968 +RE_009 = 3.9230305727E-02 + progress = 0.267369 +RE_010 = 2.0479115411E-02 + progress = 0.477977 +RE_011 = 1.5895696898E-02 + progress = 0.223809 +RE_012 = 1.3355534238E-02 + progress = 0.159802 +RE_013 = 9.8615723724E-03 + progress = 0.261612 +RE_014 = 9.5903120290E-03 + progress = 0.027507 +RE_015 = 4.4062760912E-03 + progress = 0.540549 +RE_016 = 2.0058876408E-03 + progress = 0.544766 +RE_017 = 1.5090356088E-03 + progress = 0.247697 +RE_018 = 8.9496697928E-04 + progress = 0.406928 +RE_019 = 4.3330061335E-04 + progress = 0.515847 +RE_020 = 2.8321870144E-04 + progress = 0.346369 +RE_021 = 1.4595767581E-04 + progress = 0.484647 +RE_022 = 7.9382295964E-05 + progress = 0.456128 +RE_023 = 5.0469173629E-05 + progress = 0.364226 +RE_024 = 3.6840982767E-05 + progress = 0.270030 +RE_025 = 2.3168719737E-05 + progress = 0.371116 +RE_026 = 1.6715950852E-05 + progress = 0.278512 +RE_027 = 9.6505649301E-06 + progress = 0.422673 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.2132 +--Everything below is processor times-- +Total time: 0.2069 + Initialization time: 0.1119 + init interaction: 0.0000 + init Dmatrix: 0.0067 + FFT setup: 0.1044 + make particle: 0.0002 + Internal fields: 0.0940 + one solution: 0.0940 + matvec products: 0.0875 + incident beam: 0.0018 + init solver: 0.0035 + one iteration: 0.0035 + matvec products: 0.0033 + Scattered fields: 0.0000 + Other sc.quantities: 0.0006 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/5.11/CrossSec-Y new file mode 100644 index 00000000..0130af86 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/5.11/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.920010858e-25 +Qext = 1.636484337e-29 +Cabs = 2.693231715e-25 +Qabs = 1.509388743e-29 +Cenh = 2.9200108582E-25 +Crad = 2.2677914339E-26 + +EELS and Cathodoluminescence + +Peels = 4.1147965938E-04 +Pcl = 3.1957074549E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/5.11/log new file mode 100644 index 00000000..daf97fc0 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/16/5.11/log @@ -0,0 +1,91 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/5.11 -grid 16 -lambda 242.63052529082435 -m 1.3 1.38 ' +lambda: 242.6305253 +shape: sphere; diameter:150 +box dimensions: 16x16x16 +refractive index: 1.3+1.38i +Dipoles/lambda: 25.8806 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 2176 +Volume-equivalent size parameter: 1.951622427 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 32x32x32 +Memory usage for MatVec matrices: 1.3 MB +Total memory usage: 2.2 MB + +here we go, calc Y + +CoupleConstant:131.1057956+131.8245436i +x_0 = E_inc +RE_000 = 6.4897060982E-01 +RE_001 = 6.7513536771E-01 - progress =-0.040317 +RE_002 = 3.8704802387E-01 + progress = 0.426710 +RE_003 = 2.8181240442E-01 + progress = 0.271893 +RE_004 = 2.8603672122E-01 - progress =-0.014990 +RE_005 = 1.5737082421E-01 + progress = 0.449823 +RE_006 = 9.1415036624E-02 + progress = 0.419111 +RE_007 = 7.6165434223E-02 + progress = 0.166817 +RE_008 = 5.3678021794E-02 + progress = 0.295244 +RE_009 = 4.0232429968E-02 + progress = 0.250486 +RE_010 = 2.2448052103E-02 + progress = 0.442041 +RE_011 = 1.6873315812E-02 + progress = 0.248339 +RE_012 = 1.4955429588E-02 + progress = 0.113664 +RE_013 = 1.1830590521E-02 + progress = 0.208943 +RE_014 = 1.0898451811E-02 + progress = 0.078791 +RE_015 = 4.5008875775E-03 + progress = 0.587016 +RE_016 = 2.1074616989E-03 + progress = 0.531768 +RE_017 = 1.6378513068E-03 + progress = 0.222832 +RE_018 = 9.2295247946E-04 + progress = 0.436486 +RE_019 = 4.4700526035E-04 + progress = 0.515679 +RE_020 = 2.9481474690E-04 + progress = 0.340467 +RE_021 = 1.6523904236E-04 + progress = 0.439516 +RE_022 = 8.8319606514E-05 + progress = 0.465504 +RE_023 = 6.1197779353E-05 + progress = 0.307087 +RE_024 = 4.1295464327E-05 + progress = 0.325213 +RE_025 = 2.5789634694E-05 + progress = 0.375485 +RE_026 = 1.7356725499E-05 + progress = 0.326988 +RE_027 = 1.0234598937E-05 + progress = 0.410338 +RE_028 = 6.7104280503E-06 + progress = 0.344339 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 28 +Total number of matrix-vector products: 29 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.2299 +--Everything below is processor times-- +Total time: 0.2245 + Initialization time: 0.1356 + init interaction: 0.0000 + init Dmatrix: 0.0044 + FFT setup: 0.1304 + make particle: 0.0002 + Internal fields: 0.0881 + one solution: 0.0881 + matvec products: 0.0819 + incident beam: 0.0018 + init solver: 0.0034 + one iteration: 0.0033 + matvec products: 0.0032 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.0/CrossSec-Y new file mode 100644 index 00000000..853f0834 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.221901326e-25 +Qext = 1.296596308e-29 +Cabs = -1.343866422e-25 +Qabs = -7.842167523e-30 +Cenh = 2.2219013255E-25 +Crad = 3.5657677479E-25 + +EELS and Cathodoluminescence + +Peels = 5.3332055051E-04 +Pcl = 8.5588734137E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.0/log new file mode 100644 index 00000000..939c4762 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.0/log @@ -0,0 +1,99 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.0 -grid 4 -lambda 413.2806614120375 -m 0.05 2.28 ' +lambda: 413.2806614 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 0.05+2.28i +Dipoles/lambda: 11.0208 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.122845084 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:24347.27021+838.822661i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.8728094134E-01 + progress = 0.212719 +RE_002 = 7.7961834368E-01 + progress = 0.009733 +RE_003 = 7.9643416999E-01 - progress =-0.021569 +RE_004 = 7.3839250896E-01 + progress = 0.072877 +RE_005 = 7.0742600922E-01 + progress = 0.041938 +RE_006 = 6.6488649335E-01 + progress = 0.060133 +RE_007 = 6.3369481568E-01 + progress = 0.046913 +RE_008 = 5.2376958888E-01 + progress = 0.173467 +RE_009 = 4.8192889728E-01 + progress = 0.079884 +RE_010 = 4.6415141756E-01 + progress = 0.036888 +RE_011 = 4.6831416734E-01 - progress =-0.008969 +RE_012 = 4.4829856924E-01 + progress = 0.042740 +RE_013 = 3.8726279765E-01 + progress = 0.136150 +RE_014 = 3.6170967895E-01 + progress = 0.065984 +RE_015 = 3.3248339850E-01 + progress = 0.080800 +RE_016 = 3.0962656492E-01 + progress = 0.068746 +RE_017 = 3.0615685643E-01 + progress = 0.011206 +RE_018 = 3.0423245421E-01 + progress = 0.006286 +RE_019 = 2.9491523433E-01 + progress = 0.030625 +RE_020 = 2.8153435285E-01 + progress = 0.045372 +RE_021 = 2.3982739448E-01 + progress = 0.148142 +RE_022 = 8.8307823459E-02 + progress = 0.631786 +RE_023 = 8.8344556648E-02 - progress =-0.000416 +RE_024 = 8.6193163598E-02 + progress = 0.024352 +RE_025 = 7.3882195471E-02 + progress = 0.142830 +RE_026 = 6.6182063130E-02 + progress = 0.104222 +RE_027 = 6.7463726503E-02 - progress =-0.019366 +RE_028 = 3.9024596719E-02 + progress = 0.421547 +RE_029 = 2.2583762664E-02 + progress = 0.421294 +RE_030 = 1.7916403408E-02 + progress = 0.206669 +RE_031 = 1.7840021607E-02 + progress = 0.004263 +RE_032 = 5.9573945026E-03 + progress = 0.666066 +RE_033 = 6.7358605903E-04 + progress = 0.886933 +RE_034 = 7.0707759914E-04 - progress =-0.049721 +RE_035 = 2.2980207893E-05 + progress = 0.967500 +RE_036 = 9.9066754343E-06 + progress = 0.568904 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 36 +Total number of matrix-vector products: 36 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0163 +--Everything below is processor times-- +Total time: 0.0156 + Initialization time: 0.0129 + init interaction: 0.0000 + init Dmatrix: 0.0015 + FFT setup: 0.0107 + make particle: 0.0001 + Internal fields: 0.0019 + one solution: 0.0019 + matvec products: 0.0016 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.12/CrossSec-Y new file mode 100644 index 00000000..37eecd7c --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = -5.872440477e-25 +Qext = -3.426877941e-29 +Cabs = -1.910718892e-24 +Qabs = -1.115004988e-28 +Cenh = -5.8724404772E-25 +Crad = 1.3234748440E-24 + +EELS and Cathodoluminescence + +Peels = -1.3553418071E-03 +Pcl = 3.0545406015E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.12/log new file mode 100644 index 00000000..13430f16 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.12/log @@ -0,0 +1,97 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.12 -grid 4 -lambda 397.38525135772835 -m 0.05 2.07 ' +lambda: 397.3852514 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 0.05+2.07i +Dipoles/lambda: 10.5969 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.167758887 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:29001.99218+1488.523314i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.3042967747E-01 + progress = 0.169570 +RE_002 = 8.1247581649E-01 + progress = 0.021620 +RE_003 = 8.3178739259E-01 - progress =-0.023769 +RE_004 = 7.7414650185E-01 + progress = 0.069298 +RE_005 = 7.4557447891E-01 + progress = 0.036908 +RE_006 = 7.1608070633E-01 + progress = 0.039558 +RE_007 = 6.7966330495E-01 + progress = 0.050857 +RE_008 = 5.7896857980E-01 + progress = 0.148154 +RE_009 = 5.6134819856E-01 + progress = 0.030434 +RE_010 = 5.3076899349E-01 + progress = 0.054475 +RE_011 = 5.1847140760E-01 + progress = 0.023169 +RE_012 = 5.0108896387E-01 + progress = 0.033526 +RE_013 = 4.8783216846E-01 + progress = 0.026456 +RE_014 = 4.7731725770E-01 + progress = 0.021554 +RE_015 = 4.5503018629E-01 + progress = 0.046692 +RE_016 = 4.3628045451E-01 + progress = 0.041205 +RE_017 = 4.3624489364E-01 + progress = 0.000082 +RE_018 = 4.2605326474E-01 + progress = 0.023362 +RE_019 = 4.2104340445E-01 + progress = 0.011759 +RE_020 = 4.1484755065E-01 + progress = 0.014715 +RE_021 = 4.1315566540E-01 + progress = 0.004078 +RE_022 = 4.0742990177E-01 + progress = 0.013859 +RE_023 = 4.0693361461E-01 + progress = 0.001218 +RE_024 = 4.0670261183E-01 + progress = 0.000568 +RE_025 = 4.0300240907E-01 + progress = 0.009098 +RE_026 = 3.9768986401E-01 + progress = 0.013182 +RE_027 = 3.9460328980E-01 + progress = 0.007761 +RE_028 = 3.3285631188E-01 + progress = 0.156479 +RE_029 = 3.1515816150E-01 + progress = 0.053171 +RE_030 = 3.0478859262E-01 + progress = 0.032903 +RE_031 = 5.5584741325E-02 + progress = 0.817629 +RE_032 = 2.0721448279E-03 + progress = 0.962721 +RE_033 = 1.4608021899E-05 + progress = 0.992950 +RE_034 = 4.0639673634E-06 + progress = 0.721799 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 34 +Total number of matrix-vector products: 34 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0168 +--Everything below is processor times-- +Total time: 0.0155 + Initialization time: 0.0129 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0106 + make particle: 0.0001 + Internal fields: 0.0018 + one solution: 0.0018 + matvec products: 0.0014 + incident beam: 0.0000 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.25/CrossSec-Y new file mode 100644 index 00000000..1890ee26 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.055998794e-24 +Qext = 6.162308477e-29 +Cabs = -5.631589437e-25 +Qabs = -3.286328689e-29 +Cenh = 1.0559987940E-24 +Crad = 1.6191577377E-24 + +EELS and Cathodoluminescence + +Peels = 2.3397252753E-03 +Pcl = 3.5874892142E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.25/log new file mode 100644 index 00000000..d467e69f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.25/log @@ -0,0 +1,96 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.25 -grid 4 -lambda 381.4898413034192 -m 0.05 1.86 ' +lambda: 381.4898413 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 0.05+1.86i +Dipoles/lambda: 10.1731 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.216415508 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:38093.94009+3255.674687i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.7831418560E-01 + progress = 0.121686 +RE_002 = 8.5142662323E-01 + progress = 0.030613 +RE_003 = 8.7654739962E-01 - progress =-0.029504 +RE_004 = 8.2148945114E-01 + progress = 0.062812 +RE_005 = 8.0641431172E-01 + progress = 0.018351 +RE_006 = 7.9045458462E-01 + progress = 0.019791 +RE_007 = 7.5627375800E-01 + progress = 0.043242 +RE_008 = 6.9207664189E-01 + progress = 0.084886 +RE_009 = 6.6589790442E-01 + progress = 0.037826 +RE_010 = 6.2528427511E-01 + progress = 0.060991 +RE_011 = 6.1118108826E-01 + progress = 0.022555 +RE_012 = 6.0398681683E-01 + progress = 0.011771 +RE_013 = 6.0595182593E-01 - progress =-0.003253 +RE_014 = 6.1174807865E-01 - progress =-0.009566 +RE_015 = 6.0608819847E-01 -+ progress = 0.009252 +RE_016 = 6.0443415466E-01 -+ progress = 0.002729 +RE_017 = 6.0002770149E-01 + progress = 0.007290 +RE_018 = 5.9951897866E-01 + progress = 0.000848 +RE_019 = 5.9513486915E-01 + progress = 0.007313 +RE_020 = 5.9200568872E-01 + progress = 0.005258 +RE_021 = 5.6350944798E-01 + progress = 0.048135 +RE_022 = 5.2914960374E-01 + progress = 0.060975 +RE_023 = 5.0645097930E-01 + progress = 0.042896 +RE_024 = 5.0546866179E-01 + progress = 0.001940 +RE_025 = 5.0523110214E-01 + progress = 0.000470 +RE_026 = 5.0142059398E-01 + progress = 0.007542 +RE_027 = 4.6949650735E-01 + progress = 0.063667 +RE_028 = 3.4474594309E-01 + progress = 0.265711 +RE_029 = 3.1803581473E-01 + progress = 0.077478 +RE_030 = 2.6731365012E-01 + progress = 0.159486 +RE_031 = 2.5172669722E-02 + progress = 0.905831 +RE_032 = 1.0180896644E-03 + progress = 0.959556 +RE_033 = 7.9899311025E-06 + progress = 0.992152 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 33 +Total number of matrix-vector products: 33 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0158 +--Everything below is processor times-- +Total time: 0.0153 + Initialization time: 0.0130 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0107 + make particle: 0.0001 + Internal fields: 0.0017 + one solution: 0.0017 + matvec products: 0.0013 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.37/CrossSec-Y new file mode 100644 index 00000000..5fddd993 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.37/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 7.452485753e-25 +Qext = 4.348917479e-29 +Cabs = 1.147564155e-25 +Qabs = 6.696640525e-30 +Cenh = 7.4524857532E-25 +Crad = 6.3049215984E-25 + +EELS and Cathodoluminescence + +Peels = 1.5924142636E-03 +Pcl = 1.3472078199E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.37/log new file mode 100644 index 00000000..cfc3d010 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.37/log @@ -0,0 +1,96 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.37 -grid 4 -lambda 367.9056333044844 -m 0.07 1.66 ' +lambda: 367.9056333 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 0.07+1.66i +Dipoles/lambda: 9.81082 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.261329311 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:58500.06404+14212.91759i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.2422758207E-01 + progress = 0.075772 +RE_002 = 8.9163353250E-01 + progress = 0.035266 +RE_003 = 9.1889477600E-01 - progress =-0.030574 +RE_004 = 8.6162521419E-01 + progress = 0.062324 +RE_005 = 8.6901214889E-01 - progress =-0.008573 +RE_006 = 8.4414533251E-01 + progress = 0.028615 +RE_007 = 8.2539652143E-01 + progress = 0.022210 +RE_008 = 8.0523608507E-01 + progress = 0.024425 +RE_009 = 7.5148920627E-01 + progress = 0.066747 +RE_010 = 7.3048196216E-01 + progress = 0.027954 +RE_011 = 7.4546280569E-01 - progress =-0.020508 +RE_012 = 7.6594714513E-01 - progress =-0.027479 +RE_013 = 7.5471680581E-01 -+ progress = 0.014662 +RE_014 = 7.6898126901E-01 - progress =-0.018900 +RE_015 = 6.3647693217E-01 + progress = 0.172312 +RE_016 = 6.0804902153E-01 + progress = 0.044664 +RE_017 = 5.7472965870E-01 + progress = 0.054797 +RE_018 = 5.0922739122E-01 + progress = 0.113971 +RE_019 = 4.9896495709E-01 + progress = 0.020153 +RE_020 = 4.9560441434E-01 + progress = 0.006735 +RE_021 = 2.2368124472E-01 + progress = 0.548670 +RE_022 = 1.9970884691E-01 + progress = 0.107172 +RE_023 = 1.6935243047E-01 + progress = 0.152003 +RE_024 = 1.7163855161E-01 - progress =-0.013499 +RE_025 = 1.7514913038E-01 - progress =-0.020453 +RE_026 = 1.7440761430E-01 -+ progress = 0.004234 +RE_027 = 1.5613982980E-01 + progress = 0.104742 +RE_028 = 4.1073668278E-02 + progress = 0.736943 +RE_029 = 2.9620795443E-02 + progress = 0.278837 +RE_030 = 2.4169584112E-02 + progress = 0.184033 +RE_031 = 2.7587954775E-03 + progress = 0.885857 +RE_032 = 6.4768151796E-05 + progress = 0.976523 +RE_033 = 1.8049629406E-06 + progress = 0.972132 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 33 +Total number of matrix-vector products: 33 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0210 +--Everything below is processor times-- +Total time: 0.0198 + Initialization time: 0.0173 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0151 + make particle: 0.0001 + Internal fields: 0.0018 + one solution: 0.0018 + matvec products: 0.0015 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.5/CrossSec-Y new file mode 100644 index 00000000..42838153 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.474275331e-25 +Qext = 2.610975027e-29 +Cabs = 3.382441269e-25 +Qabs = 1.973832415e-29 +Cenh = 4.4742753309E-25 +Crad = 1.0918340621E-25 + +EELS and Cathodoluminescence + +Peels = 9.2053322152E-04 +Pcl = 2.2463291867E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.5/log new file mode 100644 index 00000000..5edec533 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.5/log @@ -0,0 +1,99 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.5 -grid 4 -lambda 354.24056692460357 -m 0.1 1.42 ' +lambda: 354.2405669 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 0.1+1.42i +Dipoles/lambda: 9.44642 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.309985931 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:15584.76621+132919.168i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.7790187359E-01 + progress = 0.022098 +RE_002 = 9.4497197388E-01 + progress = 0.033674 +RE_003 = 9.3831243900E-01 + progress = 0.007047 +RE_004 = 8.8109619836E-01 + progress = 0.060978 +RE_005 = 8.5908939762E-01 + progress = 0.024977 +RE_006 = 8.0355640837E-01 + progress = 0.064642 +RE_007 = 7.5963886525E-01 + progress = 0.054654 +RE_008 = 7.3679667944E-01 + progress = 0.030070 +RE_009 = 7.0456596873E-01 + progress = 0.043744 +RE_010 = 6.7501858648E-01 + progress = 0.041937 +RE_011 = 6.7249009162E-01 + progress = 0.003746 +RE_012 = 6.7224125162E-01 + progress = 0.000370 +RE_013 = 5.5713262242E-01 + progress = 0.171231 +RE_014 = 5.6357648264E-01 - progress =-0.011566 +RE_015 = 2.7360190601E-01 + progress = 0.514526 +RE_016 = 2.6598778971E-01 + progress = 0.027829 +RE_017 = 2.3769969390E-01 + progress = 0.106351 +RE_018 = 2.1283427247E-01 + progress = 0.104609 +RE_019 = 2.2244291453E-01 - progress =-0.045146 +RE_020 = 2.3146405749E-01 - progress =-0.040555 +RE_021 = 1.6300608637E-01 + progress = 0.295761 +RE_022 = 1.3839924789E-01 + progress = 0.150957 +RE_023 = 1.2986230721E-01 + progress = 0.061683 +RE_024 = 1.3037306261E-01 - progress =-0.003933 +RE_025 = 1.1857397086E-01 + progress = 0.090503 +RE_026 = 1.1176574224E-01 + progress = 0.057418 +RE_027 = 1.0821295533E-01 + progress = 0.031788 +RE_028 = 3.9066975516E-02 + progress = 0.638981 +RE_029 = 1.6775922867E-02 + progress = 0.570586 +RE_030 = 1.5025712763E-02 + progress = 0.104329 +RE_031 = 3.6860740006E-03 + progress = 0.754682 +RE_032 = 2.4132469584E-03 + progress = 0.345307 +RE_033 = 9.2611932667E-04 + progress = 0.616235 +RE_034 = 2.3613447769E-04 + progress = 0.745028 +RE_035 = 4.8854641346E-05 + progress = 0.793107 +RE_036 = 7.7340854868E-06 + progress = 0.841692 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 36 +Total number of matrix-vector products: 36 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0206 +--Everything below is processor times-- +Total time: 0.0194 + Initialization time: 0.0170 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0147 + make particle: 0.0001 + Internal fields: 0.0018 + one solution: 0.0018 + matvec products: 0.0015 + incident beam: 0.0000 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.62/CrossSec-Y new file mode 100644 index 00000000..445ace2f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.62/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 5.539070023e-25 +Qext = 3.232338744e-29 +Cabs = 4.805950465e-25 +Qabs = 2.804524916e-29 +Cenh = 5.5390700234E-25 +Crad = 7.3311955813E-26 + +EELS and Cathodoluminescence + +Peels = 1.1018261877E-03 +Pcl = 1.4583139850E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.62/log new file mode 100644 index 00000000..d44cefb6 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.62/log @@ -0,0 +1,100 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.62 -grid 4 -lambda 342.49778570058356 -m 0.14 1.14 ' +lambda: 342.4977857 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 0.14+1.14i +Dipoles/lambda: 9.13327 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.354899735 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:-31250.0474+19435.49042i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0357391439E+00 - progress =-0.035739 +RE_002 = 1.0194097705E+00 -+ progress = 0.015766 +RE_003 = 8.7061205829E-01 + progress = 0.145965 +RE_004 = 8.3885550592E-01 + progress = 0.036476 +RE_005 = 6.5630884866E-01 + progress = 0.217614 +RE_006 = 6.5175068426E-01 + progress = 0.006945 +RE_007 = 5.8139700021E-01 + progress = 0.107946 +RE_008 = 5.6550139189E-01 + progress = 0.027340 +RE_009 = 4.3865702943E-01 + progress = 0.224304 +RE_010 = 4.3588841376E-01 + progress = 0.006312 +RE_011 = 4.1680281836E-01 + progress = 0.043786 +RE_012 = 4.0611318129E-01 + progress = 0.025647 +RE_013 = 2.7891690155E-01 + progress = 0.313204 +RE_014 = 2.8669154982E-01 - progress =-0.027874 +RE_015 = 1.4383785212E-01 + progress = 0.498284 +RE_016 = 1.4056941310E-01 + progress = 0.022723 +RE_017 = 1.2100729247E-01 + progress = 0.139163 +RE_018 = 1.1107304247E-01 + progress = 0.082096 +RE_019 = 1.1071659414E-01 + progress = 0.003209 +RE_020 = 1.0016920864E-01 + progress = 0.095265 +RE_021 = 8.0169347459E-02 + progress = 0.199661 +RE_022 = 6.0233556978E-02 + progress = 0.248671 +RE_023 = 5.2590411758E-02 + progress = 0.126892 +RE_024 = 4.9796269940E-02 + progress = 0.053130 +RE_025 = 5.0736464222E-02 - progress =-0.018881 +RE_026 = 4.9982115193E-02 -+ progress = 0.014868 +RE_027 = 4.9699463080E-02 + progress = 0.005655 +RE_028 = 3.1647410379E-02 + progress = 0.363224 +RE_029 = 1.2014781999E-02 + progress = 0.620355 +RE_030 = 1.2535474005E-02 - progress =-0.043338 +RE_031 = 2.7251533839E-03 + progress = 0.782605 +RE_032 = 1.6160273958E-03 + progress = 0.406996 +RE_033 = 2.2524588549E-04 + progress = 0.860618 +RE_034 = 1.1203427923E-04 + progress = 0.502613 +RE_035 = 1.0766711421E-04 + progress = 0.038981 +RE_036 = 1.0190620362E-05 + progress = 0.905351 +RE_037 = 1.1652010876E-07 + progress = 0.988566 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 37 +Total number of matrix-vector products: 37 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0215 +--Everything below is processor times-- +Total time: 0.0198 + Initialization time: 0.0171 + init interaction: 0.0000 + init Dmatrix: 0.0026 + FFT setup: 0.0122 + make particle: 0.0002 + Internal fields: 0.0019 + one solution: 0.0019 + matvec products: 0.0016 + incident beam: 0.0000 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.74/CrossSec-Y new file mode 100644 index 00000000..b3b3c3f1 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.262096128e-25 +Qext = 3.654262511e-29 +Cabs = 5.48456964e-25 +Qabs = 3.200534904e-29 +Cenh = 6.2620961275E-25 +Crad = 7.7752648706E-26 + +EELS and Cathodoluminescence + +Peels = 1.2056824331E-03 +Pcl = 1.4970227343E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.74/log new file mode 100644 index 00000000..c38cae51 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.74/log @@ -0,0 +1,94 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.74 -grid 4 -lambda 331.5085519347894 -m 0.17 0.83 ' +lambda: 331.5085519 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 0.17+0.83i +Dipoles/lambda: 8.84023 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.399813538 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:-14398.86994+5683.650072i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0916983675E+00 - progress =-0.091698 +RE_002 = 1.1455265816E+00 - progress =-0.049307 +RE_003 = 8.2943581169E-01 + progress = 0.275935 +RE_004 = 8.4699471775E-01 - progress =-0.021170 +RE_005 = 6.6119573578E-01 + progress = 0.219363 +RE_006 = 5.8512830869E-01 + progress = 0.115045 +RE_007 = 5.7409469329E-01 + progress = 0.018857 +RE_008 = 5.5672906893E-01 + progress = 0.030249 +RE_009 = 4.7833390089E-01 + progress = 0.140814 +RE_010 = 3.9316128848E-01 + progress = 0.178061 +RE_011 = 3.3218646497E-01 + progress = 0.155089 +RE_012 = 3.3279174610E-01 - progress =-0.001822 +RE_013 = 1.1420325500E-01 + progress = 0.656833 +RE_014 = 1.1144484446E-01 + progress = 0.024154 +RE_015 = 7.1757466716E-02 + progress = 0.356117 +RE_016 = 5.1508397295E-02 + progress = 0.282188 +RE_017 = 3.7255363969E-02 + progress = 0.276713 +RE_018 = 3.5578397890E-02 + progress = 0.045013 +RE_019 = 3.5284863325E-02 + progress = 0.008250 +RE_020 = 2.0024930712E-02 + progress = 0.432478 +RE_021 = 1.4386709254E-02 + progress = 0.281560 +RE_022 = 6.8230072238E-03 + progress = 0.525742 +RE_023 = 4.5829961960E-03 + progress = 0.328303 +RE_024 = 3.8912941776E-03 + progress = 0.150928 +RE_025 = 1.5066848961E-03 + progress = 0.612806 +RE_026 = 1.1242412356E-03 + progress = 0.253831 +RE_027 = 7.1469814282E-04 + progress = 0.364284 +RE_028 = 2.0963904799E-04 + progress = 0.706675 +RE_029 = 6.1897675612E-05 + progress = 0.704742 +RE_030 = 3.4340108161E-05 + progress = 0.445212 +RE_031 = 2.9690470546E-06 + progress = 0.913540 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 31 +Total number of matrix-vector products: 31 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0175 +--Everything below is processor times-- +Total time: 0.0166 + Initialization time: 0.0143 + init interaction: 0.0000 + init Dmatrix: 0.0025 + FFT setup: 0.0102 + make particle: 0.0001 + Internal fields: 0.0016 + one solution: 0.0016 + matvec products: 0.0013 + incident beam: 0.0000 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.87/CrossSec-Y new file mode 100644 index 00000000..8b6aea19 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.87/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.657180009e-25 +Qext = 9.670517122e-30 +Cabs = 1.586896574e-25 +Qabs = 9.260376303e-30 +Cenh = 1.6571800092E-25 +Crad = 7.0283435572E-27 + +EELS and Cathodoluminescence + +Peels = 3.0834969706E-04 +Pcl = 1.3077563057E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.87/log new file mode 100644 index 00000000..c63fdb59 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.87/log @@ -0,0 +1,72 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.87 -grid 4 -lambda 320.3726057457655 -m 0.81 0.39 ' +lambda: 320.3726057 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 0.81+0.39i +Dipoles/lambda: 8.54327 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.448470158 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:-1590.97511+3577.940875i +x_0 = E_inc +RE_000 = 2.6041488386E-01 +RE_001 = 1.1683525742E-01 + progress = 0.551350 +RE_002 = 2.2566260865E-02 + progress = 0.806854 +RE_003 = 9.2790455404E-03 + progress = 0.588809 +RE_004 = 2.1969530338E-03 + progress = 0.763235 +RE_005 = 5.0862432086E-04 + progress = 0.768486 +RE_006 = 2.2794885807E-04 + progress = 0.551833 +RE_007 = 6.4476779458E-05 + progress = 0.717144 +RE_008 = 1.6051954541E-05 + progress = 0.751043 +RE_009 = 2.9896475000E-06 + progress = 0.813752 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 9 +Total number of matrix-vector products: 10 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0164 +--Everything below is processor times-- +Total time: 0.0158 + Initialization time: 0.0146 + init interaction: 0.0000 + init Dmatrix: 0.0024 + FFT setup: 0.0103 + make particle: 0.0002 + Internal fields: 0.0006 + one solution: 0.0006 + matvec products: 0.0004 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.99/CrossSec-Y new file mode 100644 index 00000000..a22a99cf --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.99/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.03282592e-25 +Qext = 1.186260862e-29 +Cabs = 1.90870968e-25 +Qabs = 1.113832507e-29 +Cenh = 2.0328259199E-25 +Crad = 1.2411624029E-26 + +EELS and Cathodoluminescence + +Peels = 3.6686991520E-04 +Pcl = 2.2399613320E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.99/log new file mode 100644 index 00000000..5a66a4d2 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.99/log @@ -0,0 +1,75 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.99 -grid 4 -lambda 310.737339407547 -m 1.13 0.62 ' +lambda: 310.7373394 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 1.13+0.62i +Dipoles/lambda: 8.28633 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.493383962 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:2013.854865+5123.063232i +x_0 = E_inc +RE_000 = 3.7178902443E-01 +RE_001 = 1.9184625557E-01 + progress = 0.483992 +RE_002 = 4.9298274818E-02 + progress = 0.743032 +RE_003 = 2.6078722662E-02 + progress = 0.471001 +RE_004 = 7.1702973631E-03 + progress = 0.725052 +RE_005 = 2.3623530243E-03 + progress = 0.670536 +RE_006 = 1.3536641139E-03 + progress = 0.426985 +RE_007 = 4.5235969193E-04 + progress = 0.665826 +RE_008 = 1.7365856686E-04 + progress = 0.616105 +RE_009 = 5.0635103046E-05 + progress = 0.708422 +RE_010 = 1.6968283556E-05 + progress = 0.664891 +RE_011 = 1.2122415768E-05 + progress = 0.285584 +RE_012 = 7.0653372111E-07 + progress = 0.941717 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 12 +Total number of matrix-vector products: 13 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0148 +--Everything below is processor times-- +Total time: 0.0144 + Initialization time: 0.0130 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0107 + make particle: 0.0001 + Internal fields: 0.0007 + one solution: 0.0007 + matvec products: 0.0005 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.12/CrossSec-Y new file mode 100644 index 00000000..4232a021 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.518119593e-25 +Qext = 1.46945525e-29 +Cabs = 2.268991252e-25 +Qabs = 1.324075757e-29 +Cenh = 2.5181195935E-25 +Crad = 2.4912834105E-26 + +EELS and Cathodoluminescence + +Peels = 4.4011274134E-04 +Pcl = 4.3542235806E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.12/log new file mode 100644 index 00000000..ddf38b54 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.12/log @@ -0,0 +1,78 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.12 -grid 4 -lambda 300.9325204456584 -m 1.34 0.96 ' +lambda: 300.9325204 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 1.34+0.96i +Dipoles/lambda: 8.02487 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.542040582 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:5294.25283+6530.607751i +x_0 = E_inc +RE_000 = 5.7696773232E-01 +RE_001 = 3.6295076617E-01 + progress = 0.370934 +RE_002 = 1.4027913715E-01 + progress = 0.613504 +RE_003 = 1.0129191344E-01 + progress = 0.277926 +RE_004 = 3.8822338425E-02 + progress = 0.616728 +RE_005 = 1.9466451670E-02 + progress = 0.498576 +RE_006 = 1.4458982690E-02 + progress = 0.257236 +RE_007 = 8.2875055012E-03 + progress = 0.426827 +RE_008 = 4.1051685783E-03 + progress = 0.504656 +RE_009 = 2.1808374366E-03 + progress = 0.468758 +RE_010 = 7.2918392432E-04 + progress = 0.665640 +RE_011 = 6.1525563069E-04 + progress = 0.156241 +RE_012 = 8.1543454239E-05 + progress = 0.867464 +RE_013 = 2.8367641198E-05 + progress = 0.652116 +RE_014 = 1.6123959555E-05 + progress = 0.431607 +RE_015 = 6.1081290277E-06 + progress = 0.621177 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 15 +Total number of matrix-vector products: 16 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0140 +--Everything below is processor times-- +Total time: 0.0139 + Initialization time: 0.0123 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0100 + make particle: 0.0001 + Internal fields: 0.0009 + one solution: 0.0009 + matvec products: 0.0007 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.24/CrossSec-Y new file mode 100644 index 00000000..74bdbdfe --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.24/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.707986119e-25 +Qext = 1.580252356e-29 +Cabs = 2.389825823e-25 +Qabs = 1.394589086e-29 +Cenh = 2.7079861191E-25 +Crad = 3.1816029605E-26 + +EELS and Cathodoluminescence + +Peels = 4.5990208944E-04 +Pcl = 5.4033727830E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.24/log new file mode 100644 index 00000000..4299bfe9 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.24/log @@ -0,0 +1,80 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.24 -grid 4 -lambda 292.4155623198378 -m 1.39 1.16 ' +lambda: 292.4155623 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 1.39+1.16i +Dipoles/lambda: 7.79775 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.586954385 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:6873.115142+7126.963269i +x_0 = E_inc +RE_000 = 6.8918395206E-01 +RE_001 = 4.6450299699E-01 + progress = 0.326010 +RE_002 = 2.0984158034E-01 + progress = 0.548245 +RE_003 = 1.6917641460E-01 + progress = 0.193790 +RE_004 = 7.2998387461E-02 + progress = 0.568507 +RE_005 = 4.2958035919E-02 + progress = 0.411521 +RE_006 = 3.4034879088E-02 + progress = 0.207718 +RE_007 = 2.2668840371E-02 + progress = 0.333953 +RE_008 = 1.1927002864E-02 + progress = 0.473859 +RE_009 = 6.9564930911E-03 + progress = 0.416744 +RE_010 = 2.5749382970E-03 + progress = 0.629851 +RE_011 = 2.3824422169E-03 + progress = 0.074758 +RE_012 = 5.4891134515E-04 + progress = 0.769601 +RE_013 = 2.0105711416E-04 + progress = 0.633717 +RE_014 = 1.3621452960E-04 + progress = 0.322508 +RE_015 = 5.5310763709E-05 + progress = 0.593944 +RE_016 = 3.1247110022E-05 + progress = 0.435063 +RE_017 = 9.8111692770E-06 + progress = 0.686014 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 17 +Total number of matrix-vector products: 18 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0141 +--Everything below is processor times-- +Total time: 0.0140 + Initialization time: 0.0124 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0103 + make particle: 0.0001 + Internal fields: 0.0010 + one solution: 0.0010 + matvec products: 0.0008 + incident beam: 0.0000 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.36/CrossSec-Y new file mode 100644 index 00000000..4b86c9b8 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.36/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.708656149e-25 +Qext = 1.580643353e-29 +Cabs = 2.361667874e-25 +Qabs = 1.378157441e-29 +Cenh = 2.7086561488E-25 +Crad = 3.4698827472E-26 + +EELS and Cathodoluminescence + +Peels = 4.4735489419E-04 +Pcl = 5.7307718071E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.36/log new file mode 100644 index 00000000..f983853f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.36/log @@ -0,0 +1,83 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.36 -grid 4 -lambda 284.36742757709 -m 1.41 1.26 ' +lambda: 284.3674276 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 1.41+1.26i +Dipoles/lambda: 7.58313 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.631868189 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:7658.774936+7298.27686i +x_0 = E_inc +RE_000 = 7.4646743864E-01 +RE_001 = 5.1869728326E-01 + progress = 0.305131 +RE_002 = 2.5293685099E-01 + progress = 0.512361 +RE_003 = 2.1361433908E-01 + progress = 0.155464 +RE_004 = 9.6456698187E-02 + progress = 0.548454 +RE_005 = 6.1307582959E-02 + progress = 0.364403 +RE_006 = 4.9484844291E-02 + progress = 0.192843 +RE_007 = 3.3755627118E-02 + progress = 0.317859 +RE_008 = 1.8412339273E-02 + progress = 0.454540 +RE_009 = 1.0270931877E-02 + progress = 0.442171 +RE_010 = 4.2074103713E-03 + progress = 0.590357 +RE_011 = 3.9070061948E-03 + progress = 0.071399 +RE_012 = 1.3629170928E-03 + progress = 0.651161 +RE_013 = 5.0459388385E-04 + progress = 0.629769 +RE_014 = 3.8879425366E-04 + progress = 0.229491 +RE_015 = 1.3199857424E-04 + progress = 0.660492 +RE_016 = 8.5913876714E-05 + progress = 0.349130 +RE_017 = 3.3216276412E-05 + progress = 0.613377 +RE_018 = 1.5779875501E-05 + progress = 0.524935 +RE_019 = 1.1117252698E-05 + progress = 0.295479 +RE_020 = 3.3978939831E-06 + progress = 0.694358 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 20 +Total number of matrix-vector products: 21 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0151 +--Everything below is processor times-- +Total time: 0.0146 + Initialization time: 0.0127 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0105 + make particle: 0.0001 + Internal fields: 0.0011 + one solution: 0.0011 + matvec products: 0.0008 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.49/CrossSec-Y new file mode 100644 index 00000000..f4978ed4 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.49/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.659082414e-25 +Qext = 1.551714471e-29 +Cabs = 2.299232791e-25 +Qabs = 1.341723286e-29 +Cenh = 2.6590824144E-25 +Crad = 3.5984962371E-26 + +EELS and Cathodoluminescence + +Peels = 4.2645210481E-04 +Pcl = 5.7711121933E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.49/log new file mode 100644 index 00000000..53090055 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.49/log @@ -0,0 +1,83 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.49 -grid 4 -lambda 276.1340722129426 -m 1.41 1.33 ' +lambda: 276.1340722 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 1.41+1.33i +Dipoles/lambda: 7.36358 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.680524809 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:8176.184007+7458.645209i +x_0 = E_inc +RE_000 = 7.9204907097E-01 +RE_001 = 5.6307533607E-01 + progress = 0.289090 +RE_002 = 2.9315221254E-01 + progress = 0.479373 +RE_003 = 2.5410350802E-01 + progress = 0.133203 +RE_004 = 1.1768489396E-01 + progress = 0.536862 +RE_005 = 7.8672132285E-02 + progress = 0.331502 +RE_006 = 6.3959650111E-02 + progress = 0.187010 +RE_007 = 4.3555246353E-02 + progress = 0.319020 +RE_008 = 2.5170871745E-02 + progress = 0.422093 +RE_009 = 1.3313929620E-02 + progress = 0.471058 +RE_010 = 6.1236296237E-03 + progress = 0.540058 +RE_011 = 5.4317919810E-03 + progress = 0.112978 +RE_012 = 2.6301961708E-03 + progress = 0.515777 +RE_013 = 1.0049165754E-03 + progress = 0.617931 +RE_014 = 9.1390931095E-04 + progress = 0.090562 +RE_015 = 2.2372548235E-04 + progress = 0.755199 +RE_016 = 1.6376568200E-04 + progress = 0.268006 +RE_017 = 7.5683174563E-05 + progress = 0.537857 +RE_018 = 3.8247524606E-05 + progress = 0.494636 +RE_019 = 2.7086303043E-05 + progress = 0.291816 +RE_020 = 8.5933499099E-06 + progress = 0.682742 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 20 +Total number of matrix-vector products: 21 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0206 +--Everything below is processor times-- +Total time: 0.0196 + Initialization time: 0.0177 + init interaction: 0.0000 + init Dmatrix: 0.0039 + FFT setup: 0.0111 + make particle: 0.0003 + Internal fields: 0.0012 + one solution: 0.0012 + matvec products: 0.0009 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.61/CrossSec-Y new file mode 100644 index 00000000..da638de3 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.61/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.607847774e-25 +Qext = 1.521816363e-29 +Cabs = 2.249444984e-25 +Qabs = 1.312669481e-29 +Cenh = 2.6078477742E-25 +Crad = 3.5840279014E-26 + +EELS and Cathodoluminescence + +Peels = 4.0734849594E-04 +Pcl = 5.5982883259E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.61/log new file mode 100644 index 00000000..19792731 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.61/log @@ -0,0 +1,84 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.61 -grid 4 -lambda 268.9462004850569 -m 1.38 1.37 ' +lambda: 268.9462005 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 1.38+1.37i +Dipoles/lambda: 7.1719 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.725438612 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:8429.577511+7757.898142i +x_0 = E_inc +RE_000 = 8.3033432356E-01 +RE_001 = 6.0117901867E-01 + progress = 0.275980 +RE_002 = 3.3219450346E-01 + progress = 0.447428 +RE_003 = 2.9064197711E-01 + progress = 0.125085 +RE_004 = 1.3573362705E-01 + progress = 0.532987 +RE_005 = 9.2972689174E-02 + progress = 0.315036 +RE_006 = 7.5697049108E-02 + progress = 0.185814 +RE_007 = 5.0879155861E-02 + progress = 0.327858 +RE_008 = 3.0913171353E-02 + progress = 0.392420 +RE_009 = 1.5888412500E-02 + progress = 0.486031 +RE_010 = 8.1334679678E-03 + progress = 0.488088 +RE_011 = 6.8254935690E-03 + progress = 0.160814 +RE_012 = 4.0264612202E-03 + progress = 0.410085 +RE_013 = 1.6484504880E-03 + progress = 0.590596 +RE_014 = 1.7133346438E-03 - progress =-0.039361 +RE_015 = 3.1258007189E-04 + progress = 0.817560 +RE_016 = 2.7096360861E-04 + progress = 0.133139 +RE_017 = 1.3263735482E-04 + progress = 0.510498 +RE_018 = 7.1853241442E-05 + progress = 0.458273 +RE_019 = 4.6091781583E-05 + progress = 0.358529 +RE_020 = 1.5628437296E-05 + progress = 0.660928 +RE_021 = 5.2129051576E-06 + progress = 0.666447 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 21 +Total number of matrix-vector products: 22 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0194 +--Everything below is processor times-- +Total time: 0.0187 + Initialization time: 0.0167 + init interaction: 0.0000 + init Dmatrix: 0.0037 + FFT setup: 0.0118 + make particle: 0.0001 + Internal fields: 0.0012 + one solution: 0.0012 + matvec products: 0.0010 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.74/CrossSec-Y new file mode 100644 index 00000000..478a2f25 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.51908898e-25 +Qext = 1.470020938e-29 +Cabs = 2.172556555e-25 +Qabs = 1.267801038e-29 +Cenh = 2.5190889802E-25 +Crad = 3.4653242570E-26 + +EELS and Cathodoluminescence + +Peels = 3.8269251833E-04 +Pcl = 5.2644177206E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.74/log new file mode 100644 index 00000000..4e6e27f2 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.74/log @@ -0,0 +1,84 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.74 -grid 4 -lambda 261.57003886837816 -m 1.35 1.39 ' +lambda: 261.5700389 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 1.35+1.39i +Dipoles/lambda: 6.9752 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.774095233 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:8546.221965+8026.906857i +x_0 = E_inc +RE_000 = 8.6118020190E-01 +RE_001 = 6.3279467712E-01 + progress = 0.265201 +RE_002 = 3.7332895470E-01 + progress = 0.410031 +RE_003 = 3.2503429778E-01 + progress = 0.129362 +RE_004 = 1.5193219154E-01 + progress = 0.532566 +RE_005 = 1.0503943344E-01 + progress = 0.308643 +RE_006 = 8.5242326860E-02 + progress = 0.188473 +RE_007 = 5.6205426141E-02 + progress = 0.340639 +RE_008 = 3.5528395052E-02 + progress = 0.367883 +RE_009 = 1.7949837074E-02 + progress = 0.494775 +RE_010 = 1.0202584407E-02 + progress = 0.431606 +RE_011 = 8.0073597459E-03 + progress = 0.215164 +RE_012 = 5.1395963020E-03 + progress = 0.358141 +RE_013 = 2.4957333337E-03 + progress = 0.514411 +RE_014 = 2.3359344633E-03 + progress = 0.064029 +RE_015 = 4.1989588799E-04 + progress = 0.820245 +RE_016 = 4.6778469025E-04 - progress =-0.114049 +RE_017 = 2.3045403621E-04 + progress = 0.507350 +RE_018 = 1.1705990740E-04 + progress = 0.492047 +RE_019 = 6.8183961541E-05 + progress = 0.417529 +RE_020 = 2.3573195330E-05 + progress = 0.654271 +RE_021 = 9.5946332959E-06 + progress = 0.592985 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 21 +Total number of matrix-vector products: 22 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0158 +--Everything below is processor times-- +Total time: 0.0147 + Initialization time: 0.0129 + init interaction: 0.0000 + init Dmatrix: 0.0015 + FFT setup: 0.0107 + make particle: 0.0001 + Internal fields: 0.0011 + one solution: 0.0011 + matvec products: 0.0009 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.86/CrossSec-Y new file mode 100644 index 00000000..02cbe1d0 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.86/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.410404789e-25 +Qext = 1.406597995e-29 +Cabs = 2.081905526e-25 +Qabs = 1.214901394e-29 +Cenh = 2.4104047886E-25 +Crad = 3.2849926227E-26 + +EELS and Cathodoluminescence + +Peels = 3.5714001917E-04 +Pcl = 4.8672419412E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.86/log new file mode 100644 index 00000000..e48e8792 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.86/log @@ -0,0 +1,86 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.86 -grid 4 -lambda 255.11151939014658 -m 1.33 1.39 ' +lambda: 255.1115194 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 1.33+1.39i +Dipoles/lambda: 6.80297 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.819009036 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:8519.338413+8192.86967i +x_0 = E_inc +RE_000 = 8.7857940105E-01 +RE_001 = 6.5173932214E-01 + progress = 0.258190 +RE_002 = 4.0963089245E-01 + progress = 0.371480 +RE_003 = 3.5075903638E-01 + progress = 0.143719 +RE_004 = 1.6308903049E-01 + progress = 0.535040 +RE_005 = 1.1225725791E-01 + progress = 0.311681 +RE_006 = 9.0359137589E-02 + progress = 0.195071 +RE_007 = 5.8340983629E-02 + progress = 0.354343 +RE_008 = 3.7602705157E-02 + progress = 0.355467 +RE_009 = 1.8887298238E-02 + progress = 0.497714 +RE_010 = 1.1640022785E-02 + progress = 0.383712 +RE_011 = 8.5144969780E-03 + progress = 0.268515 +RE_012 = 4.9872057837E-03 + progress = 0.414269 +RE_013 = 3.3565400912E-03 + progress = 0.326970 +RE_014 = 2.3837838539E-03 + progress = 0.289809 +RE_015 = 5.3176765246E-04 + progress = 0.776923 +RE_016 = 6.0145301075E-04 - progress =-0.131045 +RE_017 = 3.1360918576E-04 + progress = 0.478581 +RE_018 = 1.5451783233E-04 + progress = 0.507292 +RE_019 = 8.4648492637E-05 + progress = 0.452177 +RE_020 = 2.8774019526E-05 + progress = 0.660076 +RE_021 = 1.4959843897E-05 + progress = 0.480092 +RE_022 = 1.3553797244E-05 + progress = 0.093988 +RE_023 = 2.6130527063E-06 + progress = 0.807209 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 23 +Total number of matrix-vector products: 24 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0150 +--Everything below is processor times-- +Total time: 0.0146 + Initialization time: 0.0127 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0105 + make particle: 0.0001 + Internal fields: 0.0012 + one solution: 0.0012 + matvec products: 0.0010 + incident beam: 0.0000 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.98/CrossSec-Y new file mode 100644 index 00000000..f3b56b35 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.98/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.306414662e-25 +Qext = 1.345914285e-29 +Cabs = 1.995561817e-25 +Qabs = 1.164515298e-29 +Cenh = 2.3064146616E-25 +Crad = 3.1085284426E-26 + +EELS and Cathodoluminescence + +Peels = 3.3349770744E-04 +Pcl = 4.4947993367E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.98/log new file mode 100644 index 00000000..77016af0 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.98/log @@ -0,0 +1,86 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.98 -grid 4 -lambda 248.96425386267316 -m 1.31 1.39 ' +lambda: 248.9642539 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 1.31+1.39i +Dipoles/lambda: 6.63905 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.863922839 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:8492.292753+8363.712i +x_0 = E_inc +RE_000 = 8.9640031544E-01 +RE_001 = 6.7096989927E-01 + progress = 0.251484 +RE_002 = 4.5418839376E-01 + progress = 0.323087 +RE_003 = 3.8047261803E-01 + progress = 0.162302 +RE_004 = 1.7608609893E-01 + progress = 0.537191 +RE_005 = 1.1982117182E-01 + progress = 0.319531 +RE_006 = 9.5604733267E-02 + progress = 0.202105 +RE_007 = 6.1030484334E-02 + progress = 0.361637 +RE_008 = 3.9949366017E-02 + progress = 0.345419 +RE_009 = 2.0209145663E-02 + progress = 0.494131 +RE_010 = 1.3319747593E-02 + progress = 0.340905 +RE_011 = 9.1091546220E-03 + progress = 0.316117 +RE_012 = 4.7248982938E-03 + progress = 0.481302 +RE_013 = 4.3130677350E-03 + progress = 0.087162 +RE_014 = 2.2580950665E-03 + progress = 0.476453 +RE_015 = 6.9718288558E-04 + progress = 0.691252 +RE_016 = 7.0293429130E-04 - progress =-0.008249 +RE_017 = 3.8986015575E-04 + progress = 0.445382 +RE_018 = 2.0323932996E-04 + progress = 0.478687 +RE_019 = 1.0753279453E-04 + progress = 0.470906 +RE_020 = 3.6919924136E-05 + progress = 0.656664 +RE_021 = 2.6828804967E-05 + progress = 0.273324 +RE_022 = 2.5212315538E-05 + progress = 0.060252 +RE_023 = 3.5265885473E-06 + progress = 0.860124 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 23 +Total number of matrix-vector products: 24 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0150 +--Everything below is processor times-- +Total time: 0.0147 + Initialization time: 0.0127 + init interaction: 0.0000 + init Dmatrix: 0.0015 + FFT setup: 0.0105 + make particle: 0.0001 + Internal fields: 0.0013 + one solution: 0.0013 + matvec products: 0.0011 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/5.11/CrossSec-Y new file mode 100644 index 00000000..492b72d7 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/5.11/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.177900233e-25 +Qext = 1.270919355e-29 +Cabs = 1.888053115e-25 +Qabs = 1.101778315e-29 +Cenh = 2.1779002327E-25 +Crad = 2.8984711727E-26 + +EELS and Cathodoluminescence + +Peels = 3.0690353202E-04 +Pcl = 4.0844434792E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/5.11/log new file mode 100644 index 00000000..811a623a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/4/5.11/log @@ -0,0 +1,86 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/5.11 -grid 4 -lambda 242.63052529082435 -m 1.3 1.38 ' +lambda: 242.6305253 +shape: sphere; diameter:150 +box dimensions: 4x4x4 +refractive index: 1.3+1.38i +Dipoles/lambda: 6.47015 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 32 +Volume-equivalent size parameter: 1.91257946 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 8x8x8 +Memory usage for MatVec matrices: 0.0 MB +Total memory usage: 0.0 MB + +here we go, calc Y + +CoupleConstant:8390.77092+8436.77079i +x_0 = E_inc +RE_000 = 9.0602378470E-01 +RE_001 = 6.8259821638E-01 + progress = 0.246600 +RE_002 = 5.0083440330E-01 + progress = 0.266282 +RE_003 = 4.0776262467E-01 + progress = 0.185833 +RE_004 = 1.8766849165E-01 + progress = 0.539760 +RE_005 = 1.2487635014E-01 + progress = 0.334591 +RE_006 = 9.8188848822E-02 + progress = 0.213711 +RE_007 = 6.2091587035E-02 + progress = 0.367631 +RE_008 = 4.0860249633E-02 + progress = 0.341936 +RE_009 = 2.0951356482E-02 + progress = 0.487244 +RE_010 = 1.4542159225E-02 + progress = 0.305908 +RE_011 = 9.3248701895E-03 + progress = 0.358770 +RE_012 = 4.7314204716E-03 + progress = 0.492602 +RE_013 = 4.7581760969E-03 - progress =-0.005655 +RE_014 = 1.9086780980E-03 + progress = 0.598864 +RE_015 = 8.8762330631E-04 + progress = 0.534954 +RE_016 = 7.6110989161E-04 + progress = 0.142531 +RE_017 = 4.3562051186E-04 + progress = 0.427651 +RE_018 = 2.4152924381E-04 + progress = 0.445551 +RE_019 = 1.2475173111E-04 + progress = 0.483492 +RE_020 = 4.6224814898E-05 + progress = 0.629466 +RE_021 = 4.6973467244E-05 - progress =-0.016196 +RE_022 = 3.0385464651E-05 + progress = 0.353136 +RE_023 = 4.3758341020E-06 + progress = 0.855989 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 23 +Total number of matrix-vector products: 24 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0149 +--Everything below is processor times-- +Total time: 0.0148 + Initialization time: 0.0128 + init interaction: 0.0000 + init Dmatrix: 0.0015 + FFT setup: 0.0106 + make particle: 0.0001 + Internal fields: 0.0013 + one solution: 0.0013 + matvec products: 0.0010 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0000 + matvec products: 0.0000 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.0/CrossSec-Y new file mode 100644 index 00000000..f6705bc2 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 7.603294622e-25 +Qext = 3.732603259e-29 +Cabs = 7.786091767e-26 +Qabs = 3.822341885e-30 +Cenh = 7.6032946216E-25 +Crad = 6.8246854450E-25 + +EELS and Cathodoluminescence + +Peels = 1.8250105109E-03 +Pcl = 1.6381217999E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.0/log new file mode 100644 index 00000000..dbae39e4 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.0/log @@ -0,0 +1,173 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.0 -grid 5 -lambda 413.2806614120375 -m 0.05 2.28 ' +lambda: 413.2806614 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 0.05+2.28i +Dipoles/lambda: 13.776 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.224206955 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:12465.80235+429.4772024i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.8100666874E-01 + progress = 0.118993 +RE_002 = 9.1826538183E-01 - progress =-0.042291 +RE_003 = 9.5806579705E-01 - progress =-0.043343 +RE_004 = 9.8129596618E-01 - progress =-0.024247 +RE_005 = 9.3610694928E-01 -+ progress = 0.046050 +RE_006 = 8.1437013487E-01 + progress = 0.130046 +RE_007 = 7.0901835368E-01 + progress = 0.129366 +RE_008 = 5.7423830623E-01 + progress = 0.190094 +RE_009 = 5.2789357617E-01 + progress = 0.080706 +RE_010 = 4.8403704269E-01 + progress = 0.083078 +RE_011 = 4.8495130842E-01 - progress =-0.001889 +RE_012 = 4.7644129825E-01 + progress = 0.017548 +RE_013 = 4.1144179285E-01 + progress = 0.136427 +RE_014 = 3.9009168131E-01 + progress = 0.051891 +RE_015 = 3.6729705575E-01 + progress = 0.058434 +RE_016 = 3.5768197436E-01 + progress = 0.026178 +RE_017 = 3.4757879578E-01 + progress = 0.028246 +RE_018 = 3.2688518212E-01 + progress = 0.059536 +RE_019 = 3.2452042928E-01 + progress = 0.007234 +RE_020 = 3.2656476724E-01 - progress =-0.006300 +RE_021 = 3.1568669794E-01 + progress = 0.033311 +RE_022 = 3.0887780402E-01 + progress = 0.021569 +RE_023 = 3.0862938812E-01 + progress = 0.000804 +RE_024 = 3.1047511223E-01 - progress =-0.005980 +RE_025 = 3.0860178836E-01 + progress = 0.006034 +RE_026 = 3.0466597231E-01 + progress = 0.012754 +RE_027 = 3.0215466514E-01 + progress = 0.008243 +RE_028 = 3.0307631518E-01 - progress =-0.003050 +RE_029 = 3.0040632723E-01 + progress = 0.008810 +RE_030 = 3.0343409080E-01 - progress =-0.010079 +RE_031 = 3.0418160851E-01 - progress =-0.002464 +RE_032 = 3.0535956947E-01 - progress =-0.003873 +RE_033 = 3.0629790009E-01 - progress =-0.003073 +RE_034 = 3.0690618909E-01 - progress =-0.001986 +RE_035 = 3.0822476554E-01 - progress =-0.004296 +RE_036 = 3.0797235140E-01 -+ progress = 0.000819 +RE_037 = 3.0108273356E-01 -+ progress = 0.022371 +RE_038 = 2.8140118943E-01 + progress = 0.065369 +RE_039 = 2.6632743848E-01 + progress = 0.053567 +RE_040 = 2.3405387625E-01 + progress = 0.121180 +RE_041 = 2.2670903507E-01 + progress = 0.031381 +RE_042 = 2.0954106058E-01 + progress = 0.075727 +RE_043 = 1.9075937983E-01 + progress = 0.089632 +RE_044 = 1.8142210433E-01 + progress = 0.048948 +RE_045 = 1.7604806418E-01 + progress = 0.029622 +RE_046 = 1.7315966336E-01 + progress = 0.016407 +RE_047 = 1.6708749388E-01 + progress = 0.035067 +RE_048 = 1.6403007995E-01 + progress = 0.018298 +RE_049 = 1.6116216834E-01 + progress = 0.017484 +RE_050 = 1.3760994386E-01 + progress = 0.146140 +RE_051 = 1.3434240217E-01 + progress = 0.023745 +RE_052 = 1.3210098294E-01 + progress = 0.016684 +RE_053 = 1.2796368252E-01 + progress = 0.031319 +RE_054 = 1.2734935177E-01 + progress = 0.004801 +RE_055 = 1.2351424277E-01 + progress = 0.030115 +RE_056 = 1.1882215277E-01 + progress = 0.037988 +RE_057 = 1.1704995562E-01 + progress = 0.014915 +RE_058 = 1.0259363626E-01 + progress = 0.123506 +RE_059 = 9.4572144341E-02 + progress = 0.078187 +RE_060 = 9.1326363622E-02 + progress = 0.034321 +RE_061 = 5.3929490036E-02 + progress = 0.409486 +RE_062 = 3.7665177452E-02 + progress = 0.301585 +RE_063 = 3.0174616936E-02 + progress = 0.198872 +RE_064 = 2.7988235884E-02 + progress = 0.072458 +RE_065 = 2.7808327441E-02 + progress = 0.006428 +RE_066 = 2.6104859958E-02 + progress = 0.061257 +RE_067 = 2.3859768542E-02 + progress = 0.086003 +RE_068 = 2.3789497281E-02 + progress = 0.002945 +RE_069 = 2.2400782119E-02 + progress = 0.058375 +RE_070 = 2.2153653834E-02 + progress = 0.011032 +RE_071 = 2.1168560818E-02 + progress = 0.044466 +RE_072 = 2.0776341114E-02 + progress = 0.018528 +RE_073 = 2.0169694758E-02 + progress = 0.029199 +RE_074 = 1.9912743507E-02 + progress = 0.012739 +RE_075 = 1.9655373428E-02 + progress = 0.012925 +RE_076 = 1.9670075564E-02 - progress =-0.000748 +RE_077 = 1.9904095375E-02 - progress =-0.011897 +RE_078 = 1.9980627780E-02 - progress =-0.003845 +RE_079 = 2.0033293683E-02 - progress =-0.002636 +RE_080 = 1.9664930676E-02 -+ progress = 0.018388 +RE_081 = 1.8565557030E-02 + progress = 0.055905 +RE_082 = 1.7355638281E-02 + progress = 0.065170 +RE_083 = 1.6443314331E-02 + progress = 0.052566 +RE_084 = 1.6110809830E-02 + progress = 0.020221 +RE_085 = 1.6406810151E-02 - progress =-0.018373 +RE_086 = 1.6468416061E-02 - progress =-0.003755 +RE_087 = 1.6679038241E-02 - progress =-0.012789 +RE_088 = 1.6834866835E-02 - progress =-0.009343 +RE_089 = 1.4664924419E-02 + progress = 0.128896 +RE_090 = 1.4287816359E-02 + progress = 0.025715 +RE_091 = 1.2219879757E-02 + progress = 0.144734 +RE_092 = 6.4594417536E-03 + progress = 0.471399 +RE_093 = 3.7592956652E-03 + progress = 0.418015 +RE_094 = 1.9774639888E-03 + progress = 0.473980 +RE_095 = 1.2396292458E-03 + progress = 0.373122 +RE_096 = 1.1721414454E-03 + progress = 0.054442 +RE_097 = 9.6584844827E-04 + progress = 0.175997 +RE_098 = 7.9793220592E-04 + progress = 0.173854 +RE_099 = 7.2639096341E-04 + progress = 0.089658 +RE_100 = 6.8365487523E-04 + progress = 0.058833 +RE_101 = 6.4607426522E-04 + progress = 0.054970 +RE_102 = 5.6111147948E-04 + progress = 0.131506 +RE_103 = 4.4013903407E-04 + progress = 0.215594 +RE_104 = 3.8578391249E-05 + progress = 0.912350 +RE_105 = 3.8332681413E-05 + progress = 0.006369 +RE_106 = 3.4027738182E-05 + progress = 0.112305 +RE_107 = 1.9282407040E-05 + progress = 0.433333 +RE_108 = 1.7256193211E-05 + progress = 0.105081 +RE_109 = 1.5052186729E-05 + progress = 0.127723 +RE_110 = 7.6983151440E-06 + progress = 0.488558 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 110 +Total number of matrix-vector products: 110 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0268 +--Everything below is processor times-- +Total time: 0.0252 + Initialization time: 0.0135 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0111 + make particle: 0.0001 + Internal fields: 0.0111 + one solution: 0.0111 + matvec products: 0.0098 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.12/CrossSec-Y new file mode 100644 index 00000000..8a63ea82 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.98761111e-24 +Qext = 9.757564418e-29 +Cabs = 7.010115649e-25 +Qabs = 3.441400316e-29 +Cenh = 1.9876111100E-24 +Crad = 1.2865995452E-24 + +EELS and Cathodoluminescence + +Peels = 4.5873473631E-03 +Pcl = 2.9694335079E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.12/log new file mode 100644 index 00000000..17d8a012 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.12/log @@ -0,0 +1,184 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.12 -grid 5 -lambda 397.38525135772835 -m 0.05 2.07 ' +lambda: 397.3852514 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 0.05+2.07i +Dipoles/lambda: 13.2462 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.273175233 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:14849.01999+762.1239369i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.1732095221E-01 + progress = 0.082679 +RE_002 = 9.4504911893E-01 - progress =-0.030227 +RE_003 = 9.8303253155E-01 - progress =-0.040192 +RE_004 = 1.0166661127E+00 - progress =-0.034214 +RE_005 = 9.9211456775E-01 -+ progress = 0.024149 +RE_006 = 9.3461862031E-01 -+ progress = 0.057953 +RE_007 = 7.8506062438E-01 + progress = 0.160020 +RE_008 = 6.5928437170E-01 + progress = 0.160212 +RE_009 = 6.4733832405E-01 + progress = 0.018120 +RE_010 = 6.4279896118E-01 + progress = 0.007012 +RE_011 = 6.3795001938E-01 + progress = 0.007543 +RE_012 = 6.3155276617E-01 + progress = 0.010028 +RE_013 = 6.0196828978E-01 + progress = 0.046844 +RE_014 = 5.7954210146E-01 + progress = 0.037255 +RE_015 = 5.2817177425E-01 + progress = 0.088640 +RE_016 = 5.1209446809E-01 + progress = 0.030440 +RE_017 = 4.8416714677E-01 + progress = 0.054535 +RE_018 = 4.4233593597E-01 + progress = 0.086398 +RE_019 = 4.4217565069E-01 + progress = 0.000362 +RE_020 = 4.4485566548E-01 - progress =-0.006061 +RE_021 = 4.2896633346E-01 + progress = 0.035718 +RE_022 = 4.2065706223E-01 + progress = 0.019370 +RE_023 = 4.1030561986E-01 + progress = 0.024608 +RE_024 = 4.0487091893E-01 + progress = 0.013245 +RE_025 = 4.0501576158E-01 - progress =-0.000358 +RE_026 = 3.7419471398E-01 + progress = 0.076098 +RE_027 = 3.5738058527E-01 + progress = 0.044934 +RE_028 = 3.4823110076E-01 + progress = 0.025602 +RE_029 = 3.4568666505E-01 + progress = 0.007307 +RE_030 = 3.3417754897E-01 + progress = 0.033293 +RE_031 = 3.3052301573E-01 + progress = 0.010936 +RE_032 = 3.3006396297E-01 + progress = 0.001389 +RE_033 = 3.2992598737E-01 + progress = 0.000418 +RE_034 = 3.3089902682E-01 - progress =-0.002949 +RE_035 = 3.3296012787E-01 - progress =-0.006229 +RE_036 = 3.3154637507E-01 -+ progress = 0.004246 +RE_037 = 3.2858355372E-01 + progress = 0.008936 +RE_038 = 3.1430000963E-01 + progress = 0.043470 +RE_039 = 3.0516573033E-01 + progress = 0.029062 +RE_040 = 2.9400115552E-01 + progress = 0.036585 +RE_041 = 2.8994964257E-01 + progress = 0.013781 +RE_042 = 2.8292653082E-01 + progress = 0.024222 +RE_043 = 2.7396568393E-01 + progress = 0.031672 +RE_044 = 2.6907305373E-01 + progress = 0.017859 +RE_045 = 2.6867338849E-01 + progress = 0.001485 +RE_046 = 2.6883037979E-01 - progress =-0.000584 +RE_047 = 2.6734440166E-01 + progress = 0.005528 +RE_048 = 2.6674388031E-01 + progress = 0.002246 +RE_049 = 2.6536223043E-01 + progress = 0.005180 +RE_050 = 2.6377647272E-01 + progress = 0.005976 +RE_051 = 2.6267391685E-01 + progress = 0.004180 +RE_052 = 2.6131760066E-01 + progress = 0.005163 +RE_053 = 2.6050248571E-01 + progress = 0.003119 +RE_054 = 2.5986521319E-01 + progress = 0.002446 +RE_055 = 2.5028219909E-01 + progress = 0.036877 +RE_056 = 2.4293193279E-01 + progress = 0.029368 +RE_057 = 2.3398021560E-01 + progress = 0.036849 +RE_058 = 2.1526244769E-01 + progress = 0.079997 +RE_059 = 1.9821501313E-01 + progress = 0.079194 +RE_060 = 1.9415914597E-01 + progress = 0.020462 +RE_061 = 1.6047610414E-01 + progress = 0.173482 +RE_062 = 1.2516424939E-01 + progress = 0.220044 +RE_063 = 1.0624714888E-01 + progress = 0.151138 +RE_064 = 1.0098217879E-01 + progress = 0.049554 +RE_065 = 9.6929082736E-02 + progress = 0.040137 +RE_066 = 9.6051156939E-02 + progress = 0.009057 +RE_067 = 9.5135850891E-02 + progress = 0.009529 +RE_068 = 9.1968461922E-02 + progress = 0.033293 +RE_069 = 9.0299647903E-02 + progress = 0.018146 +RE_070 = 8.9876558727E-02 + progress = 0.004685 +RE_071 = 8.5977347008E-02 + progress = 0.043384 +RE_072 = 8.3686793988E-02 + progress = 0.026641 +RE_073 = 8.1032918635E-02 + progress = 0.031712 +RE_074 = 8.0421625059E-02 + progress = 0.007544 +RE_075 = 8.0128600055E-02 + progress = 0.003644 +RE_076 = 8.0551088215E-02 - progress =-0.005273 +RE_077 = 8.0881440872E-02 - progress =-0.004101 +RE_078 = 8.1045337352E-02 - progress =-0.002026 +RE_079 = 8.0824707743E-02 -+ progress = 0.002722 +RE_080 = 8.0698704019E-02 -+ progress = 0.001559 +RE_081 = 7.9903637108E-02 + progress = 0.009852 +RE_082 = 7.9587341893E-02 + progress = 0.003958 +RE_083 = 7.8179126147E-02 + progress = 0.017694 +RE_084 = 7.6902833726E-02 + progress = 0.016325 +RE_085 = 7.6070028729E-02 + progress = 0.010829 +RE_086 = 7.5169324902E-02 + progress = 0.011840 +RE_087 = 7.5004009263E-02 + progress = 0.002199 +RE_088 = 7.4778426154E-02 + progress = 0.003008 +RE_089 = 7.4723737509E-02 + progress = 0.000731 +RE_090 = 7.4818552192E-02 - progress =-0.001269 +RE_091 = 7.4663434040E-02 + progress = 0.002073 +RE_092 = 7.3540273127E-02 + progress = 0.015043 +RE_093 = 7.0980562958E-02 + progress = 0.034807 +RE_094 = 2.5372660853E-02 + progress = 0.642541 +RE_095 = 9.1595072405E-03 + progress = 0.639001 +RE_096 = 8.9799124179E-03 + progress = 0.019607 +RE_097 = 8.9701882387E-03 + progress = 0.001083 +RE_098 = 5.7840712746E-03 + progress = 0.355190 +RE_099 = 4.9087467813E-03 + progress = 0.151334 +RE_100 = 4.6145397549E-03 + progress = 0.059935 +RE_101 = 4.5639332798E-03 + progress = 0.010967 +RE_102 = 4.4338364018E-03 + progress = 0.028505 +RE_103 = 4.2316586262E-03 + progress = 0.045599 +RE_104 = 3.8453445316E-03 + progress = 0.091291 +RE_105 = 3.7106680428E-03 + progress = 0.035023 +RE_106 = 2.2516430548E-03 + progress = 0.393197 +RE_107 = 1.5119334484E-03 + progress = 0.328520 +RE_108 = 1.2552160488E-03 + progress = 0.169794 +RE_109 = 1.1576830952E-03 + progress = 0.077702 +RE_110 = 9.2351094232E-04 + progress = 0.202277 +RE_111 = 4.7655782998E-04 + progress = 0.483972 +RE_112 = 3.2077569792E-04 + progress = 0.326890 +RE_113 = 2.8970253566E-04 + progress = 0.096869 +RE_114 = 2.9616102848E-04 - progress =-0.022294 +RE_115 = 2.8574122365E-04 + progress = 0.035183 +RE_116 = 2.7840591183E-04 + progress = 0.025671 +RE_117 = 2.4848868495E-04 + progress = 0.107459 +RE_118 = 1.2180126514E-04 + progress = 0.509832 +RE_119 = 1.0577609090E-04 + progress = 0.131568 +RE_120 = 6.6479799946E-05 + progress = 0.371504 +RE_121 = 9.2301752984E-06 + progress = 0.861158 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 121 +Total number of matrix-vector products: 121 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0277 +--Everything below is processor times-- +Total time: 0.0259 + Initialization time: 0.0135 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0112 + make particle: 0.0001 + Internal fields: 0.0118 + one solution: 0.0118 + matvec products: 0.0105 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.25/CrossSec-Y new file mode 100644 index 00000000..c877b25b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 5.27264064e-25 +Qext = 2.588440487e-29 +Cabs = 1.236562061e-25 +Qabs = 6.07052049e-30 +Cenh = 5.2726406398E-25 +Crad = 4.0360785786E-25 + +EELS and Cathodoluminescence + +Peels = 1.1682333960E-03 +Pcl = 8.9425434169E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.25/log new file mode 100644 index 00000000..6044e27f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.25/log @@ -0,0 +1,171 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.25 -grid 5 -lambda 381.4898413034192 -m 0.05 1.86 ' +lambda: 381.4898413 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 0.05+1.86i +Dipoles/lambda: 12.7163 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.326224201 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:19504.09732+1666.90544i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.5045322466E-01 + progress = 0.049547 +RE_002 = 9.6057297273E-01 - progress =-0.010647 +RE_003 = 9.9453791502E-01 - progress =-0.035359 +RE_004 = 1.0347198915E+00 - progress =-0.040403 +RE_005 = 1.0343418675E+00 -+ progress = 0.000365 +RE_006 = 1.0256593273E+00 -+ progress = 0.008394 +RE_007 = 8.8644415566E-01 + progress = 0.135732 +RE_008 = 8.0668940376E-01 + progress = 0.089972 +RE_009 = 8.0568822882E-01 + progress = 0.001241 +RE_010 = 8.0407297613E-01 + progress = 0.002005 +RE_011 = 7.7182395511E-01 + progress = 0.040107 +RE_012 = 7.5979168066E-01 + progress = 0.015589 +RE_013 = 7.0948389327E-01 + progress = 0.066213 +RE_014 = 6.5771485311E-01 + progress = 0.072967 +RE_015 = 5.2279380306E-01 + progress = 0.205136 +RE_016 = 4.9696282408E-01 + progress = 0.049409 +RE_017 = 4.3841238193E-01 + progress = 0.117817 +RE_018 = 4.0110528481E-01 + progress = 0.085096 +RE_019 = 4.0478262889E-01 - progress =-0.009168 +RE_020 = 4.0699334610E-01 - progress =-0.005461 +RE_021 = 4.0100780258E-01 + progress = 0.014707 +RE_022 = 4.0474290371E-01 - progress =-0.009314 +RE_023 = 3.2602980533E-01 + progress = 0.194477 +RE_024 = 3.1021523164E-01 + progress = 0.048507 +RE_025 = 2.9864383967E-01 + progress = 0.037301 +RE_026 = 2.1908201940E-01 + progress = 0.266410 +RE_027 = 2.1268057064E-01 + progress = 0.029219 +RE_028 = 2.0783477133E-01 + progress = 0.022784 +RE_029 = 2.0110554377E-01 + progress = 0.032378 +RE_030 = 2.0146304749E-01 - progress =-0.001778 +RE_031 = 1.8743010756E-01 + progress = 0.069655 +RE_032 = 1.8343229340E-01 + progress = 0.021330 +RE_033 = 1.8136647613E-01 + progress = 0.011262 +RE_034 = 1.7971080096E-01 + progress = 0.009129 +RE_035 = 1.8003084695E-01 - progress =-0.001781 +RE_036 = 1.7977422302E-01 -+ progress = 0.001425 +RE_037 = 1.7262075869E-01 + progress = 0.039791 +RE_038 = 1.6870231044E-01 + progress = 0.022700 +RE_039 = 1.6945208944E-01 - progress =-0.004444 +RE_040 = 1.6673390387E-01 + progress = 0.016041 +RE_041 = 1.6662148973E-01 + progress = 0.000674 +RE_042 = 1.6271065513E-01 + progress = 0.023471 +RE_043 = 1.5977709782E-01 + progress = 0.018029 +RE_044 = 1.5675479977E-01 + progress = 0.018916 +RE_045 = 1.5354177331E-01 + progress = 0.020497 +RE_046 = 1.5324530587E-01 + progress = 0.001931 +RE_047 = 1.5052543395E-01 + progress = 0.017748 +RE_048 = 1.3808256520E-01 + progress = 0.082663 +RE_049 = 1.1490457491E-01 + progress = 0.167856 +RE_050 = 8.0183994075E-02 + progress = 0.302169 +RE_051 = 6.1672193396E-02 + progress = 0.230867 +RE_052 = 5.5210911400E-02 + progress = 0.104768 +RE_053 = 4.9954551097E-02 + progress = 0.095205 +RE_054 = 4.7166667332E-02 + progress = 0.055808 +RE_055 = 3.8988543914E-02 + progress = 0.173388 +RE_056 = 3.7178441224E-02 + progress = 0.046427 +RE_057 = 3.4507625005E-02 + progress = 0.071838 +RE_058 = 2.9981096063E-02 + progress = 0.131175 +RE_059 = 2.2354834900E-02 + progress = 0.254369 +RE_060 = 2.0005341483E-02 + progress = 0.105100 +RE_061 = 2.0091405046E-02 - progress =-0.004302 +RE_062 = 1.8480127724E-02 + progress = 0.080197 +RE_063 = 1.8893919138E-02 - progress =-0.022391 +RE_064 = 1.7941656656E-02 + progress = 0.050400 +RE_065 = 1.7483960548E-02 + progress = 0.025510 +RE_066 = 1.4979200685E-02 + progress = 0.143260 +RE_067 = 1.3327483804E-02 + progress = 0.110267 +RE_068 = 1.2849073226E-02 + progress = 0.035897 +RE_069 = 1.1673764460E-02 + progress = 0.091470 +RE_070 = 1.1555908716E-02 + progress = 0.010096 +RE_071 = 1.0868927793E-02 + progress = 0.059448 +RE_072 = 1.0492147665E-02 + progress = 0.034666 +RE_073 = 1.0346354129E-02 + progress = 0.013895 +RE_074 = 9.8179044400E-03 + progress = 0.051076 +RE_075 = 8.1523596009E-03 + progress = 0.169644 +RE_076 = 8.1431501193E-03 + progress = 0.001130 +RE_077 = 8.1699287902E-03 - progress =-0.003288 +RE_078 = 7.3668440094E-03 + progress = 0.098298 +RE_079 = 6.8211275384E-03 + progress = 0.074077 +RE_080 = 6.0853149590E-03 + progress = 0.107873 +RE_081 = 4.6474254614E-03 + progress = 0.236288 +RE_082 = 3.2153883851E-03 + progress = 0.308136 +RE_083 = 2.5839782787E-03 + progress = 0.196371 +RE_084 = 2.4894165397E-03 + progress = 0.036595 +RE_085 = 2.2742032101E-03 + progress = 0.086451 +RE_086 = 2.1517697169E-03 + progress = 0.053836 +RE_087 = 1.9818413774E-03 + progress = 0.078971 +RE_088 = 1.9135171555E-03 + progress = 0.034475 +RE_089 = 1.5706486031E-03 + progress = 0.179182 +RE_090 = 1.6577753497E-03 - progress =-0.055472 +RE_091 = 5.9338217451E-04 + progress = 0.642061 +RE_092 = 4.9464332399E-04 + progress = 0.166400 +RE_093 = 4.8149136320E-04 + progress = 0.026589 +RE_094 = 2.3526565196E-04 + progress = 0.511381 +RE_095 = 1.6801008834E-04 + progress = 0.285871 +RE_096 = 1.4314006267E-04 + progress = 0.148027 +RE_097 = 1.0150212039E-04 + progress = 0.290890 +RE_098 = 4.3341246808E-05 + progress = 0.573002 +RE_099 = 3.8996601699E-05 + progress = 0.100243 +RE_100 = 3.7478913458E-05 + progress = 0.038918 +RE_101 = 3.0911305553E-05 + progress = 0.175235 +RE_102 = 3.0221560163E-05 + progress = 0.022314 +RE_103 = 2.7000572197E-05 + progress = 0.106579 +RE_104 = 1.5900693645E-05 + progress = 0.411098 +RE_105 = 1.3870966216E-05 + progress = 0.127650 +RE_106 = 1.2081076510E-05 + progress = 0.129039 +RE_107 = 1.2212668755E-05 - progress =-0.010892 +RE_108 = 9.3639624225E-06 + progress = 0.233258 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 108 +Total number of matrix-vector products: 108 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0272 +--Everything below is processor times-- +Total time: 0.0245 + Initialization time: 0.0129 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0106 + make particle: 0.0001 + Internal fields: 0.0104 + one solution: 0.0104 + matvec products: 0.0091 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0008 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.37/CrossSec-Y new file mode 100644 index 00000000..d167d6e0 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.37/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.005869156e-25 +Qext = 2.948396438e-29 +Cabs = 4.795346306e-25 +Qabs = 2.354127538e-29 +Cenh = 6.0058691562E-25 +Crad = 1.2105228503E-25 + +EELS and Cathodoluminescence + +Peels = 1.2833076139E-03 +Pcl = 2.5865917992E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.37/log new file mode 100644 index 00000000..1164d59b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.37/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.37 -grid 5 -lambda 367.9056333044844 -m 0.07 1.66 ' +lambda: 367.9056333 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 0.07+1.66i +Dipoles/lambda: 12.2635 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.375192479 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:29952.03279+7277.013807i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.7488321473E-01 + progress = 0.025117 +RE_002 = 9.6039096289E-01 + progress = 0.014866 +RE_003 = 9.9011087942E-01 - progress =-0.030946 +RE_004 = 1.0310059561E+00 - progress =-0.041304 +RE_005 = 1.0287562755E+00 -+ progress = 0.002182 +RE_006 = 1.0227914136E+00 -+ progress = 0.005798 +RE_007 = 9.4050053855E-01 + progress = 0.080457 +RE_008 = 9.0258669334E-01 + progress = 0.040312 +RE_009 = 8.7822045193E-01 + progress = 0.026996 +RE_010 = 8.6289560260E-01 + progress = 0.017450 +RE_011 = 7.8861220670E-01 + progress = 0.086086 +RE_012 = 7.7971790547E-01 + progress = 0.011278 +RE_013 = 7.1022884470E-01 + progress = 0.089121 +RE_014 = 6.1928556788E-01 + progress = 0.128048 +RE_015 = 4.8043904292E-01 + progress = 0.224204 +RE_016 = 4.5932889670E-01 + progress = 0.043939 +RE_017 = 4.1970539704E-01 + progress = 0.086264 +RE_018 = 4.1505778445E-01 + progress = 0.011074 +RE_019 = 4.1712856984E-01 - progress =-0.004989 +RE_020 = 4.0319610307E-01 + progress = 0.033401 +RE_021 = 3.9737700730E-01 + progress = 0.014432 +RE_022 = 3.6959756260E-01 + progress = 0.069907 +RE_023 = 2.9275156819E-01 + progress = 0.207918 +RE_024 = 2.8750136412E-01 + progress = 0.017934 +RE_025 = 2.5635748435E-01 + progress = 0.108326 +RE_026 = 2.1452564036E-01 + progress = 0.163178 +RE_027 = 2.1069061860E-01 + progress = 0.017877 +RE_028 = 1.9472358141E-01 + progress = 0.075784 +RE_029 = 1.8953043065E-01 + progress = 0.026669 +RE_030 = 1.7418648874E-01 + progress = 0.080958 +RE_031 = 1.7470183942E-01 - progress =-0.002959 +RE_032 = 1.7785543213E-01 - progress =-0.018051 +RE_033 = 1.8385168739E-01 - progress =-0.033714 +RE_034 = 1.8404017132E-01 - progress =-0.001025 +RE_035 = 1.8892972941E-01 - progress =-0.026568 +RE_036 = 1.8809644797E-01 -+ progress = 0.004411 +RE_037 = 1.8315411141E-01 -+ progress = 0.026276 +RE_038 = 1.7652427703E-01 -+ progress = 0.036198 +RE_039 = 1.7612214577E-01 -+ progress = 0.002278 +RE_040 = 1.7656554460E-01 - progress =-0.002518 +RE_041 = 1.7365772026E-01 + progress = 0.016469 +RE_042 = 1.6589053146E-01 + progress = 0.044727 +RE_043 = 1.6262150601E-01 + progress = 0.019706 +RE_044 = 1.6177556010E-01 + progress = 0.005202 +RE_045 = 1.6185244720E-01 - progress =-0.000475 +RE_046 = 1.6249807747E-01 - progress =-0.003989 +RE_047 = 1.6354809368E-01 - progress =-0.006462 +RE_048 = 1.6350993630E-01 -+ progress = 0.000233 +RE_049 = 1.6447694618E-01 - progress =-0.005914 +RE_050 = 1.4976321751E-01 + progress = 0.089458 +RE_051 = 1.4659592141E-01 + progress = 0.021149 +RE_052 = 1.4812099275E-01 - progress =-0.010403 +RE_053 = 1.4839372141E-01 - progress =-0.001841 +RE_054 = 1.4768780423E-01 -+ progress = 0.004757 +RE_055 = 1.3351866059E-01 + progress = 0.095940 +RE_056 = 1.2557809933E-01 + progress = 0.059472 +RE_057 = 1.1513937803E-01 + progress = 0.083125 +RE_058 = 1.1155477150E-01 + progress = 0.031133 +RE_059 = 1.1345011116E-01 - progress =-0.016990 +RE_060 = 1.1128082920E-01 + progress = 0.019121 +RE_061 = 1.1279104724E-01 - progress =-0.013571 +RE_062 = 1.1370391798E-01 - progress =-0.008093 +RE_063 = 9.9762139974E-02 + progress = 0.122615 +RE_064 = 9.5835259950E-02 + progress = 0.039362 +RE_065 = 7.8545107407E-02 + progress = 0.180415 +RE_066 = 6.8273375498E-02 + progress = 0.130775 +RE_067 = 6.0032947040E-02 + progress = 0.120698 +RE_068 = 4.8305486947E-02 + progress = 0.195350 +RE_069 = 3.9590810073E-02 + progress = 0.180408 +RE_070 = 3.3882271569E-02 + progress = 0.144188 +RE_071 = 2.6264456030E-02 + progress = 0.224832 +RE_072 = 2.5298354441E-02 + progress = 0.036784 +RE_073 = 2.5617391665E-02 - progress =-0.012611 +RE_074 = 2.5017715237E-02 + progress = 0.023409 +RE_075 = 2.4634297077E-02 + progress = 0.015326 +RE_076 = 2.4598770156E-02 + progress = 0.001442 +RE_077 = 2.4351489308E-02 + progress = 0.010053 +RE_078 = 2.4116149975E-02 + progress = 0.009664 +RE_079 = 2.3842287703E-02 + progress = 0.011356 +RE_080 = 2.2818333404E-02 + progress = 0.042947 +RE_081 = 2.2352074901E-02 + progress = 0.020434 +RE_082 = 2.1511791616E-02 + progress = 0.037593 +RE_083 = 2.1407488751E-02 + progress = 0.004849 +RE_084 = 2.1457205912E-02 - progress =-0.002322 +RE_085 = 2.0832562446E-02 + progress = 0.029111 +RE_086 = 2.0213649318E-02 + progress = 0.029709 +RE_087 = 1.9741646514E-02 + progress = 0.023351 +RE_088 = 1.9730691138E-02 + progress = 0.000555 +RE_089 = 1.7335717574E-02 + progress = 0.121383 +RE_090 = 1.5969246409E-02 + progress = 0.078824 +RE_091 = 1.3026306294E-02 + progress = 0.184288 +RE_092 = 1.2528087943E-02 + progress = 0.038247 +RE_093 = 1.2525054168E-02 + progress = 0.000242 +RE_094 = 7.1127487769E-03 + progress = 0.432118 +RE_095 = 5.3557136738E-03 + progress = 0.247026 +RE_096 = 4.7666367140E-03 + progress = 0.109990 +RE_097 = 4.6911682747E-03 + progress = 0.015833 +RE_098 = 4.6466006766E-03 + progress = 0.009500 +RE_099 = 3.8805231558E-03 + progress = 0.164868 +RE_100 = 3.8468363487E-03 + progress = 0.008681 +RE_101 = 3.6475468639E-03 + progress = 0.051806 +RE_102 = 2.6244513297E-03 + progress = 0.280489 +RE_103 = 2.1617195613E-03 + progress = 0.176316 +RE_104 = 1.7567032310E-03 + progress = 0.187358 +RE_105 = 1.5295024013E-03 + progress = 0.129334 +RE_106 = 1.3700115991E-03 + progress = 0.104276 +RE_107 = 1.1148853705E-03 + progress = 0.186222 +RE_108 = 1.0828387477E-03 + progress = 0.028744 +RE_109 = 1.0809902961E-03 + progress = 0.001707 +RE_110 = 1.0604433781E-03 + progress = 0.019007 +RE_111 = 9.9839677696E-04 + progress = 0.058510 +RE_112 = 9.7880285755E-04 + progress = 0.019625 +RE_113 = 7.4020743096E-04 + progress = 0.243762 +RE_114 = 4.1482599816E-04 + progress = 0.439581 +RE_115 = 4.3356058367E-04 - progress =-0.045163 +RE_116 = 4.2817805517E-04 -+ progress = 0.012415 +RE_117 = 2.7181528281E-04 + progress = 0.365182 +RE_118 = 1.6027492293E-04 + progress = 0.410354 +RE_119 = 2.5232470066E-05 + progress = 0.842568 +RE_120 = 2.4117819615E-05 + progress = 0.044175 +RE_121 = 2.4101530032E-05 + progress = 0.000675 +RE_122 = 2.3950354253E-05 + progress = 0.006272 +RE_123 = 1.4620979443E-05 + progress = 0.389530 +RE_124 = 1.4091628348E-05 + progress = 0.036205 +RE_125 = 8.5717659916E-06 + progress = 0.391712 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0266 +--Everything below is processor times-- +Total time: 0.0256 + Initialization time: 0.0125 + init interaction: 0.0000 + init Dmatrix: 0.0018 + FFT setup: 0.0100 + make particle: 0.0001 + Internal fields: 0.0125 + one solution: 0.0125 + matvec products: 0.0112 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.5/CrossSec-Y new file mode 100644 index 00000000..820cd00a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.5489953e-24 +Qext = 7.604315222e-29 +Cabs = 1.459077478e-24 +Qabs = 7.162891379e-29 +Cenh = 1.5489952997E-24 +Crad = 8.9917821369E-26 + +EELS and Cathodoluminescence + +Peels = 3.1868884409E-03 +Pcl = 1.8499608463E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.5/log new file mode 100644 index 00000000..879ff5ff --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.5/log @@ -0,0 +1,180 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.5 -grid 5 -lambda 354.24056692460357 -m 0.1 1.42 ' +lambda: 354.2405669 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 0.1+1.42i +Dipoles/lambda: 11.808 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.428241447 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:7979.4003+68054.61403i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.9360805828E-01 + progress = 0.006392 +RE_002 = 9.4957030537E-01 + progress = 0.044321 +RE_003 = 9.7752229148E-01 - progress =-0.029436 +RE_004 = 1.0146528163E+00 - progress =-0.037984 +RE_005 = 9.5033477302E-01 -+ progress = 0.063389 +RE_006 = 9.4625316252E-01 + progress = 0.004295 +RE_007 = 8.3243701130E-01 + progress = 0.120281 +RE_008 = 7.9409337857E-01 + progress = 0.046062 +RE_009 = 7.9333525716E-01 + progress = 0.000955 +RE_010 = 7.9320158786E-01 + progress = 0.000168 +RE_011 = 7.6547325063E-01 + progress = 0.034957 +RE_012 = 7.7086188441E-01 - progress =-0.007040 +RE_013 = 7.5780833255E-01 + progress = 0.016934 +RE_014 = 7.1508289649E-01 + progress = 0.056380 +RE_015 = 6.7113291903E-01 + progress = 0.061461 +RE_016 = 6.3077077281E-01 + progress = 0.060140 +RE_017 = 5.5734957253E-01 + progress = 0.116399 +RE_018 = 5.5741598540E-01 - progress =-0.000119 +RE_019 = 5.4932908073E-01 + progress = 0.014508 +RE_020 = 5.4806059564E-01 + progress = 0.002309 +RE_021 = 5.3615805622E-01 + progress = 0.021718 +RE_022 = 4.9923667754E-01 + progress = 0.068863 +RE_023 = 4.1452847422E-01 + progress = 0.169675 +RE_024 = 3.8297468616E-01 + progress = 0.076120 +RE_025 = 3.6166134386E-01 + progress = 0.055652 +RE_026 = 3.1364295828E-01 + progress = 0.132772 +RE_027 = 3.0195707162E-01 + progress = 0.037259 +RE_028 = 2.9357370135E-01 + progress = 0.027763 +RE_029 = 2.9568259154E-01 - progress =-0.007184 +RE_030 = 2.8700070491E-01 + progress = 0.029362 +RE_031 = 2.7823362334E-01 + progress = 0.030547 +RE_032 = 2.7626351282E-01 + progress = 0.007081 +RE_033 = 2.7239327124E-01 + progress = 0.014009 +RE_034 = 2.7448463348E-01 - progress =-0.007678 +RE_035 = 2.6315391467E-01 + progress = 0.041280 +RE_036 = 2.5944721881E-01 + progress = 0.014086 +RE_037 = 2.3004621395E-01 + progress = 0.113322 +RE_038 = 2.1999547282E-01 + progress = 0.043690 +RE_039 = 2.1772746012E-01 + progress = 0.010309 +RE_040 = 2.1753326727E-01 + progress = 0.000892 +RE_041 = 2.2091697999E-01 - progress =-0.015555 +RE_042 = 2.2988802862E-01 - progress =-0.040608 +RE_043 = 2.3028366238E-01 - progress =-0.001721 +RE_044 = 2.2098738749E-01 -+ progress = 0.040369 +RE_045 = 2.1268227344E-01 + progress = 0.037582 +RE_046 = 9.6252193978E-02 + progress = 0.547437 +RE_047 = 7.9226107967E-02 + progress = 0.176890 +RE_048 = 8.3662339373E-02 - progress =-0.055995 +RE_049 = 8.8665390914E-02 - progress =-0.059801 +RE_050 = 6.1393103206E-02 + progress = 0.307587 +RE_051 = 6.3937472236E-02 - progress =-0.041444 +RE_052 = 6.2896706247E-02 -+ progress = 0.016278 +RE_053 = 5.4578453946E-02 + progress = 0.132253 +RE_054 = 5.3101507255E-02 + progress = 0.027061 +RE_055 = 4.8579729337E-02 + progress = 0.085153 +RE_056 = 4.2544026398E-02 + progress = 0.124243 +RE_057 = 3.5301354425E-02 + progress = 0.170239 +RE_058 = 3.5561355661E-02 - progress =-0.007365 +RE_059 = 2.9383841751E-02 + progress = 0.173714 +RE_060 = 2.8291843801E-02 + progress = 0.037163 +RE_061 = 2.4433266364E-02 + progress = 0.136385 +RE_062 = 2.4299861323E-02 + progress = 0.005460 +RE_063 = 2.0504000321E-02 + progress = 0.156209 +RE_064 = 1.8159608248E-02 + progress = 0.114338 +RE_065 = 1.6213097775E-02 + progress = 0.107189 +RE_066 = 1.5771778869E-02 + progress = 0.027220 +RE_067 = 1.6158051619E-02 - progress =-0.024491 +RE_068 = 1.3261962100E-02 + progress = 0.179235 +RE_069 = 1.3727235665E-02 - progress =-0.035083 +RE_070 = 1.2526405465E-02 + progress = 0.087478 +RE_071 = 1.2308550586E-02 + progress = 0.017392 +RE_072 = 1.1050148871E-02 + progress = 0.102238 +RE_073 = 1.1454644019E-02 - progress =-0.036605 +RE_074 = 1.0377673823E-02 + progress = 0.094020 +RE_075 = 1.0391603132E-02 - progress =-0.001342 +RE_076 = 8.8572226949E-03 + progress = 0.147656 +RE_077 = 7.4218309392E-03 + progress = 0.162059 +RE_078 = 7.0214727205E-03 + progress = 0.053943 +RE_079 = 6.7478985855E-03 + progress = 0.038963 +RE_080 = 5.0925056773E-03 + progress = 0.245320 +RE_081 = 4.3036885988E-03 + progress = 0.154898 +RE_082 = 3.7525433351E-03 + progress = 0.128063 +RE_083 = 3.2155111515E-03 + progress = 0.143112 +RE_084 = 2.2746152078E-03 + progress = 0.292612 +RE_085 = 2.2965756725E-03 - progress =-0.009655 +RE_086 = 2.2704572725E-03 + progress = 0.011373 +RE_087 = 1.9374407174E-03 + progress = 0.146674 +RE_088 = 1.8251868003E-03 + progress = 0.057939 +RE_089 = 1.7517339350E-03 + progress = 0.040244 +RE_090 = 1.2232783849E-03 + progress = 0.301676 +RE_091 = 8.1998483012E-04 + progress = 0.329683 +RE_092 = 6.2880961609E-04 + progress = 0.233145 +RE_093 = 6.1307922685E-04 + progress = 0.025016 +RE_094 = 6.0321424458E-04 + progress = 0.016091 +RE_095 = 5.5099286339E-04 + progress = 0.086572 +RE_096 = 5.5847828205E-04 - progress =-0.013585 +RE_097 = 3.5600359349E-04 + progress = 0.362547 +RE_098 = 3.4436489384E-04 + progress = 0.032693 +RE_099 = 3.2547852504E-04 + progress = 0.054844 +RE_100 = 3.0004117953E-04 + progress = 0.078154 +RE_101 = 3.1315906707E-04 - progress =-0.043720 +RE_102 = 3.2926373306E-04 - progress =-0.051426 +RE_103 = 1.5033865857E-04 + progress = 0.543410 +RE_104 = 1.4724375630E-04 + progress = 0.020586 +RE_105 = 1.2130283597E-04 + progress = 0.176177 +RE_106 = 1.2097109600E-04 + progress = 0.002735 +RE_107 = 1.1143780332E-04 + progress = 0.078806 +RE_108 = 1.0373013376E-04 + progress = 0.069166 +RE_109 = 7.2259897570E-05 + progress = 0.303386 +RE_110 = 7.0510298233E-05 + progress = 0.024213 +RE_111 = 7.0856681864E-05 - progress =-0.004913 +RE_112 = 5.7687026829E-05 + progress = 0.185863 +RE_113 = 2.2745126918E-05 + progress = 0.605715 +RE_114 = 2.4165005639E-05 - progress =-0.062426 +RE_115 = 2.4843270734E-05 - progress =-0.028068 +RE_116 = 2.0466475605E-05 + progress = 0.176176 +RE_117 = 7.6536828545E-06 + progress = 0.626038 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 117 +Total number of matrix-vector products: 117 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0255 +--Everything below is processor times-- +Total time: 0.0252 + Initialization time: 0.0127 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0104 + make particle: 0.0001 + Internal fields: 0.0118 + one solution: 0.0118 + matvec products: 0.0105 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.62/CrossSec-Y new file mode 100644 index 00000000..26d4967b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.62/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.422565689e-24 +Qext = 6.983647998e-29 +Cabs = 1.231349767e-24 +Qabs = 6.044932338e-29 +Cenh = 1.4225656889E-24 +Crad = 1.9121592173E-25 + +EELS and Cathodoluminescence + +Peels = 2.8297532315E-03 +Pcl = 3.8036477095E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.62/log new file mode 100644 index 00000000..abf5044f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.62/log @@ -0,0 +1,145 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.62 -grid 5 -lambda 342.49778570058356 -m 0.14 1.14 ' +lambda: 342.4977857 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 0.14+1.14i +Dipoles/lambda: 11.4166 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.477209725 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:-16000.02427+9950.971095i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0010023512E+00 - progress =-0.001002 +RE_002 = 9.5160570940E-01 + progress = 0.049347 +RE_003 = 9.8333588442E-01 - progress =-0.033344 +RE_004 = 1.0178720887E+00 - progress =-0.035121 +RE_005 = 8.4644555961E-01 + progress = 0.168417 +RE_006 = 8.6773818989E-01 - progress =-0.025155 +RE_007 = 7.0097184088E-01 + progress = 0.192185 +RE_008 = 6.9191681331E-01 + progress = 0.012918 +RE_009 = 6.4290947415E-01 + progress = 0.070828 +RE_010 = 6.2720759300E-01 + progress = 0.024423 +RE_011 = 5.1746161862E-01 + progress = 0.174976 +RE_012 = 5.2026381430E-01 - progress =-0.005415 +RE_013 = 5.0029668900E-01 + progress = 0.038379 +RE_014 = 4.7631912494E-01 + progress = 0.047927 +RE_015 = 4.6126736726E-01 + progress = 0.031600 +RE_016 = 4.2945557101E-01 + progress = 0.068966 +RE_017 = 2.6715121988E-01 + progress = 0.377930 +RE_018 = 2.7479504235E-01 - progress =-0.028612 +RE_019 = 2.5831418211E-01 + progress = 0.059975 +RE_020 = 2.5209246768E-01 + progress = 0.024086 +RE_021 = 2.4918892556E-01 + progress = 0.011518 +RE_022 = 2.3633505599E-01 + progress = 0.051583 +RE_023 = 1.3718097029E-01 + progress = 0.419549 +RE_024 = 1.2891563715E-01 + progress = 0.060251 +RE_025 = 1.0713623293E-01 + progress = 0.168943 +RE_026 = 9.8730971914E-02 + progress = 0.078454 +RE_027 = 7.7657210897E-02 + progress = 0.213446 +RE_028 = 7.3294852451E-02 + progress = 0.056175 +RE_029 = 7.3754336651E-02 - progress =-0.006269 +RE_030 = 7.4215892527E-02 - progress =-0.006258 +RE_031 = 7.4593456275E-02 - progress =-0.005087 +RE_032 = 7.3202512704E-02 + progress = 0.018647 +RE_033 = 7.2807806269E-02 + progress = 0.005392 +RE_034 = 7.2688458584E-02 + progress = 0.001639 +RE_035 = 7.2101206396E-02 + progress = 0.008079 +RE_036 = 7.1668160757E-02 + progress = 0.006006 +RE_037 = 7.1638489380E-02 + progress = 0.000414 +RE_038 = 5.6528713598E-02 + progress = 0.210917 +RE_039 = 5.6154780154E-02 + progress = 0.006615 +RE_040 = 4.3275457025E-02 + progress = 0.229354 +RE_041 = 4.0733361207E-02 + progress = 0.058742 +RE_042 = 3.6001745389E-02 + progress = 0.116161 +RE_043 = 3.0660190428E-02 + progress = 0.148369 +RE_044 = 2.6578217316E-02 + progress = 0.133136 +RE_045 = 2.2891717171E-02 + progress = 0.138704 +RE_046 = 2.1681828009E-02 + progress = 0.052853 +RE_047 = 7.9731488136E-03 + progress = 0.632266 +RE_048 = 6.7047775796E-03 + progress = 0.159080 +RE_049 = 4.6405716828E-03 + progress = 0.307871 +RE_050 = 4.0474734383E-03 + progress = 0.127807 +RE_051 = 3.7066116476E-03 + progress = 0.084216 +RE_052 = 3.5563780044E-03 + progress = 0.040531 +RE_053 = 3.6885925235E-03 - progress =-0.037177 +RE_054 = 3.7359360519E-03 - progress =-0.012835 +RE_055 = 4.2555796271E-03 - progress =-0.139093 +RE_056 = 1.2046984303E-03 + progress = 0.716913 +RE_057 = 1.3994332529E-03 - progress =-0.161646 +RE_058 = 1.1324233977E-03 + progress = 0.190799 +RE_059 = 7.8622628029E-04 + progress = 0.305713 +RE_060 = 7.6094556382E-04 + progress = 0.032155 +RE_061 = 5.9354226063E-04 + progress = 0.219994 +RE_062 = 5.5763429498E-04 + progress = 0.060498 +RE_063 = 4.7132171282E-04 + progress = 0.154783 +RE_064 = 4.9477181389E-04 - progress =-0.049754 +RE_065 = 4.4307969052E-04 + progress = 0.104477 +RE_066 = 4.5458545649E-04 - progress =-0.025968 +RE_067 = 4.1125905619E-04 + progress = 0.095310 +RE_068 = 3.8712435641E-04 + progress = 0.058685 +RE_069 = 3.1957927619E-04 + progress = 0.174479 +RE_070 = 2.9867834084E-04 + progress = 0.065401 +RE_071 = 2.7979363148E-04 + progress = 0.063228 +RE_072 = 2.5934512092E-04 + progress = 0.073084 +RE_073 = 1.9316661435E-04 + progress = 0.255175 +RE_074 = 1.1549163957E-04 + progress = 0.402114 +RE_075 = 6.8002535012E-05 + progress = 0.411191 +RE_076 = 6.1290592213E-05 + progress = 0.098701 +RE_077 = 6.0593013607E-05 + progress = 0.011381 +RE_078 = 4.3441822006E-05 + progress = 0.283056 +RE_079 = 3.7295491102E-05 + progress = 0.141484 +RE_080 = 2.1789813160E-05 + progress = 0.415752 +RE_081 = 1.9205230741E-05 + progress = 0.118614 +RE_082 = 8.5044339782E-06 + progress = 0.557181 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 82 +Total number of matrix-vector products: 82 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0217 +--Everything below is processor times-- +Total time: 0.0213 + Initialization time: 0.0127 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0104 + make particle: 0.0001 + Internal fields: 0.0080 + one solution: 0.0080 + matvec products: 0.0070 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.74/CrossSec-Y new file mode 100644 index 00000000..db82154e --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 9.498694652e-25 +Qext = 4.663091511e-29 +Cabs = 8.157576212e-25 +Qabs = 4.004710729e-29 +Cenh = 9.4986946517E-25 +Crad = 1.3411184398E-25 + +EELS and Cathodoluminescence + +Peels = 1.8288459720E-03 +Pcl = 2.5821432803E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.74/log new file mode 100644 index 00000000..517c93cf --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.74/log @@ -0,0 +1,115 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.74 -grid 5 -lambda 331.5085519347894 -m 0.17 0.83 ' +lambda: 331.5085519 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 0.17+0.83i +Dipoles/lambda: 11.0503 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.526178004 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:-7372.221408+2910.028837i +x_0 = E_inc +RE_000 = 9.4978166138E-01 +RE_001 = 1.1052771657E+00 - progress =-0.163717 +RE_002 = 1.1121170156E+00 - progress =-0.006188 +RE_003 = 1.1145861590E+00 - progress =-0.002220 +RE_004 = 1.0697098986E+00 -+ progress = 0.040263 +RE_005 = 8.0957420859E-01 + progress = 0.243183 +RE_006 = 6.0454540241E-01 + progress = 0.253255 +RE_007 = 5.1591309714E-01 + progress = 0.146610 +RE_008 = 4.0937521230E-01 + progress = 0.206504 +RE_009 = 3.7197789118E-01 + progress = 0.091352 +RE_010 = 2.1750930577E-01 + progress = 0.415263 +RE_011 = 2.2066825121E-01 - progress =-0.014523 +RE_012 = 2.1856617399E-01 -+ progress = 0.009526 +RE_013 = 1.9782991656E-01 + progress = 0.094874 +RE_014 = 1.8328326112E-01 + progress = 0.073531 +RE_015 = 1.2818412774E-01 + progress = 0.300623 +RE_016 = 7.1126574645E-02 + progress = 0.445122 +RE_017 = 7.2586511459E-02 - progress =-0.020526 +RE_018 = 5.7392814617E-02 + progress = 0.209318 +RE_019 = 5.5124560555E-02 + progress = 0.039522 +RE_020 = 5.2678655929E-02 + progress = 0.044371 +RE_021 = 5.2844342153E-02 - progress =-0.003145 +RE_022 = 2.7825036627E-02 + progress = 0.473453 +RE_023 = 2.4132947438E-02 + progress = 0.132689 +RE_024 = 1.6425126061E-02 + progress = 0.319390 +RE_025 = 1.4043576172E-02 + progress = 0.144994 +RE_026 = 1.3052206089E-02 + progress = 0.070592 +RE_027 = 1.0199575214E-02 + progress = 0.218555 +RE_028 = 1.0600720920E-02 - progress =-0.039330 +RE_029 = 1.0634659758E-02 - progress =-0.003202 +RE_030 = 9.9849045971E-03 + progress = 0.061098 +RE_031 = 7.0653863035E-03 + progress = 0.292393 +RE_032 = 7.1444690684E-03 - progress =-0.011193 +RE_033 = 7.1313118802E-03 -+ progress = 0.001842 +RE_034 = 2.6454776507E-03 + progress = 0.629034 +RE_035 = 2.4239182088E-03 + progress = 0.083750 +RE_036 = 1.5774542514E-03 + progress = 0.349213 +RE_037 = 6.0494655093E-04 + progress = 0.616505 +RE_038 = 6.6007971253E-04 - progress =-0.091137 +RE_039 = 3.8402693327E-04 + progress = 0.418211 +RE_040 = 2.6703588867E-04 + progress = 0.304643 +RE_041 = 1.9472898503E-04 + progress = 0.270776 +RE_042 = 2.1036913013E-04 - progress =-0.080317 +RE_043 = 1.3507543688E-04 + progress = 0.357912 +RE_044 = 1.0730995132E-04 + progress = 0.205555 +RE_045 = 6.5495092909E-05 + progress = 0.389664 +RE_046 = 4.1362952935E-05 + progress = 0.368457 +RE_047 = 4.1882382439E-05 - progress =-0.012558 +RE_048 = 2.4001111356E-05 + progress = 0.426940 +RE_049 = 1.9670783140E-05 + progress = 0.180422 +RE_050 = 1.9761964282E-05 - progress =-0.004635 +RE_051 = 1.4908639419E-05 + progress = 0.245589 +RE_052 = 5.2705265955E-06 + progress = 0.646478 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 52 +Total number of matrix-vector products: 53 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0183 +--Everything below is processor times-- +Total time: 0.0180 + Initialization time: 0.0123 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0101 + make particle: 0.0001 + Internal fields: 0.0050 + one solution: 0.0050 + matvec products: 0.0044 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.87/CrossSec-Y new file mode 100644 index 00000000..ccdb3816 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.87/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.42937467e-25 +Qext = 1.192626652e-29 +Cabs = 2.342019321e-25 +Qabs = 1.149742235e-29 +Cenh = 2.4293746701E-25 +Crad = 8.7355348995E-27 + +EELS and Cathodoluminescence + +Peels = 4.5203112480E-04 +Pcl = 1.6254115576E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.87/log new file mode 100644 index 00000000..fd5924f1 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.87/log @@ -0,0 +1,72 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.87 -grid 5 -lambda 320.3726057457655 -m 0.81 0.39 ' +lambda: 320.3726057 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 0.81+0.39i +Dipoles/lambda: 10.6791 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.579226972 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:-814.5792564+1831.905728i +x_0 = E_inc +RE_000 = 2.4340374702E-01 +RE_001 = 1.6959492446E-01 + progress = 0.303236 +RE_002 = 4.4847578398E-02 + progress = 0.735561 +RE_003 = 2.6523096291E-02 + progress = 0.408595 +RE_004 = 4.3784803456E-03 + progress = 0.834918 +RE_005 = 9.7430011142E-04 + progress = 0.777480 +RE_006 = 2.0486325997E-04 + progress = 0.789733 +RE_007 = 6.7059217715E-05 + progress = 0.672664 +RE_008 = 1.7223316414E-05 + progress = 0.743163 +RE_009 = 8.7477091127E-06 + progress = 0.492101 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 9 +Total number of matrix-vector products: 10 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0146 +--Everything below is processor times-- +Total time: 0.0141 + Initialization time: 0.0123 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0102 + make particle: 0.0001 + Internal fields: 0.0011 + one solution: 0.0011 + matvec products: 0.0009 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.99/CrossSec-Y new file mode 100644 index 00000000..3622bcd8 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.99/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.957609201e-25 +Qext = 1.451947122e-29 +Cabs = 2.810449541e-25 +Qabs = 1.37970362e-29 +Cenh = 2.9576092008E-25 +Crad = 1.4715966029E-26 + +EELS and Cathodoluminescence + +Peels = 5.3376820223E-04 +Pcl = 2.6558325317E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.99/log new file mode 100644 index 00000000..931153cf --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.99/log @@ -0,0 +1,74 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.99 -grid 5 -lambda 310.737339407547 -m 1.13 0.62 ' +lambda: 310.7373394 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 1.13+0.62i +Dipoles/lambda: 10.3579 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.62819525 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:1031.093691+2623.008375i +x_0 = E_inc +RE_000 = 3.4607862085E-01 +RE_001 = 2.9480762069E-01 + progress = 0.148148 +RE_002 = 9.3337104251E-02 + progress = 0.683397 +RE_003 = 5.9089158077E-02 + progress = 0.366927 +RE_004 = 1.4615571886E-02 + progress = 0.752652 +RE_005 = 4.5509635558E-03 + progress = 0.688622 +RE_006 = 1.2760771684E-03 + progress = 0.719603 +RE_007 = 5.4322557065E-04 + progress = 0.574300 +RE_008 = 1.8247633523E-04 + progress = 0.664087 +RE_009 = 9.8322042776E-05 + progress = 0.461179 +RE_010 = 1.5403759514E-05 + progress = 0.843334 +RE_011 = 6.1837087146E-06 + progress = 0.598558 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 11 +Total number of matrix-vector products: 12 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0148 +--Everything below is processor times-- +Total time: 0.0147 + Initialization time: 0.0128 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0106 + make particle: 0.0001 + Internal fields: 0.0013 + one solution: 0.0013 + matvec products: 0.0011 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0002 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.12/CrossSec-Y new file mode 100644 index 00000000..32989bff --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.550382751e-25 +Qext = 1.742951034e-29 +Cabs = 3.269270656e-25 +Qabs = 1.604947712e-29 +Cenh = 3.5503827509E-25 +Crad = 2.8111209436E-26 + +EELS and Cathodoluminescence + +Peels = 6.2052997378E-04 +Pcl = 4.9132302848E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.12/log new file mode 100644 index 00000000..dcc0ee9d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.12/log @@ -0,0 +1,79 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.12 -grid 5 -lambda 300.9325204456584 -m 1.34 0.96 ' +lambda: 300.9325204 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 1.34+0.96i +Dipoles/lambda: 10.0311 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.681244218 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:2710.657449+3343.671168i +x_0 = E_inc +RE_000 = 5.3474466094E-01 +RE_001 = 5.0833304691E-01 + progress = 0.049391 +RE_002 = 2.6866251797E-01 + progress = 0.471483 +RE_003 = 1.5301270631E-01 + progress = 0.430465 +RE_004 = 7.1276281089E-02 + progress = 0.534181 +RE_005 = 3.2467161060E-02 + progress = 0.544489 +RE_006 = 1.4190618443E-02 + progress = 0.562924 +RE_007 = 8.8817610831E-03 + progress = 0.374110 +RE_008 = 4.8702870093E-03 + progress = 0.451653 +RE_009 = 2.7568291181E-03 + progress = 0.433949 +RE_010 = 7.1367808995E-04 + progress = 0.741124 +RE_011 = 5.0977435206E-04 + progress = 0.285708 +RE_012 = 3.7767259670E-04 + progress = 0.259138 +RE_013 = 8.6406153787E-05 + progress = 0.771214 +RE_014 = 4.4145814475E-05 + progress = 0.489089 +RE_015 = 1.5949541428E-05 + progress = 0.638708 +RE_016 = 4.6836359321E-06 + progress = 0.706347 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 16 +Total number of matrix-vector products: 17 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0150 +--Everything below is processor times-- +Total time: 0.0148 + Initialization time: 0.0124 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0101 + make particle: 0.0001 + Internal fields: 0.0018 + one solution: 0.0018 + matvec products: 0.0015 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.24/CrossSec-Y new file mode 100644 index 00000000..f34bcc7d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.24/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.74497468e-25 +Qext = 1.838479947e-29 +Cabs = 3.403456689e-25 +Qabs = 1.670822211e-29 +Cenh = 3.7449746795E-25 +Crad = 3.4151799017E-26 + +EELS and Cathodoluminescence + +Peels = 6.3601569737E-04 +Pcl = 5.8000606484E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.24/log new file mode 100644 index 00000000..bbe4d3f9 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.24/log @@ -0,0 +1,83 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.24 -grid 5 -lambda 292.4155623198378 -m 1.39 1.16 ' +lambda: 292.4155623 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 1.39+1.16i +Dipoles/lambda: 9.74719 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.730212496 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:3519.034953+3649.005194i +x_0 = E_inc +RE_000 = 6.3627904863E-01 +RE_001 = 6.3162215185E-01 + progress = 0.007319 +RE_002 = 4.2769588400E-01 + progress = 0.322861 +RE_003 = 2.0500050925E-01 + progress = 0.520686 +RE_004 = 1.2526912736E-01 + progress = 0.388933 +RE_005 = 6.3627878488E-02 + progress = 0.492071 +RE_006 = 3.4278267553E-02 + progress = 0.461270 +RE_007 = 2.5396180979E-02 + progress = 0.259117 +RE_008 = 1.4254049268E-02 + progress = 0.438733 +RE_009 = 9.1324312234E-03 + progress = 0.359310 +RE_010 = 3.0593094407E-03 + progress = 0.665006 +RE_011 = 2.9154993154E-03 + progress = 0.047007 +RE_012 = 2.1487314152E-03 + progress = 0.262997 +RE_013 = 4.8957186307E-04 + progress = 0.772158 +RE_014 = 3.3977039715E-04 + progress = 0.305985 +RE_015 = 1.3376156364E-04 + progress = 0.606318 +RE_016 = 4.8078794284E-05 + progress = 0.640563 +RE_017 = 3.4970656286E-05 + progress = 0.272639 +RE_018 = 2.3979086400E-05 + progress = 0.314308 +RE_019 = 1.6230258933E-05 + progress = 0.323149 +RE_020 = 8.4141535621E-06 + progress = 0.481576 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 20 +Total number of matrix-vector products: 21 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0152 +--Everything below is processor times-- +Total time: 0.0151 + Initialization time: 0.0123 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0101 + make particle: 0.0001 + Internal fields: 0.0021 + one solution: 0.0021 + matvec products: 0.0018 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.36/CrossSec-Y new file mode 100644 index 00000000..49404331 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.36/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.714704654e-25 +Qext = 1.823619811e-29 +Cabs = 3.358721626e-25 +Qabs = 1.64886091e-29 +Cenh = 3.7147046543E-25 +Crad = 3.5598302825E-26 + +EELS and Cathodoluminescence + +Peels = 6.1351135630E-04 +Pcl = 5.8793269130E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.36/log new file mode 100644 index 00000000..979cda7e --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.36/log @@ -0,0 +1,85 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.36 -grid 5 -lambda 284.36742757709 -m 1.41 1.26 ' +lambda: 284.3674276 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 1.41+1.26i +Dipoles/lambda: 9.47891 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.779180774 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:3921.292767+3736.717752i +x_0 = E_inc +RE_000 = 6.8660104066E-01 +RE_001 = 7.0032697635E-01 - progress =-0.019991 +RE_002 = 5.3132445486E-01 + progress = 0.241319 +RE_003 = 2.2960796959E-01 + progress = 0.567857 +RE_004 = 1.6115934543E-01 + progress = 0.298111 +RE_005 = 8.4399657994E-02 + progress = 0.476297 +RE_006 = 5.1613116400E-02 + progress = 0.388468 +RE_007 = 4.2005159178E-02 + progress = 0.186153 +RE_008 = 2.0972657337E-02 + progress = 0.500712 +RE_009 = 1.5083547244E-02 + progress = 0.280799 +RE_010 = 5.9911912780E-03 + progress = 0.602800 +RE_011 = 5.9873492889E-03 + progress = 0.000641 +RE_012 = 5.1181030556E-03 + progress = 0.145180 +RE_013 = 1.2000081099E-03 + progress = 0.765537 +RE_014 = 8.2971203500E-04 + progress = 0.308578 +RE_015 = 3.3395730156E-04 + progress = 0.597502 +RE_016 = 1.4606450547E-04 + progress = 0.562625 +RE_017 = 9.7784193811E-05 + progress = 0.330541 +RE_018 = 8.8500613217E-05 + progress = 0.094939 +RE_019 = 5.2777698331E-05 + progress = 0.403646 +RE_020 = 3.0937047411E-05 + progress = 0.413823 +RE_021 = 1.1716828906E-05 + progress = 0.621269 +RE_022 = 4.4857305957E-06 + progress = 0.617155 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 22 +Total number of matrix-vector products: 23 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0160 +--Everything below is processor times-- +Total time: 0.0158 + Initialization time: 0.0128 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0106 + make particle: 0.0001 + Internal fields: 0.0023 + one solution: 0.0023 + matvec products: 0.0019 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.49/CrossSec-Y new file mode 100644 index 00000000..eedc33ca --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.49/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.636819261e-25 +Qext = 1.785384376e-29 +Cabs = 3.284593582e-25 +Qabs = 1.61247003e-29 +Cenh = 3.6368192611E-25 +Crad = 3.5222567929E-26 + +EELS and Cathodoluminescence + +Peels = 5.8325729970E-04 +Pcl = 5.6488426792E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.49/log new file mode 100644 index 00000000..c0532815 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.49/log @@ -0,0 +1,86 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.49 -grid 5 -lambda 276.1340722129426 -m 1.41 1.33 ' +lambda: 276.1340722 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 1.41+1.33i +Dipoles/lambda: 9.20447 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.832229742 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:4186.206212+3818.826347i +x_0 = E_inc +RE_000 = 7.2572780576E-01 +RE_001 = 7.5976391659E-01 - progress =-0.046899 +RE_002 = 6.2602508730E-01 + progress = 0.176027 +RE_003 = 2.4978317333E-01 + progress = 0.601001 +RE_004 = 1.9226762359E-01 + progress = 0.230262 +RE_005 = 1.0320111131E-01 + progress = 0.463242 +RE_006 = 7.0352711308E-02 + progress = 0.318295 +RE_007 = 6.2200108613E-02 + progress = 0.115882 +RE_008 = 2.6705030000E-02 + progress = 0.570659 +RE_009 = 2.1404504180E-02 + progress = 0.198484 +RE_010 = 1.0127377320E-02 + progress = 0.526858 +RE_011 = 9.3150705042E-03 + progress = 0.080209 +RE_012 = 8.6138391580E-03 + progress = 0.075279 +RE_013 = 2.8433872097E-03 + progress = 0.669905 +RE_014 = 1.3052168281E-03 + progress = 0.540964 +RE_015 = 6.0151639689E-04 + progress = 0.539144 +RE_016 = 3.7176685091E-04 + progress = 0.381951 +RE_017 = 2.5668902535E-04 + progress = 0.309543 +RE_018 = 1.9969299580E-04 + progress = 0.222043 +RE_019 = 1.0926054015E-04 + progress = 0.452857 +RE_020 = 7.6154608953E-05 + progress = 0.303000 +RE_021 = 2.1462315120E-05 + progress = 0.718174 +RE_022 = 1.3493739116E-05 + progress = 0.371282 +RE_023 = 8.0814174563E-06 + progress = 0.401099 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 23 +Total number of matrix-vector products: 24 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0165 +--Everything below is processor times-- +Total time: 0.0152 + Initialization time: 0.0123 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0101 + make particle: 0.0001 + Internal fields: 0.0023 + one solution: 0.0023 + matvec products: 0.0019 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.61/CrossSec-Y new file mode 100644 index 00000000..ec30471a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.61/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.578219133e-25 +Qext = 1.756616449e-29 +Cabs = 3.240581493e-25 +Qabs = 1.590863651e-29 +Cenh = 3.5782191334E-25 +Crad = 3.3763763996E-26 + +EELS and Cathodoluminescence + +Peels = 5.5892149709E-04 +Pcl = 5.2739345512E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.61/log new file mode 100644 index 00000000..034290ac --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.61/log @@ -0,0 +1,87 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.61 -grid 5 -lambda 268.9462004850569 -m 1.38 1.37 ' +lambda: 268.9462005 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 1.38+1.37i +Dipoles/lambda: 8.96487 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.88119802 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:4315.943686+3972.043849i +x_0 = E_inc +RE_000 = 7.5825490075E-01 +RE_001 = 8.1270178696E-01 - progress =-0.071806 +RE_002 = 7.0960130885E-01 + progress = 0.126861 +RE_003 = 2.6570926648E-01 + progress = 0.625551 +RE_004 = 2.1631085101E-01 + progress = 0.185912 +RE_005 = 1.1940933328E-01 + progress = 0.447973 +RE_006 = 8.8227936676E-02 + progress = 0.261130 +RE_007 = 8.1592184639E-02 + progress = 0.075211 +RE_008 = 3.0955001812E-02 + progress = 0.620613 +RE_009 = 2.7446654469E-02 + progress = 0.113337 +RE_010 = 1.4750290255E-02 + progress = 0.462583 +RE_011 = 1.2001213436E-02 + progress = 0.186374 +RE_012 = 1.1567747265E-02 + progress = 0.036119 +RE_013 = 7.1706631662E-03 + progress = 0.380116 +RE_014 = 1.5864979161E-03 + progress = 0.778752 +RE_015 = 1.0760936015E-03 + progress = 0.321718 +RE_016 = 7.4375178708E-04 + progress = 0.308841 +RE_017 = 4.0811407085E-04 + progress = 0.451277 +RE_018 = 3.0419546425E-04 + progress = 0.254631 +RE_019 = 1.9070670700E-04 + progress = 0.373078 +RE_020 = 1.2377537883E-04 + progress = 0.350965 +RE_021 = 3.4536938312E-05 + progress = 0.720971 +RE_022 = 2.7354394176E-05 + progress = 0.207967 +RE_023 = 1.5911198996E-05 + progress = 0.418331 +RE_024 = 9.8370073940E-06 + progress = 0.381756 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 24 +Total number of matrix-vector products: 25 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0140 +--Everything below is processor times-- +Total time: 0.0137 + Initialization time: 0.0106 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0084 + make particle: 0.0001 + Internal fields: 0.0024 + one solution: 0.0024 + matvec products: 0.0020 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.74/CrossSec-Y new file mode 100644 index 00000000..ee2d8fb9 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.482986402e-25 +Qext = 1.709864873e-29 +Cabs = 3.166251699e-25 +Qabs = 1.554373728e-29 +Cenh = 3.4829864021E-25 +Crad = 3.1673470308E-26 + +EELS and Cathodoluminescence + +Peels = 5.2912495271E-04 +Pcl = 4.8117395660E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.74/log new file mode 100644 index 00000000..2ed43016 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.74/log @@ -0,0 +1,89 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.74 -grid 5 -lambda 261.57003886837816 -m 1.35 1.39 ' +lambda: 261.5700389 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 1.35+1.39i +Dipoles/lambda: 8.719 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.934246988 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:4375.665646+4109.776311i +x_0 = E_inc +RE_000 = 7.8374365044E-01 +RE_001 = 8.5636909233E-01 - progress =-0.092665 +RE_002 = 7.8345366075E-01 + progress = 0.085145 +RE_003 = 2.7882106528E-01 + progress = 0.644113 +RE_004 = 2.3509647393E-01 + progress = 0.156820 +RE_005 = 1.3514889445E-01 + progress = 0.425134 +RE_006 = 1.0657577049E-01 + progress = 0.211420 +RE_007 = 9.4081769799E-02 + progress = 0.117231 +RE_008 = 3.4072017059E-02 + progress = 0.637847 +RE_009 = 3.3209567929E-02 + progress = 0.025313 +RE_010 = 2.0400232233E-02 + progress = 0.385712 +RE_011 = 1.9049434991E-02 + progress = 0.066215 +RE_012 = 1.9341974398E-02 - progress =-0.015357 +RE_013 = 1.6866751015E-02 + progress = 0.127972 +RE_014 = 2.2354357107E-03 + progress = 0.867465 +RE_015 = 2.1547686789E-03 + progress = 0.036086 +RE_016 = 1.1226831253E-03 + progress = 0.478977 +RE_017 = 5.6041972521E-04 + progress = 0.500821 +RE_018 = 4.2760400424E-04 + progress = 0.236993 +RE_019 = 3.2863120161E-04 + progress = 0.231459 +RE_020 = 1.3363331483E-04 + progress = 0.593364 +RE_021 = 5.3030933969E-05 + progress = 0.603161 +RE_022 = 4.7020715432E-05 + progress = 0.113334 +RE_023 = 2.8562288058E-05 + progress = 0.392559 +RE_024 = 1.8125040310E-05 + progress = 0.365421 +RE_025 = 1.0002052238E-05 + progress = 0.448164 +RE_026 = 4.4070201528E-06 + progress = 0.559388 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 26 +Total number of matrix-vector products: 27 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0164 +--Everything below is processor times-- +Total time: 0.0161 + Initialization time: 0.0128 + init interaction: 0.0000 + init Dmatrix: 0.0018 + FFT setup: 0.0104 + make particle: 0.0001 + Internal fields: 0.0026 + one solution: 0.0026 + matvec products: 0.0022 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.86/CrossSec-Y new file mode 100644 index 00000000..372e12fd --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.86/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.36570672e-25 +Qext = 1.652290026e-29 +Cabs = 3.07030346e-25 +Qabs = 1.507270896e-29 +Cenh = 3.3657067197E-25 +Crad = 2.9540326014E-26 + +EELS and Cathodoluminescence + +Peels = 4.9868327845E-04 +Pcl = 4.3768717391E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.86/log new file mode 100644 index 00000000..3d975847 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.86/log @@ -0,0 +1,89 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.86 -grid 5 -lambda 255.11151939014658 -m 1.33 1.39 ' +lambda: 255.1115194 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 1.33+1.39i +Dipoles/lambda: 8.50372 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 1.983215267 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:4361.901267+4194.749271i +x_0 = E_inc +RE_000 = 7.9724166582E-01 +RE_001 = 8.7731001084E-01 - progress =-0.100432 +RE_002 = 8.3140600396E-01 -+ progress = 0.052324 +RE_003 = 2.8637656557E-01 + progress = 0.655551 +RE_004 = 2.4495759341E-01 + progress = 0.144631 +RE_005 = 1.4726625387E-01 + progress = 0.398809 +RE_006 = 1.2126337518E-01 + progress = 0.176571 +RE_007 = 9.0370530002E-02 + progress = 0.254758 +RE_008 = 3.5979840490E-02 + progress = 0.601863 +RE_009 = 3.5678601075E-02 + progress = 0.008372 +RE_010 = 2.5312082759E-02 + progress = 0.290553 +RE_011 = 2.4220578847E-02 + progress = 0.043122 +RE_012 = 1.9477674464E-02 + progress = 0.195821 +RE_013 = 1.1555825097E-02 + progress = 0.406714 +RE_014 = 2.6785264292E-03 + progress = 0.768210 +RE_015 = 2.9074194181E-03 - progress =-0.085455 +RE_016 = 1.8755957753E-03 + progress = 0.354893 +RE_017 = 6.8302476485E-04 + progress = 0.635836 +RE_018 = 5.4571260303E-04 + progress = 0.201035 +RE_019 = 4.1824748898E-04 + progress = 0.233576 +RE_020 = 1.4019338270E-04 + progress = 0.664808 +RE_021 = 6.9246206331E-05 + progress = 0.506067 +RE_022 = 6.2240435298E-05 + progress = 0.101172 +RE_023 = 4.2305799831E-05 + progress = 0.320284 +RE_024 = 2.3634754316E-05 + progress = 0.441335 +RE_025 = 1.1782107604E-05 + progress = 0.501492 +RE_026 = 5.7803691894E-06 + progress = 0.509394 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 26 +Total number of matrix-vector products: 27 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0159 +--Everything below is processor times-- +Total time: 0.0158 + Initialization time: 0.0123 + init interaction: 0.0000 + init Dmatrix: 0.0016 + FFT setup: 0.0101 + make particle: 0.0001 + Internal fields: 0.0028 + one solution: 0.0028 + matvec products: 0.0024 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.98/CrossSec-Y new file mode 100644 index 00000000..a731e00a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.98/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.252391618e-25 +Qext = 1.596661468e-29 +Cabs = 2.97582228e-25 +Qabs = 1.460888272e-29 +Cenh = 3.2523916185E-25 +Crad = 2.7656933889E-26 + +EELS and Cathodoluminescence + +Peels = 4.7028193434E-04 +Pcl = 3.9990744944E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.98/log new file mode 100644 index 00000000..8f4d55b4 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.98/log @@ -0,0 +1,89 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.98 -grid 5 -lambda 248.96425386267316 -m 1.31 1.39 ' +lambda: 248.9642539 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 1.31+1.39i +Dipoles/lambda: 8.29881 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 2.032183545 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:4348.05389+4282.220544i +x_0 = E_inc +RE_000 = 8.1121845795E-01 +RE_001 = 8.8337541317E-01 - progress =-0.088949 +RE_002 = 8.7079499486E-01 -+ progress = 0.014241 +RE_003 = 2.9629499900E-01 + progress = 0.659742 +RE_004 = 2.5469721281E-01 + progress = 0.140393 +RE_005 = 1.6178631233E-01 + progress = 0.364790 +RE_006 = 1.3893558434E-01 + progress = 0.141240 +RE_007 = 8.3662164028E-02 + progress = 0.397835 +RE_008 = 4.0020809315E-02 + progress = 0.521638 +RE_009 = 3.7797995574E-02 + progress = 0.055541 +RE_010 = 3.0490788300E-02 + progress = 0.193323 +RE_011 = 3.0891787390E-02 - progress =-0.013151 +RE_012 = 1.6737993498E-02 + progress = 0.458173 +RE_013 = 1.2932190764E-02 + progress = 0.227375 +RE_014 = 3.1781016042E-03 + progress = 0.754249 +RE_015 = 3.4158640895E-03 - progress =-0.074813 +RE_016 = 2.0596833784E-03 + progress = 0.397024 +RE_017 = 8.8310682902E-04 + progress = 0.571241 +RE_018 = 6.0516417147E-04 + progress = 0.314733 +RE_019 = 4.2655534297E-04 + progress = 0.295141 +RE_020 = 1.6396844302E-04 + progress = 0.615599 +RE_021 = 9.0310368158E-05 + progress = 0.449221 +RE_022 = 7.8489793704E-05 + progress = 0.130888 +RE_023 = 5.8132554261E-05 + progress = 0.259362 +RE_024 = 2.8917501307E-05 + progress = 0.502559 +RE_025 = 1.4268015909E-05 + progress = 0.506596 +RE_026 = 7.6908304953E-06 + progress = 0.460974 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 26 +Total number of matrix-vector products: 27 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0165 +--Everything below is processor times-- +Total time: 0.0164 + Initialization time: 0.0130 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0107 + make particle: 0.0001 + Internal fields: 0.0027 + one solution: 0.0027 + matvec products: 0.0023 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/5.11/CrossSec-Y new file mode 100644 index 00000000..36339ad5 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/5.11/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.105308663e-25 +Qext = 1.524455622e-29 +Cabs = 2.848294024e-25 +Qabs = 1.398282203e-29 +Cenh = 3.1053086632E-25 +Crad = 2.5701463948E-26 + +EELS and Cathodoluminescence + +Peels = 4.3759130122E-04 +Pcl = 3.6217775017E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/5.11/log new file mode 100644 index 00000000..d08a4d19 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/5/5.11/log @@ -0,0 +1,89 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/5.11 -grid 5 -lambda 242.63052529082435 -m 1.3 1.38 ' +lambda: 242.6305253 +shape: sphere; diameter:150 +box dimensions: 5x5x5 +refractive index: 1.3+1.38i +Dipoles/lambda: 8.08768 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 81 +Volume-equivalent size parameter: 2.085232513 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 10x10x10 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:4296.074711+4319.626645i +x_0 = E_inc +RE_000 = 8.1774661219E-01 +RE_001 = 8.4787979639E-01 - progress =-0.036849 +RE_002 = 8.7770423914E-01 - progress =-0.035175 +RE_003 = 3.0273518611E-01 + progress = 0.655083 +RE_004 = 2.5952980794E-01 + progress = 0.142717 +RE_005 = 1.7614871329E-01 + progress = 0.321278 +RE_006 = 1.5951894049E-01 + progress = 0.094408 +RE_007 = 8.2813068552E-02 + progress = 0.480857 +RE_008 = 4.5902838594E-02 + progress = 0.445705 +RE_009 = 3.9686401438E-02 + progress = 0.135426 +RE_010 = 3.5771878904E-02 + progress = 0.098636 +RE_011 = 3.8280828378E-02 - progress =-0.070137 +RE_012 = 1.2903126207E-02 + progress = 0.662935 +RE_013 = 1.3138934527E-02 - progress =-0.018275 +RE_014 = 3.7797218991E-03 + progress = 0.712327 +RE_015 = 3.1997548605E-03 + progress = 0.153442 +RE_016 = 1.9902463793E-03 + progress = 0.378000 +RE_017 = 9.6418485986E-04 + progress = 0.515545 +RE_018 = 5.8123077155E-04 + progress = 0.397179 +RE_019 = 4.5728690995E-04 + progress = 0.213244 +RE_020 = 1.7473849627E-04 + progress = 0.617880 +RE_021 = 1.1156923535E-04 + progress = 0.361507 +RE_022 = 8.5119114770E-05 + progress = 0.237074 +RE_023 = 7.0108205517E-05 + progress = 0.176352 +RE_024 = 3.3043670551E-05 + progress = 0.528676 +RE_025 = 1.6268410497E-05 + progress = 0.507669 +RE_026 = 9.1928779537E-06 + progress = 0.434925 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 26 +Total number of matrix-vector products: 27 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0161 +--Everything below is processor times-- +Total time: 0.0158 + Initialization time: 0.0125 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0102 + make particle: 0.0001 + Internal fields: 0.0026 + one solution: 0.0026 + matvec products: 0.0022 + incident beam: 0.0001 + init solver: 0.0001 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.0/CrossSec-Y new file mode 100644 index 00000000..9e1fb92f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.900113206e-25 +Qext = 2.452125484e-29 +Cabs = 1.374855831e-25 +Qabs = 6.880083945e-30 +Cenh = 4.9001132061E-25 +Crad = 3.5252573751E-25 + +EELS and Cathodoluminescence + +Peels = 1.1761688256E-03 +Pcl = 8.4616368080E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.0/log new file mode 100644 index 00000000..0769ef52 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.0/log @@ -0,0 +1,251 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.0 -grid 6 -lambda 413.2806614120375 -m 0.05 2.28 ' +lambda: 413.2806614 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 0.05+2.28i +Dipoles/lambda: 16.5312 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.212527395 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:7214.00599+248.5400477i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.0972787414E-01 + progress = 0.090272 +RE_002 = 9.3087743263E-01 - progress =-0.023248 +RE_003 = 9.6354004131E-01 - progress =-0.035088 +RE_004 = 1.0005382994E+00 - progress =-0.038398 +RE_005 = 1.0346075024E+00 - progress =-0.034051 +RE_006 = 9.4670573438E-01 -+ progress = 0.084961 +RE_007 = 9.6047094666E-01 - progress =-0.014540 +RE_008 = 6.2761070190E-01 + progress = 0.346559 +RE_009 = 4.7370092797E-01 + progress = 0.245231 +RE_010 = 4.6369069155E-01 + progress = 0.021132 +RE_011 = 4.0310246891E-01 + progress = 0.130665 +RE_012 = 3.8807246881E-01 + progress = 0.037286 +RE_013 = 3.6459842118E-01 + progress = 0.060489 +RE_014 = 3.6262446084E-01 + progress = 0.005414 +RE_015 = 3.2008687839E-01 + progress = 0.117305 +RE_016 = 3.0378669820E-01 + progress = 0.050924 +RE_017 = 3.0367894702E-01 + progress = 0.000355 +RE_018 = 2.9907775125E-01 + progress = 0.015152 +RE_019 = 2.9991918951E-01 - progress =-0.002813 +RE_020 = 3.0377281738E-01 - progress =-0.012849 +RE_021 = 2.9206121578E-01 + progress = 0.038554 +RE_022 = 2.4491638395E-01 + progress = 0.161421 +RE_023 = 2.3291285310E-01 + progress = 0.049011 +RE_024 = 1.8541064234E-01 + progress = 0.203948 +RE_025 = 1.5997302730E-01 + progress = 0.137196 +RE_026 = 1.5147835912E-01 + progress = 0.053101 +RE_027 = 1.4925356962E-01 + progress = 0.014687 +RE_028 = 1.4886140348E-01 + progress = 0.002628 +RE_029 = 1.4910626735E-01 - progress =-0.001645 +RE_030 = 1.5070760004E-01 - progress =-0.010740 +RE_031 = 1.5294052990E-01 - progress =-0.014816 +RE_032 = 1.5426869712E-01 - progress =-0.008684 +RE_033 = 1.5433467909E-01 - progress =-0.000428 +RE_034 = 1.5427136140E-01 -+ progress = 0.000410 +RE_035 = 1.5409785056E-01 -+ progress = 0.001125 +RE_036 = 1.5427302734E-01 - progress =-0.001137 +RE_037 = 1.5419295112E-01 -+ progress = 0.000519 +RE_038 = 1.5436284237E-01 - progress =-0.001102 +RE_039 = 1.5416209731E-01 -+ progress = 0.001300 +RE_040 = 1.5433269880E-01 - progress =-0.001107 +RE_041 = 1.5562503712E-01 - progress =-0.008374 +RE_042 = 1.5558652239E-01 -+ progress = 0.000247 +RE_043 = 1.5563429555E-01 - progress =-0.000307 +RE_044 = 1.5419236552E-01 -+ progress = 0.009265 +RE_045 = 1.5415536220E-01 -+ progress = 0.000240 +RE_046 = 1.5317964003E-01 -+ progress = 0.006329 +RE_047 = 1.5315394103E-01 -+ progress = 0.000168 +RE_048 = 1.5312663634E-01 -+ progress = 0.000178 +RE_049 = 1.5200664649E-01 -+ progress = 0.007314 +RE_050 = 1.4774638888E-01 + progress = 0.028027 +RE_051 = 1.4516397484E-01 + progress = 0.017479 +RE_052 = 1.3759589522E-01 + progress = 0.052135 +RE_053 = 1.3295533015E-01 + progress = 0.033726 +RE_054 = 1.2141095475E-01 + progress = 0.086829 +RE_055 = 1.1569572251E-01 + progress = 0.047073 +RE_056 = 1.0733901344E-01 + progress = 0.072230 +RE_057 = 1.0243145248E-01 + progress = 0.045720 +RE_058 = 8.5481850054E-02 + progress = 0.165473 +RE_059 = 7.5536805107E-02 + progress = 0.116341 +RE_060 = 7.0530702326E-02 + progress = 0.066274 +RE_061 = 6.8266977246E-02 + progress = 0.032096 +RE_062 = 6.7817826182E-02 + progress = 0.006579 +RE_063 = 6.8357890414E-02 - progress =-0.007963 +RE_064 = 6.5177760836E-02 + progress = 0.046522 +RE_065 = 6.3764616509E-02 + progress = 0.021681 +RE_066 = 6.3512192447E-02 + progress = 0.003959 +RE_067 = 6.3767907463E-02 - progress =-0.004026 +RE_068 = 6.3916742350E-02 - progress =-0.002334 +RE_069 = 6.4040288278E-02 - progress =-0.001933 +RE_070 = 6.3795204637E-02 -+ progress = 0.003827 +RE_071 = 6.4059769511E-02 - progress =-0.004147 +RE_072 = 6.0678890742E-02 + progress = 0.052777 +RE_073 = 5.7242493969E-02 + progress = 0.056632 +RE_074 = 5.7382840962E-02 - progress =-0.002452 +RE_075 = 5.3793601215E-02 + progress = 0.062549 +RE_076 = 5.1652772478E-02 + progress = 0.039797 +RE_077 = 5.1340120642E-02 + progress = 0.006053 +RE_078 = 5.1019390507E-02 + progress = 0.006247 +RE_079 = 5.0617737554E-02 + progress = 0.007873 +RE_080 = 4.9015950003E-02 + progress = 0.031645 +RE_081 = 4.8629150158E-02 + progress = 0.007891 +RE_082 = 4.8276941550E-02 + progress = 0.007243 +RE_083 = 4.7507515184E-02 + progress = 0.015938 +RE_084 = 4.7302822918E-02 + progress = 0.004309 +RE_085 = 4.6109357530E-02 + progress = 0.025230 +RE_086 = 4.5723442328E-02 + progress = 0.008370 +RE_087 = 4.5470695687E-02 + progress = 0.005528 +RE_088 = 4.5113660298E-02 + progress = 0.007852 +RE_089 = 4.4813351700E-02 + progress = 0.006657 +RE_090 = 4.3848344919E-02 + progress = 0.021534 +RE_091 = 4.3287456083E-02 + progress = 0.012792 +RE_092 = 4.2648453799E-02 + progress = 0.014762 +RE_093 = 4.2490579880E-02 + progress = 0.003702 +RE_094 = 4.1840717354E-02 + progress = 0.015294 +RE_095 = 4.0439577180E-02 + progress = 0.033487 +RE_096 = 3.9598533772E-02 + progress = 0.020798 +RE_097 = 3.6469130672E-02 + progress = 0.079028 +RE_098 = 3.5411910025E-02 + progress = 0.028989 +RE_099 = 3.4443905245E-02 + progress = 0.027336 +RE_100 = 3.4255938933E-02 + progress = 0.005457 +RE_101 = 3.3523709352E-02 + progress = 0.021375 +RE_102 = 2.8969353126E-02 + progress = 0.135855 +RE_103 = 2.6738419315E-02 + progress = 0.077010 +RE_104 = 2.6510644603E-02 + progress = 0.008519 +RE_105 = 2.6110768684E-02 + progress = 0.015084 +RE_106 = 2.5021146549E-02 + progress = 0.041731 +RE_107 = 2.4962705855E-02 + progress = 0.002336 +RE_108 = 2.4940315232E-02 + progress = 0.000897 +RE_109 = 2.4810819651E-02 + progress = 0.005192 +RE_110 = 2.4158313759E-02 + progress = 0.026299 +RE_111 = 2.3940220193E-02 + progress = 0.009028 +RE_112 = 2.3318567118E-02 + progress = 0.025967 +RE_113 = 2.2356323828E-02 + progress = 0.041265 +RE_114 = 2.2372350950E-02 - progress =-0.000717 +RE_115 = 2.2344673656E-02 + progress = 0.001237 +RE_116 = 2.2108876423E-02 + progress = 0.010553 +RE_117 = 2.1667737515E-02 + progress = 0.019953 +RE_118 = 2.1467916977E-02 + progress = 0.009222 +RE_119 = 2.1107325533E-02 + progress = 0.016797 +RE_120 = 2.0884443815E-02 + progress = 0.010559 +RE_121 = 2.0772544892E-02 + progress = 0.005358 +RE_122 = 2.0380190790E-02 + progress = 0.018888 +RE_123 = 2.0350096263E-02 + progress = 0.001477 +RE_124 = 2.0210934991E-02 + progress = 0.006838 +RE_125 = 2.0137467974E-02 + progress = 0.003635 +RE_126 = 1.9994267797E-02 + progress = 0.007111 +RE_127 = 1.9937894765E-02 + progress = 0.002819 +RE_128 = 1.9639121325E-02 + progress = 0.014985 +RE_129 = 1.9609140646E-02 + progress = 0.001527 +RE_130 = 1.9577682282E-02 + progress = 0.001604 +RE_131 = 1.9438705450E-02 + progress = 0.007099 +RE_132 = 1.9410127662E-02 + progress = 0.001470 +RE_133 = 1.9326108479E-02 + progress = 0.004329 +RE_134 = 1.9067828944E-02 + progress = 0.013364 +RE_135 = 1.8926607456E-02 + progress = 0.007406 +RE_136 = 1.8883925960E-02 + progress = 0.002255 +RE_137 = 1.8838266778E-02 + progress = 0.002418 +RE_138 = 1.8732516062E-02 + progress = 0.005614 +RE_139 = 1.8621118953E-02 + progress = 0.005947 +RE_140 = 1.8553132842E-02 + progress = 0.003651 +RE_141 = 1.8493594004E-02 + progress = 0.003209 +RE_142 = 1.8331596930E-02 + progress = 0.008760 +RE_143 = 1.8169981651E-02 + progress = 0.008816 +RE_144 = 1.7943665662E-02 + progress = 0.012455 +RE_145 = 1.7195559620E-02 + progress = 0.041692 +RE_146 = 1.7177909595E-02 + progress = 0.001026 +RE_147 = 1.6424871384E-02 + progress = 0.043838 +RE_148 = 1.6299007365E-02 + progress = 0.007663 +RE_149 = 1.6204373412E-02 + progress = 0.005806 +RE_150 = 1.6095615843E-02 + progress = 0.006712 +RE_151 = 1.5979871680E-02 + progress = 0.007191 +RE_152 = 1.5869778255E-02 + progress = 0.006890 +RE_153 = 1.5391627777E-02 + progress = 0.030130 +RE_154 = 1.5167148431E-02 + progress = 0.014585 +RE_155 = 1.4973320293E-02 + progress = 0.012779 +RE_156 = 1.3828326457E-02 + progress = 0.076469 +RE_157 = 1.3765036227E-02 + progress = 0.004577 +RE_158 = 1.2902650150E-02 + progress = 0.062650 +RE_159 = 1.2106462998E-02 + progress = 0.061707 +RE_160 = 1.1061247062E-02 + progress = 0.086335 +RE_161 = 1.0882942147E-02 + progress = 0.016120 +RE_162 = 1.0885865370E-02 - progress =-0.000269 +RE_163 = 1.0894616495E-02 - progress =-0.000804 +RE_164 = 1.0895276607E-02 - progress =-0.000061 +RE_165 = 1.0639835559E-02 + progress = 0.023445 +RE_166 = 1.0568773661E-02 + progress = 0.006679 +RE_167 = 1.0259858588E-02 + progress = 0.029229 +RE_168 = 4.4601860934E-03 + progress = 0.565278 +RE_169 = 4.4901601374E-03 - progress =-0.006720 +RE_170 = 3.1690616140E-03 + progress = 0.294221 +RE_171 = 3.0802202567E-03 + progress = 0.028034 +RE_172 = 2.9543536179E-03 + progress = 0.040863 +RE_173 = 2.8155869758E-03 + progress = 0.046970 +RE_174 = 2.7859263619E-03 + progress = 0.010534 +RE_175 = 2.7238332505E-03 + progress = 0.022288 +RE_176 = 2.1190049310E-03 + progress = 0.222050 +RE_177 = 1.4580013448E-03 + progress = 0.311941 +RE_178 = 5.5303697931E-04 + progress = 0.620688 +RE_179 = 5.1016189978E-04 + progress = 0.077527 +RE_180 = 2.0322786539E-04 + progress = 0.601640 +RE_181 = 1.7096320185E-04 + progress = 0.158761 +RE_182 = 1.3354549258E-04 + progress = 0.218864 +RE_183 = 8.2826075500E-05 + progress = 0.379791 +RE_184 = 6.8650141252E-05 + progress = 0.171153 +RE_185 = 4.4353304560E-05 + progress = 0.353923 +RE_186 = 2.6569974709E-05 + progress = 0.400947 +RE_187 = 2.5619194066E-05 + progress = 0.035784 +RE_188 = 7.3790251740E-06 + progress = 0.711973 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 188 +Total number of matrix-vector products: 188 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0439 +--Everything below is processor times-- +Total time: 0.0433 + Initialization time: 0.0131 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0107 + make particle: 0.0001 + Internal fields: 0.0295 + one solution: 0.0295 + matvec products: 0.0268 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0002 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.12/CrossSec-Y new file mode 100644 index 00000000..ee210c7b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.384538721e-24 +Qext = 6.928539276e-29 +Cabs = 5.831967193e-25 +Qabs = 2.918445916e-29 +Cenh = 1.3845387207E-24 +Crad = 8.0134200140E-25 + +EELS and Cathodoluminescence + +Peels = 3.1954742139E-03 +Pcl = 1.8494735205E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.12/log new file mode 100644 index 00000000..87333a3d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.12/log @@ -0,0 +1,256 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.12 -grid 6 -lambda 397.38525135772835 -m 0.05 2.07 ' +lambda: 397.3852514 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 0.05+2.07i +Dipoles/lambda: 15.8954 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.261028491 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:8593.182867+441.043945i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.4044996017E-01 + progress = 0.059550 +RE_002 = 9.4548344990E-01 - progress =-0.005352 +RE_003 = 9.7318661789E-01 - progress =-0.029301 +RE_004 = 1.0119247973E+00 - progress =-0.039805 +RE_005 = 1.0461415396E+00 - progress =-0.033814 +RE_006 = 1.0282346251E+00 -+ progress = 0.017117 +RE_007 = 1.0397702548E+00 - progress =-0.011219 +RE_008 = 8.1316294677E-01 + progress = 0.217940 +RE_009 = 6.8419692715E-01 + progress = 0.158598 +RE_010 = 6.5233198308E-01 + progress = 0.046573 +RE_011 = 5.6045737563E-01 + progress = 0.140840 +RE_012 = 5.3674682061E-01 + progress = 0.042306 +RE_013 = 5.2504313162E-01 + progress = 0.021805 +RE_014 = 5.2416046263E-01 + progress = 0.001681 +RE_015 = 4.9462816022E-01 + progress = 0.056342 +RE_016 = 4.8953787829E-01 + progress = 0.010291 +RE_017 = 4.9349743609E-01 - progress =-0.008088 +RE_018 = 5.0365543386E-01 - progress =-0.020584 +RE_019 = 5.1623972341E-01 - progress =-0.024986 +RE_020 = 5.2641541376E-01 - progress =-0.019711 +RE_021 = 5.2296382008E-01 -+ progress = 0.006557 +RE_022 = 5.2173854448E-01 -+ progress = 0.002343 +RE_023 = 5.0876831609E-01 -+ progress = 0.024860 +RE_024 = 4.1159924370E-01 + progress = 0.190989 +RE_025 = 3.6694597168E-01 + progress = 0.108487 +RE_026 = 3.6020163087E-01 + progress = 0.018380 +RE_027 = 3.6988062610E-01 - progress =-0.026871 +RE_028 = 3.6290581897E-01 -+ progress = 0.018857 +RE_029 = 3.5543989997E-01 + progress = 0.020573 +RE_030 = 3.5688777212E-01 - progress =-0.004073 +RE_031 = 3.5426424070E-01 + progress = 0.007351 +RE_032 = 3.5407003415E-01 + progress = 0.000548 +RE_033 = 3.3531758431E-01 + progress = 0.052963 +RE_034 = 3.2655950113E-01 + progress = 0.026119 +RE_035 = 3.0623578801E-01 + progress = 0.062236 +RE_036 = 2.9701665547E-01 + progress = 0.030105 +RE_037 = 2.9709468487E-01 - progress =-0.000263 +RE_038 = 2.9768802493E-01 - progress =-0.001997 +RE_039 = 2.9812131633E-01 - progress =-0.001456 +RE_040 = 2.9784368315E-01 -+ progress = 0.000931 +RE_041 = 3.0012176519E-01 - progress =-0.007649 +RE_042 = 3.0104994075E-01 - progress =-0.003093 +RE_043 = 3.0087464307E-01 -+ progress = 0.000582 +RE_044 = 3.0145062404E-01 - progress =-0.001914 +RE_045 = 3.0280779973E-01 - progress =-0.004502 +RE_046 = 3.0374802331E-01 - progress =-0.003105 +RE_047 = 3.0448094690E-01 - progress =-0.002413 +RE_048 = 2.9831535628E-01 -+ progress = 0.020250 +RE_049 = 2.9292900436E-01 + progress = 0.018056 +RE_050 = 2.9153120726E-01 + progress = 0.004772 +RE_051 = 2.8992376640E-01 + progress = 0.005514 +RE_052 = 2.9014556417E-01 - progress =-0.000765 +RE_053 = 2.9052188186E-01 - progress =-0.001297 +RE_054 = 2.8384077989E-01 + progress = 0.022997 +RE_055 = 2.8235544966E-01 + progress = 0.005233 +RE_056 = 2.7702437826E-01 + progress = 0.018881 +RE_057 = 2.7218397496E-01 + progress = 0.017473 +RE_058 = 2.6649569741E-01 + progress = 0.020899 +RE_059 = 2.6432166227E-01 + progress = 0.008158 +RE_060 = 2.6266512516E-01 + progress = 0.006267 +RE_061 = 2.5936761531E-01 + progress = 0.012554 +RE_062 = 2.5783749556E-01 + progress = 0.005899 +RE_063 = 2.5927493390E-01 - progress =-0.005575 +RE_064 = 2.5510847824E-01 + progress = 0.016070 +RE_065 = 2.5118304898E-01 + progress = 0.015387 +RE_066 = 2.4749274861E-01 + progress = 0.014692 +RE_067 = 2.4333387153E-01 + progress = 0.016804 +RE_068 = 2.4159211232E-01 + progress = 0.007158 +RE_069 = 2.4062202883E-01 + progress = 0.004015 +RE_070 = 2.3873554560E-01 + progress = 0.007840 +RE_071 = 2.2852139215E-01 + progress = 0.042784 +RE_072 = 2.0341421492E-01 + progress = 0.109868 +RE_073 = 1.8091443596E-01 + progress = 0.110611 +RE_074 = 1.6638913959E-01 + progress = 0.080288 +RE_075 = 1.5539970942E-01 + progress = 0.066047 +RE_076 = 1.5106855228E-01 + progress = 0.027871 +RE_077 = 1.4966272095E-01 + progress = 0.009306 +RE_078 = 1.4926656914E-01 + progress = 0.002647 +RE_079 = 1.4842424270E-01 + progress = 0.005643 +RE_080 = 1.4727643486E-01 + progress = 0.007733 +RE_081 = 1.4744586070E-01 - progress =-0.001150 +RE_082 = 1.4247249614E-01 + progress = 0.033730 +RE_083 = 1.4103569336E-01 + progress = 0.010085 +RE_084 = 1.4225905104E-01 - progress =-0.008674 +RE_085 = 1.4300831405E-01 - progress =-0.005267 +RE_086 = 1.3318794980E-01 + progress = 0.068670 +RE_087 = 1.1295024772E-01 + progress = 0.151948 +RE_088 = 1.0447450950E-01 + progress = 0.075040 +RE_089 = 8.8450876348E-02 + progress = 0.153374 +RE_090 = 7.5761411266E-02 + progress = 0.143463 +RE_091 = 7.1421015804E-02 + progress = 0.057290 +RE_092 = 6.9364938870E-02 + progress = 0.028788 +RE_093 = 6.9599211415E-02 - progress =-0.003377 +RE_094 = 6.4914309289E-02 + progress = 0.067313 +RE_095 = 6.0636548710E-02 + progress = 0.065899 +RE_096 = 5.8043470254E-02 + progress = 0.042764 +RE_097 = 5.4376256814E-02 + progress = 0.063180 +RE_098 = 4.9741510079E-02 + progress = 0.085235 +RE_099 = 4.9567694737E-02 + progress = 0.003494 +RE_100 = 4.6897425844E-02 + progress = 0.053871 +RE_101 = 4.3742641865E-02 + progress = 0.067270 +RE_102 = 3.9926452590E-02 + progress = 0.087242 +RE_103 = 3.8371046093E-02 + progress = 0.038957 +RE_104 = 3.7848415345E-02 + progress = 0.013620 +RE_105 = 3.6746521865E-02 + progress = 0.029113 +RE_106 = 3.6521550811E-02 + progress = 0.006122 +RE_107 = 3.4352989739E-02 + progress = 0.059378 +RE_108 = 3.2621214367E-02 + progress = 0.050411 +RE_109 = 3.1652048062E-02 + progress = 0.029710 +RE_110 = 3.0679572967E-02 + progress = 0.030724 +RE_111 = 2.9990412000E-02 + progress = 0.022463 +RE_112 = 2.9968917059E-02 + progress = 0.000717 +RE_113 = 2.9983777635E-02 - progress =-0.000496 +RE_114 = 2.9411382231E-02 + progress = 0.019090 +RE_115 = 2.9040444051E-02 + progress = 0.012612 +RE_116 = 2.9225006953E-02 - progress =-0.006355 +RE_117 = 2.9087292389E-02 -+ progress = 0.004712 +RE_118 = 2.9246499979E-02 - progress =-0.005473 +RE_119 = 2.9555476093E-02 - progress =-0.010565 +RE_120 = 2.9676162768E-02 - progress =-0.004083 +RE_121 = 2.9709130356E-02 - progress =-0.001111 +RE_122 = 2.9815875762E-02 - progress =-0.003593 +RE_123 = 2.9932364036E-02 - progress =-0.003907 +RE_124 = 2.9956035563E-02 - progress =-0.000791 +RE_125 = 3.0014511404E-02 - progress =-0.001952 +RE_126 = 3.0117183954E-02 - progress =-0.003421 +RE_127 = 3.0173650176E-02 - progress =-0.001875 +RE_128 = 3.0282347982E-02 - progress =-0.003602 +RE_129 = 3.0408846784E-02 - progress =-0.004177 +RE_130 = 3.0558841328E-02 - progress =-0.004933 +RE_131 = 3.0647335188E-02 - progress =-0.002896 +RE_132 = 3.0432822777E-02 -+ progress = 0.006999 +RE_133 = 3.0190264067E-02 -+ progress = 0.007970 +RE_134 = 3.0141242118E-02 -+ progress = 0.001624 +RE_135 = 3.0126477194E-02 -+ progress = 0.000490 +RE_136 = 3.0102671195E-02 -+ progress = 0.000790 +RE_137 = 3.0098852998E-02 -+ progress = 0.000127 +RE_138 = 3.0105228512E-02 - progress =-0.000212 +RE_139 = 3.0111342477E-02 - progress =-0.000203 +RE_140 = 3.0017746730E-02 -+ progress = 0.003108 +RE_141 = 2.9958260158E-02 -+ progress = 0.001982 +RE_142 = 2.9872921966E-02 -+ progress = 0.002849 +RE_143 = 2.9842784262E-02 -+ progress = 0.001009 +RE_144 = 2.9855400748E-02 - progress =-0.000423 +RE_145 = 2.9833221707E-02 -+ progress = 0.000743 +RE_146 = 2.9592570747E-02 -+ progress = 0.008067 +RE_147 = 2.9263744446E-02 -+ progress = 0.011112 +RE_148 = 2.9132795371E-02 -+ progress = 0.004475 +RE_149 = 2.7807453963E-02 + progress = 0.045493 +RE_150 = 2.7183846802E-02 + progress = 0.022426 +RE_151 = 2.5737501575E-02 + progress = 0.053206 +RE_152 = 2.5345430149E-02 + progress = 0.015233 +RE_153 = 2.3158973860E-02 + progress = 0.086266 +RE_154 = 1.8250228357E-02 + progress = 0.211959 +RE_155 = 1.5227047054E-02 + progress = 0.165652 +RE_156 = 1.4348370197E-02 + progress = 0.057705 +RE_157 = 1.1817707984E-02 + progress = 0.176373 +RE_158 = 1.0778251777E-02 + progress = 0.087958 +RE_159 = 1.0012601501E-02 + progress = 0.071037 +RE_160 = 9.9280096893E-03 + progress = 0.008449 +RE_161 = 9.4885865628E-03 + progress = 0.044261 +RE_162 = 9.4397321966E-03 + progress = 0.005149 +RE_163 = 9.3816565429E-03 + progress = 0.006152 +RE_164 = 9.2242755546E-03 + progress = 0.016775 +RE_165 = 9.1488009937E-03 + progress = 0.008182 +RE_166 = 9.1116066351E-03 + progress = 0.004065 +RE_167 = 8.6321941060E-03 + progress = 0.052616 +RE_168 = 5.1132716236E-03 + progress = 0.407651 +RE_169 = 3.7637499453E-03 + progress = 0.263925 +RE_170 = 2.2455815391E-03 + progress = 0.403366 +RE_171 = 2.1967941128E-03 + progress = 0.021726 +RE_172 = 1.2999494674E-03 + progress = 0.408252 +RE_173 = 1.2356774768E-03 + progress = 0.049442 +RE_174 = 7.0241066443E-04 + progress = 0.431558 +RE_175 = 7.0845536253E-04 - progress =-0.008606 +RE_176 = 3.9910560859E-04 + progress = 0.436654 +RE_177 = 3.2241017053E-04 + progress = 0.192168 +RE_178 = 3.0214455783E-04 + progress = 0.062857 +RE_179 = 2.8326434688E-04 + progress = 0.062487 +RE_180 = 2.7561575489E-04 + progress = 0.027002 +RE_181 = 2.2028672010E-04 + progress = 0.200747 +RE_182 = 1.8597578019E-04 + progress = 0.155756 +RE_183 = 1.7814420163E-04 + progress = 0.042111 +RE_184 = 1.2434099142E-04 + progress = 0.302021 +RE_185 = 1.2736753763E-04 - progress =-0.024341 +RE_186 = 1.2987777064E-04 - progress =-0.019709 +RE_187 = 1.0549281996E-04 + progress = 0.187753 +RE_188 = 7.2829976323E-05 + progress = 0.309621 +RE_189 = 3.0585603119E-05 + progress = 0.580041 +RE_190 = 2.4717890598E-05 + progress = 0.191846 +RE_191 = 2.2694124675E-05 + progress = 0.081875 +RE_192 = 1.3088184908E-05 + progress = 0.423279 +RE_193 = 6.6312766508E-06 + progress = 0.493339 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 193 +Total number of matrix-vector products: 193 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0446 +--Everything below is processor times-- +Total time: 0.0436 + Initialization time: 0.0128 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0105 + make particle: 0.0001 + Internal fields: 0.0300 + one solution: 0.0300 + matvec products: 0.0272 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0002 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.25/CrossSec-Y new file mode 100644 index 00000000..581dc870 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.64522479e-24 +Qext = 1.824151448e-28 +Cabs = 2.83906186e-24 +Qabs = 1.420729613e-28 +Cenh = 3.6452247900E-24 +Crad = 8.0616293022E-25 + +EELS and Cathodoluminescence + +Peels = 8.0765476476E-03 +Pcl = 1.7861760777E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.25/log new file mode 100644 index 00000000..ff92d024 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.25/log @@ -0,0 +1,258 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.25 -grid 6 -lambda 381.4898413034192 -m 0.05 1.86 ' +lambda: 381.4898413 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 0.05+1.86i +Dipoles/lambda: 15.2596 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.313571345 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:11287.09336+964.6443516i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.6741842804E-01 + progress = 0.032582 +RE_002 = 9.4897615074E-01 + progress = 0.019063 +RE_003 = 9.7136187502E-01 - progress =-0.023589 +RE_004 = 1.0057968864E+00 - progress =-0.035450 +RE_005 = 1.0351620697E+00 - progress =-0.029196 +RE_006 = 1.0316638057E+00 -+ progress = 0.003379 +RE_007 = 1.0441632552E+00 - progress =-0.012116 +RE_008 = 9.7522429767E-01 -+ progress = 0.066023 +RE_009 = 9.2543112709E-01 + progress = 0.051058 +RE_010 = 8.9575389660E-01 + progress = 0.032069 +RE_011 = 8.2846807838E-01 + progress = 0.075116 +RE_012 = 8.1012091691E-01 + progress = 0.022146 +RE_013 = 7.9989587011E-01 + progress = 0.012622 +RE_014 = 7.9934742856E-01 + progress = 0.000686 +RE_015 = 7.8584677615E-01 + progress = 0.016890 +RE_016 = 7.8533549931E-01 + progress = 0.000651 +RE_017 = 7.6515798092E-01 + progress = 0.025693 +RE_018 = 7.4628432040E-01 + progress = 0.024666 +RE_019 = 7.4275296728E-01 + progress = 0.004732 +RE_020 = 7.3726105648E-01 + progress = 0.007394 +RE_021 = 7.3633492024E-01 + progress = 0.001256 +RE_022 = 7.1518605980E-01 + progress = 0.028722 +RE_023 = 7.1141463313E-01 + progress = 0.005273 +RE_024 = 6.9118569672E-01 + progress = 0.028435 +RE_025 = 6.7920417949E-01 + progress = 0.017335 +RE_026 = 6.7890603170E-01 + progress = 0.000439 +RE_027 = 6.7474040250E-01 + progress = 0.006136 +RE_028 = 6.1819259126E-01 + progress = 0.083807 +RE_029 = 6.0565327272E-01 + progress = 0.020284 +RE_030 = 5.8732372398E-01 + progress = 0.030264 +RE_031 = 5.7896073543E-01 + progress = 0.014239 +RE_032 = 5.8054458905E-01 - progress =-0.002736 +RE_033 = 5.8193969302E-01 - progress =-0.002403 +RE_034 = 5.7906357988E-01 -+ progress = 0.004942 +RE_035 = 5.7418731263E-01 + progress = 0.008421 +RE_036 = 5.7489915518E-01 - progress =-0.001240 +RE_037 = 5.7378152931E-01 + progress = 0.001944 +RE_038 = 5.6538883630E-01 + progress = 0.014627 +RE_039 = 5.4989914643E-01 + progress = 0.027397 +RE_040 = 5.4259333027E-01 + progress = 0.013286 +RE_041 = 5.3577509689E-01 + progress = 0.012566 +RE_042 = 5.3400507113E-01 + progress = 0.003304 +RE_043 = 5.3385127456E-01 + progress = 0.000288 +RE_044 = 5.3248380572E-01 + progress = 0.002562 +RE_045 = 5.3771660349E-01 - progress =-0.009827 +RE_046 = 5.4213578257E-01 - progress =-0.008218 +RE_047 = 5.4853422398E-01 - progress =-0.011802 +RE_048 = 5.4963010790E-01 - progress =-0.001998 +RE_049 = 5.3904070945E-01 -+ progress = 0.019266 +RE_050 = 5.3692116509E-01 -+ progress = 0.003932 +RE_051 = 5.3653064399E-01 -+ progress = 0.000727 +RE_052 = 5.3602637149E-01 -+ progress = 0.000940 +RE_053 = 5.3540716586E-01 -+ progress = 0.001155 +RE_054 = 5.3639593753E-01 - progress =-0.001847 +RE_055 = 5.1454731775E-01 + progress = 0.040732 +RE_056 = 4.9614186163E-01 + progress = 0.035770 +RE_057 = 4.6225766446E-01 + progress = 0.068295 +RE_058 = 4.3820521683E-01 + progress = 0.052033 +RE_059 = 4.2522377660E-01 + progress = 0.029624 +RE_060 = 4.1988336648E-01 + progress = 0.012559 +RE_061 = 4.1774374118E-01 + progress = 0.005096 +RE_062 = 4.1390906456E-01 + progress = 0.009179 +RE_063 = 4.1209732903E-01 + progress = 0.004377 +RE_064 = 3.9853907557E-01 + progress = 0.032901 +RE_065 = 3.9414646274E-01 + progress = 0.011022 +RE_066 = 3.9196840177E-01 + progress = 0.005526 +RE_067 = 3.8117222679E-01 + progress = 0.027543 +RE_068 = 3.7975224830E-01 + progress = 0.003725 +RE_069 = 3.7441994403E-01 + progress = 0.014042 +RE_070 = 3.7304350046E-01 + progress = 0.003676 +RE_071 = 3.6534017557E-01 + progress = 0.020650 +RE_072 = 3.2769523094E-01 + progress = 0.103041 +RE_073 = 3.2226432976E-01 + progress = 0.016573 +RE_074 = 3.2014444738E-01 + progress = 0.006578 +RE_075 = 3.2078346708E-01 - progress =-0.001996 +RE_076 = 3.1861179534E-01 + progress = 0.006770 +RE_077 = 3.0587239193E-01 + progress = 0.039984 +RE_078 = 3.0520630623E-01 + progress = 0.002178 +RE_079 = 3.0296107191E-01 + progress = 0.007356 +RE_080 = 2.8611793774E-01 + progress = 0.055595 +RE_081 = 2.5351420896E-01 + progress = 0.113952 +RE_082 = 2.3956386989E-01 + progress = 0.055028 +RE_083 = 2.2741508194E-01 + progress = 0.050712 +RE_084 = 2.2702100638E-01 + progress = 0.001733 +RE_085 = 2.2481033831E-01 + progress = 0.009738 +RE_086 = 2.2476847605E-01 + progress = 0.000186 +RE_087 = 2.1650739638E-01 + progress = 0.036754 +RE_088 = 2.1165593392E-01 + progress = 0.022408 +RE_089 = 2.0514263158E-01 + progress = 0.030773 +RE_090 = 1.9969134895E-01 + progress = 0.026573 +RE_091 = 1.9694560381E-01 + progress = 0.013750 +RE_092 = 1.9779878332E-01 - progress =-0.004332 +RE_093 = 1.9856268946E-01 - progress =-0.003862 +RE_094 = 1.9807676013E-01 -+ progress = 0.002447 +RE_095 = 1.9796378359E-01 -+ progress = 0.000570 +RE_096 = 1.9796494887E-01 - progress =-0.000006 +RE_097 = 1.9671691425E-01 + progress = 0.006304 +RE_098 = 1.9056668752E-01 + progress = 0.031264 +RE_099 = 1.8454563168E-01 + progress = 0.031596 +RE_100 = 1.8125566019E-01 + progress = 0.017827 +RE_101 = 1.7400697422E-01 + progress = 0.039992 +RE_102 = 1.6989314473E-01 + progress = 0.023642 +RE_103 = 1.6889124679E-01 + progress = 0.005897 +RE_104 = 1.5711254252E-01 + progress = 0.069741 +RE_105 = 1.5557046339E-01 + progress = 0.009815 +RE_106 = 1.5478608716E-01 + progress = 0.005042 +RE_107 = 1.4554301004E-01 + progress = 0.059715 +RE_108 = 1.4749149026E-01 - progress =-0.013388 +RE_109 = 1.5231348622E-01 - progress =-0.032693 +RE_110 = 1.4921216377E-01 -+ progress = 0.020361 +RE_111 = 1.4512806983E-01 + progress = 0.027371 +RE_112 = 1.4489962699E-01 + progress = 0.001574 +RE_113 = 1.4585856441E-01 - progress =-0.006618 +RE_114 = 1.4756949402E-01 - progress =-0.011730 +RE_115 = 1.4740186880E-01 -+ progress = 0.001136 +RE_116 = 1.4746328015E-01 - progress =-0.000417 +RE_117 = 1.5009623132E-01 - progress =-0.017855 +RE_118 = 1.5061398285E-01 - progress =-0.003449 +RE_119 = 1.4656760331E-01 -+ progress = 0.026866 +RE_120 = 1.4426448464E-01 + progress = 0.015714 +RE_121 = 1.4048714569E-01 + progress = 0.026183 +RE_122 = 1.3745795025E-01 + progress = 0.021562 +RE_123 = 1.3464203550E-01 + progress = 0.020486 +RE_124 = 1.3203461910E-01 + progress = 0.019366 +RE_125 = 1.3167751172E-01 + progress = 0.002705 +RE_126 = 1.3178797255E-01 - progress =-0.000839 +RE_127 = 1.3013431817E-01 + progress = 0.012548 +RE_128 = 1.2970150049E-01 + progress = 0.003326 +RE_129 = 1.2821092938E-01 + progress = 0.011492 +RE_130 = 1.2720398959E-01 + progress = 0.007854 +RE_131 = 1.1757515526E-01 + progress = 0.075696 +RE_132 = 9.8868162407E-02 + progress = 0.159107 +RE_133 = 9.6265788789E-02 + progress = 0.026322 +RE_134 = 9.5478659001E-02 + progress = 0.008177 +RE_135 = 9.5977011028E-02 - progress =-0.005220 +RE_136 = 9.2400320551E-02 + progress = 0.037266 +RE_137 = 9.0337294991E-02 + progress = 0.022327 +RE_138 = 8.8477706826E-02 + progress = 0.020585 +RE_139 = 8.7695923337E-02 + progress = 0.008836 +RE_140 = 8.4727383133E-02 + progress = 0.033850 +RE_141 = 8.0870639039E-02 + progress = 0.045519 +RE_142 = 7.5423187204E-02 + progress = 0.067360 +RE_143 = 7.1206811788E-02 + progress = 0.055903 +RE_144 = 6.9924063231E-02 + progress = 0.018014 +RE_145 = 6.9113869152E-02 + progress = 0.011587 +RE_146 = 6.7448057515E-02 + progress = 0.024102 +RE_147 = 6.7121624906E-02 + progress = 0.004840 +RE_148 = 6.4761697356E-02 + progress = 0.035159 +RE_149 = 6.3979189503E-02 + progress = 0.012083 +RE_150 = 6.3557402454E-02 + progress = 0.006593 +RE_151 = 6.3603624370E-02 - progress =-0.000727 +RE_152 = 6.3667578839E-02 - progress =-0.001006 +RE_153 = 6.3730759803E-02 - progress =-0.000992 +RE_154 = 6.3880991458E-02 - progress =-0.002357 +RE_155 = 3.6440772168E-02 + progress = 0.429552 +RE_156 = 2.1840142966E-02 + progress = 0.400667 +RE_157 = 1.5763081754E-02 + progress = 0.278252 +RE_158 = 1.5633238197E-02 + progress = 0.008237 +RE_159 = 1.6012500988E-02 - progress =-0.024260 +RE_160 = 1.6480681736E-02 - progress =-0.029238 +RE_161 = 1.7199823294E-02 - progress =-0.043635 +RE_162 = 1.7655570052E-02 - progress =-0.026497 +RE_163 = 1.8082929075E-02 - progress =-0.024205 +RE_164 = 1.8049706019E-02 -+ progress = 0.001837 +RE_165 = 1.7623207607E-02 -+ progress = 0.023629 +RE_166 = 1.7401542851E-02 -+ progress = 0.012578 +RE_167 = 1.6809744814E-02 -+ progress = 0.034008 +RE_168 = 1.2478335818E-02 + progress = 0.257673 +RE_169 = 1.1795147276E-02 + progress = 0.054750 +RE_170 = 1.0649120885E-02 + progress = 0.097161 +RE_171 = 5.6592721421E-03 + progress = 0.468569 +RE_172 = 5.4128021155E-03 + progress = 0.043552 +RE_173 = 4.3848300627E-03 + progress = 0.189915 +RE_174 = 2.8510255598E-03 + progress = 0.349798 +RE_175 = 2.1593314533E-03 + progress = 0.242612 +RE_176 = 2.1868250259E-03 - progress =-0.012732 +RE_177 = 2.1963004148E-03 - progress =-0.004333 +RE_178 = 1.8329762786E-03 + progress = 0.165426 +RE_179 = 1.4801152918E-03 + progress = 0.192507 +RE_180 = 6.9186713224E-04 + progress = 0.532559 +RE_181 = 4.7824610694E-04 + progress = 0.308760 +RE_182 = 5.0208076396E-04 - progress =-0.049838 +RE_183 = 5.1060718277E-04 - progress =-0.016982 +RE_184 = 5.0255869946E-04 -+ progress = 0.015763 +RE_185 = 5.0649634238E-04 - progress =-0.007835 +RE_186 = 5.0270922625E-04 -+ progress = 0.007477 +RE_187 = 4.6909086643E-04 + progress = 0.066874 +RE_188 = 4.6604942358E-04 + progress = 0.006484 +RE_189 = 3.4822295360E-04 + progress = 0.252820 +RE_190 = 3.3698101768E-04 + progress = 0.032284 +RE_191 = 1.5733682333E-04 + progress = 0.533099 +RE_192 = 9.5838963265E-05 + progress = 0.390868 +RE_193 = 5.3739152468E-05 + progress = 0.439277 +RE_194 = 1.3305155504E-05 + progress = 0.752412 +RE_195 = 6.1515163999E-06 + progress = 0.537659 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 195 +Total number of matrix-vector products: 195 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0447 +--Everything below is processor times-- +Total time: 0.0430 + Initialization time: 0.0127 + init interaction: 0.0000 + init Dmatrix: 0.0018 + FFT setup: 0.0103 + make particle: 0.0001 + Internal fields: 0.0296 + one solution: 0.0296 + matvec products: 0.0267 + incident beam: 0.0002 + init solver: 0.0002 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.37/CrossSec-Y new file mode 100644 index 00000000..31339450 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.37/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.570509817e-24 +Qext = 7.859179949e-29 +Cabs = 1.137613105e-24 +Qabs = 5.692868649e-29 +Cenh = 1.5705098173E-24 +Crad = 4.3289671257E-25 + +EELS and Cathodoluminescence + +Peels = 3.3557960620E-03 +Pcl = 9.2499458919E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.37/log new file mode 100644 index 00000000..35e254c8 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.37/log @@ -0,0 +1,239 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.37 -grid 6 -lambda 367.9056333044844 -m 0.07 1.66 ' +lambda: 367.9056333 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 0.07+1.66i +Dipoles/lambda: 14.7162 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.36207244 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:17333.35231+4211.234842i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.8615042479E-01 + progress = 0.013850 +RE_002 = 9.4254522707E-01 + progress = 0.044218 +RE_003 = 9.6357441312E-01 - progress =-0.022311 +RE_004 = 9.9247648684E-01 - progress =-0.029995 +RE_005 = 1.0029388656E+00 - progress =-0.010542 +RE_006 = 9.7663617816E-01 -+ progress = 0.026226 +RE_007 = 9.7270944700E-01 -+ progress = 0.004021 +RE_008 = 8.3736684712E-01 + progress = 0.139140 +RE_009 = 7.9113350073E-01 + progress = 0.055213 +RE_010 = 7.3095292068E-01 + progress = 0.076069 +RE_011 = 6.5701205681E-01 + progress = 0.101157 +RE_012 = 6.4913692400E-01 + progress = 0.011986 +RE_013 = 6.0884059811E-01 + progress = 0.062077 +RE_014 = 6.0764296537E-01 + progress = 0.001967 +RE_015 = 5.9083469733E-01 + progress = 0.027661 +RE_016 = 5.7307301578E-01 + progress = 0.030062 +RE_017 = 5.4981197408E-01 + progress = 0.040590 +RE_018 = 5.2920008746E-01 + progress = 0.037489 +RE_019 = 5.1438263057E-01 + progress = 0.028000 +RE_020 = 5.0166418658E-01 + progress = 0.024726 +RE_021 = 4.9821404691E-01 + progress = 0.006877 +RE_022 = 4.6357902151E-01 + progress = 0.069518 +RE_023 = 4.6356928690E-01 + progress = 0.000021 +RE_024 = 4.6034757363E-01 + progress = 0.006950 +RE_025 = 4.5755864056E-01 + progress = 0.006058 +RE_026 = 4.5901595343E-01 - progress =-0.003185 +RE_027 = 4.5350023488E-01 + progress = 0.012016 +RE_028 = 4.3306378290E-01 + progress = 0.045064 +RE_029 = 4.3333520445E-01 - progress =-0.000627 +RE_030 = 4.2888471020E-01 + progress = 0.010270 +RE_031 = 4.3223577991E-01 - progress =-0.007813 +RE_032 = 4.1631822205E-01 + progress = 0.036826 +RE_033 = 4.0759905995E-01 + progress = 0.020944 +RE_034 = 4.0500311641E-01 + progress = 0.006369 +RE_035 = 3.6374538842E-01 + progress = 0.101870 +RE_036 = 3.6390851724E-01 - progress =-0.000448 +RE_037 = 3.2102695376E-01 + progress = 0.117836 +RE_038 = 2.8989324824E-01 + progress = 0.096982 +RE_039 = 2.9284110072E-01 - progress =-0.010169 +RE_040 = 2.9532291830E-01 - progress =-0.008475 +RE_041 = 2.9830408137E-01 - progress =-0.010095 +RE_042 = 3.0285481500E-01 - progress =-0.015255 +RE_043 = 3.0897395338E-01 - progress =-0.020205 +RE_044 = 3.1599687319E-01 - progress =-0.022730 +RE_045 = 3.2342231072E-01 - progress =-0.023498 +RE_046 = 3.2801875515E-01 - progress =-0.014212 +RE_047 = 3.3657178477E-01 - progress =-0.026075 +RE_048 = 3.4584577883E-01 - progress =-0.027554 +RE_049 = 3.4202660689E-01 -+ progress = 0.011043 +RE_050 = 3.4159151700E-01 -+ progress = 0.001272 +RE_051 = 3.1815160982E-01 -+ progress = 0.068620 +RE_052 = 2.8954196647E-01 + progress = 0.089925 +RE_053 = 2.6941938064E-01 + progress = 0.069498 +RE_054 = 2.6050527787E-01 + progress = 0.033086 +RE_055 = 2.3719339612E-01 + progress = 0.089487 +RE_056 = 2.3176624587E-01 + progress = 0.022881 +RE_057 = 1.9109454802E-01 + progress = 0.175486 +RE_058 = 1.9349494357E-01 - progress =-0.012561 +RE_059 = 1.9812888413E-01 - progress =-0.023949 +RE_060 = 1.9571951381E-01 -+ progress = 0.012161 +RE_061 = 1.9244455074E-01 -+ progress = 0.016733 +RE_062 = 1.9730780483E-01 - progress =-0.025271 +RE_063 = 2.0489586426E-01 - progress =-0.038458 +RE_064 = 2.0170459539E-01 -+ progress = 0.015575 +RE_065 = 1.9724462125E-01 -+ progress = 0.022111 +RE_066 = 1.9230953397E-01 -+ progress = 0.025020 +RE_067 = 1.7442624428E-01 + progress = 0.092992 +RE_068 = 1.6774276256E-01 + progress = 0.038317 +RE_069 = 1.5664091175E-01 + progress = 0.066184 +RE_070 = 1.5455239183E-01 + progress = 0.013333 +RE_071 = 1.4162959401E-01 + progress = 0.083614 +RE_072 = 1.4302120574E-01 - progress =-0.009826 +RE_073 = 1.1891106408E-01 + progress = 0.168577 +RE_074 = 9.3978015633E-02 + progress = 0.209678 +RE_075 = 9.1749194668E-02 + progress = 0.023716 +RE_076 = 9.0256029892E-02 + progress = 0.016274 +RE_077 = 7.2965763016E-02 + progress = 0.191569 +RE_078 = 7.7313925720E-02 - progress =-0.059592 +RE_079 = 7.8347867468E-02 - progress =-0.013373 +RE_080 = 7.0008479374E-02 + progress = 0.106441 +RE_081 = 6.6553868689E-02 + progress = 0.049346 +RE_082 = 6.2553115029E-02 + progress = 0.060113 +RE_083 = 5.9568317076E-02 + progress = 0.047716 +RE_084 = 5.3954006485E-02 + progress = 0.094250 +RE_085 = 4.9373156993E-02 + progress = 0.084903 +RE_086 = 4.0468129049E-02 + progress = 0.180362 +RE_087 = 3.7966648941E-02 + progress = 0.061814 +RE_088 = 3.5697639195E-02 + progress = 0.059763 +RE_089 = 3.5348335703E-02 + progress = 0.009785 +RE_090 = 3.2199437906E-02 + progress = 0.089082 +RE_091 = 3.0955650652E-02 + progress = 0.038628 +RE_092 = 2.5670198136E-02 + progress = 0.170743 +RE_093 = 2.5411666089E-02 + progress = 0.010071 +RE_094 = 2.5479676899E-02 - progress =-0.002676 +RE_095 = 2.5756799724E-02 - progress =-0.010876 +RE_096 = 2.5374352219E-02 + progress = 0.014848 +RE_097 = 2.2231113200E-02 + progress = 0.123875 +RE_098 = 1.8091444366E-02 + progress = 0.186211 +RE_099 = 1.7100218614E-02 + progress = 0.054790 +RE_100 = 1.7434926260E-02 - progress =-0.019573 +RE_101 = 1.7676748176E-02 - progress =-0.013870 +RE_102 = 1.6902538671E-02 + progress = 0.043798 +RE_103 = 1.6478924327E-02 + progress = 0.025062 +RE_104 = 1.4773834082E-02 + progress = 0.103471 +RE_105 = 1.4968871816E-02 - progress =-0.013202 +RE_106 = 1.4574085595E-02 + progress = 0.026374 +RE_107 = 1.4431800306E-02 + progress = 0.009763 +RE_108 = 1.4632527009E-02 - progress =-0.013909 +RE_109 = 1.4838447154E-02 - progress =-0.014073 +RE_110 = 1.4837989678E-02 -+ progress = 0.000031 +RE_111 = 1.4858305311E-02 - progress =-0.001369 +RE_112 = 1.4273538432E-02 + progress = 0.039356 +RE_113 = 1.3588855035E-02 + progress = 0.047969 +RE_114 = 1.3495266595E-02 + progress = 0.006887 +RE_115 = 1.3191704112E-02 + progress = 0.022494 +RE_116 = 1.0978267127E-02 + progress = 0.167790 +RE_117 = 1.0880946953E-02 + progress = 0.008865 +RE_118 = 1.1120793033E-02 - progress =-0.022043 +RE_119 = 1.0889168613E-02 -+ progress = 0.020828 +RE_120 = 9.2800333062E-03 + progress = 0.147774 +RE_121 = 8.9521249196E-03 + progress = 0.035335 +RE_122 = 8.0328631724E-03 + progress = 0.102686 +RE_123 = 7.7645045402E-03 + progress = 0.033408 +RE_124 = 6.8457387600E-03 + progress = 0.118329 +RE_125 = 6.8199778643E-03 + progress = 0.003763 +RE_126 = 6.0501580588E-03 + progress = 0.112877 +RE_127 = 4.7782038106E-03 + progress = 0.210235 +RE_128 = 4.8128686503E-03 - progress =-0.007255 +RE_129 = 4.8448083792E-03 - progress =-0.006636 +RE_130 = 4.8192458627E-03 -+ progress = 0.005276 +RE_131 = 4.7452019525E-03 + progress = 0.015364 +RE_132 = 4.5240379971E-03 + progress = 0.046608 +RE_133 = 4.4130608363E-03 + progress = 0.024531 +RE_134 = 4.4398806602E-03 - progress =-0.006077 +RE_135 = 4.5612940779E-03 - progress =-0.027346 +RE_136 = 4.6791141288E-03 - progress =-0.025830 +RE_137 = 4.6920008282E-03 - progress =-0.002754 +RE_138 = 4.4028042995E-03 + progress = 0.061636 +RE_139 = 4.3468985511E-03 + progress = 0.012698 +RE_140 = 4.1423313907E-03 + progress = 0.047060 +RE_141 = 3.9377304525E-03 + progress = 0.049393 +RE_142 = 3.9658040512E-03 - progress =-0.007129 +RE_143 = 4.0309316768E-03 - progress =-0.016422 +RE_144 = 3.4389560270E-03 + progress = 0.146858 +RE_145 = 3.2381045665E-03 + progress = 0.058405 +RE_146 = 2.8620562222E-03 + progress = 0.116132 +RE_147 = 2.4358231826E-03 + progress = 0.148925 +RE_148 = 2.2686665540E-03 + progress = 0.068624 +RE_149 = 1.8093636839E-03 + progress = 0.202455 +RE_150 = 1.6305882061E-03 + progress = 0.098806 +RE_151 = 9.3688324303E-04 + progress = 0.425432 +RE_152 = 7.8925401991E-04 + progress = 0.157575 +RE_153 = 6.5742509936E-04 + progress = 0.167030 +RE_154 = 4.0745573897E-04 + progress = 0.380225 +RE_155 = 3.4811955476E-04 + progress = 0.145626 +RE_156 = 3.2836083678E-04 + progress = 0.056758 +RE_157 = 3.0268902431E-04 + progress = 0.078182 +RE_158 = 3.0375977284E-04 - progress =-0.003537 +RE_159 = 2.6664937852E-04 + progress = 0.122170 +RE_160 = 2.2896332769E-04 + progress = 0.141332 +RE_161 = 2.1610210452E-04 + progress = 0.056172 +RE_162 = 2.1400082545E-04 + progress = 0.009724 +RE_163 = 2.1882888390E-04 - progress =-0.022561 +RE_164 = 2.1550753829E-04 -+ progress = 0.015178 +RE_165 = 2.0559607622E-04 + progress = 0.045991 +RE_166 = 1.7539743816E-04 + progress = 0.146883 +RE_167 = 1.7453993817E-04 + progress = 0.004889 +RE_168 = 1.4990683420E-04 + progress = 0.141132 +RE_169 = 7.7848110714E-05 + progress = 0.480690 +RE_170 = 6.7148666372E-05 + progress = 0.137440 +RE_171 = 5.2588972444E-05 + progress = 0.216828 +RE_172 = 2.4241313436E-05 + progress = 0.539042 +RE_173 = 1.8983741631E-05 + progress = 0.216885 +RE_174 = 1.5910413595E-05 + progress = 0.161893 +RE_175 = 1.3670071295E-05 + progress = 0.140810 +RE_176 = 3.0673543500E-06 + progress = 0.775615 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 176 +Total number of matrix-vector products: 176 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0432 +--Everything below is processor times-- +Total time: 0.0426 + Initialization time: 0.0127 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0104 + make particle: 0.0001 + Internal fields: 0.0291 + one solution: 0.0291 + matvec products: 0.0259 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0002 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.5/CrossSec-Y new file mode 100644 index 00000000..e192d8fd --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 8.994469652e-25 +Qext = 4.501032388e-29 +Cabs = 7.330112832e-25 +Qabs = 3.668151269e-29 +Cenh = 8.9944696520E-25 +Crad = 1.6643568196E-25 + +EELS and Cathodoluminescence + +Peels = 1.8505137731E-03 +Pcl = 3.4242321529E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.5/log new file mode 100644 index 00000000..7a1dcf9e --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.5/log @@ -0,0 +1,223 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.5 -grid 6 -lambda 354.24056692460357 -m 0.1 1.42 ' +lambda: 354.2405669 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 0.1+1.42i +Dipoles/lambda: 14.1696 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.414615294 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:4617.708507+39383.45719i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.9831066143E-01 + progress = 0.001689 +RE_002 = 9.3684465034E-01 + progress = 0.061570 +RE_003 = 9.6345277778E-01 - progress =-0.028402 +RE_004 = 9.9207413136E-01 - progress =-0.029707 +RE_005 = 9.2790332748E-01 + progress = 0.064683 +RE_006 = 8.9813694792E-01 + progress = 0.032079 +RE_007 = 8.2322271255E-01 + progress = 0.083411 +RE_008 = 6.1838181635E-01 + progress = 0.248828 +RE_009 = 6.1313899009E-01 + progress = 0.008478 +RE_010 = 4.8217266483E-01 + progress = 0.213600 +RE_011 = 4.5692829490E-01 + progress = 0.052355 +RE_012 = 4.4444576547E-01 + progress = 0.027318 +RE_013 = 4.0482111986E-01 + progress = 0.089155 +RE_014 = 4.0259961244E-01 + progress = 0.005488 +RE_015 = 3.7135774131E-01 + progress = 0.077600 +RE_016 = 3.6775104057E-01 + progress = 0.009712 +RE_017 = 3.3138726121E-01 + progress = 0.098882 +RE_018 = 3.2582324106E-01 + progress = 0.016790 +RE_019 = 3.1501270469E-01 + progress = 0.033179 +RE_020 = 3.0139740504E-01 + progress = 0.043221 +RE_021 = 2.9837213116E-01 + progress = 0.010037 +RE_022 = 2.8057319293E-01 + progress = 0.059653 +RE_023 = 2.8194474786E-01 - progress =-0.004888 +RE_024 = 2.7875715487E-01 + progress = 0.011306 +RE_025 = 2.8355702878E-01 - progress =-0.017219 +RE_026 = 2.8249395559E-01 -+ progress = 0.003749 +RE_027 = 2.8309889772E-01 - progress =-0.002141 +RE_028 = 2.8308608916E-01 -+ progress = 0.000045 +RE_029 = 2.8754309002E-01 - progress =-0.015744 +RE_030 = 2.7581010918E-01 + progress = 0.040804 +RE_031 = 2.7712847768E-01 - progress =-0.004780 +RE_032 = 2.7376939765E-01 + progress = 0.012121 +RE_033 = 2.7865672587E-01 - progress =-0.017852 +RE_034 = 2.6938044616E-01 + progress = 0.033289 +RE_035 = 2.1977601646E-01 + progress = 0.184143 +RE_036 = 2.1613076993E-01 + progress = 0.016586 +RE_037 = 1.7780592089E-01 + progress = 0.177323 +RE_038 = 1.7821899315E-01 - progress =-0.002323 +RE_039 = 1.7668545021E-01 + progress = 0.008605 +RE_040 = 1.7430439476E-01 + progress = 0.013476 +RE_041 = 1.6374252765E-01 + progress = 0.060594 +RE_042 = 1.5550372755E-01 + progress = 0.050316 +RE_043 = 1.4910537734E-01 + progress = 0.041146 +RE_044 = 1.4522196105E-01 + progress = 0.026045 +RE_045 = 1.3944890497E-01 + progress = 0.039753 +RE_046 = 1.2041282037E-01 + progress = 0.136509 +RE_047 = 1.0845597784E-01 + progress = 0.099299 +RE_048 = 1.0394318827E-01 + progress = 0.041609 +RE_049 = 9.9508440226E-02 + progress = 0.042665 +RE_050 = 8.4141057136E-02 + progress = 0.154433 +RE_051 = 5.7044648146E-02 + progress = 0.322036 +RE_052 = 5.6759524011E-02 + progress = 0.004998 +RE_053 = 5.8903191828E-02 - progress =-0.037768 +RE_054 = 5.6825981840E-02 -+ progress = 0.035265 +RE_055 = 5.0767704396E-02 + progress = 0.106611 +RE_056 = 4.5771146987E-02 + progress = 0.098420 +RE_057 = 3.6452997485E-02 + progress = 0.203581 +RE_058 = 3.6580374400E-02 - progress =-0.003494 +RE_059 = 3.7028017680E-02 - progress =-0.012237 +RE_060 = 2.9613219270E-02 + progress = 0.200248 +RE_061 = 2.5964596534E-02 + progress = 0.123209 +RE_062 = 2.2862027603E-02 + progress = 0.119492 +RE_063 = 2.1772461996E-02 + progress = 0.047658 +RE_064 = 2.1597215435E-02 + progress = 0.008049 +RE_065 = 2.1648799068E-02 - progress =-0.002388 +RE_066 = 2.1877055557E-02 - progress =-0.010544 +RE_067 = 2.1829505566E-02 -+ progress = 0.002174 +RE_068 = 2.1546487146E-02 + progress = 0.012965 +RE_069 = 2.1417775574E-02 + progress = 0.005974 +RE_070 = 2.1384904781E-02 + progress = 0.001535 +RE_071 = 2.0611334488E-02 + progress = 0.036174 +RE_072 = 2.0425455896E-02 + progress = 0.009018 +RE_073 = 2.0143399175E-02 + progress = 0.013809 +RE_074 = 1.9165044920E-02 + progress = 0.048569 +RE_075 = 1.8602387472E-02 + progress = 0.029359 +RE_076 = 1.7314684430E-02 + progress = 0.069222 +RE_077 = 1.5871489940E-02 + progress = 0.083351 +RE_078 = 1.4412875019E-02 + progress = 0.091902 +RE_079 = 1.3246740026E-02 + progress = 0.080909 +RE_080 = 1.1502313752E-02 + progress = 0.131687 +RE_081 = 8.7303611405E-03 + progress = 0.240991 +RE_082 = 8.2399473266E-03 + progress = 0.056173 +RE_083 = 7.6922832702E-03 + progress = 0.066465 +RE_084 = 5.7250780844E-03 + progress = 0.255737 +RE_085 = 5.1466955326E-03 + progress = 0.101026 +RE_086 = 4.9283991318E-03 + progress = 0.042415 +RE_087 = 4.9486423485E-03 - progress =-0.004107 +RE_088 = 5.0107934744E-03 - progress =-0.012559 +RE_089 = 5.0713862487E-03 - progress =-0.012092 +RE_090 = 5.1426428037E-03 - progress =-0.014051 +RE_091 = 4.2462140449E-03 + progress = 0.174313 +RE_092 = 3.4022630965E-03 + progress = 0.198754 +RE_093 = 3.2659754915E-03 + progress = 0.040058 +RE_094 = 2.7883992993E-03 + progress = 0.146228 +RE_095 = 2.6628080120E-03 + progress = 0.045041 +RE_096 = 2.4033319168E-03 + progress = 0.097445 +RE_097 = 2.0642092146E-03 + progress = 0.141105 +RE_098 = 2.0090136802E-03 + progress = 0.026739 +RE_099 = 2.0175209905E-03 - progress =-0.004235 +RE_100 = 1.9475205859E-03 + progress = 0.034696 +RE_101 = 1.9562201903E-03 - progress =-0.004467 +RE_102 = 1.7770403653E-03 + progress = 0.091595 +RE_103 = 1.6888034087E-03 + progress = 0.049654 +RE_104 = 1.6362573488E-03 + progress = 0.031114 +RE_105 = 1.3643065265E-03 + progress = 0.166203 +RE_106 = 1.2682841951E-03 + progress = 0.070382 +RE_107 = 1.2718479752E-03 - progress =-0.002810 +RE_108 = 1.2251575510E-03 + progress = 0.036711 +RE_109 = 1.1490489515E-03 + progress = 0.062121 +RE_110 = 1.0708134417E-03 + progress = 0.068087 +RE_111 = 1.0522764075E-03 + progress = 0.017311 +RE_112 = 1.0244977492E-03 + progress = 0.026399 +RE_113 = 9.7278059531E-04 + progress = 0.050480 +RE_114 = 9.2055100655E-04 + progress = 0.053691 +RE_115 = 8.8817089469E-04 + progress = 0.035175 +RE_116 = 8.4776881812E-04 + progress = 0.045489 +RE_117 = 8.3879593215E-04 + progress = 0.010584 +RE_118 = 7.8077301479E-04 + progress = 0.069174 +RE_119 = 7.2510790746E-04 + progress = 0.071295 +RE_120 = 5.9890913288E-04 + progress = 0.174041 +RE_121 = 5.9967139689E-04 - progress =-0.001273 +RE_122 = 5.7787800184E-04 + progress = 0.036342 +RE_123 = 5.0197507653E-04 + progress = 0.131348 +RE_124 = 4.9151933700E-04 + progress = 0.020829 +RE_125 = 4.0297060978E-04 + progress = 0.180153 +RE_126 = 3.9179022207E-04 + progress = 0.027745 +RE_127 = 3.4975311830E-04 + progress = 0.107295 +RE_128 = 3.2262793221E-04 + progress = 0.077555 +RE_129 = 3.2569784219E-04 - progress =-0.009515 +RE_130 = 3.1734434466E-04 + progress = 0.025648 +RE_131 = 3.1088805832E-04 + progress = 0.020345 +RE_132 = 2.8880091038E-04 + progress = 0.071045 +RE_133 = 2.6024387631E-04 + progress = 0.098881 +RE_134 = 1.9213673457E-04 + progress = 0.261705 +RE_135 = 1.6907982330E-04 + progress = 0.120003 +RE_136 = 1.5967208369E-04 + progress = 0.055641 +RE_137 = 1.5525264937E-04 + progress = 0.027678 +RE_138 = 1.5915973591E-04 - progress =-0.025166 +RE_139 = 1.6255796683E-04 - progress =-0.021351 +RE_140 = 1.5810816146E-04 -+ progress = 0.027374 +RE_141 = 1.5491811724E-04 + progress = 0.020176 +RE_142 = 1.5558403399E-04 - progress =-0.004299 +RE_143 = 1.5522027729E-04 -+ progress = 0.002338 +RE_144 = 1.5823489702E-04 - progress =-0.019422 +RE_145 = 1.4250231917E-04 + progress = 0.099425 +RE_146 = 1.3104115246E-04 + progress = 0.080428 +RE_147 = 1.1937865900E-04 + progress = 0.088999 +RE_148 = 1.1207957667E-04 + progress = 0.061142 +RE_149 = 7.8349267319E-05 + progress = 0.300950 +RE_150 = 3.0386015465E-05 + progress = 0.612172 +RE_151 = 2.6483592313E-05 + progress = 0.128428 +RE_152 = 2.4675413602E-05 + progress = 0.068275 +RE_153 = 2.1468982200E-05 + progress = 0.129944 +RE_154 = 2.0523096630E-05 + progress = 0.044058 +RE_155 = 1.7769261872E-05 + progress = 0.134182 +RE_156 = 1.6906936073E-05 + progress = 0.048529 +RE_157 = 1.5146847414E-05 + progress = 0.104105 +RE_158 = 1.1410505335E-05 + progress = 0.246675 +RE_159 = 1.0929179085E-05 + progress = 0.042183 +RE_160 = 9.0598499795E-06 + progress = 0.171040 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 160 +Total number of matrix-vector products: 160 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0407 +--Everything below is processor times-- +Total time: 0.0398 + Initialization time: 0.0128 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0105 + make particle: 0.0001 + Internal fields: 0.0262 + one solution: 0.0262 + matvec products: 0.0232 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0002 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.62/CrossSec-Y new file mode 100644 index 00000000..b4c8a4e3 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.62/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.779661173e-24 +Qext = 8.905819786e-29 +Cabs = 1.545577506e-24 +Qabs = 7.734413123e-29 +Cenh = 1.7796611728E-24 +Crad = 2.3408366734E-25 + +EELS and Cathodoluminescence + +Peels = 3.5400839441E-03 +Pcl = 4.6563685548E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.62/log new file mode 100644 index 00000000..0d055eb1 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.62/log @@ -0,0 +1,161 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.62 -grid 6 -lambda 342.49778570058356 -m 0.14 1.14 ' +lambda: 342.4977857 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 0.14+1.14i +Dipoles/lambda: 13.6999 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.46311639 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:-9259.273302+5758.663828i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.9782535375E-01 + progress = 0.002175 +RE_002 = 9.6218192296E-01 + progress = 0.035721 +RE_003 = 9.9677415157E-01 - progress =-0.035952 +RE_004 = 1.0194008740E+00 - progress =-0.022700 +RE_005 = 8.3392771047E-01 + progress = 0.181943 +RE_006 = 8.3035670944E-01 + progress = 0.004282 +RE_007 = 7.0134745972E-01 + progress = 0.155366 +RE_008 = 5.8703248101E-01 + progress = 0.162993 +RE_009 = 5.7549263023E-01 + progress = 0.019658 +RE_010 = 4.5905133878E-01 + progress = 0.202333 +RE_011 = 4.4794048227E-01 + progress = 0.024204 +RE_012 = 4.3981504953E-01 + progress = 0.018140 +RE_013 = 4.2936669877E-01 + progress = 0.023756 +RE_014 = 3.8529984231E-01 + progress = 0.102632 +RE_015 = 3.6470114058E-01 + progress = 0.053461 +RE_016 = 3.0962125321E-01 + progress = 0.151027 +RE_017 = 2.7509084081E-01 + progress = 0.111525 +RE_018 = 2.7373612662E-01 + progress = 0.004925 +RE_019 = 2.2407095241E-01 + progress = 0.181434 +RE_020 = 2.2203488806E-01 + progress = 0.009087 +RE_021 = 2.1147677239E-01 + progress = 0.047552 +RE_022 = 2.1228133781E-01 - progress =-0.003805 +RE_023 = 1.5643670315E-01 + progress = 0.263069 +RE_024 = 1.5376266177E-01 + progress = 0.017093 +RE_025 = 1.3076129471E-01 + progress = 0.149590 +RE_026 = 1.2880393203E-01 + progress = 0.014969 +RE_027 = 1.3012546391E-01 - progress =-0.010260 +RE_028 = 1.3149567445E-01 - progress =-0.010530 +RE_029 = 1.1366019380E-01 + progress = 0.135635 +RE_030 = 8.2317668651E-02 + progress = 0.275756 +RE_031 = 7.6603561491E-02 + progress = 0.069415 +RE_032 = 6.5639328316E-02 + progress = 0.143130 +RE_033 = 5.3705794819E-02 + progress = 0.181805 +RE_034 = 5.4097691438E-02 - progress =-0.007297 +RE_035 = 4.8934348367E-02 + progress = 0.095445 +RE_036 = 4.3030504569E-02 + progress = 0.120648 +RE_037 = 3.7271428616E-02 + progress = 0.133837 +RE_038 = 3.2699556786E-02 + progress = 0.122664 +RE_039 = 2.9704433022E-02 + progress = 0.091595 +RE_040 = 2.8050015670E-02 + progress = 0.055696 +RE_041 = 2.6643269653E-02 + progress = 0.050151 +RE_042 = 2.6480660736E-02 + progress = 0.006103 +RE_043 = 2.4802572851E-02 + progress = 0.063370 +RE_044 = 2.2329138365E-02 + progress = 0.099725 +RE_045 = 1.9395240052E-02 + progress = 0.131393 +RE_046 = 1.7836779700E-02 + progress = 0.080353 +RE_047 = 1.7662174186E-02 + progress = 0.009789 +RE_048 = 1.3780155396E-02 + progress = 0.219793 +RE_049 = 1.2562254397E-02 + progress = 0.088381 +RE_050 = 1.0631464194E-02 + progress = 0.153698 +RE_051 = 9.5178195546E-03 + progress = 0.104750 +RE_052 = 9.5454358477E-03 - progress =-0.002902 +RE_053 = 9.8326589855E-03 - progress =-0.030090 +RE_054 = 7.8748529570E-03 + progress = 0.199113 +RE_055 = 7.6035469391E-03 + progress = 0.034452 +RE_056 = 5.3858501640E-03 + progress = 0.291666 +RE_057 = 4.6632535036E-03 + progress = 0.134166 +RE_058 = 3.6962957495E-03 + progress = 0.207357 +RE_059 = 3.4174695122E-03 + progress = 0.075434 +RE_060 = 2.2468076203E-03 + progress = 0.342552 +RE_061 = 2.1265970404E-03 + progress = 0.053503 +RE_062 = 1.7512527418E-03 + progress = 0.176500 +RE_063 = 1.6973354055E-03 + progress = 0.030788 +RE_064 = 1.6618684086E-03 + progress = 0.020896 +RE_065 = 1.4628301603E-03 + progress = 0.119768 +RE_066 = 1.3725925674E-03 + progress = 0.061687 +RE_067 = 1.3611082303E-03 + progress = 0.008367 +RE_068 = 1.1271699725E-03 + progress = 0.171873 +RE_069 = 1.0890063941E-03 + progress = 0.033858 +RE_070 = 1.0421583499E-03 + progress = 0.043019 +RE_071 = 9.6357202896E-04 + progress = 0.075407 +RE_072 = 9.5023283832E-04 + progress = 0.013843 +RE_073 = 8.9575276617E-04 + progress = 0.057333 +RE_074 = 7.4725015285E-04 + progress = 0.165785 +RE_075 = 6.5541000944E-04 + progress = 0.122904 +RE_076 = 4.4980434226E-04 + progress = 0.313705 +RE_077 = 3.8460022859E-04 + progress = 0.144961 +RE_078 = 3.7000868199E-04 + progress = 0.037940 +RE_079 = 3.4226360604E-04 + progress = 0.074985 +RE_080 = 2.8888522224E-04 + progress = 0.155957 +RE_081 = 1.4781891131E-04 + progress = 0.488313 +RE_082 = 1.4519876427E-04 + progress = 0.017725 +RE_083 = 1.2898690607E-04 + progress = 0.111653 +RE_084 = 1.0245392989E-04 + progress = 0.205703 +RE_085 = 7.8280329519E-05 + progress = 0.235946 +RE_086 = 7.4097393854E-05 + progress = 0.053435 +RE_087 = 5.9055195494E-05 + progress = 0.203006 +RE_088 = 4.7383971196E-05 + progress = 0.197632 +RE_089 = 4.3071570136E-05 + progress = 0.091010 +RE_090 = 3.9726798939E-05 + progress = 0.077656 +RE_091 = 2.4662422488E-05 + progress = 0.379199 +RE_092 = 2.2730809113E-05 + progress = 0.078322 +RE_093 = 2.1697016849E-05 + progress = 0.045480 +RE_094 = 1.9878915888E-05 + progress = 0.083795 +RE_095 = 1.9468274284E-05 + progress = 0.020657 +RE_096 = 1.7571278585E-05 + progress = 0.097440 +RE_097 = 1.0744009725E-05 + progress = 0.388547 +RE_098 = 8.9771339272E-06 + progress = 0.164452 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 98 +Total number of matrix-vector products: 98 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0310 +--Everything below is processor times-- +Total time: 0.0300 + Initialization time: 0.0127 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0103 + make particle: 0.0001 + Internal fields: 0.0166 + one solution: 0.0166 + matvec products: 0.0147 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0002 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.74/CrossSec-Y new file mode 100644 index 00000000..3deeff72 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 9.851078332e-25 +Qext = 4.929698398e-29 +Cabs = 8.726376359e-25 +Qabs = 4.36687255e-29 +Cenh = 9.8510783321E-25 +Crad = 1.1247019731E-25 + +EELS and Cathodoluminescence + +Peels = 1.8966927129E-03 +Pcl = 2.1654624648E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.74/log new file mode 100644 index 00000000..bbaf332c --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.74/log @@ -0,0 +1,123 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.74 -grid 6 -lambda 331.5085519347894 -m 0.17 0.83 ' +lambda: 331.5085519 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 0.17+0.83i +Dipoles/lambda: 13.2603 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.511617486 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:-4266.331833+1684.044466i +x_0 = E_inc +RE_000 = 8.9356105919E-01 +RE_001 = 9.3528323927E-01 - progress =-0.046692 +RE_002 = 9.2765033421E-01 -+ progress = 0.008161 +RE_003 = 8.0089175010E-01 + progress = 0.136645 +RE_004 = 7.9055905515E-01 + progress = 0.012901 +RE_005 = 6.2208911542E-01 + progress = 0.213102 +RE_006 = 4.9315078486E-01 + progress = 0.207267 +RE_007 = 4.1404827468E-01 + progress = 0.160402 +RE_008 = 3.0794189263E-01 + progress = 0.256266 +RE_009 = 2.8760854720E-01 + progress = 0.066030 +RE_010 = 2.1930187614E-01 + progress = 0.237499 +RE_011 = 2.2888634672E-01 - progress =-0.043704 +RE_012 = 2.0778222695E-01 + progress = 0.092203 +RE_013 = 1.7530435407E-01 + progress = 0.156307 +RE_014 = 1.7428204829E-01 + progress = 0.005832 +RE_015 = 1.1956154196E-01 + progress = 0.313977 +RE_016 = 9.8583215323E-02 + progress = 0.175460 +RE_017 = 1.0389857489E-01 - progress =-0.053917 +RE_018 = 9.3239213400E-02 + progress = 0.102594 +RE_019 = 6.3540323668E-02 + progress = 0.318524 +RE_020 = 6.6811224708E-02 - progress =-0.051478 +RE_021 = 6.6937074195E-02 - progress =-0.001884 +RE_022 = 3.8614410035E-02 + progress = 0.423124 +RE_023 = 2.1287015353E-02 + progress = 0.448729 +RE_024 = 1.7705739493E-02 + progress = 0.168238 +RE_025 = 1.6342524633E-02 + progress = 0.076993 +RE_026 = 1.5147421135E-02 + progress = 0.073128 +RE_027 = 1.3246153822E-02 + progress = 0.125518 +RE_028 = 7.8619801949E-03 + progress = 0.406471 +RE_029 = 6.3266777413E-03 + progress = 0.195282 +RE_030 = 6.2756144902E-03 + progress = 0.008071 +RE_031 = 6.1171446121E-03 + progress = 0.025252 +RE_032 = 3.0198197415E-03 + progress = 0.506335 +RE_033 = 3.0980638701E-03 - progress =-0.025910 +RE_034 = 2.9861123309E-03 + progress = 0.036136 +RE_035 = 2.4271701599E-03 + progress = 0.187181 +RE_036 = 1.7271503097E-03 + progress = 0.288410 +RE_037 = 1.3548369586E-03 + progress = 0.215565 +RE_038 = 1.1029290441E-03 + progress = 0.185932 +RE_039 = 1.0039055309E-03 + progress = 0.089782 +RE_040 = 9.6843003100E-04 + progress = 0.035337 +RE_041 = 9.1513300159E-04 + progress = 0.055034 +RE_042 = 8.4160785725E-04 + progress = 0.080344 +RE_043 = 6.9963581390E-04 + progress = 0.168691 +RE_044 = 4.8137713505E-04 + progress = 0.311960 +RE_045 = 4.4795135281E-04 + progress = 0.069438 +RE_046 = 5.3473124803E-04 - progress =-0.193726 +RE_047 = 2.8194298871E-04 + progress = 0.472739 +RE_048 = 1.8837317331E-04 + progress = 0.331875 +RE_049 = 1.3828927549E-04 + progress = 0.265876 +RE_050 = 1.2503465744E-04 + progress = 0.095847 +RE_051 = 1.1996564325E-04 + progress = 0.040541 +RE_052 = 6.0003033678E-05 + progress = 0.499832 +RE_053 = 4.7488061892E-05 + progress = 0.208572 +RE_054 = 4.6734130189E-05 + progress = 0.015876 +RE_055 = 2.7907492819E-05 + progress = 0.402846 +RE_056 = 2.6352053534E-05 + progress = 0.055736 +RE_057 = 2.7874438624E-05 - progress =-0.057771 +RE_058 = 1.9649408962E-05 + progress = 0.295074 +RE_059 = 1.2396223389E-05 + progress = 0.369130 +RE_060 = 8.7848009131E-06 + progress = 0.291332 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 60 +Total number of matrix-vector products: 61 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0236 +--Everything below is processor times-- +Total time: 0.0230 + Initialization time: 0.0129 + init interaction: 0.0000 + init Dmatrix: 0.0018 + FFT setup: 0.0105 + make particle: 0.0001 + Internal fields: 0.0094 + one solution: 0.0094 + matvec products: 0.0084 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.87/CrossSec-Y new file mode 100644 index 00000000..8d29ce3a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.87/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.593835873e-25 +Qext = 1.298013082e-29 +Cabs = 2.508876609e-25 +Qabs = 1.255497579e-29 +Cenh = 2.5938358729E-25 +Crad = 8.4959264186E-27 + +EELS and Cathodoluminescence + +Peels = 4.8263224344E-04 +Pcl = 1.5808278659E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.87/log new file mode 100644 index 00000000..1e07105b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.87/log @@ -0,0 +1,72 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.87 -grid 6 -lambda 320.3726057457655 -m 0.81 0.39 ' +lambda: 320.3726057 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 0.81+0.39i +Dipoles/lambda: 12.8149 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.564160339 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:-471.4000326+1060.13063i +x_0 = E_inc +RE_000 = 2.2860559564E-01 +RE_001 = 2.0933703792E-01 + progress = 0.084287 +RE_002 = 4.1274750083E-02 + progress = 0.802831 +RE_003 = 1.1612574841E-02 + progress = 0.718652 +RE_004 = 3.6343080145E-03 + progress = 0.687037 +RE_005 = 8.7588286067E-04 + progress = 0.758996 +RE_006 = 2.0814609481E-04 + progress = 0.762359 +RE_007 = 5.7916219387E-05 + progress = 0.721752 +RE_008 = 1.5528171369E-05 + progress = 0.731886 +RE_009 = 6.1231994523E-06 + progress = 0.605672 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 9 +Total number of matrix-vector products: 10 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0156 +--Everything below is processor times-- +Total time: 0.0154 + Initialization time: 0.0130 + init interaction: 0.0000 + init Dmatrix: 0.0019 + FFT setup: 0.0104 + make particle: 0.0001 + Internal fields: 0.0017 + one solution: 0.0017 + matvec products: 0.0015 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0002 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.99/CrossSec-Y new file mode 100644 index 00000000..3adf11ee --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.99/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.248092266e-25 +Qext = 1.625417513e-29 +Cabs = 3.101089054e-25 +Qabs = 1.551853841e-29 +Cenh = 3.2480922662E-25 +Crad = 1.4700321170E-26 + +EELS and Cathodoluminescence + +Peels = 5.8619251290E-04 +Pcl = 2.6530090592E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.99/log new file mode 100644 index 00000000..3b13a496 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.99/log @@ -0,0 +1,75 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.99 -grid 6 -lambda 310.737339407547 -m 1.13 0.62 ' +lambda: 310.7373394 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 1.13+0.62i +Dipoles/lambda: 12.4295 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.612661435 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:596.6977378+1517.944661i +x_0 = E_inc +RE_000 = 3.2449650210E-01 +RE_001 = 3.3563482738E-01 - progress =-0.034325 +RE_002 = 9.0996640503E-02 + progress = 0.728882 +RE_003 = 3.2393562223E-02 + progress = 0.644014 +RE_004 = 1.3374564510E-02 + progress = 0.587123 +RE_005 = 4.3973502546E-03 + progress = 0.671215 +RE_006 = 1.3502064063E-03 + progress = 0.692950 +RE_007 = 4.4873962632E-04 + progress = 0.667651 +RE_008 = 1.4661001153E-04 + progress = 0.673285 +RE_009 = 7.7331820994E-05 + progress = 0.472534 +RE_010 = 2.7806617449E-05 + progress = 0.640425 +RE_011 = 1.3148887220E-05 + progress = 0.527131 +RE_012 = 7.1575438036E-06 + progress = 0.455654 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 12 +Total number of matrix-vector products: 13 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0154 +--Everything below is processor times-- +Total time: 0.0153 + Initialization time: 0.0125 + init interaction: 0.0000 + init Dmatrix: 0.0018 + FFT setup: 0.0101 + make particle: 0.0001 + Internal fields: 0.0020 + one solution: 0.0020 + matvec products: 0.0017 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0002 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.12/CrossSec-Y new file mode 100644 index 00000000..be4ab8ca --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.956010679e-25 +Qext = 1.97967561e-29 +Cabs = 3.671343381e-25 +Qabs = 1.837221772e-29 +Cenh = 3.9560106792E-25 +Crad = 2.8466729779E-26 + +EELS and Cathodoluminescence + +Peels = 6.9142494635E-04 +Pcl = 4.9753675373E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.12/log new file mode 100644 index 00000000..dd14e8c7 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.12/log @@ -0,0 +1,80 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.12 -grid 6 -lambda 300.9325204456584 -m 1.34 0.96 ' +lambda: 300.9325204 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 1.34+0.96i +Dipoles/lambda: 12.0373 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.665204289 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:1568.667505+1934.994889i +x_0 = E_inc +RE_000 = 5.0044389749E-01 +RE_001 = 5.5456190911E-01 - progress =-0.108140 +RE_002 = 2.4989605901E-01 + progress = 0.549381 +RE_003 = 1.1334812934E-01 + progress = 0.546419 +RE_004 = 6.7171258995E-02 + progress = 0.407390 +RE_005 = 3.2730257785E-02 + progress = 0.512734 +RE_006 = 1.5335994131E-02 + progress = 0.531443 +RE_007 = 7.2152259286E-03 + progress = 0.529523 +RE_008 = 3.2130998087E-03 + progress = 0.554678 +RE_009 = 2.6446299619E-03 + progress = 0.176923 +RE_010 = 1.1568296396E-03 + progress = 0.562574 +RE_011 = 7.2298256096E-04 + progress = 0.375031 +RE_012 = 6.0747958675E-04 + progress = 0.159759 +RE_013 = 2.2446058468E-04 + progress = 0.630505 +RE_014 = 1.0627088479E-04 + progress = 0.526550 +RE_015 = 5.1685807786E-05 + progress = 0.513641 +RE_016 = 1.3787741093E-05 + progress = 0.733239 +RE_017 = 9.3327953918E-06 + progress = 0.323109 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 17 +Total number of matrix-vector products: 18 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0205 +--Everything below is processor times-- +Total time: 0.0196 + Initialization time: 0.0140 + init interaction: 0.0000 + init Dmatrix: 0.0018 + FFT setup: 0.0115 + make particle: 0.0001 + Internal fields: 0.0039 + one solution: 0.0039 + matvec products: 0.0030 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0011 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.24/CrossSec-Y new file mode 100644 index 00000000..0551e482 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.24/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.198845892e-25 +Qext = 2.101195744e-29 +Cabs = 3.852504779e-25 +Qabs = 1.927878959e-29 +Cenh = 4.1988458917E-25 +Crad = 3.4634111303E-26 + +EELS and Cathodoluminescence + +Peels = 7.1309745098E-04 +Pcl = 5.8819726001E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.24/log new file mode 100644 index 00000000..61236c1c --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.24/log @@ -0,0 +1,83 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.24 -grid 6 -lambda 292.4155623198378 -m 1.39 1.16 ' +lambda: 292.4155623 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 1.39+1.16i +Dipoles/lambda: 11.6966 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.713705385 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:2036.478561+2111.69282i +x_0 = E_inc +RE_000 = 5.9436983084E-01 +RE_001 = 6.3637009554E-01 - progress =-0.070664 +RE_002 = 3.7084015277E-01 + progress = 0.417257 +RE_003 = 1.7215504931E-01 + progress = 0.535770 +RE_004 = 1.1762348344E-01 + progress = 0.316758 +RE_005 = 6.5949891857E-02 + progress = 0.439314 +RE_006 = 3.6982420067E-02 + progress = 0.439235 +RE_007 = 2.0323091272E-02 + progress = 0.450466 +RE_008 = 9.9312834279E-03 + progress = 0.511330 +RE_009 = 1.0798431169E-02 - progress =-0.087315 +RE_010 = 5.4864939079E-03 + progress = 0.491917 +RE_011 = 5.4118202663E-03 + progress = 0.013610 +RE_012 = 5.7564692874E-03 - progress =-0.063684 +RE_013 = 1.0902523185E-03 + progress = 0.810604 +RE_014 = 7.2553994461E-04 + progress = 0.334521 +RE_015 = 4.8072093971E-04 + progress = 0.337430 +RE_016 = 1.2345951197E-04 + progress = 0.743178 +RE_017 = 9.4618165292E-05 + progress = 0.233610 +RE_018 = 1.0590023278E-04 - progress =-0.119238 +RE_019 = 1.5207867661E-05 + progress = 0.856394 +RE_020 = 9.4668479120E-06 + progress = 0.377503 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 20 +Total number of matrix-vector products: 21 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0235 +--Everything below is processor times-- +Total time: 0.0214 + Initialization time: 0.0143 + init interaction: 0.0000 + init Dmatrix: 0.0018 + FFT setup: 0.0117 + make particle: 0.0001 + Internal fields: 0.0063 + one solution: 0.0063 + matvec products: 0.0049 + incident beam: 0.0003 + init solver: 0.0008 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.36/CrossSec-Y new file mode 100644 index 00000000..7ac89634 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.36/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.182656328e-25 +Qext = 2.093094127e-29 +Cabs = 3.822030304e-25 +Qabs = 1.912628855e-29 +Cenh = 4.1826563284E-25 +Crad = 3.6062602448E-26 + +EELS and Cathodoluminescence + +Peels = 6.9079708774E-04 +Pcl = 5.9560094809E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.36/log new file mode 100644 index 00000000..87e5f9af --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.36/log @@ -0,0 +1,86 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.36 -grid 6 -lambda 284.36742757709 -m 1.41 1.26 ' +lambda: 284.3674276 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 1.41+1.26i +Dipoles/lambda: 11.3747 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.762206481 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:2269.266648+2162.452403i +x_0 = E_inc +RE_000 = 6.4014582311E-01 +RE_001 = 6.3708830650E-01 + progress = 0.004776 +RE_002 = 4.3882353367E-01 + progress = 0.311205 +RE_003 = 2.0371099157E-01 + progress = 0.535779 +RE_004 = 1.4931216692E-01 + progress = 0.267039 +RE_005 = 8.9698271787E-02 + progress = 0.399257 +RE_006 = 5.4843575380E-02 + progress = 0.388577 +RE_007 = 3.2542620865E-02 + progress = 0.406628 +RE_008 = 1.8065174813E-02 + progress = 0.444876 +RE_009 = 1.8927668022E-02 - progress =-0.047743 +RE_010 = 1.1370575542E-02 + progress = 0.399262 +RE_011 = 1.1344118599E-02 + progress = 0.002327 +RE_012 = 1.1974235825E-02 - progress =-0.055546 +RE_013 = 1.9963156860E-03 + progress = 0.833282 +RE_014 = 1.6485144277E-03 + progress = 0.174222 +RE_015 = 1.2701529366E-03 + progress = 0.229517 +RE_016 = 3.1233254271E-04 + progress = 0.754098 +RE_017 = 2.1216539239E-04 + progress = 0.320707 +RE_018 = 2.2313724518E-04 - progress =-0.051714 +RE_019 = 5.3274055417E-05 + progress = 0.761250 +RE_020 = 3.3715765716E-05 + progress = 0.367126 +RE_021 = 2.0955351672E-05 + progress = 0.378470 +RE_022 = 1.1008126432E-05 + progress = 0.474687 +RE_023 = 3.3414659196E-06 + progress = 0.696455 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 23 +Total number of matrix-vector products: 24 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0223 +--Everything below is processor times-- +Total time: 0.0211 + Initialization time: 0.0166 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0143 + make particle: 0.0001 + Internal fields: 0.0038 + one solution: 0.0038 + matvec products: 0.0032 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.49/CrossSec-Y new file mode 100644 index 00000000..2f8b7e1c --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.49/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.112120736e-25 +Qext = 2.05779655e-29 +Cabs = 3.755184737e-25 +Qabs = 1.879177848e-29 +Cenh = 4.1121207362E-25 +Crad = 3.5693599878E-26 + +EELS and Cathodoluminescence + +Peels = 6.5948408884E-04 +Pcl = 5.7243847402E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.49/log new file mode 100644 index 00000000..cbdb9f68 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.49/log @@ -0,0 +1,86 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.49 -grid 6 -lambda 276.1340722129426 -m 1.41 1.33 ' +lambda: 276.1340722 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 1.41+1.33i +Dipoles/lambda: 11.0454 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.814749334 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:2422.573039+2209.968951i +x_0 = E_inc +RE_000 = 6.7515712686E-01 +RE_001 = 6.0952713563E-01 + progress = 0.097207 +RE_002 = 4.9126836912E-01 + progress = 0.194017 +RE_003 = 2.2967111509E-01 + progress = 0.532494 +RE_004 = 1.7609036322E-01 + progress = 0.233293 +RE_005 = 1.1207272703E-01 + progress = 0.363550 +RE_006 = 7.2701106921E-02 + progress = 0.351304 +RE_007 = 4.4839565917E-02 + progress = 0.383234 +RE_008 = 3.5959138941E-02 + progress = 0.198049 +RE_009 = 2.9438436078E-02 + progress = 0.181336 +RE_010 = 1.7559407932E-02 + progress = 0.403521 +RE_011 = 1.6585298209E-02 + progress = 0.055475 +RE_012 = 1.6749096837E-02 - progress =-0.009876 +RE_013 = 3.3452468629E-03 + progress = 0.800273 +RE_014 = 3.1742545764E-03 + progress = 0.051115 +RE_015 = 2.7268604001E-03 + progress = 0.140945 +RE_016 = 5.6932395149E-04 + progress = 0.791216 +RE_017 = 3.5375825567E-04 + progress = 0.378635 +RE_018 = 3.5880200434E-04 - progress =-0.014258 +RE_019 = 1.2224513937E-04 + progress = 0.659296 +RE_020 = 9.0292910404E-05 + progress = 0.261378 +RE_021 = 4.1597123146E-05 + progress = 0.539309 +RE_022 = 3.2611685296E-05 + progress = 0.216011 +RE_023 = 8.8018781258E-06 + progress = 0.730100 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 23 +Total number of matrix-vector products: 24 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0179 +--Everything below is processor times-- +Total time: 0.0175 + Initialization time: 0.0128 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0104 + make particle: 0.0001 + Internal fields: 0.0040 + one solution: 0.0040 + matvec products: 0.0035 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0002 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.61/CrossSec-Y new file mode 100644 index 00000000..8bddd724 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.61/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.061956678e-25 +Qext = 2.032693341e-29 +Cabs = 3.718280482e-25 +Qabs = 1.860710139e-29 +Cenh = 4.0619566775E-25 +Crad = 3.4367619512E-26 + +EELS and Cathodoluminescence + +Peels = 6.3448179741E-04 +Pcl = 5.3682574019E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.61/log new file mode 100644 index 00000000..a06675a4 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.61/log @@ -0,0 +1,88 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.61 -grid 6 -lambda 268.9462004850569 -m 1.38 1.37 ' +lambda: 268.9462005 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 1.38+1.37i +Dipoles/lambda: 10.7578 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.86325043 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:2497.652596+2298.636486i +x_0 = E_inc +RE_000 = 7.0394563674E-01 +RE_001 = 5.8424284492E-01 + progress = 0.170046 +RE_002 = 5.3143969064E-01 + progress = 0.090379 +RE_003 = 2.5169209569E-01 + progress = 0.526396 +RE_004 = 1.9727393009E-01 + progress = 0.216209 +RE_005 = 1.3161799525E-01 + progress = 0.332816 +RE_006 = 8.8430281386E-02 + progress = 0.328129 +RE_007 = 5.4833649770E-02 + progress = 0.379922 +RE_008 = 5.2874235073E-02 + progress = 0.035734 +RE_009 = 3.9224658956E-02 + progress = 0.258152 +RE_010 = 2.3376984899E-02 + progress = 0.404023 +RE_011 = 2.0266656854E-02 + progress = 0.133051 +RE_012 = 1.9301697103E-02 + progress = 0.047613 +RE_013 = 4.6840510345E-03 + progress = 0.757324 +RE_014 = 4.8780080698E-03 - progress =-0.041408 +RE_015 = 5.0068975954E-03 - progress =-0.026423 +RE_016 = 8.2578841550E-04 + progress = 0.835070 +RE_017 = 5.8788050231E-04 + progress = 0.288098 +RE_018 = 5.4008835220E-04 + progress = 0.081296 +RE_019 = 1.9555612769E-04 + progress = 0.637918 +RE_020 = 1.6880714831E-04 + progress = 0.136784 +RE_021 = 6.3394357566E-05 + progress = 0.624457 +RE_022 = 6.4722139468E-05 - progress =-0.020945 +RE_023 = 1.7477860282E-05 + progress = 0.729955 +RE_024 = 1.2640719046E-05 + progress = 0.276758 +RE_025 = 6.2240463847E-06 + progress = 0.507619 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 25 +Total number of matrix-vector products: 26 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0179 +--Everything below is processor times-- +Total time: 0.0177 + Initialization time: 0.0129 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0105 + make particle: 0.0001 + Internal fields: 0.0042 + one solution: 0.0042 + matvec products: 0.0038 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0002 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.74/CrossSec-Y new file mode 100644 index 00000000..d3fa261a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.969309781e-25 +Qext = 1.986330776e-29 +Cabs = 3.645075776e-25 +Qabs = 1.824076878e-29 +Cenh = 3.9693097809E-25 +Crad = 3.2423400504E-26 + +EELS and Cathodoluminescence + +Peels = 6.0300575645E-04 +Pcl = 4.9256667347E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.74/log new file mode 100644 index 00000000..d1bd93f0 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.74/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.74 -grid 6 -lambda 261.57003886837816 -m 1.35 1.39 ' +lambda: 261.5700389 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 1.35+1.39i +Dipoles/lambda: 10.4628 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.915793284 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:2532.213916+2378.342772i +x_0 = E_inc +RE_000 = 7.2589684238E-01 +RE_001 = 5.6170962154E-01 + progress = 0.226185 +RE_002 = 5.5805936471E-01 + progress = 0.006498 +RE_003 = 2.7184712616E-01 + progress = 0.512871 +RE_004 = 2.1488159044E-01 + progress = 0.209550 +RE_005 = 1.5019588023E-01 + progress = 0.301030 +RE_006 = 1.0359880173E-01 + progress = 0.310242 +RE_007 = 6.4786675881E-02 + progress = 0.374639 +RE_008 = 6.2487840940E-02 + progress = 0.035483 +RE_009 = 4.8814353107E-02 + progress = 0.218818 +RE_010 = 2.9115664551E-02 + progress = 0.403543 +RE_011 = 2.2759508751E-02 + progress = 0.218307 +RE_012 = 1.9872664668E-02 + progress = 0.126841 +RE_013 = 5.8467069338E-03 + progress = 0.705791 +RE_014 = 6.0346132446E-03 - progress =-0.032139 +RE_015 = 5.9337358260E-03 -+ progress = 0.016716 +RE_016 = 1.0940137246E-03 + progress = 0.815628 +RE_017 = 8.1619444701E-04 + progress = 0.253945 +RE_018 = 5.7677178406E-04 + progress = 0.293340 +RE_019 = 2.6679707907E-04 + progress = 0.537430 +RE_020 = 2.1531928476E-04 + progress = 0.192947 +RE_021 = 8.4880297847E-05 + progress = 0.605793 +RE_022 = 1.0189802822E-04 - progress =-0.200491 +RE_023 = 3.2846908075E-05 + progress = 0.677649 +RE_024 = 2.3479306567E-05 + progress = 0.285190 +RE_025 = 1.3097231838E-05 + progress = 0.442180 +RE_026 = 1.2938542224E-05 + progress = 0.012116 +RE_027 = 7.1149472449E-06 + progress = 0.450097 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0235 +--Everything below is processor times-- +Total time: 0.0227 + Initialization time: 0.0129 + init interaction: 0.0000 + init Dmatrix: 0.0017 + FFT setup: 0.0106 + make particle: 0.0001 + Internal fields: 0.0090 + one solution: 0.0090 + matvec products: 0.0071 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.86/CrossSec-Y new file mode 100644 index 00000000..1aead2e1 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.86/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.847629259e-25 +Qext = 1.92543914e-29 +Cabs = 3.544007309e-25 +Qabs = 1.773499973e-29 +Cenh = 3.8476292593E-25 +Crad = 3.0362195050E-26 + +EELS and Cathodoluminescence + +Peels = 5.7008781011E-04 +Pcl = 4.4986447808E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.86/log new file mode 100644 index 00000000..12b62285 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.86/log @@ -0,0 +1,91 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.86 -grid 6 -lambda 255.11151939014658 -m 1.33 1.39 ' +lambda: 255.1115194 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 1.33+1.39i +Dipoles/lambda: 10.2045 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 1.96429438 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:2524.248419+2427.516939i +x_0 = E_inc +RE_000 = 7.3672987984E-01 +RE_001 = 5.4586143927E-01 + progress = 0.259075 +RE_002 = 5.6702330665E-01 - progress =-0.038768 +RE_003 = 2.8529457276E-01 + progress = 0.496856 +RE_004 = 2.2576269370E-01 + progress = 0.208668 +RE_005 = 1.6389280432E-01 + progress = 0.274048 +RE_006 = 1.1503573165E-01 + progress = 0.298104 +RE_007 = 7.3334357718E-02 + progress = 0.362508 +RE_008 = 6.8302740033E-02 + progress = 0.068612 +RE_009 = 5.7437371125E-02 + progress = 0.159077 +RE_010 = 3.4211686063E-02 + progress = 0.404365 +RE_011 = 2.3837947134E-02 + progress = 0.303222 +RE_012 = 1.8653462993E-02 + progress = 0.217489 +RE_013 = 6.4563921906E-03 + progress = 0.653877 +RE_014 = 6.0970050611E-03 + progress = 0.055664 +RE_015 = 5.3704722731E-03 + progress = 0.119162 +RE_016 = 1.2923969145E-03 + progress = 0.759351 +RE_017 = 9.6232928641E-04 + progress = 0.255392 +RE_018 = 5.2175251328E-04 + progress = 0.457823 +RE_019 = 3.1843960051E-04 + progress = 0.389673 +RE_020 = 2.0850280595E-04 + progress = 0.345236 +RE_021 = 1.5069782347E-04 + progress = 0.277238 +RE_022 = 8.7544328878E-05 + progress = 0.419074 +RE_023 = 5.9375892190E-05 + progress = 0.321762 +RE_024 = 4.7982796808E-05 + progress = 0.191881 +RE_025 = 2.3480308679E-05 + progress = 0.510652 +RE_026 = 1.8225550006E-05 + progress = 0.223794 +RE_027 = 1.0712822143E-05 + progress = 0.412209 +RE_028 = 7.9656031037E-06 + progress = 0.256442 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 28 +Total number of matrix-vector products: 29 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0184 +--Everything below is processor times-- +Total time: 0.0183 + Initialization time: 0.0130 + init interaction: 0.0000 + init Dmatrix: 0.0019 + FFT setup: 0.0104 + make particle: 0.0001 + Internal fields: 0.0045 + one solution: 0.0045 + matvec products: 0.0040 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0002 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.98/CrossSec-Y new file mode 100644 index 00000000..96410119 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.98/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.729037213e-25 +Qext = 1.866093046e-29 +Cabs = 3.443937746e-25 +Qabs = 1.723422941e-29 +Cenh = 3.7290372127E-25 +Crad = 2.8509946716E-26 + +EELS and Cathodoluminescence + +Peels = 5.3920285112E-04 +Pcl = 4.1224165052E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.98/log new file mode 100644 index 00000000..cb2e18ec --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.98/log @@ -0,0 +1,91 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.98 -grid 6 -lambda 248.96425386267316 -m 1.31 1.39 ' +lambda: 248.9642539 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 1.31+1.39i +Dipoles/lambda: 9.95857 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 2.012795476 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:2516.23489+2478.136889i +x_0 = E_inc +RE_000 = 7.4788601132E-01 +RE_001 = 5.4109204059E-01 + progress = 0.276505 +RE_002 = 5.7016259511E-01 - progress =-0.053726 +RE_003 = 2.9891989942E-01 + progress = 0.475729 +RE_004 = 2.3804870913E-01 + progress = 0.203637 +RE_005 = 1.7952991433E-01 + progress = 0.245827 +RE_006 = 1.2826867820E-01 + progress = 0.285530 +RE_007 = 8.3703470299E-02 + progress = 0.347436 +RE_008 = 7.6040099860E-02 + progress = 0.091554 +RE_009 = 6.9049384173E-02 + progress = 0.091935 +RE_010 = 4.2434083939E-02 + progress = 0.385453 +RE_011 = 2.5405193021E-02 + progress = 0.401302 +RE_012 = 1.7608345479E-02 + progress = 0.306900 +RE_013 = 7.2547618159E-03 + progress = 0.587993 +RE_014 = 6.3595760576E-03 + progress = 0.123393 +RE_015 = 5.0323202899E-03 + progress = 0.208702 +RE_016 = 1.5655991932E-03 + progress = 0.688891 +RE_017 = 1.1643775115E-03 + progress = 0.256274 +RE_018 = 5.1500898690E-04 + progress = 0.557696 +RE_019 = 3.9613251376E-04 + progress = 0.230824 +RE_020 = 1.9600937426E-04 + progress = 0.505192 +RE_021 = 1.6500424160E-04 + progress = 0.158182 +RE_022 = 8.2530113355E-05 + progress = 0.499830 +RE_023 = 7.3037076711E-05 + progress = 0.115025 +RE_024 = 5.3396255628E-05 + progress = 0.268916 +RE_025 = 3.5128417091E-05 + progress = 0.342118 +RE_026 = 2.1262627797E-05 + progress = 0.394717 +RE_027 = 1.2811961358E-05 + progress = 0.397442 +RE_028 = 7.0733856934E-06 + progress = 0.447908 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 28 +Total number of matrix-vector products: 29 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0185 +--Everything below is processor times-- +Total time: 0.0181 + Initialization time: 0.0129 + init interaction: 0.0000 + init Dmatrix: 0.0018 + FFT setup: 0.0104 + make particle: 0.0001 + Internal fields: 0.0046 + one solution: 0.0046 + matvec products: 0.0040 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/5.11/CrossSec-Y new file mode 100644 index 00000000..116452f4 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/5.11/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.570289645e-25 +Qext = 1.786652237e-29 +Cabs = 3.305533393e-25 +Qabs = 1.654162328e-29 +Cenh = 3.5702896446E-25 +Crad = 2.6475625184E-26 + +EELS and Cathodoluminescence + +Peels = 5.0311510410E-04 +Pcl = 3.7308701103E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/5.11/log new file mode 100644 index 00000000..7e421d77 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/6/5.11/log @@ -0,0 +1,91 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/5.11 -grid 6 -lambda 242.63052529082435 -m 1.3 1.38 ' +lambda: 242.6305253 +shape: sphere; diameter:150 +box dimensions: 6x6x6 +refractive index: 1.3+1.38i +Dipoles/lambda: 9.70522 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 136 +Volume-equivalent size parameter: 2.065338329 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 12x12x12 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.1 MB + +here we go, calc Y + +CoupleConstant:2486.154347+2499.783938i +x_0 = E_inc +RE_000 = 7.5190949580E-01 +RE_001 = 5.3537307055E-01 + progress = 0.287982 +RE_002 = 5.5664713656E-01 - progress =-0.039737 +RE_003 = 3.0599580037E-01 + progress = 0.450288 +RE_004 = 2.4764290946E-01 + progress = 0.190698 +RE_005 = 1.9436135325E-01 + progress = 0.215155 +RE_006 = 1.4097735800E-01 + progress = 0.274664 +RE_007 = 9.2942372143E-02 + progress = 0.340728 +RE_008 = 8.3597075807E-02 + progress = 0.100549 +RE_009 = 8.0595608340E-02 + progress = 0.035904 +RE_010 = 5.5472988119E-02 + progress = 0.311712 +RE_011 = 2.6831598491E-02 + progress = 0.516312 +RE_012 = 1.6647964235E-02 + progress = 0.379539 +RE_013 = 8.3204451032E-03 + progress = 0.500212 +RE_014 = 7.2604558699E-03 + progress = 0.127396 +RE_015 = 5.1467658721E-03 + progress = 0.291124 +RE_016 = 1.8623895409E-03 + progress = 0.638144 +RE_017 = 1.3762337552E-03 + progress = 0.261039 +RE_018 = 5.0555512159E-04 + progress = 0.632653 +RE_019 = 4.3413914142E-04 + progress = 0.141262 +RE_020 = 1.9410912148E-04 + progress = 0.552887 +RE_021 = 1.8625916843E-04 + progress = 0.040441 +RE_022 = 8.8403022189E-05 + progress = 0.525376 +RE_023 = 7.3926536115E-05 + progress = 0.163756 +RE_024 = 7.5032760491E-05 - progress =-0.014964 +RE_025 = 6.1225024700E-05 + progress = 0.184023 +RE_026 = 5.8242604919E-05 + progress = 0.048712 +RE_027 = 1.7961642660E-05 + progress = 0.691606 +RE_028 = 4.4399214893E-06 + progress = 0.752811 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 28 +Total number of matrix-vector products: 29 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0184 +--Everything below is processor times-- +Total time: 0.0180 + Initialization time: 0.0128 + init interaction: 0.0000 + init Dmatrix: 0.0018 + FFT setup: 0.0103 + make particle: 0.0001 + Internal fields: 0.0045 + one solution: 0.0045 + matvec products: 0.0038 + incident beam: 0.0001 + init solver: 0.0002 + one iteration: 0.0001 + matvec products: 0.0001 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.0/CrossSec-Y new file mode 100644 index 00000000..e4911ddc --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 4.798165913e-25 +Qext = 2.721213828e-29 +Cabs = 1.746370632e-25 +Qabs = 9.904300933e-30 +Cenh = 4.7981659128E-25 +Crad = 3.0517952809E-25 + +EELS and Cathodoluminescence + +Peels = 1.1516985280E-03 +Pcl = 7.3251909100E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.0/log new file mode 100644 index 00000000..c5760591 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.0/log @@ -0,0 +1,307 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.0 -grid 7 -lambda 413.2806614120375 -m 0.05 2.28 ' +lambda: 413.2806614 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 0.05+2.28i +Dipoles/lambda: 19.2864 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.138980121 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:4542.930886+156.5150155i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.4360186847E-01 + progress = 0.256398 +RE_002 = 7.0898680920E-01 + progress = 0.046551 +RE_003 = 7.3406374028E-01 - progress =-0.035370 +RE_004 = 7.1924170023E-01 -+ progress = 0.020192 +RE_005 = 6.9942757149E-01 + progress = 0.027549 +RE_006 = 6.6507905446E-01 + progress = 0.049109 +RE_007 = 5.9502159464E-01 + progress = 0.105337 +RE_008 = 5.1132672043E-01 + progress = 0.140659 +RE_009 = 4.9946865716E-01 + progress = 0.023191 +RE_010 = 4.7631782930E-01 + progress = 0.046351 +RE_011 = 4.6996791190E-01 + progress = 0.013331 +RE_012 = 3.7380633818E-01 + progress = 0.204613 +RE_013 = 3.4255793853E-01 + progress = 0.083595 +RE_014 = 3.1738107633E-01 + progress = 0.073497 +RE_015 = 2.9994483724E-01 + progress = 0.054938 +RE_016 = 3.0330846952E-01 - progress =-0.011214 +RE_017 = 3.0684192663E-01 - progress =-0.011650 +RE_018 = 3.1209160808E-01 - progress =-0.017109 +RE_019 = 3.1421034754E-01 - progress =-0.006789 +RE_020 = 3.0944761545E-01 -+ progress = 0.015158 +RE_021 = 3.0859366873E-01 -+ progress = 0.002760 +RE_022 = 3.0783784414E-01 -+ progress = 0.002449 +RE_023 = 3.0828705781E-01 - progress =-0.001459 +RE_024 = 3.0712398578E-01 -+ progress = 0.003773 +RE_025 = 3.0560864347E-01 -+ progress = 0.004934 +RE_026 = 3.0038741617E-01 -+ progress = 0.017085 +RE_027 = 2.7588220285E-01 + progress = 0.081579 +RE_028 = 2.6579919413E-01 + progress = 0.036548 +RE_029 = 2.4570851095E-01 + progress = 0.075586 +RE_030 = 2.3090480574E-01 + progress = 0.060249 +RE_031 = 2.3051749421E-01 + progress = 0.001677 +RE_032 = 2.1799437305E-01 + progress = 0.054326 +RE_033 = 2.1656130641E-01 + progress = 0.006574 +RE_034 = 2.1638130277E-01 + progress = 0.000831 +RE_035 = 1.9686247923E-01 + progress = 0.090206 +RE_036 = 1.8961628756E-01 + progress = 0.036808 +RE_037 = 1.8674437365E-01 + progress = 0.015146 +RE_038 = 1.7611426648E-01 + progress = 0.056923 +RE_039 = 1.6576278551E-01 + progress = 0.058777 +RE_040 = 1.6485973004E-01 + progress = 0.005448 +RE_041 = 1.5782001226E-01 + progress = 0.042701 +RE_042 = 1.5450739795E-01 + progress = 0.020990 +RE_043 = 1.5350295682E-01 + progress = 0.006501 +RE_044 = 1.5351885922E-01 - progress =-0.000104 +RE_045 = 1.5004225573E-01 + progress = 0.022646 +RE_046 = 1.4854161388E-01 + progress = 0.010001 +RE_047 = 1.4478853566E-01 + progress = 0.025266 +RE_048 = 1.4291585484E-01 + progress = 0.012934 +RE_049 = 1.4168807206E-01 + progress = 0.008591 +RE_050 = 1.3951696948E-01 + progress = 0.015323 +RE_051 = 1.2673151695E-01 + progress = 0.091641 +RE_052 = 1.2187895060E-01 + progress = 0.038290 +RE_053 = 1.1233649768E-01 + progress = 0.078295 +RE_054 = 1.1063526485E-01 + progress = 0.015144 +RE_055 = 1.0915135056E-01 + progress = 0.013413 +RE_056 = 1.0876281661E-01 + progress = 0.003560 +RE_057 = 1.0604921814E-01 + progress = 0.024950 +RE_058 = 1.0540431370E-01 + progress = 0.006081 +RE_059 = 1.0388797414E-01 + progress = 0.014386 +RE_060 = 1.0319181216E-01 + progress = 0.006701 +RE_061 = 1.0357849663E-01 - progress =-0.003747 +RE_062 = 1.0303813910E-01 + progress = 0.005217 +RE_063 = 1.0229321083E-01 + progress = 0.007230 +RE_064 = 1.0238456896E-01 - progress =-0.000893 +RE_065 = 1.0225105419E-01 + progress = 0.001304 +RE_066 = 1.0264978525E-01 - progress =-0.003900 +RE_067 = 1.0205938538E-01 + progress = 0.005752 +RE_068 = 1.0205258115E-01 + progress = 0.000067 +RE_069 = 1.0190784311E-01 + progress = 0.001418 +RE_070 = 1.0199453743E-01 - progress =-0.000851 +RE_071 = 1.0228828259E-01 - progress =-0.002880 +RE_072 = 1.0258828177E-01 - progress =-0.002933 +RE_073 = 1.0296863122E-01 - progress =-0.003708 +RE_074 = 1.0303081447E-01 - progress =-0.000604 +RE_075 = 1.0344236146E-01 - progress =-0.003994 +RE_076 = 1.0373438978E-01 - progress =-0.002823 +RE_077 = 1.0392942704E-01 - progress =-0.001880 +RE_078 = 1.0420255154E-01 - progress =-0.002628 +RE_079 = 1.0441675806E-01 - progress =-0.002056 +RE_080 = 1.0361257365E-01 -+ progress = 0.007702 +RE_081 = 1.0318552375E-01 -+ progress = 0.004122 +RE_082 = 1.0250254369E-01 -+ progress = 0.006619 +RE_083 = 1.0220403768E-01 -+ progress = 0.002912 +RE_084 = 1.0124143860E-01 + progress = 0.009418 +RE_085 = 1.0090850642E-01 + progress = 0.003288 +RE_086 = 9.9429015573E-02 + progress = 0.014662 +RE_087 = 9.4844472820E-02 + progress = 0.046109 +RE_088 = 9.2974814049E-02 + progress = 0.019713 +RE_089 = 8.9378937037E-02 + progress = 0.038676 +RE_090 = 8.8550416044E-02 + progress = 0.009270 +RE_091 = 8.4913342434E-02 + progress = 0.041073 +RE_092 = 8.4905608160E-02 + progress = 0.000091 +RE_093 = 7.4576997083E-02 + progress = 0.121648 +RE_094 = 6.1252451836E-02 + progress = 0.178668 +RE_095 = 5.4873488157E-02 + progress = 0.104142 +RE_096 = 5.3388597197E-02 + progress = 0.027060 +RE_097 = 4.9373083947E-02 + progress = 0.075213 +RE_098 = 4.7983088150E-02 + progress = 0.028153 +RE_099 = 4.4346792652E-02 + progress = 0.075783 +RE_100 = 4.1977918227E-02 + progress = 0.053417 +RE_101 = 3.7454472709E-02 + progress = 0.107758 +RE_102 = 3.3681212818E-02 + progress = 0.100743 +RE_103 = 2.4717556168E-02 + progress = 0.266132 +RE_104 = 2.2986637670E-02 + progress = 0.070028 +RE_105 = 2.1982859522E-02 + progress = 0.043668 +RE_106 = 2.1088024616E-02 + progress = 0.040706 +RE_107 = 2.0077683399E-02 + progress = 0.047911 +RE_108 = 2.0060163331E-02 + progress = 0.000873 +RE_109 = 1.9883521050E-02 + progress = 0.008806 +RE_110 = 1.8934243411E-02 + progress = 0.047742 +RE_111 = 1.8907619385E-02 + progress = 0.001406 +RE_112 = 1.8724971921E-02 + progress = 0.009660 +RE_113 = 1.8140333119E-02 + progress = 0.031222 +RE_114 = 1.7851786820E-02 + progress = 0.015906 +RE_115 = 1.7252199347E-02 + progress = 0.033587 +RE_116 = 1.6895862118E-02 + progress = 0.020655 +RE_117 = 1.6869986039E-02 + progress = 0.001532 +RE_118 = 1.6401655366E-02 + progress = 0.027761 +RE_119 = 1.5292319457E-02 + progress = 0.067636 +RE_120 = 1.4378014139E-02 + progress = 0.059789 +RE_121 = 1.4090061772E-02 + progress = 0.020027 +RE_122 = 1.3624990800E-02 + progress = 0.033007 +RE_123 = 1.3630545627E-02 - progress =-0.000408 +RE_124 = 1.2685157422E-02 + progress = 0.069358 +RE_125 = 1.2626205784E-02 + progress = 0.004647 +RE_126 = 1.2303424153E-02 + progress = 0.025564 +RE_127 = 1.2101183711E-02 + progress = 0.016438 +RE_128 = 1.1981284470E-02 + progress = 0.009908 +RE_129 = 1.1627795218E-02 + progress = 0.029503 +RE_130 = 1.1151335460E-02 + progress = 0.040976 +RE_131 = 1.0262083701E-02 + progress = 0.079744 +RE_132 = 9.9495458432E-03 + progress = 0.030456 +RE_133 = 9.4252965611E-03 + progress = 0.052691 +RE_134 = 9.0014864586E-03 + progress = 0.044965 +RE_135 = 8.9720613546E-03 + progress = 0.003269 +RE_136 = 8.9625038453E-03 + progress = 0.001065 +RE_137 = 8.6448884823E-03 + progress = 0.035438 +RE_138 = 8.5060474696E-03 + progress = 0.016060 +RE_139 = 8.3463970041E-03 + progress = 0.018769 +RE_140 = 8.2939924355E-03 + progress = 0.006279 +RE_141 = 8.3175647551E-03 - progress =-0.002842 +RE_142 = 8.3893673590E-03 - progress =-0.008633 +RE_143 = 8.4727132959E-03 - progress =-0.009935 +RE_144 = 8.4576521771E-03 -+ progress = 0.001778 +RE_145 = 8.4176878726E-03 -+ progress = 0.004725 +RE_146 = 8.4310660670E-03 - progress =-0.001589 +RE_147 = 8.4742220284E-03 - progress =-0.005119 +RE_148 = 8.4435345264E-03 -+ progress = 0.003621 +RE_149 = 8.4435024522E-03 -+ progress = 0.000004 +RE_150 = 8.4792832772E-03 - progress =-0.004238 +RE_151 = 8.4890754792E-03 - progress =-0.001155 +RE_152 = 8.4855212746E-03 -+ progress = 0.000419 +RE_153 = 8.2941070275E-03 -+ progress = 0.022558 +RE_154 = 8.0832552317E-03 + progress = 0.025422 +RE_155 = 8.0548944007E-03 + progress = 0.003509 +RE_156 = 7.9414330312E-03 + progress = 0.014086 +RE_157 = 7.8600743360E-03 + progress = 0.010245 +RE_158 = 7.5741264456E-03 + progress = 0.036380 +RE_159 = 7.4511366785E-03 + progress = 0.016238 +RE_160 = 6.9888711344E-03 + progress = 0.062040 +RE_161 = 6.7306644166E-03 + progress = 0.036945 +RE_162 = 6.4457936402E-03 + progress = 0.042324 +RE_163 = 6.4085609022E-03 + progress = 0.005776 +RE_164 = 6.3692819506E-03 + progress = 0.006129 +RE_165 = 6.2413039645E-03 + progress = 0.020093 +RE_166 = 5.7133699315E-03 + progress = 0.084587 +RE_167 = 5.4658290591E-03 + progress = 0.043327 +RE_168 = 5.3385587567E-03 + progress = 0.023285 +RE_169 = 5.1058254796E-03 + progress = 0.043595 +RE_170 = 4.5559809989E-03 + progress = 0.107690 +RE_171 = 4.2548152578E-03 + progress = 0.066103 +RE_172 = 4.0911583577E-03 + progress = 0.038464 +RE_173 = 4.0009631015E-03 + progress = 0.022046 +RE_174 = 3.9303772681E-03 + progress = 0.017642 +RE_175 = 3.5327969661E-03 + progress = 0.101156 +RE_176 = 3.5167920666E-03 + progress = 0.004530 +RE_177 = 3.5297718509E-03 - progress =-0.003691 +RE_178 = 3.0614316699E-03 + progress = 0.132683 +RE_179 = 3.0633656535E-03 - progress =-0.000632 +RE_180 = 2.4648326464E-03 + progress = 0.195384 +RE_181 = 1.3699441669E-03 + progress = 0.444204 +RE_182 = 1.3221115174E-03 + progress = 0.034916 +RE_183 = 9.9048685786E-04 + progress = 0.250830 +RE_184 = 7.9253742794E-04 + progress = 0.199851 +RE_185 = 8.0020483698E-04 - progress =-0.009675 +RE_186 = 7.0625434723E-04 + progress = 0.117408 +RE_187 = 6.5378240407E-04 + progress = 0.074296 +RE_188 = 6.3479326655E-04 + progress = 0.029045 +RE_189 = 6.1593204356E-04 + progress = 0.029712 +RE_190 = 6.0451247381E-04 + progress = 0.018540 +RE_191 = 5.2070611976E-04 + progress = 0.138635 +RE_192 = 4.6899102312E-04 + progress = 0.099317 +RE_193 = 4.1149547008E-04 + progress = 0.122594 +RE_194 = 3.9239191233E-04 + progress = 0.046425 +RE_195 = 3.8626310115E-04 + progress = 0.015619 +RE_196 = 3.6149527977E-04 + progress = 0.064122 +RE_197 = 3.4522624919E-04 + progress = 0.045005 +RE_198 = 3.4578503091E-04 - progress =-0.001619 +RE_199 = 3.4363272615E-04 + progress = 0.006224 +RE_200 = 3.3870410278E-04 + progress = 0.014343 +RE_201 = 3.3596548351E-04 + progress = 0.008086 +RE_202 = 3.3527272650E-04 + progress = 0.002062 +RE_203 = 3.3544836604E-04 - progress =-0.000524 +RE_204 = 3.3546174546E-04 - progress =-0.000040 +RE_205 = 3.3550513649E-04 - progress =-0.000129 +RE_206 = 3.3502706510E-04 + progress = 0.001425 +RE_207 = 3.3417229849E-04 + progress = 0.002551 +RE_208 = 3.3342759606E-04 + progress = 0.002228 +RE_209 = 3.3260320528E-04 + progress = 0.002472 +RE_210 = 3.3175977645E-04 + progress = 0.002536 +RE_211 = 3.1414066875E-04 + progress = 0.053108 +RE_212 = 3.1081248206E-04 + progress = 0.010595 +RE_213 = 3.0856329280E-04 + progress = 0.007236 +RE_214 = 3.0219233048E-04 + progress = 0.020647 +RE_215 = 2.9768800726E-04 + progress = 0.014905 +RE_216 = 2.7970553273E-04 + progress = 0.060407 +RE_217 = 2.5303802205E-04 + progress = 0.095341 +RE_218 = 1.7144932839E-04 + progress = 0.322436 +RE_219 = 1.2620479141E-04 + progress = 0.263895 +RE_220 = 1.1265727984E-04 + progress = 0.107345 +RE_221 = 1.1143451590E-04 + progress = 0.010854 +RE_222 = 7.7439513237E-05 + progress = 0.305067 +RE_223 = 6.9087686252E-05 + progress = 0.107850 +RE_224 = 5.9363378899E-05 + progress = 0.140753 +RE_225 = 5.6521517125E-05 + progress = 0.047872 +RE_226 = 5.5686807015E-05 + progress = 0.014768 +RE_227 = 5.2574200955E-05 + progress = 0.055895 +RE_228 = 4.9294642584E-05 + progress = 0.062380 +RE_229 = 3.5772616214E-05 + progress = 0.274310 +RE_230 = 2.7624396210E-05 + progress = 0.227778 +RE_231 = 2.1884601982E-05 + progress = 0.207780 +RE_232 = 2.1897512177E-05 - progress =-0.000590 +RE_233 = 2.1417765423E-05 + progress = 0.021909 +RE_234 = 2.1663928294E-05 - progress =-0.011493 +RE_235 = 2.2611660130E-05 - progress =-0.043747 +RE_236 = 2.3311968904E-05 - progress =-0.030971 +RE_237 = 2.3885844188E-05 - progress =-0.024617 +RE_238 = 2.2628737804E-05 -+ progress = 0.052630 +RE_239 = 1.7491980082E-05 + progress = 0.227002 +RE_240 = 1.4154238902E-05 + progress = 0.190816 +RE_241 = 1.3290779054E-05 + progress = 0.061004 +RE_242 = 1.1654103557E-05 + progress = 0.123144 +RE_243 = 1.1050336167E-05 + progress = 0.051807 +RE_244 = 8.6010902877E-06 + progress = 0.221644 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 244 +Total number of matrix-vector products: 244 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0826 +--Everything below is processor times-- +Total time: 0.0794 + Initialization time: 0.0136 + init interaction: 0.0000 + init Dmatrix: 0.0019 + FFT setup: 0.0111 + make particle: 0.0001 + Internal fields: 0.0651 + one solution: 0.0651 + matvec products: 0.0604 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.12/CrossSec-Y new file mode 100644 index 00000000..8b49bec3 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.421153206e-24 +Qext = 8.059875017e-29 +Cabs = 8.447684511e-25 +Qabs = 4.790988124e-29 +Cenh = 1.4211532063E-24 +Crad = 5.7638475526E-25 + +EELS and Cathodoluminescence + +Peels = 3.2799793584E-03 +Pcl = 1.3302788829E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.12/log new file mode 100644 index 00000000..d4703e5c --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.12/log @@ -0,0 +1,374 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.12 -grid 7 -lambda 397.38525135772835 -m 0.05 2.07 ' +lambda: 397.3852514 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 0.05+2.07i +Dipoles/lambda: 18.5446 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.184539325 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:5411.450435+277.7419595i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.9197107511E-01 + progress = 0.208029 +RE_002 = 7.4546235942E-01 + progress = 0.058725 +RE_003 = 7.6952126677E-01 - progress =-0.032274 +RE_004 = 7.6163108619E-01 -+ progress = 0.010253 +RE_005 = 7.5033846009E-01 -+ progress = 0.014827 +RE_006 = 7.3048841863E-01 + progress = 0.026455 +RE_007 = 6.3821912034E-01 + progress = 0.126312 +RE_008 = 5.7328858017E-01 + progress = 0.101737 +RE_009 = 5.3877156545E-01 + progress = 0.060209 +RE_010 = 4.8747106165E-01 + progress = 0.095218 +RE_011 = 4.7016576860E-01 + progress = 0.035500 +RE_012 = 4.3339003385E-01 + progress = 0.078219 +RE_013 = 4.2389098969E-01 + progress = 0.021918 +RE_014 = 4.0498968101E-01 + progress = 0.044590 +RE_015 = 4.0120541543E-01 + progress = 0.009344 +RE_016 = 3.9721530864E-01 + progress = 0.009945 +RE_017 = 3.9279318304E-01 + progress = 0.011133 +RE_018 = 3.9082031853E-01 + progress = 0.005023 +RE_019 = 3.9221353139E-01 - progress =-0.003565 +RE_020 = 3.8332066394E-01 + progress = 0.022674 +RE_021 = 3.8277953089E-01 + progress = 0.001412 +RE_022 = 3.8301631997E-01 - progress =-0.000619 +RE_023 = 3.8468461412E-01 - progress =-0.004356 +RE_024 = 3.8620900222E-01 - progress =-0.003963 +RE_025 = 3.8914806885E-01 - progress =-0.007610 +RE_026 = 3.8899165499E-01 -+ progress = 0.000402 +RE_027 = 3.8328205730E-01 -+ progress = 0.014678 +RE_028 = 3.8333858522E-01 - progress =-0.000147 +RE_029 = 3.7927457864E-01 + progress = 0.010602 +RE_030 = 3.7704069403E-01 + progress = 0.005890 +RE_031 = 3.7682878145E-01 + progress = 0.000562 +RE_032 = 3.6953444124E-01 + progress = 0.019357 +RE_033 = 3.6909584770E-01 + progress = 0.001187 +RE_034 = 3.6906172979E-01 + progress = 0.000092 +RE_035 = 3.6484684406E-01 + progress = 0.011421 +RE_036 = 3.6475654611E-01 + progress = 0.000247 +RE_037 = 3.6093456682E-01 + progress = 0.010478 +RE_038 = 3.5111924957E-01 + progress = 0.027194 +RE_039 = 3.4623904348E-01 + progress = 0.013899 +RE_040 = 3.3553864343E-01 + progress = 0.030905 +RE_041 = 3.2981807235E-01 + progress = 0.017049 +RE_042 = 3.2615625081E-01 + progress = 0.011103 +RE_043 = 3.2276536429E-01 + progress = 0.010397 +RE_044 = 3.2254856158E-01 + progress = 0.000672 +RE_045 = 3.2207489785E-01 + progress = 0.001469 +RE_046 = 3.1828427834E-01 + progress = 0.011769 +RE_047 = 2.9991213860E-01 + progress = 0.057722 +RE_048 = 2.8690116041E-01 + progress = 0.043383 +RE_049 = 2.7610468690E-01 + progress = 0.037631 +RE_050 = 2.7381389367E-01 + progress = 0.008297 +RE_051 = 2.5980358947E-01 + progress = 0.051167 +RE_052 = 2.4786407240E-01 + progress = 0.045956 +RE_053 = 2.2959369314E-01 + progress = 0.073711 +RE_054 = 2.2811049953E-01 + progress = 0.006460 +RE_055 = 2.2259538318E-01 + progress = 0.024177 +RE_056 = 2.2116316688E-01 + progress = 0.006434 +RE_057 = 2.1924708631E-01 + progress = 0.008664 +RE_058 = 2.1863464641E-01 + progress = 0.002793 +RE_059 = 2.1500105407E-01 + progress = 0.016619 +RE_060 = 2.0920506737E-01 + progress = 0.026958 +RE_061 = 2.0654857766E-01 + progress = 0.012698 +RE_062 = 2.0278724276E-01 + progress = 0.018210 +RE_063 = 2.0183878052E-01 + progress = 0.004677 +RE_064 = 1.9634330785E-01 + progress = 0.027227 +RE_065 = 1.8792810646E-01 + progress = 0.042860 +RE_066 = 1.8183544842E-01 + progress = 0.032420 +RE_067 = 1.7742551632E-01 + progress = 0.024252 +RE_068 = 1.7515056686E-01 + progress = 0.012822 +RE_069 = 1.7377081015E-01 + progress = 0.007878 +RE_070 = 1.7009907520E-01 + progress = 0.021130 +RE_071 = 1.6831930801E-01 + progress = 0.010463 +RE_072 = 1.6379809238E-01 + progress = 0.026861 +RE_073 = 1.6200487708E-01 + progress = 0.010948 +RE_074 = 1.6199801245E-01 + progress = 0.000042 +RE_075 = 1.6149924283E-01 + progress = 0.003079 +RE_076 = 1.6141593164E-01 + progress = 0.000516 +RE_077 = 1.6133019154E-01 + progress = 0.000531 +RE_078 = 1.6161451002E-01 - progress =-0.001762 +RE_079 = 1.6198248956E-01 - progress =-0.002277 +RE_080 = 1.6137347075E-01 -+ progress = 0.003760 +RE_081 = 1.6085971717E-01 + progress = 0.003184 +RE_082 = 1.6067842120E-01 + progress = 0.001127 +RE_083 = 1.6080145234E-01 - progress =-0.000766 +RE_084 = 1.6044765683E-01 + progress = 0.002200 +RE_085 = 1.6029087127E-01 + progress = 0.000977 +RE_086 = 1.5870936999E-01 + progress = 0.009866 +RE_087 = 1.5739107957E-01 + progress = 0.008306 +RE_088 = 1.5632956399E-01 + progress = 0.006744 +RE_089 = 1.5544293486E-01 + progress = 0.005672 +RE_090 = 1.5462458181E-01 + progress = 0.005265 +RE_091 = 1.5443657097E-01 + progress = 0.001216 +RE_092 = 1.5419373884E-01 + progress = 0.001572 +RE_093 = 1.5296328511E-01 + progress = 0.007980 +RE_094 = 1.4274380299E-01 + progress = 0.066810 +RE_095 = 1.4229213771E-01 + progress = 0.003164 +RE_096 = 1.3697378383E-01 + progress = 0.037376 +RE_097 = 1.3134107312E-01 + progress = 0.041123 +RE_098 = 1.2872744728E-01 + progress = 0.019900 +RE_099 = 1.2422095973E-01 + progress = 0.035008 +RE_100 = 1.2003921811E-01 + progress = 0.033664 +RE_101 = 1.1700918182E-01 + progress = 0.025242 +RE_102 = 1.1398125858E-01 + progress = 0.025878 +RE_103 = 1.0911143420E-01 + progress = 0.042725 +RE_104 = 1.0419793485E-01 + progress = 0.045032 +RE_105 = 9.7143509816E-02 + progress = 0.067702 +RE_106 = 8.9701786294E-02 + progress = 0.076605 +RE_107 = 8.5159216197E-02 + progress = 0.050641 +RE_108 = 7.9223142141E-02 + progress = 0.069706 +RE_109 = 7.7064534096E-02 + progress = 0.027247 +RE_110 = 7.5978291788E-02 + progress = 0.014095 +RE_111 = 7.5876695210E-02 + progress = 0.001337 +RE_112 = 7.3805928562E-02 + progress = 0.027291 +RE_113 = 7.2889339628E-02 + progress = 0.012419 +RE_114 = 7.1710967304E-02 + progress = 0.016167 +RE_115 = 7.0741310072E-02 + progress = 0.013522 +RE_116 = 7.0183447448E-02 + progress = 0.007886 +RE_117 = 6.8828138792E-02 + progress = 0.019311 +RE_118 = 6.8710317455E-02 + progress = 0.001712 +RE_119 = 6.8650817513E-02 + progress = 0.000866 +RE_120 = 6.8000194962E-02 + progress = 0.009477 +RE_121 = 6.7392304580E-02 + progress = 0.008940 +RE_122 = 6.7047478670E-02 + progress = 0.005117 +RE_123 = 6.7007906858E-02 + progress = 0.000590 +RE_124 = 6.6503894593E-02 + progress = 0.007522 +RE_125 = 6.6380985735E-02 + progress = 0.001848 +RE_126 = 6.6200829049E-02 + progress = 0.002714 +RE_127 = 6.6068806532E-02 + progress = 0.001994 +RE_128 = 6.6016267624E-02 + progress = 0.000795 +RE_129 = 6.5875582237E-02 + progress = 0.002131 +RE_130 = 6.5643805275E-02 + progress = 0.003518 +RE_131 = 6.5348687437E-02 + progress = 0.004496 +RE_132 = 6.5137958415E-02 + progress = 0.003225 +RE_133 = 6.5003173954E-02 + progress = 0.002069 +RE_134 = 6.4874425377E-02 + progress = 0.001981 +RE_135 = 6.4831156000E-02 + progress = 0.000667 +RE_136 = 6.4794281322E-02 + progress = 0.000569 +RE_137 = 6.4323244644E-02 + progress = 0.007270 +RE_138 = 6.3578144479E-02 + progress = 0.011584 +RE_139 = 6.2768200064E-02 + progress = 0.012739 +RE_140 = 6.1553356181E-02 + progress = 0.019354 +RE_141 = 6.0801798703E-02 + progress = 0.012210 +RE_142 = 6.0123966582E-02 + progress = 0.011148 +RE_143 = 5.9729406460E-02 + progress = 0.006562 +RE_144 = 5.9512094074E-02 + progress = 0.003638 +RE_145 = 5.9152877937E-02 + progress = 0.006036 +RE_146 = 5.9139129107E-02 + progress = 0.000232 +RE_147 = 5.9150916103E-02 - progress =-0.000199 +RE_148 = 5.9177046150E-02 - progress =-0.000442 +RE_149 = 5.9149332120E-02 -+ progress = 0.000468 +RE_150 = 5.9145578364E-02 -+ progress = 0.000063 +RE_151 = 5.8775821705E-02 + progress = 0.006252 +RE_152 = 5.8563489361E-02 + progress = 0.003613 +RE_153 = 5.7040893322E-02 + progress = 0.025999 +RE_154 = 5.3558090709E-02 + progress = 0.061058 +RE_155 = 5.0410567028E-02 + progress = 0.058768 +RE_156 = 5.0099397833E-02 + progress = 0.006173 +RE_157 = 4.8103665091E-02 + progress = 0.039835 +RE_158 = 4.6205210017E-02 + progress = 0.039466 +RE_159 = 4.5899904428E-02 + progress = 0.006608 +RE_160 = 4.5973367583E-02 - progress =-0.001601 +RE_161 = 4.5494479446E-02 + progress = 0.010417 +RE_162 = 4.5370165353E-02 + progress = 0.002733 +RE_163 = 4.3968423245E-02 + progress = 0.030896 +RE_164 = 4.3285944546E-02 + progress = 0.015522 +RE_165 = 4.2480563602E-02 + progress = 0.018606 +RE_166 = 4.2442150547E-02 + progress = 0.000904 +RE_167 = 4.2380276944E-02 + progress = 0.001458 +RE_168 = 4.2304732920E-02 + progress = 0.001783 +RE_169 = 4.2255282672E-02 + progress = 0.001169 +RE_170 = 4.2099850086E-02 + progress = 0.003678 +RE_171 = 4.1962015358E-02 + progress = 0.003274 +RE_172 = 4.1840449084E-02 + progress = 0.002897 +RE_173 = 4.1838807942E-02 + progress = 0.000039 +RE_174 = 4.1635795951E-02 + progress = 0.004852 +RE_175 = 4.1595484946E-02 + progress = 0.000968 +RE_176 = 4.1321630560E-02 + progress = 0.006584 +RE_177 = 4.1268902178E-02 + progress = 0.001276 +RE_178 = 4.0303348597E-02 + progress = 0.023397 +RE_179 = 3.8672662716E-02 + progress = 0.040460 +RE_180 = 3.7441993002E-02 + progress = 0.031823 +RE_181 = 3.6415935563E-02 + progress = 0.027404 +RE_182 = 3.5199042330E-02 + progress = 0.033417 +RE_183 = 3.4585995430E-02 + progress = 0.017417 +RE_184 = 3.3531138773E-02 + progress = 0.030500 +RE_185 = 2.8898277066E-02 + progress = 0.138166 +RE_186 = 2.7318741431E-02 + progress = 0.054658 +RE_187 = 2.5806937599E-02 + progress = 0.055339 +RE_188 = 2.2411132070E-02 + progress = 0.131585 +RE_189 = 2.1433917534E-02 + progress = 0.043604 +RE_190 = 2.1077787866E-02 + progress = 0.016615 +RE_191 = 2.1072522271E-02 + progress = 0.000250 +RE_192 = 2.1078606325E-02 - progress =-0.000289 +RE_193 = 1.9305153397E-02 + progress = 0.084135 +RE_194 = 1.8516730265E-02 + progress = 0.040840 +RE_195 = 1.8364979628E-02 + progress = 0.008195 +RE_196 = 1.7812789012E-02 + progress = 0.030068 +RE_197 = 1.7435455985E-02 + progress = 0.021183 +RE_198 = 1.6798034170E-02 + progress = 0.036559 +RE_199 = 1.6653435884E-02 + progress = 0.008608 +RE_200 = 1.6134759924E-02 + progress = 0.031145 +RE_201 = 1.5357366557E-02 + progress = 0.048181 +RE_202 = 1.5202860198E-02 + progress = 0.010061 +RE_203 = 1.4813278864E-02 + progress = 0.025626 +RE_204 = 1.4189426687E-02 + progress = 0.042114 +RE_205 = 1.3212736251E-02 + progress = 0.068832 +RE_206 = 1.2938712569E-02 + progress = 0.020739 +RE_207 = 1.2710448941E-02 + progress = 0.017642 +RE_208 = 1.2578740453E-02 + progress = 0.010362 +RE_209 = 1.2264501260E-02 + progress = 0.024982 +RE_210 = 1.1905411549E-02 + progress = 0.029279 +RE_211 = 1.1764121026E-02 + progress = 0.011868 +RE_212 = 1.1204347150E-02 + progress = 0.047583 +RE_213 = 1.1125848730E-02 + progress = 0.007006 +RE_214 = 1.0857307004E-02 + progress = 0.024137 +RE_215 = 1.0562556909E-02 + progress = 0.027148 +RE_216 = 1.0404689207E-02 + progress = 0.014946 +RE_217 = 1.0278241638E-02 + progress = 0.012153 +RE_218 = 1.0201865472E-02 + progress = 0.007431 +RE_219 = 1.0045781366E-02 + progress = 0.015300 +RE_220 = 9.9800578619E-03 + progress = 0.006542 +RE_221 = 9.9512389988E-03 + progress = 0.002888 +RE_222 = 8.9165015314E-03 + progress = 0.103981 +RE_223 = 8.5297544516E-03 + progress = 0.043374 +RE_224 = 8.3879689332E-03 + progress = 0.016622 +RE_225 = 6.8963460347E-03 + progress = 0.177829 +RE_226 = 6.0801565076E-03 + progress = 0.118351 +RE_227 = 5.9518638770E-03 + progress = 0.021100 +RE_228 = 5.7998303817E-03 + progress = 0.025544 +RE_229 = 5.7652425878E-03 + progress = 0.005964 +RE_230 = 5.7505511877E-03 + progress = 0.002548 +RE_231 = 5.7627866048E-03 - progress =-0.002128 +RE_232 = 5.6977081862E-03 + progress = 0.011293 +RE_233 = 5.6846459611E-03 + progress = 0.002293 +RE_234 = 5.6787667173E-03 + progress = 0.001034 +RE_235 = 5.6347822482E-03 + progress = 0.007745 +RE_236 = 5.5511540622E-03 + progress = 0.014841 +RE_237 = 5.4493335262E-03 + progress = 0.018342 +RE_238 = 5.4224757959E-03 + progress = 0.004929 +RE_239 = 5.3764800899E-03 + progress = 0.008482 +RE_240 = 5.2637195088E-03 + progress = 0.020973 +RE_241 = 5.2122421070E-03 + progress = 0.009780 +RE_242 = 5.1143467765E-03 + progress = 0.018782 +RE_243 = 4.8776863101E-03 + progress = 0.046274 +RE_244 = 4.5368954558E-03 + progress = 0.069867 +RE_245 = 4.1459781616E-03 + progress = 0.086164 +RE_246 = 3.8278680132E-03 + progress = 0.076727 +RE_247 = 3.5855019968E-03 + progress = 0.063316 +RE_248 = 3.5128443247E-03 + progress = 0.020264 +RE_249 = 2.3909072924E-03 + progress = 0.319381 +RE_250 = 1.9569800975E-03 + progress = 0.181491 +RE_251 = 1.8579705839E-03 + progress = 0.050593 +RE_252 = 1.7775017701E-03 + progress = 0.043310 +RE_253 = 1.7060178085E-03 + progress = 0.040216 +RE_254 = 1.6931809275E-03 + progress = 0.007524 +RE_255 = 1.6873299184E-03 + progress = 0.003456 +RE_256 = 1.6790845539E-03 + progress = 0.004887 +RE_257 = 1.6718037559E-03 + progress = 0.004336 +RE_258 = 1.6746999951E-03 - progress =-0.001732 +RE_259 = 1.6631257132E-03 + progress = 0.006911 +RE_260 = 1.6217722718E-03 + progress = 0.024865 +RE_261 = 1.5503778772E-03 + progress = 0.044022 +RE_262 = 1.4198673567E-03 + progress = 0.084180 +RE_263 = 1.3643877235E-03 + progress = 0.039074 +RE_264 = 1.0643733679E-03 + progress = 0.219889 +RE_265 = 1.0357325647E-03 + progress = 0.026909 +RE_266 = 9.8029445452E-04 + progress = 0.053526 +RE_267 = 9.6352944319E-04 + progress = 0.017102 +RE_268 = 5.5555781442E-04 + progress = 0.423414 +RE_269 = 5.1520014287E-04 + progress = 0.072644 +RE_270 = 4.0186965681E-04 + progress = 0.219974 +RE_271 = 3.7614667072E-04 + progress = 0.064008 +RE_272 = 3.4830383665E-04 + progress = 0.074021 +RE_273 = 3.5291530559E-04 - progress =-0.013240 +RE_274 = 3.5450579571E-04 - progress =-0.004507 +RE_275 = 3.5204319335E-04 -+ progress = 0.006947 +RE_276 = 3.5476572515E-04 - progress =-0.007734 +RE_277 = 3.5003568262E-04 -+ progress = 0.013333 +RE_278 = 3.5088477226E-04 - progress =-0.002426 +RE_279 = 3.4474297700E-04 + progress = 0.017504 +RE_280 = 3.4572724157E-04 - progress =-0.002855 +RE_281 = 3.3432775574E-04 + progress = 0.032972 +RE_282 = 2.3282735692E-04 + progress = 0.303595 +RE_283 = 2.1039422995E-04 + progress = 0.096351 +RE_284 = 2.0290765792E-04 + progress = 0.035584 +RE_285 = 1.7267547681E-04 + progress = 0.148995 +RE_286 = 1.6554542055E-04 + progress = 0.041292 +RE_287 = 1.6535814248E-04 + progress = 0.001131 +RE_288 = 1.6368684558E-04 + progress = 0.010107 +RE_289 = 1.5601878800E-04 + progress = 0.046846 +RE_290 = 1.5246697178E-04 + progress = 0.022765 +RE_291 = 1.4693592698E-04 + progress = 0.036277 +RE_292 = 1.2135193933E-04 + progress = 0.174117 +RE_293 = 1.2386008571E-04 - progress =-0.020668 +RE_294 = 1.2551406047E-04 - progress =-0.013354 +RE_295 = 1.0997196926E-04 + progress = 0.123827 +RE_296 = 1.0815747804E-04 + progress = 0.016500 +RE_297 = 1.0849229830E-04 - progress =-0.003096 +RE_298 = 1.0879202827E-04 - progress =-0.002763 +RE_299 = 1.0637616025E-04 + progress = 0.022206 +RE_300 = 1.0401751772E-04 + progress = 0.022173 +RE_301 = 1.0047383816E-04 + progress = 0.034068 +RE_302 = 9.8336253810E-05 + progress = 0.021275 +RE_303 = 9.7610003000E-05 + progress = 0.007385 +RE_304 = 9.6000039232E-05 + progress = 0.016494 +RE_305 = 9.4240575074E-05 + progress = 0.018328 +RE_306 = 9.4052108137E-05 + progress = 0.002000 +RE_307 = 7.8838149010E-05 + progress = 0.161761 +RE_308 = 7.3920952499E-05 + progress = 0.062371 +RE_309 = 6.2815220813E-05 + progress = 0.150238 +RE_310 = 4.7684185047E-05 + progress = 0.240882 +RE_311 = 8.9034777037E-06 + progress = 0.813282 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 311 +Total number of matrix-vector products: 311 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1047 +--Everything below is processor times-- +Total time: 0.0985 + Initialization time: 0.0139 + init interaction: 0.0000 + init Dmatrix: 0.0020 + FFT setup: 0.0112 + make particle: 0.0001 + Internal fields: 0.0839 + one solution: 0.0839 + matvec products: 0.0780 + incident beam: 0.0001 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0002 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.25/CrossSec-Y new file mode 100644 index 00000000..d9f2e2f9 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.538103206e-24 +Qext = 8.723140864e-29 +Cabs = 1.093784624e-24 +Qabs = 6.203249112e-29 +Cenh = 1.5381032065E-24 +Crad = 4.4431858240E-25 + +EELS and Cathodoluminescence + +Peels = 3.4079006233E-03 +Pcl = 9.8445511818E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.25/log new file mode 100644 index 00000000..2c97afd0 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.25/log @@ -0,0 +1,349 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.25 -grid 7 -lambda 381.4898413034192 -m 0.05 1.86 ' +lambda: 381.4898413 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 0.05+1.86i +Dipoles/lambda: 17.8029 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.233895131 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:7107.907188+607.4728278i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.4819804604E-01 + progress = 0.151802 +RE_002 = 7.8724122172E-01 + progress = 0.071866 +RE_003 = 8.1289830100E-01 - progress =-0.032591 +RE_004 = 8.1696697820E-01 - progress =-0.005005 +RE_005 = 8.1840294199E-01 - progress =-0.001758 +RE_006 = 8.0302547495E-01 -+ progress = 0.018790 +RE_007 = 7.1137306396E-01 + progress = 0.114134 +RE_008 = 6.7339424235E-01 + progress = 0.053388 +RE_009 = 6.0848289660E-01 + progress = 0.096394 +RE_010 = 5.4463453759E-01 + progress = 0.104930 +RE_011 = 5.3070959803E-01 + progress = 0.025567 +RE_012 = 4.9689946843E-01 + progress = 0.063707 +RE_013 = 4.8949373479E-01 + progress = 0.014904 +RE_014 = 4.7976504440E-01 + progress = 0.019875 +RE_015 = 4.8249434935E-01 - progress =-0.005689 +RE_016 = 4.6887261563E-01 + progress = 0.028232 +RE_017 = 4.5756895372E-01 + progress = 0.024108 +RE_018 = 4.4748456812E-01 + progress = 0.022039 +RE_019 = 4.4849129733E-01 - progress =-0.002250 +RE_020 = 4.3660331171E-01 + progress = 0.026507 +RE_021 = 4.3616482406E-01 + progress = 0.001004 +RE_022 = 4.3522262636E-01 + progress = 0.002160 +RE_023 = 4.3650831739E-01 - progress =-0.002954 +RE_024 = 4.3285329432E-01 + progress = 0.008373 +RE_025 = 4.3090054013E-01 + progress = 0.004511 +RE_026 = 4.3094940596E-01 - progress =-0.000113 +RE_027 = 4.3159207995E-01 - progress =-0.001491 +RE_028 = 4.3130049553E-01 -+ progress = 0.000676 +RE_029 = 4.3083195093E-01 + progress = 0.001086 +RE_030 = 4.3088329837E-01 - progress =-0.000119 +RE_031 = 4.3002851707E-01 + progress = 0.001984 +RE_032 = 4.2968477324E-01 + progress = 0.000799 +RE_033 = 4.2989885777E-01 - progress =-0.000498 +RE_034 = 4.3006441232E-01 - progress =-0.000385 +RE_035 = 4.2579315876E-01 + progress = 0.009932 +RE_036 = 4.2579220926E-01 + progress = 0.000002 +RE_037 = 4.2323116222E-01 + progress = 0.006015 +RE_038 = 4.2183322232E-01 + progress = 0.003303 +RE_039 = 4.2193701343E-01 - progress =-0.000246 +RE_040 = 4.1707916877E-01 + progress = 0.011513 +RE_041 = 4.1251372933E-01 + progress = 0.010946 +RE_042 = 4.0998895700E-01 + progress = 0.006120 +RE_043 = 4.0858307786E-01 + progress = 0.003429 +RE_044 = 4.0766690703E-01 + progress = 0.002242 +RE_045 = 4.0587122075E-01 + progress = 0.004405 +RE_046 = 4.0391040517E-01 + progress = 0.004831 +RE_047 = 3.9628732361E-01 + progress = 0.018873 +RE_048 = 3.9548334771E-01 + progress = 0.002029 +RE_049 = 3.8890792080E-01 + progress = 0.016626 +RE_050 = 3.8401506739E-01 + progress = 0.012581 +RE_051 = 3.6850156600E-01 + progress = 0.040398 +RE_052 = 3.6399086916E-01 + progress = 0.012241 +RE_053 = 3.4476671217E-01 + progress = 0.052815 +RE_054 = 3.3990901085E-01 + progress = 0.014090 +RE_055 = 3.2948562509E-01 + progress = 0.030665 +RE_056 = 3.2701292320E-01 + progress = 0.007505 +RE_057 = 3.2385671915E-01 + progress = 0.009652 +RE_058 = 3.2370779430E-01 + progress = 0.000460 +RE_059 = 3.2308201553E-01 + progress = 0.001933 +RE_060 = 3.1672106527E-01 + progress = 0.019688 +RE_061 = 3.1081951061E-01 + progress = 0.018633 +RE_062 = 3.0557279986E-01 + progress = 0.016880 +RE_063 = 3.0473357999E-01 + progress = 0.002746 +RE_064 = 3.0111156905E-01 + progress = 0.011886 +RE_065 = 2.9830515914E-01 + progress = 0.009320 +RE_066 = 2.9124741809E-01 + progress = 0.023659 +RE_067 = 2.8620698131E-01 + progress = 0.017306 +RE_068 = 2.8264197119E-01 + progress = 0.012456 +RE_069 = 2.8034454242E-01 + progress = 0.008128 +RE_070 = 2.7871273277E-01 + progress = 0.005821 +RE_071 = 2.7808318962E-01 + progress = 0.002259 +RE_072 = 2.7709429301E-01 + progress = 0.003556 +RE_073 = 2.7704799030E-01 + progress = 0.000167 +RE_074 = 2.7497232945E-01 + progress = 0.007492 +RE_075 = 2.7414533960E-01 + progress = 0.003008 +RE_076 = 2.7393892623E-01 + progress = 0.000753 +RE_077 = 2.7234212937E-01 + progress = 0.005829 +RE_078 = 2.7146383313E-01 + progress = 0.003225 +RE_079 = 2.6939161276E-01 + progress = 0.007634 +RE_080 = 2.6793182391E-01 + progress = 0.005419 +RE_081 = 2.6596509187E-01 + progress = 0.007340 +RE_082 = 2.6411522940E-01 + progress = 0.006955 +RE_083 = 2.5691529886E-01 + progress = 0.027261 +RE_084 = 2.4822796428E-01 + progress = 0.033814 +RE_085 = 2.4206004625E-01 + progress = 0.024848 +RE_086 = 2.1990237436E-01 + progress = 0.091538 +RE_087 = 2.0260789070E-01 + progress = 0.078646 +RE_088 = 1.9928765294E-01 + progress = 0.016388 +RE_089 = 1.8484342699E-01 + progress = 0.072479 +RE_090 = 1.8234039164E-01 + progress = 0.013541 +RE_091 = 1.7413088290E-01 + progress = 0.045023 +RE_092 = 1.6663041562E-01 + progress = 0.043074 +RE_093 = 1.4938674807E-01 + progress = 0.103485 +RE_094 = 1.4980865956E-01 - progress =-0.002824 +RE_095 = 1.4949537039E-01 -+ progress = 0.002091 +RE_096 = 1.4878367357E-01 + progress = 0.004761 +RE_097 = 1.4597993835E-01 + progress = 0.018844 +RE_098 = 1.3859186130E-01 + progress = 0.050610 +RE_099 = 1.3878192669E-01 - progress =-0.001371 +RE_100 = 1.3625545876E-01 + progress = 0.018205 +RE_101 = 1.3246371401E-01 + progress = 0.027828 +RE_102 = 1.1989482277E-01 + progress = 0.094886 +RE_103 = 1.1371317511E-01 + progress = 0.051559 +RE_104 = 1.0814962837E-01 + progress = 0.048926 +RE_105 = 1.0431618624E-01 + progress = 0.035446 +RE_106 = 1.0314006180E-01 + progress = 0.011275 +RE_107 = 9.3356644695E-02 + progress = 0.094856 +RE_108 = 9.2424517920E-02 + progress = 0.009985 +RE_109 = 9.3262966641E-02 - progress =-0.009072 +RE_110 = 8.6612570549E-02 + progress = 0.071308 +RE_111 = 8.2126383691E-02 + progress = 0.051796 +RE_112 = 8.2149181416E-02 - progress =-0.000278 +RE_113 = 7.9225761093E-02 + progress = 0.035587 +RE_114 = 7.8508741545E-02 + progress = 0.009050 +RE_115 = 7.8253911916E-02 + progress = 0.003246 +RE_116 = 7.8972130413E-02 - progress =-0.009178 +RE_117 = 7.9403309025E-02 - progress =-0.005460 +RE_118 = 8.0405952823E-02 - progress =-0.012627 +RE_119 = 7.9648272422E-02 -+ progress = 0.009423 +RE_120 = 7.9206664667E-02 -+ progress = 0.005544 +RE_121 = 7.8777717995E-02 -+ progress = 0.005416 +RE_122 = 7.9627528065E-02 - progress =-0.010787 +RE_123 = 7.8771638925E-02 -+ progress = 0.010749 +RE_124 = 7.7748485867E-02 + progress = 0.012989 +RE_125 = 7.4004892585E-02 + progress = 0.048150 +RE_126 = 7.2821902481E-02 + progress = 0.015985 +RE_127 = 7.2088802830E-02 + progress = 0.010067 +RE_128 = 7.1502604932E-02 + progress = 0.008132 +RE_129 = 7.0487934901E-02 + progress = 0.014191 +RE_130 = 7.0334255365E-02 + progress = 0.002180 +RE_131 = 6.7994021634E-02 + progress = 0.033273 +RE_132 = 5.9713231790E-02 + progress = 0.121787 +RE_133 = 5.8149030789E-02 + progress = 0.026195 +RE_134 = 5.6702204903E-02 + progress = 0.024881 +RE_135 = 5.5452803102E-02 + progress = 0.022034 +RE_136 = 5.1563006104E-02 + progress = 0.070146 +RE_137 = 4.8163527401E-02 + progress = 0.065929 +RE_138 = 4.6350555221E-02 + progress = 0.037642 +RE_139 = 4.5202239480E-02 + progress = 0.024775 +RE_140 = 4.4657339675E-02 + progress = 0.012055 +RE_141 = 4.4387050573E-02 + progress = 0.006053 +RE_142 = 4.4583053192E-02 - progress =-0.004416 +RE_143 = 4.4567769220E-02 -+ progress = 0.000343 +RE_144 = 4.4770148265E-02 - progress =-0.004541 +RE_145 = 4.4949093395E-02 - progress =-0.003997 +RE_146 = 4.5223556300E-02 - progress =-0.006106 +RE_147 = 4.5603357716E-02 - progress =-0.008398 +RE_148 = 4.5881532612E-02 - progress =-0.006100 +RE_149 = 4.5296249588E-02 -+ progress = 0.012756 +RE_150 = 4.4374251409E-02 + progress = 0.020355 +RE_151 = 4.4388035285E-02 - progress =-0.000311 +RE_152 = 4.0290624766E-02 + progress = 0.092309 +RE_153 = 3.6587950072E-02 + progress = 0.091899 +RE_154 = 3.4696353860E-02 + progress = 0.051700 +RE_155 = 3.3310841752E-02 + progress = 0.039932 +RE_156 = 3.1605698088E-02 + progress = 0.051189 +RE_157 = 3.0806767725E-02 + progress = 0.025278 +RE_158 = 3.0129885893E-02 + progress = 0.021972 +RE_159 = 2.9814100417E-02 + progress = 0.010481 +RE_160 = 2.9434968828E-02 + progress = 0.012717 +RE_161 = 2.8939106093E-02 + progress = 0.016846 +RE_162 = 2.8566250659E-02 + progress = 0.012884 +RE_163 = 2.8192169485E-02 + progress = 0.013095 +RE_164 = 2.7733849930E-02 + progress = 0.016257 +RE_165 = 2.7468039844E-02 + progress = 0.009584 +RE_166 = 2.7335580044E-02 + progress = 0.004822 +RE_167 = 2.7192550099E-02 + progress = 0.005232 +RE_168 = 2.7144240005E-02 + progress = 0.001777 +RE_169 = 2.7107941983E-02 + progress = 0.001337 +RE_170 = 2.6980742273E-02 + progress = 0.004692 +RE_171 = 2.7002183348E-02 - progress =-0.000795 +RE_172 = 2.6901037981E-02 + progress = 0.003746 +RE_173 = 2.6976320153E-02 - progress =-0.002798 +RE_174 = 2.5040778248E-02 + progress = 0.071750 +RE_175 = 2.4604862928E-02 + progress = 0.017408 +RE_176 = 2.3495645942E-02 + progress = 0.045081 +RE_177 = 2.3241525594E-02 + progress = 0.010816 +RE_178 = 2.1586402912E-02 + progress = 0.071214 +RE_179 = 2.0382129244E-02 + progress = 0.055789 +RE_180 = 1.9417084119E-02 + progress = 0.047348 +RE_181 = 1.7407125327E-02 + progress = 0.103515 +RE_182 = 1.5958242049E-02 + progress = 0.083235 +RE_183 = 1.5289766536E-02 + progress = 0.041889 +RE_184 = 1.4206904299E-02 + progress = 0.070823 +RE_185 = 1.3570327399E-02 + progress = 0.044808 +RE_186 = 1.2851079174E-02 + progress = 0.053002 +RE_187 = 1.2395307957E-02 + progress = 0.035466 +RE_188 = 1.1858111741E-02 + progress = 0.043339 +RE_189 = 1.1559906104E-02 + progress = 0.025148 +RE_190 = 1.1333287011E-02 + progress = 0.019604 +RE_191 = 1.1318276950E-02 + progress = 0.001324 +RE_192 = 1.1277749488E-02 + progress = 0.003581 +RE_193 = 1.1191742725E-02 + progress = 0.007626 +RE_194 = 1.1151476273E-02 + progress = 0.003598 +RE_195 = 1.1153214826E-02 - progress =-0.000156 +RE_196 = 1.1138909748E-02 + progress = 0.001283 +RE_197 = 1.1134770025E-02 + progress = 0.000372 +RE_198 = 1.1142937582E-02 - progress =-0.000734 +RE_199 = 1.1144784786E-02 - progress =-0.000166 +RE_200 = 1.1137569501E-02 -+ progress = 0.000647 +RE_201 = 1.1140389807E-02 - progress =-0.000253 +RE_202 = 1.1135421863E-02 -+ progress = 0.000446 +RE_203 = 1.1151031182E-02 - progress =-0.001402 +RE_204 = 1.1169185869E-02 - progress =-0.001628 +RE_205 = 1.1176707514E-02 - progress =-0.000673 +RE_206 = 1.1153931172E-02 -+ progress = 0.002038 +RE_207 = 1.1088625581E-02 + progress = 0.005855 +RE_208 = 1.1086370531E-02 + progress = 0.000203 +RE_209 = 1.1082076574E-02 + progress = 0.000387 +RE_210 = 1.1074419686E-02 + progress = 0.000691 +RE_211 = 1.0816580408E-02 + progress = 0.023282 +RE_212 = 1.0702689519E-02 + progress = 0.010529 +RE_213 = 1.0530484407E-02 + progress = 0.016090 +RE_214 = 1.0147051038E-02 + progress = 0.036412 +RE_215 = 9.4115544259E-03 + progress = 0.072484 +RE_216 = 8.8050332164E-03 + progress = 0.064444 +RE_217 = 8.2142049819E-03 + progress = 0.067101 +RE_218 = 7.4502483061E-03 + progress = 0.093004 +RE_219 = 7.0558068502E-03 + progress = 0.052943 +RE_220 = 6.7532379158E-03 + progress = 0.042882 +RE_221 = 6.6568138361E-03 + progress = 0.014278 +RE_222 = 6.4666797920E-03 + progress = 0.028562 +RE_223 = 6.2805711209E-03 + progress = 0.028780 +RE_224 = 6.1052940960E-03 + progress = 0.027908 +RE_225 = 6.0580421206E-03 + progress = 0.007740 +RE_226 = 5.9388637850E-03 + progress = 0.019673 +RE_227 = 5.7811268309E-03 + progress = 0.026560 +RE_228 = 4.8217852631E-03 + progress = 0.165944 +RE_229 = 4.6076459567E-03 + progress = 0.044411 +RE_230 = 3.9603737979E-03 + progress = 0.140478 +RE_231 = 3.8893597363E-03 + progress = 0.017931 +RE_232 = 3.7021320360E-03 + progress = 0.048138 +RE_233 = 3.7042004158E-03 - progress =-0.000559 +RE_234 = 3.5671593169E-03 + progress = 0.036996 +RE_235 = 3.2841681507E-03 + progress = 0.079332 +RE_236 = 2.4386772723E-03 + progress = 0.257444 +RE_237 = 1.8438050705E-03 + progress = 0.243932 +RE_238 = 1.6123615698E-03 + progress = 0.125525 +RE_239 = 1.1226520746E-03 + progress = 0.303722 +RE_240 = 9.6076849404E-04 + progress = 0.144197 +RE_241 = 8.2060558945E-04 + progress = 0.145886 +RE_242 = 6.2156304867E-04 + progress = 0.242556 +RE_243 = 5.3566052588E-04 + progress = 0.138204 +RE_244 = 4.6553565873E-04 + progress = 0.130913 +RE_245 = 4.4340089597E-04 + progress = 0.047547 +RE_246 = 4.4452356266E-04 - progress =-0.002532 +RE_247 = 4.3991535918E-04 + progress = 0.010367 +RE_248 = 4.3756264140E-04 + progress = 0.005348 +RE_249 = 4.2556881286E-04 + progress = 0.027411 +RE_250 = 4.2635713140E-04 - progress =-0.001852 +RE_251 = 4.1705169862E-04 + progress = 0.021825 +RE_252 = 4.1544538603E-04 + progress = 0.003852 +RE_253 = 4.1447757771E-04 + progress = 0.002330 +RE_254 = 4.1231785406E-04 + progress = 0.005211 +RE_255 = 4.0926228020E-04 + progress = 0.007411 +RE_256 = 4.0143573865E-04 + progress = 0.019124 +RE_257 = 3.8258209209E-04 + progress = 0.046966 +RE_258 = 3.7494230335E-04 + progress = 0.019969 +RE_259 = 3.6729471675E-04 + progress = 0.020397 +RE_260 = 3.1235129221E-04 + progress = 0.149589 +RE_261 = 3.0014626541E-04 + progress = 0.039075 +RE_262 = 2.8559474074E-04 + progress = 0.048481 +RE_263 = 2.8392309383E-04 + progress = 0.005853 +RE_264 = 2.5973350332E-04 + progress = 0.085198 +RE_265 = 2.4150111084E-04 + progress = 0.070197 +RE_266 = 2.3597678639E-04 + progress = 0.022875 +RE_267 = 2.1954577491E-04 + progress = 0.069630 +RE_268 = 2.0354886945E-04 + progress = 0.072864 +RE_269 = 1.8884252971E-04 + progress = 0.072250 +RE_270 = 1.0680341655E-04 + progress = 0.434431 +RE_271 = 1.0313417703E-04 + progress = 0.034355 +RE_272 = 9.7652296465E-05 + progress = 0.053153 +RE_273 = 9.4834930697E-05 + progress = 0.028851 +RE_274 = 8.6234981371E-05 + progress = 0.090683 +RE_275 = 5.3636777288E-05 + progress = 0.378016 +RE_276 = 4.3141010127E-05 + progress = 0.195682 +RE_277 = 3.2037444171E-05 + progress = 0.257378 +RE_278 = 3.2197724663E-05 - progress =-0.005003 +RE_279 = 3.2832492985E-05 - progress =-0.019715 +RE_280 = 3.3966789148E-05 - progress =-0.034548 +RE_281 = 3.4233449266E-05 - progress =-0.007851 +RE_282 = 3.5009512028E-05 - progress =-0.022670 +RE_283 = 2.6839454735E-05 + progress = 0.233367 +RE_284 = 2.1072116496E-05 + progress = 0.214883 +RE_285 = 1.8904318747E-05 + progress = 0.102875 +RE_286 = 9.9682887027E-06 + progress = 0.472698 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 286 +Total number of matrix-vector products: 286 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0989 +--Everything below is processor times-- +Total time: 0.0940 + Initialization time: 0.0155 + init interaction: 0.0000 + init Dmatrix: 0.0019 + FFT setup: 0.0130 + make particle: 0.0001 + Internal fields: 0.0778 + one solution: 0.0778 + matvec products: 0.0729 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.37/CrossSec-Y new file mode 100644 index 00000000..7b59aa2b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.37/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.213069057e-24 +Qext = 6.879754373e-29 +Cabs = 9.628565801e-25 +Qabs = 5.460708712e-29 +Cenh = 1.2130690569E-24 +Crad = 2.5021247678E-25 + +EELS and Cathodoluminescence + +Peels = 2.5920324211E-03 +Pcl = 5.3464297705E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.37/log new file mode 100644 index 00000000..5ddf19d2 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.37/log @@ -0,0 +1,326 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.37 -grid 7 -lambda 367.9056333044844 -m 0.07 1.66 ' +lambda: 367.9056333 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 0.07+1.66i +Dipoles/lambda: 17.1689 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.279454335 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:10915.46384+2651.972962i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.0428490488E-01 + progress = 0.095715 +RE_002 = 8.2931392564E-01 + progress = 0.082906 +RE_003 = 8.5772126484E-01 - progress =-0.034254 +RE_004 = 8.7532343100E-01 - progress =-0.020522 +RE_005 = 8.7556124131E-01 - progress =-0.000272 +RE_006 = 8.4567586949E-01 -+ progress = 0.034133 +RE_007 = 7.9483488302E-01 + progress = 0.060119 +RE_008 = 7.7655424751E-01 + progress = 0.022999 +RE_009 = 7.1391387076E-01 + progress = 0.080665 +RE_010 = 6.7581105826E-01 + progress = 0.053372 +RE_011 = 6.5853505353E-01 + progress = 0.025563 +RE_012 = 5.7367316937E-01 + progress = 0.128865 +RE_013 = 5.4939884462E-01 + progress = 0.042314 +RE_014 = 5.3220875972E-01 + progress = 0.031289 +RE_015 = 5.2852049805E-01 + progress = 0.006930 +RE_016 = 5.0050700274E-01 + progress = 0.053004 +RE_017 = 4.7887580384E-01 + progress = 0.043219 +RE_018 = 4.6116217963E-01 + progress = 0.036990 +RE_019 = 4.5325065239E-01 + progress = 0.017156 +RE_020 = 4.3639119677E-01 + progress = 0.037197 +RE_021 = 4.3378554847E-01 + progress = 0.005971 +RE_022 = 4.2380940068E-01 + progress = 0.022998 +RE_023 = 4.1923952177E-01 + progress = 0.010783 +RE_024 = 3.9731681347E-01 + progress = 0.052292 +RE_025 = 3.7261290352E-01 + progress = 0.062177 +RE_026 = 3.7277360418E-01 - progress =-0.000431 +RE_027 = 3.6900855943E-01 + progress = 0.010100 +RE_028 = 3.6785732285E-01 + progress = 0.003120 +RE_029 = 3.6758402921E-01 + progress = 0.000743 +RE_030 = 3.6262009262E-01 + progress = 0.013504 +RE_031 = 3.6242166582E-01 + progress = 0.000547 +RE_032 = 3.6054466867E-01 + progress = 0.005179 +RE_033 = 3.6055985448E-01 - progress =-0.000042 +RE_034 = 3.6063892303E-01 - progress =-0.000219 +RE_035 = 3.5228018101E-01 + progress = 0.023178 +RE_036 = 3.5203107628E-01 + progress = 0.000707 +RE_037 = 3.4685031654E-01 + progress = 0.014717 +RE_038 = 3.4377755931E-01 + progress = 0.008859 +RE_039 = 3.4297328500E-01 + progress = 0.002340 +RE_040 = 3.4041355789E-01 + progress = 0.007463 +RE_041 = 3.3008857499E-01 + progress = 0.030331 +RE_042 = 3.2673252791E-01 + progress = 0.010167 +RE_043 = 3.2661168428E-01 + progress = 0.000370 +RE_044 = 3.2472936362E-01 + progress = 0.005763 +RE_045 = 3.1899712700E-01 + progress = 0.017652 +RE_046 = 3.0837786877E-01 + progress = 0.033290 +RE_047 = 2.8001737362E-01 + progress = 0.091967 +RE_048 = 2.7956682081E-01 + progress = 0.001609 +RE_049 = 2.6680921154E-01 + progress = 0.045633 +RE_050 = 2.6172924574E-01 + progress = 0.019040 +RE_051 = 2.5391477399E-01 + progress = 0.029857 +RE_052 = 2.4562252096E-01 + progress = 0.032658 +RE_053 = 2.2994079674E-01 + progress = 0.063845 +RE_054 = 2.1263666831E-01 + progress = 0.075255 +RE_055 = 2.1056837052E-01 + progress = 0.009727 +RE_056 = 2.0626279436E-01 + progress = 0.020447 +RE_057 = 1.9619417693E-01 + progress = 0.048815 +RE_058 = 1.8905780342E-01 + progress = 0.036374 +RE_059 = 1.8096732186E-01 + progress = 0.042794 +RE_060 = 1.7930029401E-01 + progress = 0.009212 +RE_061 = 1.7012849883E-01 + progress = 0.051153 +RE_062 = 1.5882899059E-01 + progress = 0.066417 +RE_063 = 1.5450129605E-01 + progress = 0.027248 +RE_064 = 1.4950648403E-01 + progress = 0.032329 +RE_065 = 1.4267722381E-01 + progress = 0.045679 +RE_066 = 1.3774621932E-01 + progress = 0.034561 +RE_067 = 1.1786418119E-01 + progress = 0.144338 +RE_068 = 1.0547176546E-01 + progress = 0.105141 +RE_069 = 1.0052211071E-01 + progress = 0.046929 +RE_070 = 9.8507791820E-02 + progress = 0.020039 +RE_071 = 9.5103481003E-02 + progress = 0.034559 +RE_072 = 9.4262751360E-02 + progress = 0.008840 +RE_073 = 9.1836046296E-02 + progress = 0.025744 +RE_074 = 8.8191049869E-02 + progress = 0.039690 +RE_075 = 8.7427570024E-02 + progress = 0.008657 +RE_076 = 8.7693676732E-02 - progress =-0.003044 +RE_077 = 8.6243351677E-02 + progress = 0.016539 +RE_078 = 8.5880361263E-02 + progress = 0.004209 +RE_079 = 8.4388450192E-02 + progress = 0.017372 +RE_080 = 8.3290938121E-02 + progress = 0.013005 +RE_081 = 8.3084712018E-02 + progress = 0.002476 +RE_082 = 8.2760133031E-02 + progress = 0.003907 +RE_083 = 8.1426165433E-02 + progress = 0.016118 +RE_084 = 8.0736613799E-02 + progress = 0.008468 +RE_085 = 7.9016132749E-02 + progress = 0.021310 +RE_086 = 7.6452605302E-02 + progress = 0.032443 +RE_087 = 7.4218215286E-02 + progress = 0.029226 +RE_088 = 7.3428019257E-02 + progress = 0.010647 +RE_089 = 7.2384047738E-02 + progress = 0.014218 +RE_090 = 7.1087703966E-02 + progress = 0.017909 +RE_091 = 6.9704690860E-02 + progress = 0.019455 +RE_092 = 6.8883666817E-02 + progress = 0.011779 +RE_093 = 6.7535853537E-02 + progress = 0.019567 +RE_094 = 6.5658439476E-02 + progress = 0.027799 +RE_095 = 6.5071990388E-02 + progress = 0.008932 +RE_096 = 6.5159426123E-02 - progress =-0.001344 +RE_097 = 6.5241184544E-02 - progress =-0.001255 +RE_098 = 6.4864318553E-02 + progress = 0.005777 +RE_099 = 6.3286448053E-02 + progress = 0.024326 +RE_100 = 6.2588848704E-02 + progress = 0.011023 +RE_101 = 6.0822468472E-02 + progress = 0.028222 +RE_102 = 6.0320832406E-02 + progress = 0.008248 +RE_103 = 5.9527634193E-02 + progress = 0.013150 +RE_104 = 5.6586231206E-02 + progress = 0.049412 +RE_105 = 5.0944235179E-02 + progress = 0.099706 +RE_106 = 4.7811503799E-02 + progress = 0.061493 +RE_107 = 4.3532120752E-02 + progress = 0.089505 +RE_108 = 3.6295761690E-02 + progress = 0.166230 +RE_109 = 3.3598351024E-02 + progress = 0.074318 +RE_110 = 3.2795064686E-02 + progress = 0.023909 +RE_111 = 3.2156406111E-02 + progress = 0.019474 +RE_112 = 3.1872697767E-02 + progress = 0.008823 +RE_113 = 3.1779652551E-02 + progress = 0.002919 +RE_114 = 3.0328348206E-02 + progress = 0.045668 +RE_115 = 2.9367925157E-02 + progress = 0.031668 +RE_116 = 2.8752916757E-02 + progress = 0.020941 +RE_117 = 2.8169477120E-02 + progress = 0.020291 +RE_118 = 2.8135739104E-02 + progress = 0.001198 +RE_119 = 2.8047624318E-02 + progress = 0.003132 +RE_120 = 2.7775174495E-02 + progress = 0.009714 +RE_121 = 2.7146319031E-02 + progress = 0.022641 +RE_122 = 2.6553987641E-02 + progress = 0.021820 +RE_123 = 2.5852647732E-02 + progress = 0.026412 +RE_124 = 2.4337013411E-02 + progress = 0.058626 +RE_125 = 2.2836995252E-02 + progress = 0.061635 +RE_126 = 2.2305435635E-02 + progress = 0.023276 +RE_127 = 2.1957798691E-02 + progress = 0.015585 +RE_128 = 2.1800121656E-02 + progress = 0.007181 +RE_129 = 2.1786799204E-02 + progress = 0.000611 +RE_130 = 2.1796896050E-02 - progress =-0.000463 +RE_131 = 2.1775593767E-02 + progress = 0.000977 +RE_132 = 2.1802572176E-02 - progress =-0.001239 +RE_133 = 2.1719879144E-02 + progress = 0.003793 +RE_134 = 2.1638867254E-02 + progress = 0.003730 +RE_135 = 2.0305232421E-02 + progress = 0.061631 +RE_136 = 1.7602228176E-02 + progress = 0.133119 +RE_137 = 1.5881781150E-02 + progress = 0.097740 +RE_138 = 1.2701112637E-02 + progress = 0.200272 +RE_139 = 1.2166482537E-02 + progress = 0.042093 +RE_140 = 1.1560529490E-02 + progress = 0.049805 +RE_141 = 1.1076895221E-02 + progress = 0.041835 +RE_142 = 1.0903018164E-02 + progress = 0.015697 +RE_143 = 1.0788696324E-02 + progress = 0.010485 +RE_144 = 1.0728860742E-02 + progress = 0.005546 +RE_145 = 1.0051890123E-02 + progress = 0.063098 +RE_146 = 9.4675949938E-03 + progress = 0.058128 +RE_147 = 8.9759120342E-03 + progress = 0.051933 +RE_148 = 8.5708515608E-03 + progress = 0.045128 +RE_149 = 8.2839584183E-03 + progress = 0.033473 +RE_150 = 7.8339538561E-03 + progress = 0.054322 +RE_151 = 7.4353897663E-03 + progress = 0.050876 +RE_152 = 7.1465914669E-03 + progress = 0.038841 +RE_153 = 6.9146924056E-03 + progress = 0.032449 +RE_154 = 6.3945022006E-03 + progress = 0.075230 +RE_155 = 5.8219760410E-03 + progress = 0.089534 +RE_156 = 5.1363763727E-03 + progress = 0.117761 +RE_157 = 4.8917936986E-03 + progress = 0.047618 +RE_158 = 4.5368613225E-03 + progress = 0.072557 +RE_159 = 4.3146905081E-03 + progress = 0.048970 +RE_160 = 4.2784286235E-03 + progress = 0.008404 +RE_161 = 4.1609908685E-03 + progress = 0.027449 +RE_162 = 4.1979318783E-03 - progress =-0.008878 +RE_163 = 4.1635741715E-03 -+ progress = 0.008184 +RE_164 = 4.1342831432E-03 + progress = 0.007035 +RE_165 = 4.1115431853E-03 + progress = 0.005500 +RE_166 = 4.1217889796E-03 - progress =-0.002492 +RE_167 = 4.0872731875E-03 + progress = 0.008374 +RE_168 = 4.0775377709E-03 + progress = 0.002382 +RE_169 = 4.0429046326E-03 + progress = 0.008494 +RE_170 = 4.0275393493E-03 + progress = 0.003801 +RE_171 = 3.9572372261E-03 + progress = 0.017455 +RE_172 = 3.8671683406E-03 + progress = 0.022761 +RE_173 = 3.8539868733E-03 + progress = 0.003409 +RE_174 = 3.7448813986E-03 + progress = 0.028310 +RE_175 = 3.5377533669E-03 + progress = 0.055310 +RE_176 = 3.3869963968E-03 + progress = 0.042614 +RE_177 = 3.2794651620E-03 + progress = 0.031748 +RE_178 = 3.2184530099E-03 + progress = 0.018604 +RE_179 = 3.1888193599E-03 + progress = 0.009207 +RE_180 = 3.0806275126E-03 + progress = 0.033928 +RE_181 = 3.0416331868E-03 + progress = 0.012658 +RE_182 = 3.0035441851E-03 + progress = 0.012523 +RE_183 = 2.8808735211E-03 + progress = 0.040842 +RE_184 = 2.7919504891E-03 + progress = 0.030867 +RE_185 = 2.7682897675E-03 + progress = 0.008475 +RE_186 = 2.7331500984E-03 + progress = 0.012694 +RE_187 = 2.6796225459E-03 + progress = 0.019585 +RE_188 = 2.5910852698E-03 + progress = 0.033041 +RE_189 = 2.3906276313E-03 + progress = 0.077364 +RE_190 = 2.2968643997E-03 + progress = 0.039221 +RE_191 = 2.2590372213E-03 + progress = 0.016469 +RE_192 = 2.2429251062E-03 + progress = 0.007132 +RE_193 = 2.2185390686E-03 + progress = 0.010872 +RE_194 = 2.1502100744E-03 + progress = 0.030799 +RE_195 = 2.1221175016E-03 + progress = 0.013065 +RE_196 = 2.0157744208E-03 + progress = 0.050112 +RE_197 = 1.9789877340E-03 + progress = 0.018249 +RE_198 = 1.9325074115E-03 + progress = 0.023487 +RE_199 = 1.7986562134E-03 + progress = 0.069263 +RE_200 = 1.5603589135E-03 + progress = 0.132486 +RE_201 = 1.4896562756E-03 + progress = 0.045312 +RE_202 = 1.4264357352E-03 + progress = 0.042440 +RE_203 = 1.2246104287E-03 + progress = 0.141489 +RE_204 = 1.1693621461E-03 + progress = 0.045115 +RE_205 = 1.1284104092E-03 + progress = 0.035021 +RE_206 = 1.0680485615E-03 + progress = 0.053493 +RE_207 = 1.0238226070E-03 + progress = 0.041408 +RE_208 = 9.1624170083E-04 + progress = 0.105078 +RE_209 = 8.3731040836E-04 + progress = 0.086147 +RE_210 = 7.7086532255E-04 + progress = 0.079355 +RE_211 = 7.3128217968E-04 + progress = 0.051349 +RE_212 = 6.4539964057E-04 + progress = 0.117441 +RE_213 = 5.4768030751E-04 + progress = 0.151409 +RE_214 = 5.2042222407E-04 + progress = 0.049770 +RE_215 = 4.7821246767E-04 + progress = 0.081107 +RE_216 = 4.7127092005E-04 + progress = 0.014516 +RE_217 = 4.5944379833E-04 + progress = 0.025096 +RE_218 = 4.3607951743E-04 + progress = 0.050853 +RE_219 = 4.2086846868E-04 + progress = 0.034881 +RE_220 = 4.0686586930E-04 + progress = 0.033271 +RE_221 = 4.0135697698E-04 + progress = 0.013540 +RE_222 = 3.9750703984E-04 + progress = 0.009592 +RE_223 = 4.0093177752E-04 - progress =-0.008616 +RE_224 = 4.0492056188E-04 - progress =-0.009949 +RE_225 = 4.1029095057E-04 - progress =-0.013263 +RE_226 = 4.1217554051E-04 - progress =-0.004593 +RE_227 = 4.0696708753E-04 -+ progress = 0.012636 +RE_228 = 3.9099712448E-04 + progress = 0.039241 +RE_229 = 3.8544608723E-04 + progress = 0.014197 +RE_230 = 3.3218277851E-04 + progress = 0.138186 +RE_231 = 2.5570743331E-04 + progress = 0.230221 +RE_232 = 2.2175436369E-04 + progress = 0.132781 +RE_233 = 1.7995219804E-04 + progress = 0.188507 +RE_234 = 1.5981112038E-04 + progress = 0.111925 +RE_235 = 1.4824170826E-04 + progress = 0.072394 +RE_236 = 1.2325500673E-04 + progress = 0.168554 +RE_237 = 1.1845414784E-04 + progress = 0.038951 +RE_238 = 1.1388706299E-04 + progress = 0.038556 +RE_239 = 9.5212955783E-05 + progress = 0.163970 +RE_240 = 6.0078644004E-05 + progress = 0.369008 +RE_241 = 4.8790207105E-05 + progress = 0.187894 +RE_242 = 4.6661395952E-05 + progress = 0.043632 +RE_243 = 3.9455285024E-05 + progress = 0.154434 +RE_244 = 3.1535914687E-05 + progress = 0.200718 +RE_245 = 2.9806700817E-05 + progress = 0.054833 +RE_246 = 2.9613574884E-05 + progress = 0.006479 +RE_247 = 2.8103071179E-05 + progress = 0.051007 +RE_248 = 2.7726650135E-05 + progress = 0.013394 +RE_249 = 2.8128054963E-05 - progress =-0.014477 +RE_250 = 2.8599897826E-05 - progress =-0.016775 +RE_251 = 2.8268023773E-05 -+ progress = 0.011604 +RE_252 = 2.8191849581E-05 -+ progress = 0.002695 +RE_253 = 2.8045859821E-05 -+ progress = 0.005178 +RE_254 = 2.7823288608E-05 -+ progress = 0.007936 +RE_255 = 2.7756734932E-05 -+ progress = 0.002392 +RE_256 = 2.7755657047E-05 -+ progress = 0.000039 +RE_257 = 2.7712325843E-05 + progress = 0.001561 +RE_258 = 2.7734160057E-05 - progress =-0.000788 +RE_259 = 2.6209300468E-05 + progress = 0.054981 +RE_260 = 2.6156441600E-05 + progress = 0.002017 +RE_261 = 1.8030290604E-05 + progress = 0.310675 +RE_262 = 1.6653240531E-05 + progress = 0.076374 +RE_263 = 9.2750832177E-06 + progress = 0.443046 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 263 +Total number of matrix-vector products: 263 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0926 +--Everything below is processor times-- +Total time: 0.0862 + Initialization time: 0.0138 + init interaction: 0.0000 + init Dmatrix: 0.0020 + FFT setup: 0.0111 + make particle: 0.0001 + Internal fields: 0.0717 + one solution: 0.0717 + matvec products: 0.0671 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.5/CrossSec-Y new file mode 100644 index 00000000..dc5ecd69 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.047591841e-24 +Qext = 5.941273093e-29 +Cabs = 9.669991477e-25 +Qabs = 5.484202715e-29 +Cenh = 1.0475918408E-24 +Crad = 8.0592693124E-26 + +EELS and Cathodoluminescence + +Peels = 2.1553056545E-03 +Pcl = 1.6581065300E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.5/log new file mode 100644 index 00000000..4a96624b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.5/log @@ -0,0 +1,244 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.5 -grid 7 -lambda 354.24056692460357 -m 0.1 1.42 ' +lambda: 354.2405669 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 0.1+1.42i +Dipoles/lambda: 16.5312 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.328810141 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:2907.944716+24801.24418i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.7142361576E-01 + progress = 0.028576 +RE_002 = 8.9089513730E-01 + progress = 0.082897 +RE_003 = 9.0649069393E-01 - progress =-0.017505 +RE_004 = 9.3997715507E-01 - progress =-0.036941 +RE_005 = 8.8795664593E-01 + progress = 0.055342 +RE_006 = 8.5019159460E-01 + progress = 0.042530 +RE_007 = 8.1424141688E-01 + progress = 0.042285 +RE_008 = 7.8875252636E-01 + progress = 0.031304 +RE_009 = 7.5320396646E-01 + progress = 0.045069 +RE_010 = 7.2993274469E-01 + progress = 0.030896 +RE_011 = 7.0303707812E-01 + progress = 0.036847 +RE_012 = 6.2627036959E-01 + progress = 0.109193 +RE_013 = 5.9903265767E-01 + progress = 0.043492 +RE_014 = 5.8597041134E-01 + progress = 0.021806 +RE_015 = 5.4557694022E-01 + progress = 0.068934 +RE_016 = 4.3532873295E-01 + progress = 0.202076 +RE_017 = 4.2958592121E-01 + progress = 0.013192 +RE_018 = 3.8946693293E-01 + progress = 0.093390 +RE_019 = 3.9577085344E-01 - progress =-0.016186 +RE_020 = 3.7130953613E-01 + progress = 0.061807 +RE_021 = 3.7014217193E-01 + progress = 0.003144 +RE_022 = 3.6710355478E-01 + progress = 0.008209 +RE_023 = 3.6644813103E-01 + progress = 0.001785 +RE_024 = 3.6662445513E-01 - progress =-0.000481 +RE_025 = 3.6140683978E-01 + progress = 0.014231 +RE_026 = 3.3635750236E-01 + progress = 0.069311 +RE_027 = 3.1551477424E-01 + progress = 0.061966 +RE_028 = 2.9377887577E-01 + progress = 0.068890 +RE_029 = 2.8578531747E-01 + progress = 0.027209 +RE_030 = 2.8734893853E-01 - progress =-0.005471 +RE_031 = 2.6639992488E-01 + progress = 0.072904 +RE_032 = 2.6295042848E-01 + progress = 0.012949 +RE_033 = 2.6206712687E-01 + progress = 0.003359 +RE_034 = 2.6068067476E-01 + progress = 0.005290 +RE_035 = 2.4310892557E-01 + progress = 0.067407 +RE_036 = 2.3996410116E-01 + progress = 0.012936 +RE_037 = 2.3384261534E-01 + progress = 0.025510 +RE_038 = 2.3327097358E-01 + progress = 0.002445 +RE_039 = 2.3126197585E-01 + progress = 0.008612 +RE_040 = 2.3113895376E-01 + progress = 0.000532 +RE_041 = 1.4581183290E-01 + progress = 0.369159 +RE_042 = 1.3785247312E-01 + progress = 0.054587 +RE_043 = 1.3120719386E-01 + progress = 0.048206 +RE_044 = 1.2807689685E-01 + progress = 0.023858 +RE_045 = 1.2287559767E-01 + progress = 0.040611 +RE_046 = 1.0789221401E-01 + progress = 0.121939 +RE_047 = 8.7321562254E-02 + progress = 0.190659 +RE_048 = 8.1103467998E-02 + progress = 0.071209 +RE_049 = 7.5655838217E-02 + progress = 0.067169 +RE_050 = 7.3433239737E-02 + progress = 0.029378 +RE_051 = 7.2981461612E-02 + progress = 0.006152 +RE_052 = 6.9660053583E-02 + progress = 0.045510 +RE_053 = 6.9389353117E-02 + progress = 0.003886 +RE_054 = 6.4193952411E-02 + progress = 0.074873 +RE_055 = 6.3121232142E-02 + progress = 0.016711 +RE_056 = 6.2428634378E-02 + progress = 0.010973 +RE_057 = 6.3070537372E-02 - progress =-0.010282 +RE_058 = 6.0819022417E-02 + progress = 0.035698 +RE_059 = 5.8489635266E-02 + progress = 0.038300 +RE_060 = 5.3002062203E-02 + progress = 0.093821 +RE_061 = 5.1617887171E-02 + progress = 0.026115 +RE_062 = 5.1129958939E-02 + progress = 0.009453 +RE_063 = 4.7653571557E-02 + progress = 0.067991 +RE_064 = 4.0201946216E-02 + progress = 0.156371 +RE_065 = 3.5846660351E-02 + progress = 0.108335 +RE_066 = 3.4600192530E-02 + progress = 0.034772 +RE_067 = 2.7724642550E-02 + progress = 0.198714 +RE_068 = 2.5888272777E-02 + progress = 0.066236 +RE_069 = 2.2482971985E-02 + progress = 0.131538 +RE_070 = 2.1857700135E-02 + progress = 0.027811 +RE_071 = 2.0051359100E-02 + progress = 0.082641 +RE_072 = 1.9660532435E-02 + progress = 0.019491 +RE_073 = 1.8129360578E-02 + progress = 0.077880 +RE_074 = 1.7075394333E-02 + progress = 0.058136 +RE_075 = 1.6623475302E-02 + progress = 0.026466 +RE_076 = 1.6005511902E-02 + progress = 0.037174 +RE_077 = 1.5831312141E-02 + progress = 0.010884 +RE_078 = 1.5676769963E-02 + progress = 0.009762 +RE_079 = 1.5568701645E-02 + progress = 0.006894 +RE_080 = 1.5060030406E-02 + progress = 0.032673 +RE_081 = 1.4862106358E-02 + progress = 0.013142 +RE_082 = 1.3894499335E-02 + progress = 0.065106 +RE_083 = 1.3751986196E-02 + progress = 0.010257 +RE_084 = 9.4603434955E-03 + progress = 0.312074 +RE_085 = 7.4249278968E-03 + progress = 0.215152 +RE_086 = 7.2651497794E-03 + progress = 0.021519 +RE_087 = 6.8143225486E-03 + progress = 0.062053 +RE_088 = 6.4896082426E-03 + progress = 0.047652 +RE_089 = 5.9119199350E-03 + progress = 0.089017 +RE_090 = 5.7702271705E-03 + progress = 0.023967 +RE_091 = 5.9525786456E-03 - progress =-0.031602 +RE_092 = 5.9472397418E-03 -+ progress = 0.000897 +RE_093 = 6.1052870064E-03 - progress =-0.026575 +RE_094 = 5.9205951937E-03 -+ progress = 0.030251 +RE_095 = 6.0136974692E-03 - progress =-0.015725 +RE_096 = 6.1621990973E-03 - progress =-0.024694 +RE_097 = 6.1929685405E-03 - progress =-0.004993 +RE_098 = 6.3505258033E-03 - progress =-0.025441 +RE_099 = 6.1556532936E-03 -+ progress = 0.030686 +RE_100 = 6.0394431128E-03 -+ progress = 0.018879 +RE_101 = 5.9548210426E-03 -+ progress = 0.014012 +RE_102 = 5.8841479248E-03 -+ progress = 0.011868 +RE_103 = 4.5963747054E-03 + progress = 0.218855 +RE_104 = 4.4522049597E-03 + progress = 0.031366 +RE_105 = 4.3322600397E-03 + progress = 0.026941 +RE_106 = 2.4580159412E-03 + progress = 0.432625 +RE_107 = 1.7691156017E-03 + progress = 0.280267 +RE_108 = 1.5623489957E-03 + progress = 0.116876 +RE_109 = 1.6513877422E-03 - progress =-0.056990 +RE_110 = 1.6620830413E-03 - progress =-0.006477 +RE_111 = 1.4172617599E-03 + progress = 0.147298 +RE_112 = 1.3522941596E-03 + progress = 0.045840 +RE_113 = 1.1785053499E-03 + progress = 0.128514 +RE_114 = 1.1463351352E-03 + progress = 0.027297 +RE_115 = 1.1045235168E-03 + progress = 0.036474 +RE_116 = 1.0662349870E-03 + progress = 0.034665 +RE_117 = 1.0799517892E-03 - progress =-0.012865 +RE_118 = 1.0973937535E-03 - progress =-0.016151 +RE_119 = 1.0005462907E-03 + progress = 0.088252 +RE_120 = 9.3628801745E-04 + progress = 0.064223 +RE_121 = 8.1689153987E-04 + progress = 0.127521 +RE_122 = 8.2400938500E-04 - progress =-0.008713 +RE_123 = 8.1482004411E-04 + progress = 0.011152 +RE_124 = 6.8641715660E-04 + progress = 0.157584 +RE_125 = 6.2568821850E-04 + progress = 0.088472 +RE_126 = 6.0232971405E-04 + progress = 0.037332 +RE_127 = 5.5971145752E-04 + progress = 0.070756 +RE_128 = 5.6264159320E-04 - progress =-0.005235 +RE_129 = 5.5862017733E-04 + progress = 0.007147 +RE_130 = 5.5123968107E-04 + progress = 0.013212 +RE_131 = 5.5186569081E-04 - progress =-0.001136 +RE_132 = 5.4074244027E-04 + progress = 0.020156 +RE_133 = 5.0292661483E-04 + progress = 0.069933 +RE_134 = 4.3980631391E-04 + progress = 0.125506 +RE_135 = 4.4175952381E-04 - progress =-0.004441 +RE_136 = 4.1539421723E-04 + progress = 0.059682 +RE_137 = 3.3033314445E-04 + progress = 0.204772 +RE_138 = 2.9432229195E-04 + progress = 0.109014 +RE_139 = 2.5698139768E-04 + progress = 0.126871 +RE_140 = 2.1362775082E-04 + progress = 0.168703 +RE_141 = 2.0254861031E-04 + progress = 0.051862 +RE_142 = 2.0533835093E-04 - progress =-0.013773 +RE_143 = 1.6429244665E-04 + progress = 0.199894 +RE_144 = 1.4102378596E-04 + progress = 0.141630 +RE_145 = 1.3539969849E-04 + progress = 0.039880 +RE_146 = 1.2670516248E-04 + progress = 0.064214 +RE_147 = 1.0649046320E-04 + progress = 0.159541 +RE_148 = 1.0591848602E-04 + progress = 0.005371 +RE_149 = 1.0534549558E-04 + progress = 0.005410 +RE_150 = 1.0628146016E-04 - progress =-0.008885 +RE_151 = 8.9578811099E-05 + progress = 0.157155 +RE_152 = 8.2234572778E-05 + progress = 0.081986 +RE_153 = 8.0749718897E-05 + progress = 0.018056 +RE_154 = 8.0077548859E-05 + progress = 0.008324 +RE_155 = 7.6080421304E-05 + progress = 0.049916 +RE_156 = 7.2226896538E-05 + progress = 0.050651 +RE_157 = 6.8127393345E-05 + progress = 0.056759 +RE_158 = 6.4657427611E-05 + progress = 0.050933 +RE_159 = 6.1423786751E-05 + progress = 0.050012 +RE_160 = 5.8905883732E-05 + progress = 0.040992 +RE_161 = 5.7360233150E-05 + progress = 0.026239 +RE_162 = 5.6046159426E-05 + progress = 0.022909 +RE_163 = 5.5553459319E-05 + progress = 0.008791 +RE_164 = 5.4379790217E-05 + progress = 0.021127 +RE_165 = 4.5156401670E-05 + progress = 0.169611 +RE_166 = 4.3214610766E-05 + progress = 0.043001 +RE_167 = 3.0131694519E-05 + progress = 0.302743 +RE_168 = 2.8190695823E-05 + progress = 0.064417 +RE_169 = 2.2505759330E-05 + progress = 0.201660 +RE_170 = 1.9168669423E-05 + progress = 0.148277 +RE_171 = 1.7294794219E-05 + progress = 0.097757 +RE_172 = 1.6059362130E-05 + progress = 0.071434 +RE_173 = 1.5166275326E-05 + progress = 0.055612 +RE_174 = 1.4959056935E-05 + progress = 0.013663 +RE_175 = 1.4590774172E-05 + progress = 0.024619 +RE_176 = 1.4746980071E-05 - progress =-0.010706 +RE_177 = 1.3595355659E-05 + progress = 0.078092 +RE_178 = 1.3559816865E-05 + progress = 0.002614 +RE_179 = 1.2860858055E-05 + progress = 0.051546 +RE_180 = 1.0291037515E-05 + progress = 0.199817 +RE_181 = 9.7405863342E-06 + progress = 0.053488 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 181 +Total number of matrix-vector products: 181 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0678 +--Everything below is processor times-- +Total time: 0.0641 + Initialization time: 0.0138 + init interaction: 0.0000 + init Dmatrix: 0.0019 + FFT setup: 0.0112 + make particle: 0.0001 + Internal fields: 0.0496 + one solution: 0.0496 + matvec products: 0.0462 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.62/CrossSec-Y new file mode 100644 index 00000000..73eb8f75 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.62/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.130307819e-24 +Qext = 6.410385389e-29 +Cabs = 1.010702651e-24 +Qabs = 5.732061122e-29 +Cenh = 1.1303078187E-24 +Crad = 1.1960516814E-25 + +EELS and Cathodoluminescence + +Peels = 2.2483968419E-03 +Pcl = 2.3791738665E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.62/log new file mode 100644 index 00000000..da92e3fa --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.62/log @@ -0,0 +1,167 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.62 -grid 7 -lambda 342.49778570058356 -m 0.14 1.14 ' +lambda: 342.4977857 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 0.14+1.14i +Dipoles/lambda: 15.9832 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.374369345 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:-5830.912633+3626.447192i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0338346590E+00 - progress =-0.033835 +RE_002 = 9.9341473673E-01 + progress = 0.039097 +RE_003 = 9.3262107210E-01 + progress = 0.061197 +RE_004 = 9.7042256471E-01 - progress =-0.040533 +RE_005 = 8.5831862396E-01 + progress = 0.115521 +RE_006 = 8.4125000095E-01 + progress = 0.019886 +RE_007 = 7.1298730754E-01 + progress = 0.152467 +RE_008 = 7.0524474229E-01 + progress = 0.010859 +RE_009 = 6.2452293726E-01 + progress = 0.114459 +RE_010 = 6.0337246085E-01 + progress = 0.033867 +RE_011 = 5.2673153081E-01 + progress = 0.127021 +RE_012 = 4.8785831892E-01 + progress = 0.073801 +RE_013 = 4.5302460077E-01 + progress = 0.071401 +RE_014 = 4.4310004012E-01 + progress = 0.021907 +RE_015 = 3.3561154771E-01 + progress = 0.242583 +RE_016 = 2.6941227375E-01 + progress = 0.197250 +RE_017 = 2.4610149266E-01 + progress = 0.086525 +RE_018 = 2.2106615765E-01 + progress = 0.101728 +RE_019 = 2.1236407616E-01 + progress = 0.039364 +RE_020 = 1.9880998775E-01 + progress = 0.063825 +RE_021 = 1.9063269174E-01 + progress = 0.041131 +RE_022 = 1.7483862591E-01 + progress = 0.082851 +RE_023 = 1.6821993477E-01 + progress = 0.037856 +RE_024 = 1.6695053924E-01 + progress = 0.007546 +RE_025 = 1.5752345528E-01 + progress = 0.056466 +RE_026 = 1.2305906561E-01 + progress = 0.218789 +RE_027 = 1.1540960041E-01 + progress = 0.062161 +RE_028 = 9.6595492218E-02 + progress = 0.163020 +RE_029 = 9.5438194699E-02 + progress = 0.011981 +RE_030 = 9.3989774670E-02 + progress = 0.015177 +RE_031 = 9.0570872965E-02 + progress = 0.036375 +RE_032 = 8.7944479397E-02 + progress = 0.028998 +RE_033 = 8.3589125522E-02 + progress = 0.049524 +RE_034 = 7.9819858218E-02 + progress = 0.045093 +RE_035 = 7.2388014010E-02 + progress = 0.093108 +RE_036 = 7.2465666952E-02 - progress =-0.001073 +RE_037 = 7.3581504433E-02 - progress =-0.015398 +RE_038 = 7.1394021240E-02 + progress = 0.029729 +RE_039 = 6.5626311963E-02 + progress = 0.080787 +RE_040 = 6.1717771633E-02 + progress = 0.059558 +RE_041 = 3.4751482207E-02 + progress = 0.436929 +RE_042 = 2.5305544040E-02 + progress = 0.271814 +RE_043 = 2.2030380123E-02 + progress = 0.129425 +RE_044 = 2.0770832880E-02 + progress = 0.057173 +RE_045 = 1.9919623961E-02 + progress = 0.040981 +RE_046 = 1.3840914550E-02 + progress = 0.305162 +RE_047 = 1.0703783137E-02 + progress = 0.226656 +RE_048 = 8.9014119341E-03 + progress = 0.168386 +RE_049 = 8.2849983105E-03 + progress = 0.069249 +RE_050 = 7.7928349535E-03 + progress = 0.059404 +RE_051 = 7.0808077728E-03 + progress = 0.091369 +RE_052 = 6.3628902851E-03 + progress = 0.101389 +RE_053 = 6.1528233654E-03 + progress = 0.033014 +RE_054 = 6.2019647273E-03 - progress =-0.007987 +RE_055 = 5.3381620295E-03 + progress = 0.139279 +RE_056 = 4.7423815677E-03 + progress = 0.111608 +RE_057 = 4.7366331031E-03 + progress = 0.001212 +RE_058 = 4.4482626292E-03 + progress = 0.060881 +RE_059 = 3.6202139345E-03 + progress = 0.186151 +RE_060 = 3.4352339556E-03 + progress = 0.051096 +RE_061 = 3.1672498247E-03 + progress = 0.078010 +RE_062 = 2.7470138194E-03 + progress = 0.132682 +RE_063 = 2.4461241300E-03 + progress = 0.109533 +RE_064 = 2.3574586125E-03 + progress = 0.036247 +RE_065 = 2.0170217979E-03 + progress = 0.144408 +RE_066 = 1.9485274215E-03 + progress = 0.033958 +RE_067 = 1.4426895825E-03 + progress = 0.259600 +RE_068 = 1.3172876989E-03 + progress = 0.086922 +RE_069 = 7.8757808356E-04 + progress = 0.402121 +RE_070 = 7.0064011549E-04 + progress = 0.110386 +RE_071 = 6.2930080862E-04 + progress = 0.101820 +RE_072 = 5.9872980456E-04 + progress = 0.048579 +RE_073 = 5.1065738510E-04 + progress = 0.147099 +RE_074 = 4.8270755526E-04 + progress = 0.054733 +RE_075 = 4.2297810311E-04 + progress = 0.123738 +RE_076 = 3.9928146568E-04 + progress = 0.056023 +RE_077 = 3.7025925272E-04 + progress = 0.072686 +RE_078 = 3.7167765036E-04 - progress =-0.003831 +RE_079 = 3.6989106651E-04 + progress = 0.004807 +RE_080 = 3.7417887897E-04 - progress =-0.011592 +RE_081 = 3.0896406164E-04 + progress = 0.174288 +RE_082 = 2.6413482151E-04 + progress = 0.145095 +RE_083 = 9.0556553977E-05 + progress = 0.657158 +RE_084 = 7.1752723307E-05 + progress = 0.207647 +RE_085 = 5.9553184935E-05 + progress = 0.170022 +RE_086 = 5.2313848463E-05 + progress = 0.121561 +RE_087 = 5.0296845327E-05 + progress = 0.038556 +RE_088 = 4.3209278374E-05 + progress = 0.140915 +RE_089 = 4.0326760931E-05 + progress = 0.066711 +RE_090 = 3.7311707085E-05 + progress = 0.074766 +RE_091 = 2.9310687192E-05 + progress = 0.214437 +RE_092 = 2.3596265194E-05 + progress = 0.194960 +RE_093 = 2.3488781061E-05 + progress = 0.004555 +RE_094 = 2.0382583836E-05 + progress = 0.132242 +RE_095 = 2.0604835481E-05 - progress =-0.010904 +RE_096 = 1.6242500226E-05 + progress = 0.211714 +RE_097 = 1.4773517488E-05 + progress = 0.090441 +RE_098 = 1.4009680583E-05 + progress = 0.051703 +RE_099 = 1.3437595310E-05 + progress = 0.040835 +RE_100 = 1.2975282728E-05 + progress = 0.034404 +RE_101 = 1.2776971382E-05 + progress = 0.015284 +RE_102 = 1.2555047185E-05 + progress = 0.017369 +RE_103 = 1.0687835677E-05 + progress = 0.148722 +RE_104 = 9.1892703429E-06 + progress = 0.140212 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 104 +Total number of matrix-vector products: 104 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0456 +--Everything below is processor times-- +Total time: 0.0437 + Initialization time: 0.0136 + init interaction: 0.0000 + init Dmatrix: 0.0019 + FFT setup: 0.0111 + make particle: 0.0001 + Internal fields: 0.0294 + one solution: 0.0294 + matvec products: 0.0275 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.74/CrossSec-Y new file mode 100644 index 00000000..a5d01c20 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 7.095972468e-25 +Qext = 4.024383224e-29 +Cabs = 6.343014609e-25 +Qabs = 3.597353526e-29 +Cenh = 7.0959724682E-25 +Crad = 7.5295785902E-26 + +EELS and Cathodoluminescence + +Peels = 1.3662341134E-03 +Pcl = 1.4497191436E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.74/log new file mode 100644 index 00000000..4c2ecb59 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.74/log @@ -0,0 +1,126 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.74 -grid 7 -lambda 331.5085519347894 -m 0.17 0.83 ' +lambda: 331.5085519 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 0.17+0.83i +Dipoles/lambda: 15.4704 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.41992855 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:-2686.669609+1060.506136i +x_0 = E_inc +RE_000 = 8.8487801920E-01 +RE_001 = 8.6884165771E-01 + progress = 0.018123 +RE_002 = 7.1890306076E-01 + progress = 0.172573 +RE_003 = 5.9772729683E-01 + progress = 0.168556 +RE_004 = 5.8669011618E-01 + progress = 0.018465 +RE_005 = 5.2568810062E-01 + progress = 0.103977 +RE_006 = 3.8223278766E-01 + progress = 0.272891 +RE_007 = 3.9487663459E-01 - progress =-0.033079 +RE_008 = 3.0732545229E-01 + progress = 0.221718 +RE_009 = 3.1561892221E-01 - progress =-0.026986 +RE_010 = 1.6808050307E-01 + progress = 0.467457 +RE_011 = 1.7491871283E-01 - progress =-0.040684 +RE_012 = 1.6783949149E-01 + progress = 0.040471 +RE_013 = 1.7723913317E-01 - progress =-0.056004 +RE_014 = 9.8492701330E-02 + progress = 0.444295 +RE_015 = 1.0371054329E-01 - progress =-0.052977 +RE_016 = 7.1522777262E-02 + progress = 0.310362 +RE_017 = 7.0286733051E-02 + progress = 0.017282 +RE_018 = 4.8597198401E-02 + progress = 0.308586 +RE_019 = 4.5463950619E-02 + progress = 0.064474 +RE_020 = 3.8847347630E-02 + progress = 0.145535 +RE_021 = 3.0922376291E-02 + progress = 0.204003 +RE_022 = 2.8548749150E-02 + progress = 0.076761 +RE_023 = 2.7989274588E-02 + progress = 0.019597 +RE_024 = 2.6903160921E-02 + progress = 0.038805 +RE_025 = 1.5324738665E-02 + progress = 0.430374 +RE_026 = 1.4982560149E-02 + progress = 0.022329 +RE_027 = 1.2279033276E-02 + progress = 0.180445 +RE_028 = 1.0061217070E-02 + progress = 0.180618 +RE_029 = 9.9705656372E-03 + progress = 0.009010 +RE_030 = 6.8454883146E-03 + progress = 0.313430 +RE_031 = 6.8994791396E-03 - progress =-0.007887 +RE_032 = 5.8950962411E-03 + progress = 0.145574 +RE_033 = 4.7796589144E-03 + progress = 0.189214 +RE_034 = 4.8189660489E-03 - progress =-0.008224 +RE_035 = 4.3796586993E-03 + progress = 0.091162 +RE_036 = 4.3846721905E-03 - progress =-0.001145 +RE_037 = 3.7575993042E-03 + progress = 0.143015 +RE_038 = 3.7777422496E-03 - progress =-0.005361 +RE_039 = 3.1405175291E-03 + progress = 0.168679 +RE_040 = 1.5109661864E-03 + progress = 0.518880 +RE_041 = 7.0107030748E-04 + progress = 0.536012 +RE_042 = 8.2327691783E-04 - progress =-0.174314 +RE_043 = 4.6782518362E-04 + progress = 0.431752 +RE_044 = 5.0891019216E-04 - progress =-0.087821 +RE_045 = 3.0781274190E-04 + progress = 0.395153 +RE_046 = 2.6923873530E-04 + progress = 0.125316 +RE_047 = 2.5415074087E-04 + progress = 0.056039 +RE_048 = 1.6731062778E-04 + progress = 0.341687 +RE_049 = 1.4624755183E-04 + progress = 0.125892 +RE_050 = 1.2146786785E-04 + progress = 0.169437 +RE_051 = 1.1875827980E-04 + progress = 0.022307 +RE_052 = 1.1394455826E-04 + progress = 0.040534 +RE_053 = 9.6116883391E-05 + progress = 0.156459 +RE_054 = 6.7958998193E-05 + progress = 0.292955 +RE_055 = 6.7752276449E-05 + progress = 0.003042 +RE_056 = 6.8888381861E-05 - progress =-0.016769 +RE_057 = 5.9775260995E-05 + progress = 0.132288 +RE_058 = 3.7282197708E-05 + progress = 0.376294 +RE_059 = 3.9892693729E-05 - progress =-0.070020 +RE_060 = 3.9234437018E-05 -+ progress = 0.016501 +RE_061 = 1.5200889198E-05 + progress = 0.612563 +RE_062 = 1.7032525864E-05 - progress =-0.120495 +RE_063 = 8.9957760987E-06 + progress = 0.471847 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 63 +Total number of matrix-vector products: 64 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0438 +--Everything below is processor times-- +Total time: 0.0387 + Initialization time: 0.0184 + init interaction: 0.0000 + init Dmatrix: 0.0020 + FFT setup: 0.0158 + make particle: 0.0001 + Internal fields: 0.0196 + one solution: 0.0196 + matvec products: 0.0177 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0002 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.87/CrossSec-Y new file mode 100644 index 00000000..fd59a382 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.87/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.898831061e-25 +Qext = 1.07689593e-29 +Cabs = 1.831449183e-25 +Qabs = 1.038681224e-29 +Cenh = 1.8988310614E-25 +Crad = 6.7381878639E-27 + +EELS and Cathodoluminescence + +Peels = 3.5331344772E-04 +Pcl = 1.2537673488E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.87/log new file mode 100644 index 00000000..2db5e1ea --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.87/log @@ -0,0 +1,72 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.87 -grid 7 -lambda 320.3726057457655 -m 0.81 0.39 ' +lambda: 320.3726057 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 0.81+0.39i +Dipoles/lambda: 14.9507 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.469284356 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:-296.8583296+667.6041282i +x_0 = E_inc +RE_000 = 2.2720084003E-01 +RE_001 = 1.0560206017E-01 + progress = 0.535204 +RE_002 = 1.9284356798E-02 + progress = 0.817387 +RE_003 = 8.0687801066E-03 + progress = 0.581589 +RE_004 = 4.2484664546E-03 + progress = 0.473469 +RE_005 = 7.7634470415E-04 + progress = 0.817265 +RE_006 = 1.7474547447E-04 + progress = 0.774913 +RE_007 = 6.5798993067E-05 + progress = 0.623458 +RE_008 = 1.8113882079E-05 + progress = 0.724709 +RE_009 = 4.5754304941E-06 + progress = 0.747408 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 9 +Total number of matrix-vector products: 10 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0228 +--Everything below is processor times-- +Total time: 0.0213 + Initialization time: 0.0177 + init interaction: 0.0000 + init Dmatrix: 0.0019 + FFT setup: 0.0153 + make particle: 0.0001 + Internal fields: 0.0029 + one solution: 0.0029 + matvec products: 0.0025 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.99/CrossSec-Y new file mode 100644 index 00000000..4be129a1 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.99/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.395592743e-25 +Qext = 1.358627488e-29 +Cabs = 2.276910845e-25 +Qabs = 1.291318681e-29 +Cenh = 2.3955927430E-25 +Crad = 1.1868189793E-26 + +EELS and Cathodoluminescence + +Peels = 4.3233948264E-04 +Pcl = 2.1418861990E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.99/log new file mode 100644 index 00000000..d42ce7a4 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.99/log @@ -0,0 +1,75 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.99 -grid 7 -lambda 310.737339407547 -m 1.13 0.62 ' +lambda: 310.7373394 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 1.13+0.62i +Dipoles/lambda: 14.5011 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.51484356 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:375.7630069+955.9068421i +x_0 = E_inc +RE_000 = 3.2354913689E-01 +RE_001 = 1.8253958643E-01 + progress = 0.435821 +RE_002 = 4.5856192994E-02 + progress = 0.748788 +RE_003 = 2.3792169070E-02 + progress = 0.481157 +RE_004 = 1.6241782445E-02 + progress = 0.317348 +RE_005 = 3.7539518534E-03 + progress = 0.768871 +RE_006 = 1.0734881644E-03 + progress = 0.714038 +RE_007 = 6.0016451497E-04 + progress = 0.440921 +RE_008 = 2.0042502019E-04 + progress = 0.666050 +RE_009 = 6.0804340753E-05 + progress = 0.696623 +RE_010 = 1.1785995338E-05 + progress = 0.806165 +RE_011 = 1.1479571575E-05 + progress = 0.025999 +RE_012 = 3.4907193784E-06 + progress = 0.695919 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 12 +Total number of matrix-vector products: 13 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0240 +--Everything below is processor times-- +Total time: 0.0235 + Initialization time: 0.0191 + init interaction: 0.0000 + init Dmatrix: 0.0054 + FFT setup: 0.0114 + make particle: 0.0002 + Internal fields: 0.0037 + one solution: 0.0037 + matvec products: 0.0033 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0002 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.12/CrossSec-Y new file mode 100644 index 00000000..2b8de464 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.93960032e-25 +Qext = 1.667153905e-29 +Cabs = 2.709462744e-25 +Qabs = 1.536634543e-29 +Cenh = 2.9396003196E-25 +Crad = 2.3013757588E-26 + +EELS and Cathodoluminescence + +Peels = 5.1377843946E-04 +Pcl = 4.0223061554E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.12/log new file mode 100644 index 00000000..23f59fdc --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.12/log @@ -0,0 +1,79 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.12 -grid 7 -lambda 300.9325204456584 -m 1.34 0.96 ' +lambda: 300.9325204 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 1.34+0.96i +Dipoles/lambda: 14.0435 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.564199366 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:987.8489245+1218.539056i +x_0 = E_inc +RE_000 = 5.0068200966E-01 +RE_001 = 3.4945058681E-01 + progress = 0.302051 +RE_002 = 1.3368705067E-01 + progress = 0.617436 +RE_003 = 9.0040936073E-02 + progress = 0.326480 +RE_004 = 7.5402104861E-02 + progress = 0.162580 +RE_005 = 3.5658770994E-02 + progress = 0.527085 +RE_006 = 1.2154659409E-02 + progress = 0.659140 +RE_007 = 9.4759355353E-03 + progress = 0.220387 +RE_008 = 4.6849895655E-03 + progress = 0.505591 +RE_009 = 2.0899090860E-03 + progress = 0.553914 +RE_010 = 5.4160533181E-04 + progress = 0.740847 +RE_011 = 5.2411696326E-04 + progress = 0.032290 +RE_012 = 3.8304921357E-04 + progress = 0.269153 +RE_013 = 3.0805714592E-04 + progress = 0.195777 +RE_014 = 4.0775481927E-05 + progress = 0.867637 +RE_015 = 1.4335540722E-05 + progress = 0.648427 +RE_016 = 4.8324928198E-06 + progress = 0.662901 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 16 +Total number of matrix-vector products: 17 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0196 +--Everything below is processor times-- +Total time: 0.0194 + Initialization time: 0.0139 + init interaction: 0.0000 + init Dmatrix: 0.0019 + FFT setup: 0.0113 + make particle: 0.0001 + Internal fields: 0.0048 + one solution: 0.0048 + matvec products: 0.0043 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.24/CrossSec-Y new file mode 100644 index 00000000..0fefe5cb --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.24/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.131983351e-25 +Qext = 1.776261297e-29 +Cabs = 2.849000968e-25 +Qabs = 1.615771729e-29 +Cenh = 3.1319833514E-25 +Crad = 2.8298238305E-26 + +EELS and Cathodoluminescence + +Peels = 5.3191029202E-04 +Pcl = 4.8059400423E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.24/log new file mode 100644 index 00000000..0507a68f --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.24/log @@ -0,0 +1,82 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.24 -grid 7 -lambda 292.4155623198378 -m 1.39 1.16 ' +lambda: 292.4155623 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 1.39+1.16i +Dipoles/lambda: 13.6461 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.60975857 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:1282.44714+1329.812388i +x_0 = E_inc +RE_000 = 5.9645063735E-01 +RE_001 = 4.4920950171E-01 + progress = 0.246862 +RE_002 = 1.9937948819E-01 + progress = 0.556155 +RE_003 = 1.4677642794E-01 + progress = 0.263834 +RE_004 = 1.3012460051E-01 + progress = 0.113450 +RE_005 = 7.6033186759E-02 + progress = 0.415689 +RE_006 = 2.8838509554E-02 + progress = 0.620712 +RE_007 = 2.4096743569E-02 + progress = 0.164425 +RE_008 = 1.6442585710E-02 + progress = 0.317643 +RE_009 = 7.5570235553E-03 + progress = 0.540399 +RE_010 = 2.1562574880E-03 + progress = 0.714668 +RE_011 = 2.0751199164E-03 + progress = 0.037629 +RE_012 = 2.1713459309E-03 - progress =-0.046371 +RE_013 = 1.5528353517E-03 + progress = 0.284851 +RE_014 = 3.0003843219E-04 + progress = 0.806780 +RE_015 = 1.0994666537E-04 + progress = 0.633558 +RE_016 = 4.7013106658E-05 + progress = 0.572401 +RE_017 = 2.6847456260E-05 + progress = 0.428937 +RE_018 = 1.4295609950E-05 + progress = 0.467525 +RE_019 = 9.5881615893E-06 + progress = 0.329293 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 19 +Total number of matrix-vector products: 20 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0201 +--Everything below is processor times-- +Total time: 0.0199 + Initialization time: 0.0136 + init interaction: 0.0000 + init Dmatrix: 0.0019 + FFT setup: 0.0110 + make particle: 0.0001 + Internal fields: 0.0056 + one solution: 0.0056 + matvec products: 0.0050 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.36/CrossSec-Y new file mode 100644 index 00000000..3fc442f6 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.36/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.124727109e-25 +Qext = 1.772146018e-29 +Cabs = 2.826009931e-25 +Qabs = 1.602732678e-29 +Cenh = 3.1247271092E-25 +Crad = 2.9871717796E-26 + +EELS and Cathodoluminescence + +Peels = 5.1607213634E-04 +Pcl = 4.9335384116E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.36/log new file mode 100644 index 00000000..c8928cbb --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.36/log @@ -0,0 +1,86 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.36 -grid 7 -lambda 284.36742757709 -m 1.41 1.26 ' +lambda: 284.3674276 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 1.41+1.26i +Dipoles/lambda: 13.2705 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.655317775 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:1429.042554+1361.777606i +x_0 = E_inc +RE_000 = 6.4424584434E-01 +RE_001 = 5.0371365355E-01 + progress = 0.218134 +RE_002 = 2.3873897250E-01 + progress = 0.526042 +RE_003 = 1.8330354695E-01 + progress = 0.232201 +RE_004 = 1.6769294335E-01 + progress = 0.085163 +RE_005 = 1.0131532278E-01 + progress = 0.395828 +RE_006 = 4.1336621737E-02 + progress = 0.592000 +RE_007 = 3.4766216303E-02 + progress = 0.158949 +RE_008 = 2.8561350602E-02 + progress = 0.178474 +RE_009 = 1.2422723721E-02 + progress = 0.565051 +RE_010 = 3.8773400420E-03 + progress = 0.687883 +RE_011 = 3.6782814116E-03 + progress = 0.051339 +RE_012 = 4.0135528197E-03 - progress =-0.091149 +RE_013 = 2.6947265837E-03 + progress = 0.328593 +RE_014 = 6.6621130463E-04 + progress = 0.752772 +RE_015 = 2.5855659756E-04 + progress = 0.611900 +RE_016 = 1.3338163817E-04 + progress = 0.484130 +RE_017 = 8.7015837983E-05 + progress = 0.347618 +RE_018 = 5.5255969634E-05 + progress = 0.364990 +RE_019 = 3.5967236943E-05 + progress = 0.349080 +RE_020 = 1.8177255355E-05 + progress = 0.494616 +RE_021 = 1.0990408788E-05 + progress = 0.395376 +RE_022 = 1.2539054686E-05 - progress =-0.140909 +RE_023 = 5.9550103455E-06 + progress = 0.525083 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 23 +Total number of matrix-vector products: 24 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0223 +--Everything below is processor times-- +Total time: 0.0213 + Initialization time: 0.0138 + init interaction: 0.0000 + init Dmatrix: 0.0020 + FFT setup: 0.0111 + make particle: 0.0001 + Internal fields: 0.0068 + one solution: 0.0068 + matvec products: 0.0061 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.49/CrossSec-Y new file mode 100644 index 00000000..4846fe35 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.49/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.073439339e-25 +Qext = 1.743058865e-29 +Cabs = 2.77341515e-25 +Qabs = 1.572904271e-29 +Cenh = 3.0734393387E-25 +Crad = 3.0002418864E-26 + +EELS and Cathodoluminescence + +Peels = 4.9290487121E-04 +Pcl = 4.8116578127E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.49/log new file mode 100644 index 00000000..244d2b8e --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.49/log @@ -0,0 +1,87 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.49 -grid 7 -lambda 276.1340722129426 -m 1.41 1.33 ' +lambda: 276.1340722 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 1.41+1.33i +Dipoles/lambda: 12.8863 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.70467358 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:1525.585354+1391.700564i +x_0 = E_inc +RE_000 = 6.8150115457E-01 +RE_001 = 5.4898546933E-01 + progress = 0.194447 +RE_002 = 2.7347324237E-01 + progress = 0.501857 +RE_003 = 2.1679357674E-01 + progress = 0.207259 +RE_004 = 2.0384029773E-01 + progress = 0.059749 +RE_005 = 1.2080013799E-01 + progress = 0.407379 +RE_006 = 5.2356616325E-02 + progress = 0.566585 +RE_007 = 4.3522257425E-02 + progress = 0.168734 +RE_008 = 4.0114429969E-02 + progress = 0.078301 +RE_009 = 1.6469020698E-02 + progress = 0.589449 +RE_010 = 5.7588203799E-03 + progress = 0.650324 +RE_011 = 5.3724647446E-03 + progress = 0.067089 +RE_012 = 5.6712589854E-03 - progress =-0.055616 +RE_013 = 3.8019357642E-03 + progress = 0.329613 +RE_014 = 1.0529859586E-03 + progress = 0.723040 +RE_015 = 4.5216863286E-04 + progress = 0.570584 +RE_016 = 2.8845972489E-04 + progress = 0.362053 +RE_017 = 2.2270283806E-04 + progress = 0.227959 +RE_018 = 1.6636603143E-04 + progress = 0.252969 +RE_019 = 9.3561137842E-05 + progress = 0.437619 +RE_020 = 4.8781478787E-05 + progress = 0.478614 +RE_021 = 2.9016549985E-05 + progress = 0.405173 +RE_022 = 3.3567831953E-05 - progress =-0.156851 +RE_023 = 1.2875413916E-05 + progress = 0.616436 +RE_024 = 3.7172613335E-06 + progress = 0.711290 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 24 +Total number of matrix-vector products: 25 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0234 +--Everything below is processor times-- +Total time: 0.0214 + Initialization time: 0.0137 + init interaction: 0.0000 + init Dmatrix: 0.0020 + FFT setup: 0.0111 + make particle: 0.0001 + Internal fields: 0.0070 + one solution: 0.0070 + matvec products: 0.0063 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0002 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.61/CrossSec-Y new file mode 100644 index 00000000..276bc204 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.61/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.034562758e-25 +Qext = 1.721010546e-29 +Cabs = 2.742564225e-25 +Qabs = 1.555407593e-29 +Cenh = 3.0345627581E-25 +Crad = 2.9199853274E-26 + +EELS and Cathodoluminescence + +Peels = 4.7400181389E-04 +Pcl = 4.5610470176E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.61/log new file mode 100644 index 00000000..04b67880 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.61/log @@ -0,0 +1,87 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.61 -grid 7 -lambda 268.9462004850569 -m 1.38 1.37 ' +lambda: 268.9462005 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 1.38+1.37i +Dipoles/lambda: 12.5508 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.750232785 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:1572.865775+1447.537846i +x_0 = E_inc +RE_000 = 7.1239266403E-01 +RE_001 = 5.8802559280E-01 + progress = 0.174577 +RE_002 = 3.0475205059E-01 + progress = 0.481737 +RE_003 = 2.4736898534E-01 + progress = 0.188294 +RE_004 = 2.3805833519E-01 + progress = 0.037639 +RE_005 = 1.3284698305E-01 + progress = 0.441956 +RE_006 = 6.0637737564E-02 + progress = 0.543552 +RE_007 = 4.9211746228E-02 + progress = 0.188430 +RE_008 = 4.8401033617E-02 + progress = 0.016474 +RE_009 = 1.8861133308E-02 + progress = 0.610315 +RE_010 = 7.3907016635E-03 + progress = 0.608152 +RE_011 = 6.8006140545E-03 + progress = 0.079842 +RE_012 = 6.8243486474E-03 - progress =-0.003490 +RE_013 = 4.7575159900E-03 + progress = 0.302862 +RE_014 = 1.5178515206E-03 + progress = 0.680957 +RE_015 = 7.0866558859E-04 + progress = 0.533113 +RE_016 = 5.3805271662E-04 + progress = 0.240752 +RE_017 = 4.2970035834E-04 + progress = 0.201379 +RE_018 = 4.0393055697E-04 + progress = 0.059972 +RE_019 = 1.9463824634E-04 + progress = 0.518139 +RE_020 = 9.2028711038E-05 + progress = 0.527181 +RE_021 = 6.7823720172E-05 + progress = 0.263016 +RE_022 = 7.1481397842E-05 - progress =-0.053929 +RE_023 = 1.8371478256E-05 + progress = 0.742989 +RE_024 = 5.8087213657E-06 + progress = 0.683819 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 24 +Total number of matrix-vector products: 25 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0222 +--Everything below is processor times-- +Total time: 0.0215 + Initialization time: 0.0137 + init interaction: 0.0000 + init Dmatrix: 0.0019 + FFT setup: 0.0112 + make particle: 0.0001 + Internal fields: 0.0071 + one solution: 0.0071 + matvec products: 0.0064 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.74/CrossSec-Y new file mode 100644 index 00000000..40258bfd --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.96245047e-25 +Qext = 1.680113054e-29 +Cabs = 2.685059292e-25 +Qabs = 1.522794461e-29 +Cenh = 2.9624504701E-25 +Crad = 2.7739117826E-26 + +EELS and Cathodoluminescence + +Peels = 4.5004667946E-04 +Pcl = 4.2140444186E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.74/log new file mode 100644 index 00000000..fa686fd2 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.74/log @@ -0,0 +1,87 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.74 -grid 7 -lambda 261.57003886837816 -m 1.35 1.39 ' +lambda: 261.5700389 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 1.35+1.39i +Dipoles/lambda: 12.2066 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.79958859 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:1594.630338+1497.731892i +x_0 = E_inc +RE_000 = 7.3651776540E-01 +RE_001 = 6.2101300316E-01 + progress = 0.156825 +RE_002 = 3.3500161111E-01 + progress = 0.460556 +RE_003 = 2.7799289536E-01 + progress = 0.170174 +RE_004 = 2.7359605695E-01 + progress = 0.015816 +RE_005 = 1.3959339797E-01 + progress = 0.489783 +RE_006 = 6.7077576547E-02 + progress = 0.519479 +RE_007 = 5.2545947220E-02 + progress = 0.216639 +RE_008 = 5.4471930109E-02 - progress =-0.036653 +RE_009 = 2.0088735577E-02 + progress = 0.631209 +RE_010 = 8.8361106377E-03 + progress = 0.560146 +RE_011 = 8.0487346217E-03 + progress = 0.089109 +RE_012 = 7.6414906314E-03 + progress = 0.050597 +RE_013 = 5.6369279959E-03 + progress = 0.262326 +RE_014 = 2.1640769489E-03 + progress = 0.616089 +RE_015 = 1.0705457213E-03 + progress = 0.505311 +RE_016 = 9.4405799428E-04 + progress = 0.118153 +RE_017 = 6.8721354617E-04 + progress = 0.272064 +RE_018 = 6.3437675512E-04 + progress = 0.076886 +RE_019 = 5.4406626886E-04 + progress = 0.142361 +RE_020 = 1.9653755011E-04 + progress = 0.638762 +RE_021 = 2.0490320185E-04 - progress =-0.042565 +RE_022 = 2.2264661765E-04 - progress =-0.086594 +RE_023 = 2.1662939207E-05 + progress = 0.902703 +RE_024 = 8.2188564069E-06 + progress = 0.620603 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 24 +Total number of matrix-vector products: 25 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0217 +--Everything below is processor times-- +Total time: 0.0212 + Initialization time: 0.0126 + init interaction: 0.0000 + init Dmatrix: 0.0020 + FFT setup: 0.0099 + make particle: 0.0001 + Internal fields: 0.0072 + one solution: 0.0072 + matvec products: 0.0065 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0009 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.86/CrossSec-Y new file mode 100644 index 00000000..7187e8bd --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.86/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.868566799e-25 +Qext = 1.62686822e-29 +Cabs = 2.60811378e-25 +Qabs = 1.479155872e-29 +Cenh = 2.8685667987E-25 +Crad = 2.6045301885E-26 + +EELS and Cathodoluminescence + +Peels = 4.2502404837E-04 +Pcl = 3.8590280182E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.86/log new file mode 100644 index 00000000..a01af0ee --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.86/log @@ -0,0 +1,88 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.86 -grid 7 -lambda 255.11151939014658 -m 1.33 1.39 ' +lambda: 255.1115194 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 1.33+1.39i +Dipoles/lambda: 11.9052 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.845147795 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:1589.614164+1528.698714i +x_0 = E_inc +RE_000 = 7.4916055460E-01 +RE_001 = 6.4151182186E-01 + progress = 0.143692 +RE_002 = 3.5909263475E-01 + progress = 0.440240 +RE_003 = 3.0307410448E-01 + progress = 0.156000 +RE_004 = 3.0361109265E-01 - progress =-0.001772 +RE_005 = 1.3994822904E-01 + progress = 0.539054 +RE_006 = 7.0446421405E-02 + progress = 0.496625 +RE_007 = 5.2990530505E-02 + progress = 0.247790 +RE_008 = 5.7032561266E-02 - progress =-0.076278 +RE_009 = 2.0154680238E-02 + progress = 0.646611 +RE_010 = 9.8196295858E-03 + progress = 0.512787 +RE_011 = 8.9528682234E-03 + progress = 0.088268 +RE_012 = 8.0931438415E-03 + progress = 0.096028 +RE_013 = 6.3217966900E-03 + progress = 0.218870 +RE_014 = 2.7886301435E-03 + progress = 0.558886 +RE_015 = 1.3940716549E-03 + progress = 0.500087 +RE_016 = 1.2983879735E-03 + progress = 0.068636 +RE_017 = 8.3978253698E-04 + progress = 0.353211 +RE_018 = 6.8648545131E-04 + progress = 0.182544 +RE_019 = 4.8311896181E-04 + progress = 0.296243 +RE_020 = 2.2736774849E-04 + progress = 0.529375 +RE_021 = 2.3076001653E-04 - progress =-0.014920 +RE_022 = 2.2435927664E-04 + progress = 0.027738 +RE_023 = 2.1920686508E-05 + progress = 0.902297 +RE_024 = 1.0516838329E-05 + progress = 0.520232 +RE_025 = 9.5551100120E-06 + progress = 0.091447 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 25 +Total number of matrix-vector products: 26 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0271 +--Everything below is processor times-- +Total time: 0.0263 + Initialization time: 0.0182 + init interaction: 0.0000 + init Dmatrix: 0.0037 + FFT setup: 0.0125 + make particle: 0.0002 + Internal fields: 0.0074 + one solution: 0.0074 + matvec products: 0.0067 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0002 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.98/CrossSec-Y new file mode 100644 index 00000000..c56a79de --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.98/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.778240927e-25 +Qext = 1.575641144e-29 +Cabs = 2.533622776e-25 +Qabs = 1.436909323e-29 +Cenh = 2.7782409269E-25 +Crad = 2.4461815132E-26 + +EELS and Cathodoluminescence + +Peels = 4.0172176983E-04 +Pcl = 3.5370739712E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.98/log new file mode 100644 index 00000000..5b695a20 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.98/log @@ -0,0 +1,91 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.98 -grid 7 -lambda 248.96425386267316 -m 1.31 1.39 ' +lambda: 248.9642539 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 1.31+1.39i +Dipoles/lambda: 11.6183 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.890707 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:1584.567744+1560.576i +x_0 = E_inc +RE_000 = 7.6203621235E-01 +RE_001 = 6.6216868641E-01 + progress = 0.131054 +RE_002 = 3.8817512021E-01 + progress = 0.413782 +RE_003 = 3.3235791944E-01 + progress = 0.143794 +RE_004 = 3.3822244998E-01 - progress =-0.017645 +RE_005 = 1.4006420355E-01 + progress = 0.585881 +RE_006 = 7.4519871653E-02 + progress = 0.467959 +RE_007 = 5.3557646418E-02 + progress = 0.281297 +RE_008 = 5.9165778918E-02 - progress =-0.104712 +RE_009 = 2.0783736693E-02 + progress = 0.648720 +RE_010 = 1.1396422108E-02 + progress = 0.451666 +RE_011 = 1.0468984916E-02 + progress = 0.081380 +RE_012 = 9.0073480468E-03 + progress = 0.139616 +RE_013 = 7.6224904694E-03 + progress = 0.153748 +RE_014 = 3.7144317185E-03 + progress = 0.512701 +RE_015 = 1.7994588134E-03 + progress = 0.515549 +RE_016 = 1.5916542534E-03 + progress = 0.115482 +RE_017 = 9.4994588644E-04 + progress = 0.403171 +RE_018 = 7.3892485827E-04 + progress = 0.222140 +RE_019 = 5.4620082841E-04 + progress = 0.260817 +RE_020 = 2.8244375584E-04 + progress = 0.482894 +RE_021 = 2.7066344976E-04 + progress = 0.041709 +RE_022 = 2.2433446475E-04 + progress = 0.171168 +RE_023 = 2.3779060784E-05 + progress = 0.894002 +RE_024 = 1.4633105624E-05 + progress = 0.384622 +RE_025 = 1.1666016109E-05 + progress = 0.202766 +RE_026 = 1.0905432625E-05 + progress = 0.065197 +RE_027 = 1.1222094326E-05 - progress =-0.029037 +RE_028 = 7.3313677193E-06 + progress = 0.346702 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 28 +Total number of matrix-vector products: 29 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0249 +--Everything below is processor times-- +Total time: 0.0243 + Initialization time: 0.0128 + init interaction: 0.0000 + init Dmatrix: 0.0019 + FFT setup: 0.0103 + make particle: 0.0001 + Internal fields: 0.0107 + one solution: 0.0107 + matvec products: 0.0092 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0004 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/5.11/CrossSec-Y new file mode 100644 index 00000000..baf0c79b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/5.11/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.658554333e-25 +Qext = 1.507762538e-29 +Cabs = 2.431653879e-25 +Qabs = 1.379079065e-29 +Cenh = 2.6585543327E-25 +Crad = 2.2690045417E-26 + +EELS and Cathodoluminescence + +Peels = 3.7463594637E-04 +Pcl = 3.1974169320E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/5.11/log new file mode 100644 index 00000000..d30f09b6 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/7/5.11/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/5.11 -grid 7 -lambda 242.63052529082435 -m 1.3 1.38 ' +lambda: 242.6305253 +shape: sphere; diameter:150 +box dimensions: 7x7x7 +refractive index: 1.3+1.38i +Dipoles/lambda: 11.3228 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 179 +Volume-equivalent size parameter: 1.940062805 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 14x14x14 +Memory usage for MatVec matrices: 0.1 MB +Total memory usage: 0.2 MB + +here we go, calc Y + +CoupleConstant:1565.624895+1574.207961i +x_0 = E_inc +RE_000 = 7.6762848162E-01 +RE_001 = 6.7544697130E-01 + progress = 0.120086 +RE_002 = 4.1832855602E-01 + progress = 0.380664 +RE_003 = 3.6136873491E-01 + progress = 0.136160 +RE_004 = 3.7202734378E-01 - progress =-0.029495 +RE_005 = 1.3682410397E-01 + progress = 0.632220 +RE_006 = 7.7290355977E-02 + progress = 0.435112 +RE_007 = 5.2522287162E-02 + progress = 0.320455 +RE_008 = 5.8622552370E-02 - progress =-0.116146 +RE_009 = 2.1443072991E-02 + progress = 0.634218 +RE_010 = 1.3770915590E-02 + progress = 0.357792 +RE_011 = 1.2672514914E-02 + progress = 0.079762 +RE_012 = 1.0153403878E-02 + progress = 0.198785 +RE_013 = 9.4180174560E-03 + progress = 0.072428 +RE_014 = 4.8643940160E-03 + progress = 0.483501 +RE_015 = 2.3625120380E-03 + progress = 0.514326 +RE_016 = 1.6888614554E-03 + progress = 0.285142 +RE_017 = 1.0036832299E-03 + progress = 0.405704 +RE_018 = 7.5008012706E-04 + progress = 0.252672 +RE_019 = 5.3196587644E-04 + progress = 0.290788 +RE_020 = 3.6946471416E-04 + progress = 0.305473 +RE_021 = 3.3329267413E-04 + progress = 0.097904 +RE_022 = 1.8699597483E-04 + progress = 0.438944 +RE_023 = 2.4193056280E-05 + progress = 0.870623 +RE_024 = 1.8279153799E-05 + progress = 0.244446 +RE_025 = 1.3280222218E-05 + progress = 0.273477 +RE_026 = 1.0371899528E-05 + progress = 0.218997 +RE_027 = 9.7727990797E-06 + progress = 0.057762 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0244 +--Everything below is processor times-- +Total time: 0.0240 + Initialization time: 0.0156 + init interaction: 0.0000 + init Dmatrix: 0.0019 + FFT setup: 0.0130 + make particle: 0.0001 + Internal fields: 0.0078 + one solution: 0.0078 + matvec products: 0.0070 + incident beam: 0.0002 + init solver: 0.0003 + one iteration: 0.0003 + matvec products: 0.0002 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.0/CrossSec-Y new file mode 100644 index 00000000..59d06db9 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.0/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.208921093e-24 +Qext = 6.645575409e-29 +Cabs = 8.114195313e-25 +Qabs = 4.460464552e-29 +Cenh = 1.2089210934E-24 +Crad = 3.9750156210E-25 + +EELS and Cathodoluminescence + +Peels = 2.9017601080E-03 +Pcl = 9.5411866175E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.0/log new file mode 100644 index 00000000..2b7434a1 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.0/log @@ -0,0 +1,477 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.0 -grid 8 -lambda 413.2806614120375 -m 0.05 2.28 ' +lambda: 413.2806614 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 0.05+2.28i +Dipoles/lambda: 22.0416 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.156891235 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:3043.408777+104.8528326i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 7.7735344634E-01 + progress = 0.222647 +RE_002 = 7.6782097841E-01 + progress = 0.012263 +RE_003 = 7.8398225965E-01 - progress =-0.021048 +RE_004 = 7.8001704694E-01 -+ progress = 0.005058 +RE_005 = 7.5787600103E-01 + progress = 0.028385 +RE_006 = 7.0650015454E-01 + progress = 0.067789 +RE_007 = 6.8056190861E-01 + progress = 0.036714 +RE_008 = 4.9620303623E-01 + progress = 0.270892 +RE_009 = 4.8057234584E-01 + progress = 0.031501 +RE_010 = 4.3476800040E-01 + progress = 0.095312 +RE_011 = 3.9954594866E-01 + progress = 0.081013 +RE_012 = 4.0026143793E-01 - progress =-0.001791 +RE_013 = 4.0071586424E-01 - progress =-0.001135 +RE_014 = 3.9284078698E-01 + progress = 0.019653 +RE_015 = 3.8457094796E-01 + progress = 0.021051 +RE_016 = 3.8330585566E-01 + progress = 0.003290 +RE_017 = 3.8358414767E-01 - progress =-0.000726 +RE_018 = 3.8370271909E-01 - progress =-0.000309 +RE_019 = 3.8402453181E-01 - progress =-0.000839 +RE_020 = 3.8389184617E-01 -+ progress = 0.000346 +RE_021 = 3.6441023519E-01 + progress = 0.050748 +RE_022 = 3.5119062090E-01 + progress = 0.036277 +RE_023 = 3.3940594210E-01 + progress = 0.033556 +RE_024 = 3.3037095357E-01 + progress = 0.026620 +RE_025 = 3.2783348205E-01 + progress = 0.007681 +RE_026 = 3.2179052313E-01 + progress = 0.018433 +RE_027 = 3.2246260699E-01 - progress =-0.002089 +RE_028 = 3.2229065444E-01 -+ progress = 0.000533 +RE_029 = 3.1567653505E-01 + progress = 0.020522 +RE_030 = 3.1463080756E-01 + progress = 0.003313 +RE_031 = 3.0767888933E-01 + progress = 0.022095 +RE_032 = 3.0534606567E-01 + progress = 0.007582 +RE_033 = 2.9156456806E-01 + progress = 0.045134 +RE_034 = 2.8061187193E-01 + progress = 0.037565 +RE_035 = 2.8027443435E-01 + progress = 0.001203 +RE_036 = 2.8135134517E-01 - progress =-0.003842 +RE_037 = 2.8307756681E-01 - progress =-0.006135 +RE_038 = 2.8291659762E-01 -+ progress = 0.000569 +RE_039 = 2.8458730515E-01 - progress =-0.005905 +RE_040 = 2.8656753194E-01 - progress =-0.006958 +RE_041 = 2.8809132415E-01 - progress =-0.005317 +RE_042 = 2.9006276489E-01 - progress =-0.006843 +RE_043 = 2.9106253831E-01 - progress =-0.003447 +RE_044 = 2.9111819692E-01 - progress =-0.000191 +RE_045 = 2.9315647776E-01 - progress =-0.007002 +RE_046 = 2.9302886406E-01 -+ progress = 0.000435 +RE_047 = 2.9438211219E-01 - progress =-0.004618 +RE_048 = 2.9470473241E-01 - progress =-0.001096 +RE_049 = 2.9469712359E-01 -+ progress = 0.000026 +RE_050 = 2.9495354316E-01 - progress =-0.000870 +RE_051 = 2.9497987596E-01 - progress =-0.000089 +RE_052 = 2.9442697199E-01 -+ progress = 0.001874 +RE_053 = 2.9410811724E-01 -+ progress = 0.001083 +RE_054 = 2.9394499947E-01 -+ progress = 0.000555 +RE_055 = 2.9374528218E-01 -+ progress = 0.000679 +RE_056 = 2.9365127464E-01 -+ progress = 0.000320 +RE_057 = 2.9376421006E-01 - progress =-0.000385 +RE_058 = 2.9396678924E-01 - progress =-0.000690 +RE_059 = 2.9392223059E-01 -+ progress = 0.000152 +RE_060 = 2.9382693931E-01 -+ progress = 0.000324 +RE_061 = 2.9312268064E-01 -+ progress = 0.002397 +RE_062 = 2.9229019055E-01 -+ progress = 0.002840 +RE_063 = 2.9132237011E-01 -+ progress = 0.003311 +RE_064 = 2.9053343875E-01 -+ progress = 0.002708 +RE_065 = 2.8903909494E-01 -+ progress = 0.005143 +RE_066 = 2.8808016808E-01 -+ progress = 0.003318 +RE_067 = 2.8608909707E-01 -+ progress = 0.006912 +RE_068 = 2.8563851149E-01 -+ progress = 0.001575 +RE_069 = 2.8499851453E-01 -+ progress = 0.002241 +RE_070 = 2.8336618976E-01 -+ progress = 0.005727 +RE_071 = 2.7858409722E-01 + progress = 0.016876 +RE_072 = 2.7769444707E-01 + progress = 0.003193 +RE_073 = 2.7757725477E-01 + progress = 0.000422 +RE_074 = 2.7451913165E-01 + progress = 0.011017 +RE_075 = 2.7357120403E-01 + progress = 0.003453 +RE_076 = 2.7339218649E-01 + progress = 0.000654 +RE_077 = 2.7258824341E-01 + progress = 0.002941 +RE_078 = 2.7220730209E-01 + progress = 0.001397 +RE_079 = 2.7067658456E-01 + progress = 0.005623 +RE_080 = 2.6964713075E-01 + progress = 0.003803 +RE_081 = 2.6570533285E-01 + progress = 0.014618 +RE_082 = 2.6228538698E-01 + progress = 0.012871 +RE_083 = 2.5853022879E-01 + progress = 0.014317 +RE_084 = 2.5525207679E-01 + progress = 0.012680 +RE_085 = 2.5344160851E-01 + progress = 0.007093 +RE_086 = 2.5100869068E-01 + progress = 0.009600 +RE_087 = 2.4934086765E-01 + progress = 0.006644 +RE_088 = 2.4895089376E-01 + progress = 0.001564 +RE_089 = 2.4862933007E-01 + progress = 0.001292 +RE_090 = 2.4724762665E-01 + progress = 0.005557 +RE_091 = 2.4495092284E-01 + progress = 0.009289 +RE_092 = 2.4145296113E-01 + progress = 0.014280 +RE_093 = 2.3533534563E-01 + progress = 0.025337 +RE_094 = 2.3530556727E-01 + progress = 0.000127 +RE_095 = 2.3468084647E-01 + progress = 0.002655 +RE_096 = 2.2902522649E-01 + progress = 0.024099 +RE_097 = 2.1616325689E-01 + progress = 0.056160 +RE_098 = 2.1381986905E-01 + progress = 0.010841 +RE_099 = 2.1061097053E-01 + progress = 0.015007 +RE_100 = 2.0925775723E-01 + progress = 0.006425 +RE_101 = 2.0451815115E-01 + progress = 0.022650 +RE_102 = 1.9861684606E-01 + progress = 0.028855 +RE_103 = 1.8662963720E-01 + progress = 0.060353 +RE_104 = 1.8017814131E-01 + progress = 0.034568 +RE_105 = 1.6882324253E-01 + progress = 0.063020 +RE_106 = 1.6109436562E-01 + progress = 0.045781 +RE_107 = 1.5265976019E-01 + progress = 0.052358 +RE_108 = 1.5311440782E-01 - progress =-0.002978 +RE_109 = 1.5277147327E-01 -+ progress = 0.002240 +RE_110 = 1.5066083993E-01 + progress = 0.013816 +RE_111 = 1.4858305502E-01 + progress = 0.013791 +RE_112 = 1.4730985900E-01 + progress = 0.008569 +RE_113 = 1.4695919843E-01 + progress = 0.002380 +RE_114 = 1.4625141219E-01 + progress = 0.004816 +RE_115 = 1.4304798910E-01 + progress = 0.021904 +RE_116 = 1.4005504300E-01 + progress = 0.020923 +RE_117 = 1.3090100543E-01 + progress = 0.065360 +RE_118 = 1.3020197019E-01 + progress = 0.005340 +RE_119 = 1.2877108975E-01 + progress = 0.010990 +RE_120 = 1.2838450952E-01 + progress = 0.003002 +RE_121 = 1.2771888592E-01 + progress = 0.005185 +RE_122 = 1.2635018481E-01 + progress = 0.010717 +RE_123 = 1.2590981108E-01 + progress = 0.003485 +RE_124 = 1.2506664010E-01 + progress = 0.006697 +RE_125 = 1.2489719478E-01 + progress = 0.001355 +RE_126 = 1.2461439497E-01 + progress = 0.002264 +RE_127 = 1.2201227496E-01 + progress = 0.020881 +RE_128 = 1.2129727414E-01 + progress = 0.005860 +RE_129 = 1.1801915400E-01 + progress = 0.027026 +RE_130 = 1.1538027182E-01 + progress = 0.022360 +RE_131 = 1.1408509837E-01 + progress = 0.011225 +RE_132 = 1.1220971367E-01 + progress = 0.016438 +RE_133 = 1.1254929631E-01 - progress =-0.003026 +RE_134 = 1.1240096505E-01 -+ progress = 0.001318 +RE_135 = 1.1214036492E-01 + progress = 0.002318 +RE_136 = 1.1163925933E-01 + progress = 0.004469 +RE_137 = 1.1006826465E-01 + progress = 0.014072 +RE_138 = 1.0923195548E-01 + progress = 0.007598 +RE_139 = 1.0899849114E-01 + progress = 0.002137 +RE_140 = 1.0888689264E-01 + progress = 0.001024 +RE_141 = 1.0882191891E-01 + progress = 0.000597 +RE_142 = 1.0911202618E-01 - progress =-0.002666 +RE_143 = 1.0902183606E-01 -+ progress = 0.000827 +RE_144 = 1.0907270320E-01 - progress =-0.000467 +RE_145 = 1.0874914683E-01 + progress = 0.002966 +RE_146 = 1.0867958581E-01 + progress = 0.000640 +RE_147 = 1.0839528863E-01 + progress = 0.002616 +RE_148 = 1.0744694884E-01 + progress = 0.008749 +RE_149 = 1.0452423315E-01 + progress = 0.027201 +RE_150 = 1.0391018224E-01 + progress = 0.005875 +RE_151 = 9.9396981254E-02 + progress = 0.043434 +RE_152 = 9.4512674136E-02 + progress = 0.049139 +RE_153 = 8.9539664080E-02 + progress = 0.052617 +RE_154 = 8.6835977010E-02 + progress = 0.030195 +RE_155 = 8.2668864966E-02 + progress = 0.047988 +RE_156 = 7.0795387012E-02 + progress = 0.143627 +RE_157 = 6.6182418798E-02 + progress = 0.065159 +RE_158 = 6.5991551662E-02 + progress = 0.002884 +RE_159 = 6.3554983021E-02 + progress = 0.036922 +RE_160 = 6.0991609370E-02 + progress = 0.040333 +RE_161 = 5.8196283512E-02 + progress = 0.045831 +RE_162 = 5.5110344521E-02 + progress = 0.053026 +RE_163 = 5.3849413907E-02 + progress = 0.022880 +RE_164 = 5.0796960114E-02 + progress = 0.056685 +RE_165 = 4.6476744748E-02 + progress = 0.085049 +RE_166 = 4.4642505559E-02 + progress = 0.039466 +RE_167 = 4.3674905557E-02 + progress = 0.021674 +RE_168 = 4.3177734952E-02 + progress = 0.011383 +RE_169 = 4.1760638360E-02 + progress = 0.032820 +RE_170 = 4.0738179173E-02 + progress = 0.024484 +RE_171 = 3.9445790875E-02 + progress = 0.031724 +RE_172 = 3.9486868739E-02 - progress =-0.001041 +RE_173 = 3.9026740478E-02 + progress = 0.011653 +RE_174 = 3.8286091155E-02 + progress = 0.018978 +RE_175 = 3.7827649409E-02 + progress = 0.011974 +RE_176 = 3.7532041397E-02 + progress = 0.007815 +RE_177 = 3.7437706329E-02 + progress = 0.002513 +RE_178 = 3.7421324888E-02 + progress = 0.000438 +RE_179 = 3.7143258121E-02 + progress = 0.007431 +RE_180 = 3.7026737356E-02 + progress = 0.003137 +RE_181 = 3.7242500820E-02 - progress =-0.005827 +RE_182 = 3.6786060407E-02 + progress = 0.012256 +RE_183 = 3.6819763876E-02 - progress =-0.000916 +RE_184 = 3.6780674728E-02 + progress = 0.001062 +RE_185 = 3.6864891681E-02 - progress =-0.002290 +RE_186 = 3.5995384365E-02 + progress = 0.023586 +RE_187 = 3.5857396293E-02 + progress = 0.003833 +RE_188 = 3.5596179255E-02 + progress = 0.007285 +RE_189 = 3.5520207941E-02 + progress = 0.002134 +RE_190 = 3.5611556902E-02 - progress =-0.002572 +RE_191 = 3.5809070234E-02 - progress =-0.005546 +RE_192 = 3.6108904515E-02 - progress =-0.008373 +RE_193 = 3.6072020333E-02 -+ progress = 0.001021 +RE_194 = 3.6276323291E-02 - progress =-0.005664 +RE_195 = 3.5958322907E-02 -+ progress = 0.008766 +RE_196 = 3.5370829565E-02 + progress = 0.016338 +RE_197 = 3.4862092810E-02 + progress = 0.014383 +RE_198 = 3.4226094269E-02 + progress = 0.018243 +RE_199 = 3.4335531187E-02 - progress =-0.003197 +RE_200 = 3.3887282057E-02 + progress = 0.013055 +RE_201 = 3.3422378965E-02 + progress = 0.013719 +RE_202 = 3.3010906626E-02 + progress = 0.012311 +RE_203 = 3.1563231999E-02 + progress = 0.043854 +RE_204 = 3.1197123255E-02 + progress = 0.011599 +RE_205 = 3.1127120558E-02 + progress = 0.002244 +RE_206 = 3.1209451992E-02 - progress =-0.002645 +RE_207 = 3.1209881727E-02 - progress =-0.000014 +RE_208 = 3.0707815805E-02 + progress = 0.016087 +RE_209 = 3.0109634345E-02 + progress = 0.019480 +RE_210 = 2.9310003452E-02 + progress = 0.026557 +RE_211 = 2.8545366094E-02 + progress = 0.026088 +RE_212 = 2.8104323346E-02 + progress = 0.015451 +RE_213 = 2.7720350361E-02 + progress = 0.013662 +RE_214 = 2.7385756139E-02 + progress = 0.012070 +RE_215 = 2.7181010319E-02 + progress = 0.007476 +RE_216 = 2.7051960242E-02 + progress = 0.004748 +RE_217 = 2.6911350747E-02 + progress = 0.005198 +RE_218 = 2.6689573524E-02 + progress = 0.008241 +RE_219 = 2.6567501560E-02 + progress = 0.004574 +RE_220 = 2.6286865300E-02 + progress = 0.010563 +RE_221 = 2.6214180686E-02 + progress = 0.002765 +RE_222 = 2.6235478202E-02 - progress =-0.000812 +RE_223 = 2.6129540350E-02 + progress = 0.004038 +RE_224 = 2.6019027010E-02 + progress = 0.004229 +RE_225 = 2.5698181239E-02 + progress = 0.012331 +RE_226 = 2.5223723223E-02 + progress = 0.018463 +RE_227 = 2.4933070631E-02 + progress = 0.011523 +RE_228 = 2.4664986060E-02 + progress = 0.010752 +RE_229 = 2.4640829989E-02 + progress = 0.000979 +RE_230 = 2.4300025881E-02 + progress = 0.013831 +RE_231 = 2.3499349231E-02 + progress = 0.032950 +RE_232 = 2.3030860700E-02 + progress = 0.019936 +RE_233 = 2.2560732895E-02 + progress = 0.020413 +RE_234 = 2.1957067948E-02 + progress = 0.026757 +RE_235 = 2.1773686109E-02 + progress = 0.008352 +RE_236 = 2.1629795759E-02 + progress = 0.006608 +RE_237 = 2.1458142484E-02 + progress = 0.007936 +RE_238 = 2.1258463661E-02 + progress = 0.009306 +RE_239 = 2.1024364031E-02 + progress = 0.011012 +RE_240 = 2.0891200491E-02 + progress = 0.006334 +RE_241 = 2.0757701077E-02 + progress = 0.006390 +RE_242 = 1.9669885339E-02 + progress = 0.052405 +RE_243 = 1.9679515876E-02 - progress =-0.000490 +RE_244 = 1.9493275766E-02 + progress = 0.009464 +RE_245 = 1.8560018669E-02 + progress = 0.047876 +RE_246 = 1.8521995922E-02 + progress = 0.002049 +RE_247 = 1.8108234684E-02 + progress = 0.022339 +RE_248 = 1.7706566663E-02 + progress = 0.022182 +RE_249 = 1.7335521428E-02 + progress = 0.020955 +RE_250 = 1.6393670378E-02 + progress = 0.054331 +RE_251 = 1.6279948184E-02 + progress = 0.006937 +RE_252 = 1.5603444429E-02 + progress = 0.041554 +RE_253 = 1.4769232916E-02 + progress = 0.053463 +RE_254 = 1.3836260194E-02 + progress = 0.063170 +RE_255 = 1.2950396160E-02 + progress = 0.064025 +RE_256 = 1.2654273410E-02 + progress = 0.022866 +RE_257 = 1.2381571926E-02 + progress = 0.021550 +RE_258 = 1.2028705806E-02 + progress = 0.028499 +RE_259 = 1.1817028969E-02 + progress = 0.017598 +RE_260 = 1.1747165753E-02 + progress = 0.005912 +RE_261 = 1.1380915470E-02 + progress = 0.031178 +RE_262 = 1.0938311376E-02 + progress = 0.038890 +RE_263 = 1.0760768920E-02 + progress = 0.016231 +RE_264 = 1.0227363976E-02 + progress = 0.049569 +RE_265 = 1.0099026891E-02 + progress = 0.012548 +RE_266 = 9.9352072431E-03 + progress = 0.016221 +RE_267 = 9.7413268750E-03 + progress = 0.019514 +RE_268 = 9.1305567828E-03 + progress = 0.062699 +RE_269 = 9.0778625127E-03 + progress = 0.005771 +RE_270 = 9.0689048806E-03 + progress = 0.000987 +RE_271 = 8.9169512855E-03 + progress = 0.016755 +RE_272 = 8.7371118975E-03 + progress = 0.020168 +RE_273 = 8.6633076457E-03 + progress = 0.008447 +RE_274 = 8.5051513399E-03 + progress = 0.018256 +RE_275 = 8.2804073564E-03 + progress = 0.026424 +RE_276 = 8.1568839093E-03 + progress = 0.014918 +RE_277 = 8.1021087618E-03 + progress = 0.006715 +RE_278 = 8.0458313567E-03 + progress = 0.006946 +RE_279 = 8.0245203635E-03 + progress = 0.002649 +RE_280 = 8.0061155091E-03 + progress = 0.002294 +RE_281 = 8.0120909559E-03 - progress =-0.000746 +RE_282 = 8.0044330080E-03 + progress = 0.000956 +RE_283 = 7.9936117765E-03 + progress = 0.001352 +RE_284 = 7.9645956106E-03 + progress = 0.003630 +RE_285 = 7.8982566423E-03 + progress = 0.008329 +RE_286 = 7.8671021441E-03 + progress = 0.003944 +RE_287 = 7.8509366514E-03 + progress = 0.002055 +RE_288 = 7.7770297561E-03 + progress = 0.009414 +RE_289 = 7.5035678367E-03 + progress = 0.035163 +RE_290 = 7.3017304198E-03 + progress = 0.026899 +RE_291 = 7.1537688538E-03 + progress = 0.020264 +RE_292 = 6.7393355630E-03 + progress = 0.057932 +RE_293 = 6.4423424980E-03 + progress = 0.044069 +RE_294 = 6.2116506383E-03 + progress = 0.035809 +RE_295 = 6.0275910543E-03 + progress = 0.029631 +RE_296 = 5.8506591550E-03 + progress = 0.029354 +RE_297 = 5.7771478408E-03 + progress = 0.012565 +RE_298 = 5.6949465137E-03 + progress = 0.014229 +RE_299 = 5.6529246946E-03 + progress = 0.007379 +RE_300 = 5.6861392228E-03 - progress =-0.005876 +RE_301 = 5.6911008467E-03 - progress =-0.000873 +RE_302 = 5.6939573791E-03 - progress =-0.000502 +RE_303 = 5.6967327154E-03 - progress =-0.000487 +RE_304 = 5.7030698548E-03 - progress =-0.001112 +RE_305 = 5.7047009742E-03 - progress =-0.000286 +RE_306 = 5.7047515063E-03 - progress =-0.000009 +RE_307 = 5.7007024916E-03 -+ progress = 0.000710 +RE_308 = 5.6962260716E-03 -+ progress = 0.000785 +RE_309 = 5.6959133114E-03 -+ progress = 0.000055 +RE_310 = 5.7072759035E-03 - progress =-0.001995 +RE_311 = 5.7053932908E-03 -+ progress = 0.000330 +RE_312 = 5.7033501304E-03 -+ progress = 0.000358 +RE_313 = 5.7044924530E-03 - progress =-0.000200 +RE_314 = 5.7067468818E-03 - progress =-0.000395 +RE_315 = 5.7205045297E-03 - progress =-0.002411 +RE_316 = 5.7250893516E-03 - progress =-0.000801 +RE_317 = 5.7239740714E-03 -+ progress = 0.000195 +RE_318 = 5.7205748506E-03 -+ progress = 0.000594 +RE_319 = 5.7298411700E-03 - progress =-0.001620 +RE_320 = 5.7407914210E-03 - progress =-0.001911 +RE_321 = 5.7285115126E-03 -+ progress = 0.002139 +RE_322 = 5.7248476883E-03 -+ progress = 0.000640 +RE_323 = 5.7241921864E-03 -+ progress = 0.000115 +RE_324 = 5.7152093526E-03 -+ progress = 0.001569 +RE_325 = 5.7175423415E-03 - progress =-0.000408 +RE_326 = 5.7117001286E-03 -+ progress = 0.001022 +RE_327 = 5.7070132701E-03 -+ progress = 0.000821 +RE_328 = 5.7063095324E-03 -+ progress = 0.000123 +RE_329 = 5.6707007924E-03 -+ progress = 0.006240 +RE_330 = 5.6147741345E-03 + progress = 0.009862 +RE_331 = 5.5885103940E-03 + progress = 0.004678 +RE_332 = 5.5371806920E-03 + progress = 0.009185 +RE_333 = 5.3184848852E-03 + progress = 0.039496 +RE_334 = 5.3032057094E-03 + progress = 0.002873 +RE_335 = 5.1612599664E-03 + progress = 0.026766 +RE_336 = 5.0626833498E-03 + progress = 0.019099 +RE_337 = 4.4720114810E-03 + progress = 0.116672 +RE_338 = 4.2056121077E-03 + progress = 0.059570 +RE_339 = 2.9392250437E-03 + progress = 0.301118 +RE_340 = 2.9179958574E-03 + progress = 0.007223 +RE_341 = 2.6968840899E-03 + progress = 0.075775 +RE_342 = 2.0187001888E-03 + progress = 0.251469 +RE_343 = 1.9972871769E-03 + progress = 0.010607 +RE_344 = 1.7485814443E-03 + progress = 0.124522 +RE_345 = 1.7666280318E-03 - progress =-0.010321 +RE_346 = 1.6109126325E-03 + progress = 0.088143 +RE_347 = 1.4964357772E-03 + progress = 0.071063 +RE_348 = 1.4588507730E-03 + progress = 0.025116 +RE_349 = 1.3089107286E-03 + progress = 0.102780 +RE_350 = 1.3245820484E-03 - progress =-0.011973 +RE_351 = 1.2804116152E-03 + progress = 0.033347 +RE_352 = 1.2184834642E-03 + progress = 0.048366 +RE_353 = 1.1612906488E-03 + progress = 0.046938 +RE_354 = 1.1404171683E-03 + progress = 0.017974 +RE_355 = 1.1001160601E-03 + progress = 0.035339 +RE_356 = 1.0162045409E-03 + progress = 0.076275 +RE_357 = 9.7594093797E-04 + progress = 0.039622 +RE_358 = 9.7206622891E-04 + progress = 0.003970 +RE_359 = 9.3102352874E-04 + progress = 0.042222 +RE_360 = 9.1411030549E-04 + progress = 0.018166 +RE_361 = 9.1008912610E-04 + progress = 0.004399 +RE_362 = 9.0980923755E-04 + progress = 0.000308 +RE_363 = 9.1039083765E-04 - progress =-0.000639 +RE_364 = 9.1713485236E-04 - progress =-0.007408 +RE_365 = 9.2175066448E-04 - progress =-0.005033 +RE_366 = 9.2222596467E-04 - progress =-0.000516 +RE_367 = 9.2391139410E-04 - progress =-0.001828 +RE_368 = 9.0218722831E-04 + progress = 0.023513 +RE_369 = 8.8372644905E-04 + progress = 0.020462 +RE_370 = 8.7910664784E-04 + progress = 0.005228 +RE_371 = 8.6844887400E-04 + progress = 0.012123 +RE_372 = 8.3424893912E-04 + progress = 0.039380 +RE_373 = 8.2882021249E-04 + progress = 0.006507 +RE_374 = 8.2250327287E-04 + progress = 0.007622 +RE_375 = 8.1745719257E-04 + progress = 0.006135 +RE_376 = 8.0944598442E-04 + progress = 0.009800 +RE_377 = 8.0420741806E-04 + progress = 0.006472 +RE_378 = 7.9115258316E-04 + progress = 0.016233 +RE_379 = 7.8082027731E-04 + progress = 0.013060 +RE_380 = 7.7180128649E-04 + progress = 0.011551 +RE_381 = 7.3491142384E-04 + progress = 0.047797 +RE_382 = 5.1050051625E-04 + progress = 0.305358 +RE_383 = 2.6583072485E-04 + progress = 0.479274 +RE_384 = 2.3935046093E-04 + progress = 0.099613 +RE_385 = 2.2350329959E-04 + progress = 0.066209 +RE_386 = 1.7538911832E-04 + progress = 0.215273 +RE_387 = 1.6045849912E-04 + progress = 0.085129 +RE_388 = 1.4698215316E-04 + progress = 0.083986 +RE_389 = 1.3906836517E-04 + progress = 0.053842 +RE_390 = 1.3556822311E-04 + progress = 0.025168 +RE_391 = 1.3387124092E-04 + progress = 0.012518 +RE_392 = 1.3361000715E-04 + progress = 0.001951 +RE_393 = 1.3293775954E-04 + progress = 0.005031 +RE_394 = 1.3010515541E-04 + progress = 0.021308 +RE_395 = 1.2425821823E-04 + progress = 0.044940 +RE_396 = 1.1345408191E-04 + progress = 0.086949 +RE_397 = 1.0851532749E-04 + progress = 0.043531 +RE_398 = 1.0243230018E-04 + progress = 0.056057 +RE_399 = 8.2487086565E-05 + progress = 0.194716 +RE_400 = 7.5465297408E-05 + progress = 0.085126 +RE_401 = 7.2134400257E-05 + progress = 0.044138 +RE_402 = 7.1877991725E-05 + progress = 0.003555 +RE_403 = 7.1450834690E-05 + progress = 0.005943 +RE_404 = 7.1340622067E-05 + progress = 0.001542 +RE_405 = 6.7436197445E-05 + progress = 0.054729 +RE_406 = 6.4851972920E-05 + progress = 0.038321 +RE_407 = 6.2338683368E-05 + progress = 0.038754 +RE_408 = 5.7982683331E-05 + progress = 0.069876 +RE_409 = 5.1923464847E-05 + progress = 0.104500 +RE_410 = 4.8298569465E-05 + progress = 0.069812 +RE_411 = 4.7136994447E-05 + progress = 0.024050 +RE_412 = 4.4994500320E-05 + progress = 0.045452 +RE_413 = 2.5576432559E-05 + progress = 0.431565 +RE_414 = 9.1507312179E-06 + progress = 0.642220 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 414 +Total number of matrix-vector products: 414 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1614 +--Everything below is processor times-- +Total time: 0.1583 + Initialization time: 0.0143 + init interaction: 0.0000 + init Dmatrix: 0.0020 + FFT setup: 0.0116 + make particle: 0.0001 + Internal fields: 0.1435 + one solution: 0.1435 + matvec products: 0.1339 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0002 + matvec products: 0.0002 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.12/CrossSec-Y new file mode 100644 index 00000000..c806718e --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.180544673e-24 +Qext = 1.198669966e-28 +Cabs = 1.678071921e-24 +Qabs = 9.224550346e-29 +Cenh = 2.1805446734E-24 +Crad = 5.0247275285E-25 + +EELS and Cathodoluminescence + +Peels = 5.0326322926E-03 +Pcl = 1.1596921783E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.12/log new file mode 100644 index 00000000..7206f56d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.12/log @@ -0,0 +1,468 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.12 -grid 8 -lambda 397.38525135772835 -m 0.05 2.07 ' +lambda: 397.3852514 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 0.05+2.07i +Dipoles/lambda: 21.1939 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.203166884 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:3625.249022+186.0654143i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.2488321308E-01 + progress = 0.175117 +RE_002 = 8.0449546808E-01 + progress = 0.024716 +RE_003 = 8.2311410169E-01 - progress =-0.023143 +RE_004 = 8.2880715074E-01 - progress =-0.006916 +RE_005 = 8.1911882804E-01 -+ progress = 0.011689 +RE_006 = 7.9056246879E-01 + progress = 0.034862 +RE_007 = 7.5506874209E-01 + progress = 0.044897 +RE_008 = 5.9011391183E-01 + progress = 0.218463 +RE_009 = 5.7477599241E-01 + progress = 0.025991 +RE_010 = 4.9501614987E-01 + progress = 0.138767 +RE_011 = 4.5263504457E-01 + progress = 0.085616 +RE_012 = 4.4928802653E-01 + progress = 0.007395 +RE_013 = 4.5122095052E-01 - progress =-0.004302 +RE_014 = 4.3632360222E-01 + progress = 0.033016 +RE_015 = 4.3026110010E-01 + progress = 0.013895 +RE_016 = 4.2242661946E-01 + progress = 0.018209 +RE_017 = 4.2046448972E-01 + progress = 0.004645 +RE_018 = 4.1609670938E-01 + progress = 0.010388 +RE_019 = 4.1544897646E-01 + progress = 0.001557 +RE_020 = 4.1338102562E-01 + progress = 0.004978 +RE_021 = 4.0305526189E-01 + progress = 0.024979 +RE_022 = 3.9561902735E-01 + progress = 0.018450 +RE_023 = 3.9268965573E-01 + progress = 0.007405 +RE_024 = 3.9314905289E-01 - progress =-0.001170 +RE_025 = 3.9259227402E-01 + progress = 0.001416 +RE_026 = 3.9259356855E-01 - progress =-0.000003 +RE_027 = 3.9170223593E-01 + progress = 0.002270 +RE_028 = 3.9042644094E-01 + progress = 0.003257 +RE_029 = 3.8376053762E-01 + progress = 0.017073 +RE_030 = 3.8236158436E-01 + progress = 0.003645 +RE_031 = 3.7775089429E-01 + progress = 0.012058 +RE_032 = 3.7641421649E-01 + progress = 0.003539 +RE_033 = 3.7678913673E-01 - progress =-0.000996 +RE_034 = 3.7681763660E-01 - progress =-0.000076 +RE_035 = 3.7880529948E-01 - progress =-0.005275 +RE_036 = 3.8207312784E-01 - progress =-0.008627 +RE_037 = 3.8273176856E-01 - progress =-0.001724 +RE_038 = 3.8356550167E-01 - progress =-0.002178 +RE_039 = 3.8498941827E-01 - progress =-0.003712 +RE_040 = 3.8467534734E-01 -+ progress = 0.000816 +RE_041 = 3.8432313999E-01 -+ progress = 0.000916 +RE_042 = 3.8531912302E-01 - progress =-0.002592 +RE_043 = 3.8598078555E-01 - progress =-0.001717 +RE_044 = 3.8557998836E-01 -+ progress = 0.001038 +RE_045 = 3.8437814660E-01 -+ progress = 0.003117 +RE_046 = 3.8455508858E-01 - progress =-0.000460 +RE_047 = 3.8342369092E-01 -+ progress = 0.002942 +RE_048 = 3.8276835303E-01 -+ progress = 0.001709 +RE_049 = 3.8247172035E-01 -+ progress = 0.000775 +RE_050 = 3.8229882572E-01 -+ progress = 0.000452 +RE_051 = 3.8189127814E-01 -+ progress = 0.001066 +RE_052 = 3.8169802907E-01 -+ progress = 0.000506 +RE_053 = 3.8154640454E-01 -+ progress = 0.000397 +RE_054 = 3.8223962026E-01 - progress =-0.001817 +RE_055 = 3.8231302321E-01 - progress =-0.000192 +RE_056 = 3.8148148899E-01 -+ progress = 0.002175 +RE_057 = 3.8167604676E-01 - progress =-0.000510 +RE_058 = 3.8174193630E-01 - progress =-0.000173 +RE_059 = 3.8161655416E-01 -+ progress = 0.000328 +RE_060 = 3.8165746139E-01 - progress =-0.000107 +RE_061 = 3.7880086841E-01 -+ progress = 0.007485 +RE_062 = 3.7768177533E-01 -+ progress = 0.002954 +RE_063 = 3.7516097467E-01 + progress = 0.006674 +RE_064 = 3.7174491068E-01 + progress = 0.009106 +RE_065 = 3.6221140594E-01 + progress = 0.025645 +RE_066 = 3.6206836400E-01 + progress = 0.000395 +RE_067 = 3.5298367075E-01 + progress = 0.025091 +RE_068 = 3.5281240477E-01 + progress = 0.000485 +RE_069 = 3.4429515644E-01 + progress = 0.024141 +RE_070 = 3.3623617791E-01 + progress = 0.023407 +RE_071 = 3.1885981296E-01 + progress = 0.051679 +RE_072 = 3.1791894368E-01 + progress = 0.002951 +RE_073 = 3.1095036741E-01 + progress = 0.021919 +RE_074 = 3.0811651000E-01 + progress = 0.009114 +RE_075 = 3.0913349994E-01 - progress =-0.003301 +RE_076 = 3.0842959886E-01 -+ progress = 0.002277 +RE_077 = 3.0376079210E-01 + progress = 0.015137 +RE_078 = 2.8998674732E-01 + progress = 0.045345 +RE_079 = 2.7883663055E-01 + progress = 0.038450 +RE_080 = 2.6164245492E-01 + progress = 0.061664 +RE_081 = 2.4646517647E-01 + progress = 0.058008 +RE_082 = 2.3089951640E-01 + progress = 0.063156 +RE_083 = 2.2401172905E-01 + progress = 0.029830 +RE_084 = 2.0985027262E-01 + progress = 0.063217 +RE_085 = 2.0355530274E-01 + progress = 0.029997 +RE_086 = 1.9602989487E-01 + progress = 0.036970 +RE_087 = 1.8750459169E-01 + progress = 0.043490 +RE_088 = 1.8717053988E-01 + progress = 0.001782 +RE_089 = 1.8685963171E-01 + progress = 0.001661 +RE_090 = 1.8519092394E-01 + progress = 0.008930 +RE_091 = 1.8385292137E-01 + progress = 0.007225 +RE_092 = 1.8291340913E-01 + progress = 0.005110 +RE_093 = 1.7750151102E-01 + progress = 0.029587 +RE_094 = 1.7655132664E-01 + progress = 0.005353 +RE_095 = 1.7556746040E-01 + progress = 0.005573 +RE_096 = 1.6670016176E-01 + progress = 0.050507 +RE_097 = 1.5839039102E-01 + progress = 0.049849 +RE_098 = 1.5744017917E-01 + progress = 0.005999 +RE_099 = 1.5219931579E-01 + progress = 0.033288 +RE_100 = 1.4979513830E-01 + progress = 0.015796 +RE_101 = 1.4462802700E-01 + progress = 0.034495 +RE_102 = 1.3578635613E-01 + progress = 0.061134 +RE_103 = 1.3638045103E-01 - progress =-0.004375 +RE_104 = 1.3663297672E-01 - progress =-0.001852 +RE_105 = 1.3734765803E-01 - progress =-0.005231 +RE_106 = 1.3855396591E-01 - progress =-0.008783 +RE_107 = 1.3706967803E-01 -+ progress = 0.010713 +RE_108 = 1.3772316237E-01 - progress =-0.004768 +RE_109 = 1.3730327597E-01 -+ progress = 0.003049 +RE_110 = 1.3728494923E-01 -+ progress = 0.000133 +RE_111 = 1.3852546581E-01 - progress =-0.009036 +RE_112 = 1.3973900078E-01 - progress =-0.008760 +RE_113 = 1.4066597202E-01 - progress =-0.006634 +RE_114 = 1.4192008625E-01 - progress =-0.008916 +RE_115 = 1.4390901389E-01 - progress =-0.014014 +RE_116 = 1.4439487589E-01 - progress =-0.003376 +RE_117 = 1.4142244188E-01 -+ progress = 0.020585 +RE_118 = 1.3735177200E-01 -+ progress = 0.028784 +RE_119 = 1.3405218643E-01 + progress = 0.024023 +RE_120 = 1.3256193539E-01 + progress = 0.011117 +RE_121 = 1.3095405837E-01 + progress = 0.012129 +RE_122 = 1.2852110099E-01 + progress = 0.018579 +RE_123 = 1.2636136279E-01 + progress = 0.016805 +RE_124 = 1.2599599289E-01 + progress = 0.002891 +RE_125 = 1.2017182894E-01 + progress = 0.046225 +RE_126 = 1.1750911546E-01 + progress = 0.022158 +RE_127 = 1.1612623815E-01 + progress = 0.011768 +RE_128 = 1.1617909924E-01 - progress =-0.000455 +RE_129 = 1.1630265104E-01 - progress =-0.001063 +RE_130 = 1.1111211414E-01 + progress = 0.044630 +RE_131 = 1.0839669898E-01 + progress = 0.024439 +RE_132 = 1.0784373330E-01 + progress = 0.005101 +RE_133 = 1.0566291041E-01 + progress = 0.020222 +RE_134 = 1.0455785583E-01 + progress = 0.010458 +RE_135 = 1.0374647172E-01 + progress = 0.007760 +RE_136 = 1.0170411348E-01 + progress = 0.019686 +RE_137 = 1.0106779743E-01 + progress = 0.006257 +RE_138 = 1.0120403692E-01 - progress =-0.001348 +RE_139 = 9.9506873722E-02 + progress = 0.016770 +RE_140 = 9.9583220770E-02 - progress =-0.000767 +RE_141 = 9.8949280002E-02 + progress = 0.006366 +RE_142 = 9.8624876149E-02 + progress = 0.003278 +RE_143 = 9.8645045575E-02 - progress =-0.000205 +RE_144 = 9.8476594588E-02 + progress = 0.001708 +RE_145 = 9.6440911175E-02 + progress = 0.020672 +RE_146 = 9.3526112379E-02 + progress = 0.030224 +RE_147 = 9.1918290707E-02 + progress = 0.017191 +RE_148 = 8.7484430690E-02 + progress = 0.048237 +RE_149 = 8.0934820275E-02 + progress = 0.074866 +RE_150 = 7.7908592208E-02 + progress = 0.037391 +RE_151 = 6.7289057661E-02 + progress = 0.136308 +RE_152 = 6.0894748979E-02 + progress = 0.095027 +RE_153 = 5.5316407531E-02 + progress = 0.091606 +RE_154 = 5.2947850181E-02 + progress = 0.042818 +RE_155 = 4.8050766893E-02 + progress = 0.092489 +RE_156 = 4.4771235590E-02 + progress = 0.068251 +RE_157 = 4.2818442616E-02 + progress = 0.043617 +RE_158 = 4.1437260953E-02 + progress = 0.032257 +RE_159 = 4.1400172476E-02 + progress = 0.000895 +RE_160 = 3.9925816244E-02 + progress = 0.035612 +RE_161 = 3.7009618742E-02 + progress = 0.073040 +RE_162 = 3.6041489595E-02 + progress = 0.026159 +RE_163 = 3.5782872911E-02 + progress = 0.007176 +RE_164 = 3.5519511333E-02 + progress = 0.007360 +RE_165 = 3.5257142850E-02 + progress = 0.007387 +RE_166 = 3.5262933369E-02 - progress =-0.000164 +RE_167 = 3.4469792575E-02 + progress = 0.022492 +RE_168 = 3.3653852665E-02 + progress = 0.023671 +RE_169 = 3.3104933765E-02 + progress = 0.016311 +RE_170 = 3.3083387276E-02 + progress = 0.000651 +RE_171 = 3.3049081486E-02 + progress = 0.001037 +RE_172 = 3.2969024860E-02 + progress = 0.002422 +RE_173 = 3.2963986607E-02 + progress = 0.000153 +RE_174 = 3.2986600380E-02 - progress =-0.000686 +RE_175 = 3.3020604436E-02 - progress =-0.001031 +RE_176 = 3.3083686583E-02 - progress =-0.001910 +RE_177 = 3.3138128298E-02 - progress =-0.001646 +RE_178 = 3.3067026024E-02 -+ progress = 0.002146 +RE_179 = 3.3142835317E-02 - progress =-0.002293 +RE_180 = 3.3277701465E-02 - progress =-0.004069 +RE_181 = 3.3453090237E-02 - progress =-0.005270 +RE_182 = 3.3679400916E-02 - progress =-0.006765 +RE_183 = 3.3782255619E-02 - progress =-0.003054 +RE_184 = 3.3925818272E-02 - progress =-0.004250 +RE_185 = 3.4037636865E-02 - progress =-0.003296 +RE_186 = 3.4153277174E-02 - progress =-0.003397 +RE_187 = 3.4243081303E-02 - progress =-0.002629 +RE_188 = 3.4284348114E-02 - progress =-0.001205 +RE_189 = 3.4379504092E-02 - progress =-0.002775 +RE_190 = 3.4407713693E-02 - progress =-0.000821 +RE_191 = 3.4391331907E-02 -+ progress = 0.000476 +RE_192 = 3.4385789229E-02 -+ progress = 0.000161 +RE_193 = 3.4321623418E-02 -+ progress = 0.001866 +RE_194 = 3.4234535759E-02 -+ progress = 0.002537 +RE_195 = 3.4194531768E-02 -+ progress = 0.001169 +RE_196 = 3.4118728237E-02 -+ progress = 0.002217 +RE_197 = 3.4100991698E-02 -+ progress = 0.000520 +RE_198 = 3.4012080703E-02 -+ progress = 0.002607 +RE_199 = 3.3872901527E-02 -+ progress = 0.004092 +RE_200 = 3.3873021867E-02 - progress =-0.000004 +RE_201 = 3.3254384132E-02 -+ progress = 0.018263 +RE_202 = 3.2872753131E-02 + progress = 0.011476 +RE_203 = 3.2852407753E-02 + progress = 0.000619 +RE_204 = 3.1234206009E-02 + progress = 0.049257 +RE_205 = 3.1190859841E-02 + progress = 0.001388 +RE_206 = 3.0255492989E-02 + progress = 0.029988 +RE_207 = 2.9949094070E-02 + progress = 0.010127 +RE_208 = 2.9764015544E-02 + progress = 0.006180 +RE_209 = 2.9731610953E-02 + progress = 0.001089 +RE_210 = 2.8719659947E-02 + progress = 0.034036 +RE_211 = 2.8458407451E-02 + progress = 0.009097 +RE_212 = 2.7847838512E-02 + progress = 0.021455 +RE_213 = 2.7267796441E-02 + progress = 0.020829 +RE_214 = 2.6966778418E-02 + progress = 0.011039 +RE_215 = 2.6822827158E-02 + progress = 0.005338 +RE_216 = 2.6742518283E-02 + progress = 0.002994 +RE_217 = 2.6639180571E-02 + progress = 0.003864 +RE_218 = 2.6522860308E-02 + progress = 0.004367 +RE_219 = 2.6514259320E-02 + progress = 0.000324 +RE_220 = 2.6011713197E-02 + progress = 0.018954 +RE_221 = 2.5656567219E-02 + progress = 0.013653 +RE_222 = 2.5228007130E-02 + progress = 0.016704 +RE_223 = 2.1193525252E-02 + progress = 0.159921 +RE_224 = 1.8748521464E-02 + progress = 0.115366 +RE_225 = 1.7435176109E-02 + progress = 0.070051 +RE_226 = 1.6724208443E-02 + progress = 0.040778 +RE_227 = 1.5677359146E-02 + progress = 0.062595 +RE_228 = 1.5078092453E-02 + progress = 0.038225 +RE_229 = 1.4798083895E-02 + progress = 0.018571 +RE_230 = 1.4603731176E-02 + progress = 0.013134 +RE_231 = 1.4684172121E-02 - progress =-0.005508 +RE_232 = 1.4330977777E-02 + progress = 0.024053 +RE_233 = 1.4046369701E-02 + progress = 0.019860 +RE_234 = 1.3705090302E-02 + progress = 0.024297 +RE_235 = 1.3661128021E-02 + progress = 0.003208 +RE_236 = 1.3614334952E-02 + progress = 0.003425 +RE_237 = 1.3515656097E-02 + progress = 0.007248 +RE_238 = 1.3062830383E-02 + progress = 0.033504 +RE_239 = 1.2662962596E-02 + progress = 0.030611 +RE_240 = 1.2498753761E-02 + progress = 0.012968 +RE_241 = 1.2233219716E-02 + progress = 0.021245 +RE_242 = 1.2230991619E-02 + progress = 0.000182 +RE_243 = 1.2220595302E-02 + progress = 0.000850 +RE_244 = 1.2097032153E-02 + progress = 0.010111 +RE_245 = 1.2001294007E-02 + progress = 0.007914 +RE_246 = 1.1749608180E-02 + progress = 0.020972 +RE_247 = 1.1646486297E-02 + progress = 0.008777 +RE_248 = 1.1431099328E-02 + progress = 0.018494 +RE_249 = 1.1097375723E-02 + progress = 0.029194 +RE_250 = 1.0379433736E-02 + progress = 0.064695 +RE_251 = 1.0298082392E-02 + progress = 0.007838 +RE_252 = 9.9682165551E-03 + progress = 0.032032 +RE_253 = 9.9696791764E-03 - progress =-0.000147 +RE_254 = 9.5891745161E-03 + progress = 0.038166 +RE_255 = 9.5507552671E-03 + progress = 0.004007 +RE_256 = 9.1472277248E-03 + progress = 0.042251 +RE_257 = 9.1723379145E-03 - progress =-0.002745 +RE_258 = 9.1624584950E-03 -+ progress = 0.001077 +RE_259 = 9.1780188181E-03 - progress =-0.001698 +RE_260 = 8.8713167783E-03 + progress = 0.033417 +RE_261 = 8.4586026049E-03 + progress = 0.046522 +RE_262 = 8.0743308647E-03 + progress = 0.045430 +RE_263 = 7.8801924909E-03 + progress = 0.024044 +RE_264 = 7.4572624057E-03 + progress = 0.053670 +RE_265 = 7.1812079358E-03 + progress = 0.037018 +RE_266 = 7.0843575250E-03 + progress = 0.013487 +RE_267 = 6.9996499431E-03 + progress = 0.011957 +RE_268 = 6.6979550694E-03 + progress = 0.043101 +RE_269 = 6.2610881640E-03 + progress = 0.065224 +RE_270 = 6.2347365358E-03 + progress = 0.004209 +RE_271 = 6.0288270061E-03 + progress = 0.033026 +RE_272 = 5.9728726486E-03 + progress = 0.009281 +RE_273 = 5.9802250210E-03 - progress =-0.001231 +RE_274 = 5.7670395801E-03 + progress = 0.035648 +RE_275 = 5.8006822506E-03 - progress =-0.005834 +RE_276 = 5.5880994750E-03 + progress = 0.036648 +RE_277 = 5.5905107274E-03 - progress =-0.000431 +RE_278 = 5.4315061914E-03 + progress = 0.028442 +RE_279 = 5.3798981235E-03 + progress = 0.009502 +RE_280 = 5.3418401796E-03 + progress = 0.007074 +RE_281 = 5.2802249744E-03 + progress = 0.011534 +RE_282 = 5.2981777238E-03 - progress =-0.003400 +RE_283 = 5.3315692259E-03 - progress =-0.006302 +RE_284 = 5.3117696689E-03 -+ progress = 0.003714 +RE_285 = 5.2985048070E-03 -+ progress = 0.002497 +RE_286 = 5.2998651111E-03 - progress =-0.000257 +RE_287 = 5.2198864093E-03 + progress = 0.015091 +RE_288 = 5.1916917073E-03 + progress = 0.005401 +RE_289 = 5.1666147513E-03 + progress = 0.004830 +RE_290 = 5.0329061808E-03 + progress = 0.025879 +RE_291 = 4.9244686847E-03 + progress = 0.021546 +RE_292 = 4.9240832310E-03 + progress = 0.000078 +RE_293 = 4.8242184303E-03 + progress = 0.020281 +RE_294 = 4.7207621293E-03 + progress = 0.021445 +RE_295 = 4.6386044875E-03 + progress = 0.017403 +RE_296 = 4.1785006063E-03 + progress = 0.099190 +RE_297 = 4.0066011786E-03 + progress = 0.041139 +RE_298 = 3.9787405514E-03 + progress = 0.006954 +RE_299 = 3.9370288817E-03 + progress = 0.010484 +RE_300 = 3.7600581311E-03 + progress = 0.044950 +RE_301 = 3.7011810867E-03 + progress = 0.015659 +RE_302 = 3.6818303186E-03 + progress = 0.005228 +RE_303 = 3.2861258291E-03 + progress = 0.107475 +RE_304 = 3.1677096217E-03 + progress = 0.036035 +RE_305 = 3.1222996315E-03 + progress = 0.014335 +RE_306 = 3.0903349917E-03 + progress = 0.010238 +RE_307 = 3.0731370569E-03 + progress = 0.005565 +RE_308 = 3.0764990382E-03 - progress =-0.001094 +RE_309 = 2.8777322046E-03 + progress = 0.064608 +RE_310 = 2.8268146500E-03 + progress = 0.017694 +RE_311 = 2.7385988319E-03 + progress = 0.031207 +RE_312 = 2.7232458259E-03 + progress = 0.005606 +RE_313 = 2.7221328612E-03 + progress = 0.000409 +RE_314 = 2.7170758334E-03 + progress = 0.001858 +RE_315 = 2.7051991229E-03 + progress = 0.004371 +RE_316 = 2.6959686950E-03 + progress = 0.003412 +RE_317 = 2.6224737229E-03 + progress = 0.027261 +RE_318 = 2.5802168647E-03 + progress = 0.016113 +RE_319 = 2.5687197496E-03 + progress = 0.004456 +RE_320 = 2.5693305346E-03 - progress =-0.000238 +RE_321 = 2.5478500232E-03 + progress = 0.008360 +RE_322 = 2.5224922144E-03 + progress = 0.009953 +RE_323 = 2.3893331530E-03 + progress = 0.052789 +RE_324 = 2.1275378116E-03 + progress = 0.109568 +RE_325 = 2.0265481882E-03 + progress = 0.047468 +RE_326 = 1.8658097207E-03 + progress = 0.079316 +RE_327 = 1.7873887970E-03 + progress = 0.042031 +RE_328 = 1.7786255420E-03 + progress = 0.004903 +RE_329 = 1.7047339559E-03 + progress = 0.041544 +RE_330 = 1.6558844857E-03 + progress = 0.028655 +RE_331 = 1.5934745861E-03 + progress = 0.037690 +RE_332 = 1.5895328388E-03 + progress = 0.002474 +RE_333 = 1.5610490451E-03 + progress = 0.017920 +RE_334 = 1.5468251750E-03 + progress = 0.009112 +RE_335 = 1.5087882322E-03 + progress = 0.024590 +RE_336 = 1.4938132898E-03 + progress = 0.009925 +RE_337 = 1.4628799674E-03 + progress = 0.020708 +RE_338 = 1.4390154485E-03 + progress = 0.016313 +RE_339 = 1.3996689060E-03 + progress = 0.027343 +RE_340 = 1.3547610787E-03 + progress = 0.032085 +RE_341 = 1.2793404396E-03 + progress = 0.055671 +RE_342 = 1.2499100526E-03 + progress = 0.023004 +RE_343 = 1.1845177153E-03 + progress = 0.052318 +RE_344 = 1.1623059464E-03 + progress = 0.018752 +RE_345 = 1.1500844349E-03 + progress = 0.010515 +RE_346 = 1.0591778694E-03 + progress = 0.079043 +RE_347 = 1.0451699873E-03 + progress = 0.013225 +RE_348 = 9.0909953599E-04 + progress = 0.130190 +RE_349 = 7.0344962460E-04 + progress = 0.226213 +RE_350 = 6.9538501130E-04 + progress = 0.011464 +RE_351 = 6.4707153835E-04 + progress = 0.069477 +RE_352 = 6.1781759213E-04 + progress = 0.045210 +RE_353 = 6.1658830971E-04 + progress = 0.001990 +RE_354 = 6.0087060003E-04 + progress = 0.025491 +RE_355 = 4.9531792427E-04 + progress = 0.175666 +RE_356 = 4.8442052404E-04 + progress = 0.022001 +RE_357 = 4.5709375314E-04 + progress = 0.056411 +RE_358 = 4.1566212402E-04 + progress = 0.090641 +RE_359 = 3.8604894336E-04 + progress = 0.071243 +RE_360 = 3.7016631170E-04 + progress = 0.041141 +RE_361 = 3.5424690884E-04 + progress = 0.043006 +RE_362 = 3.3280388256E-04 + progress = 0.060531 +RE_363 = 3.0181671555E-04 + progress = 0.093109 +RE_364 = 2.9682121206E-04 + progress = 0.016551 +RE_365 = 2.8306065023E-04 + progress = 0.046360 +RE_366 = 2.6602984454E-04 + progress = 0.060167 +RE_367 = 2.5260746665E-04 + progress = 0.050454 +RE_368 = 2.2456501332E-04 + progress = 0.111012 +RE_369 = 1.8923018795E-04 + progress = 0.157348 +RE_370 = 1.7709844450E-04 + progress = 0.064111 +RE_371 = 1.6346131617E-04 + progress = 0.077003 +RE_372 = 1.4896699755E-04 + progress = 0.088671 +RE_373 = 1.4402279449E-04 + progress = 0.033190 +RE_374 = 9.1919293724E-05 + progress = 0.361773 +RE_375 = 8.8157501587E-05 + progress = 0.040925 +RE_376 = 8.1803279279E-05 + progress = 0.072078 +RE_377 = 8.3764652050E-05 - progress =-0.023977 +RE_378 = 8.2611103847E-05 -+ progress = 0.013771 +RE_379 = 8.3815739552E-05 - progress =-0.014582 +RE_380 = 7.6378859148E-05 + progress = 0.088729 +RE_381 = 7.2675828632E-05 + progress = 0.048482 +RE_382 = 6.9941828734E-05 + progress = 0.037619 +RE_383 = 6.7416083327E-05 + progress = 0.036112 +RE_384 = 6.6682501063E-05 + progress = 0.010881 +RE_385 = 6.4036846653E-05 + progress = 0.039675 +RE_386 = 6.3674387589E-05 + progress = 0.005660 +RE_387 = 6.3610055570E-05 + progress = 0.001010 +RE_388 = 6.3727880874E-05 - progress =-0.001852 +RE_389 = 5.3694533454E-05 + progress = 0.157440 +RE_390 = 5.1457064366E-05 + progress = 0.041670 +RE_391 = 4.0343459917E-05 + progress = 0.215978 +RE_392 = 2.1283265842E-05 + progress = 0.472448 +RE_393 = 1.8549242338E-05 + progress = 0.128459 +RE_394 = 1.8380715995E-05 + progress = 0.009085 +RE_395 = 1.7786264591E-05 + progress = 0.032341 +RE_396 = 1.8100982084E-05 - progress =-0.017694 +RE_397 = 1.8290781658E-05 - progress =-0.010486 +RE_398 = 1.7826909499E-05 -+ progress = 0.025361 +RE_399 = 1.7661489902E-05 + progress = 0.009279 +RE_400 = 1.8050563938E-05 - progress =-0.022030 +RE_401 = 1.8353541731E-05 - progress =-0.016785 +RE_402 = 1.8387629016E-05 - progress =-0.001857 +RE_403 = 1.4852003732E-05 + progress = 0.192283 +RE_404 = 1.1921045358E-05 + progress = 0.197344 +RE_405 = 9.1607946962E-06 + progress = 0.231544 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 405 +Total number of matrix-vector products: 405 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1559 +--Everything below is processor times-- +Total time: 0.1533 + Initialization time: 0.0142 + init interaction: 0.0000 + init Dmatrix: 0.0020 + FFT setup: 0.0115 + make particle: 0.0001 + Internal fields: 0.1384 + one solution: 0.1384 + matvec products: 0.1293 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0004 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.25/CrossSec-Y new file mode 100644 index 00000000..d55e6baf --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.25/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 6.796847031e-25 +Qext = 3.736303364e-29 +Cabs = 5.407953773e-25 +Qabs = 2.972813098e-29 +Cenh = 6.7968470306E-25 +Crad = 1.3888932572E-25 + +EELS and Cathodoluminescence + +Peels = 1.5059444083E-03 +Pcl = 3.0773033805E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.25/log new file mode 100644 index 00000000..57ae5cd7 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.25/log @@ -0,0 +1,471 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.25 -grid 8 -lambda 381.4898413034192 -m 0.05 1.86 ' +lambda: 381.4898413 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 0.05+1.86i +Dipoles/lambda: 20.3461 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.253298837 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:4761.742511+406.9593358i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 8.7687768138E-01 + progress = 0.123122 +RE_002 = 8.4388605057E-01 + progress = 0.037624 +RE_003 = 8.6679637257E-01 - progress =-0.027149 +RE_004 = 8.8633669911E-01 - progress =-0.022543 +RE_005 = 8.9212553084E-01 - progress =-0.006531 +RE_006 = 8.7294697141E-01 -+ progress = 0.021498 +RE_007 = 8.4978932863E-01 -+ progress = 0.026528 +RE_008 = 7.4593178289E-01 + progress = 0.122216 +RE_009 = 7.3377329416E-01 + progress = 0.016300 +RE_010 = 6.4280030390E-01 + progress = 0.123980 +RE_011 = 6.1822158143E-01 + progress = 0.038237 +RE_012 = 5.7749919110E-01 + progress = 0.065870 +RE_013 = 5.5910182268E-01 + progress = 0.031857 +RE_014 = 5.3481616644E-01 + progress = 0.043437 +RE_015 = 5.2670231682E-01 + progress = 0.015171 +RE_016 = 5.2216819553E-01 + progress = 0.008609 +RE_017 = 5.1989885917E-01 + progress = 0.004346 +RE_018 = 5.0187480077E-01 + progress = 0.034668 +RE_019 = 4.9386248939E-01 + progress = 0.015965 +RE_020 = 4.8638359581E-01 + progress = 0.015144 +RE_021 = 4.5112213875E-01 + progress = 0.072497 +RE_022 = 4.3590783062E-01 + progress = 0.033725 +RE_023 = 4.3631501182E-01 - progress =-0.000934 +RE_024 = 4.3384092201E-01 + progress = 0.005670 +RE_025 = 4.3424013463E-01 - progress =-0.000920 +RE_026 = 4.3489088765E-01 - progress =-0.001499 +RE_027 = 4.3000615482E-01 + progress = 0.011232 +RE_028 = 4.2857067386E-01 + progress = 0.003338 +RE_029 = 4.1640579641E-01 + progress = 0.028385 +RE_030 = 4.1257040124E-01 + progress = 0.009211 +RE_031 = 3.9863387153E-01 + progress = 0.033780 +RE_032 = 3.9374090174E-01 + progress = 0.012274 +RE_033 = 3.9164740590E-01 + progress = 0.005317 +RE_034 = 3.9167128924E-01 - progress =-0.000061 +RE_035 = 3.9248818951E-01 - progress =-0.002086 +RE_036 = 3.9395641544E-01 - progress =-0.003741 +RE_037 = 3.9239676508E-01 -+ progress = 0.003959 +RE_038 = 3.8559198527E-01 + progress = 0.017342 +RE_039 = 3.8628166895E-01 - progress =-0.001789 +RE_040 = 3.7129817140E-01 + progress = 0.038789 +RE_041 = 3.4657916467E-01 + progress = 0.066575 +RE_042 = 3.3734880021E-01 + progress = 0.026633 +RE_043 = 3.2955822874E-01 + progress = 0.023094 +RE_044 = 3.2926184759E-01 + progress = 0.000899 +RE_045 = 3.2359173607E-01 + progress = 0.017221 +RE_046 = 3.2148050437E-01 + progress = 0.006524 +RE_047 = 3.0773952427E-01 + progress = 0.042743 +RE_048 = 3.0131671190E-01 + progress = 0.020871 +RE_049 = 2.9867820865E-01 + progress = 0.008757 +RE_050 = 2.9814864460E-01 + progress = 0.001773 +RE_051 = 2.9332780974E-01 + progress = 0.016169 +RE_052 = 2.8638076368E-01 + progress = 0.023684 +RE_053 = 2.8572259125E-01 + progress = 0.002298 +RE_054 = 2.8550536416E-01 + progress = 0.000760 +RE_055 = 2.8561837189E-01 - progress =-0.000396 +RE_056 = 2.8414219473E-01 + progress = 0.005168 +RE_057 = 2.8275677720E-01 + progress = 0.004876 +RE_058 = 2.8291913254E-01 - progress =-0.000574 +RE_059 = 2.8257160689E-01 + progress = 0.001228 +RE_060 = 2.7982479419E-01 + progress = 0.009721 +RE_061 = 2.6536204891E-01 + progress = 0.051685 +RE_062 = 2.6133291912E-01 + progress = 0.015184 +RE_063 = 2.5715161486E-01 + progress = 0.016000 +RE_064 = 2.3408015650E-01 + progress = 0.089719 +RE_065 = 2.1542887105E-01 + progress = 0.079679 +RE_066 = 2.1056079906E-01 + progress = 0.022597 +RE_067 = 2.0957235594E-01 + progress = 0.004694 +RE_068 = 2.0715129713E-01 + progress = 0.011552 +RE_069 = 2.0489868765E-01 + progress = 0.010874 +RE_070 = 2.0295449420E-01 + progress = 0.009489 +RE_071 = 1.8018045022E-01 + progress = 0.112213 +RE_072 = 1.8057263992E-01 - progress =-0.002177 +RE_073 = 1.8031547774E-01 -+ progress = 0.001424 +RE_074 = 1.7864294279E-01 + progress = 0.009276 +RE_075 = 1.7225471016E-01 + progress = 0.035760 +RE_076 = 1.7088687752E-01 + progress = 0.007941 +RE_077 = 1.6334536698E-01 + progress = 0.044132 +RE_078 = 1.5666137866E-01 + progress = 0.040919 +RE_079 = 1.5349146158E-01 + progress = 0.020234 +RE_080 = 1.5160813822E-01 + progress = 0.012270 +RE_081 = 1.5166430180E-01 - progress =-0.000370 +RE_082 = 1.5233813166E-01 - progress =-0.004443 +RE_083 = 1.5072646247E-01 + progress = 0.010580 +RE_084 = 1.5141456749E-01 - progress =-0.004565 +RE_085 = 1.4981138644E-01 + progress = 0.010588 +RE_086 = 1.4382742654E-01 + progress = 0.039943 +RE_087 = 1.4219168018E-01 + progress = 0.011373 +RE_088 = 1.4217232423E-01 + progress = 0.000136 +RE_089 = 1.3594323429E-01 + progress = 0.043814 +RE_090 = 1.1422134511E-01 + progress = 0.159786 +RE_091 = 1.0849817774E-01 + progress = 0.050106 +RE_092 = 1.0762085661E-01 + progress = 0.008086 +RE_093 = 7.0807717002E-02 + progress = 0.342063 +RE_094 = 6.5864741206E-02 + progress = 0.069808 +RE_095 = 5.5208097086E-02 + progress = 0.161796 +RE_096 = 5.3571369638E-02 + progress = 0.029647 +RE_097 = 5.4319442087E-02 - progress =-0.013964 +RE_098 = 5.2535967729E-02 + progress = 0.032833 +RE_099 = 5.2005290689E-02 + progress = 0.010101 +RE_100 = 5.0718629822E-02 + progress = 0.024741 +RE_101 = 5.0559897972E-02 + progress = 0.003130 +RE_102 = 5.0472662135E-02 + progress = 0.001725 +RE_103 = 5.0302238343E-02 + progress = 0.003377 +RE_104 = 5.0251731764E-02 + progress = 0.001004 +RE_105 = 4.9987163975E-02 + progress = 0.005265 +RE_106 = 4.9933782234E-02 + progress = 0.001068 +RE_107 = 4.9847285525E-02 + progress = 0.001732 +RE_108 = 4.9801466111E-02 + progress = 0.000919 +RE_109 = 4.9760170605E-02 + progress = 0.000829 +RE_110 = 4.9667927526E-02 + progress = 0.001854 +RE_111 = 4.9596303147E-02 + progress = 0.001442 +RE_112 = 4.9562343748E-02 + progress = 0.000685 +RE_113 = 4.9588366742E-02 - progress =-0.000525 +RE_114 = 4.9565923301E-02 -+ progress = 0.000453 +RE_115 = 4.9632559058E-02 - progress =-0.001344 +RE_116 = 4.9374407100E-02 + progress = 0.005201 +RE_117 = 4.9172301301E-02 + progress = 0.004093 +RE_118 = 4.8980473524E-02 + progress = 0.003901 +RE_119 = 4.8612380811E-02 + progress = 0.007515 +RE_120 = 4.8610738929E-02 + progress = 0.000034 +RE_121 = 4.8033530956E-02 + progress = 0.011874 +RE_122 = 4.7828614266E-02 + progress = 0.004266 +RE_123 = 4.7133479297E-02 + progress = 0.014534 +RE_124 = 4.7140618710E-02 - progress =-0.000151 +RE_125 = 4.6789603820E-02 + progress = 0.007446 +RE_126 = 4.6147906571E-02 + progress = 0.013715 +RE_127 = 4.6136056931E-02 + progress = 0.000257 +RE_128 = 4.5099356274E-02 + progress = 0.022471 +RE_129 = 4.4025798937E-02 + progress = 0.023804 +RE_130 = 4.3743189458E-02 + progress = 0.006419 +RE_131 = 4.2880749787E-02 + progress = 0.019716 +RE_132 = 4.2795795229E-02 + progress = 0.001981 +RE_133 = 4.1254299251E-02 + progress = 0.036020 +RE_134 = 4.0811665024E-02 + progress = 0.010729 +RE_135 = 3.9905172245E-02 + progress = 0.022212 +RE_136 = 3.9607986301E-02 + progress = 0.007447 +RE_137 = 3.7638031144E-02 + progress = 0.049736 +RE_138 = 3.6476718711E-02 + progress = 0.030855 +RE_139 = 3.5714354116E-02 + progress = 0.020900 +RE_140 = 3.3705547126E-02 + progress = 0.056246 +RE_141 = 3.2910385049E-02 + progress = 0.023591 +RE_142 = 3.2199246430E-02 + progress = 0.021608 +RE_143 = 3.2120036166E-02 + progress = 0.002460 +RE_144 = 3.1795487000E-02 + progress = 0.010104 +RE_145 = 3.1576929689E-02 + progress = 0.006874 +RE_146 = 3.1417520715E-02 + progress = 0.005048 +RE_147 = 3.1098845218E-02 + progress = 0.010143 +RE_148 = 3.0728434246E-02 + progress = 0.011911 +RE_149 = 3.0358155086E-02 + progress = 0.012050 +RE_150 = 2.8750812254E-02 + progress = 0.052946 +RE_151 = 2.7199196716E-02 + progress = 0.053968 +RE_152 = 2.6605103105E-02 + progress = 0.021842 +RE_153 = 2.6170667859E-02 + progress = 0.016329 +RE_154 = 2.6113468561E-02 + progress = 0.002186 +RE_155 = 2.6032982488E-02 + progress = 0.003082 +RE_156 = 2.5960612318E-02 + progress = 0.002780 +RE_157 = 2.5900499296E-02 + progress = 0.002316 +RE_158 = 2.5717966560E-02 + progress = 0.007047 +RE_159 = 2.5520677343E-02 + progress = 0.007671 +RE_160 = 2.5361371117E-02 + progress = 0.006242 +RE_161 = 2.4475949178E-02 + progress = 0.034912 +RE_162 = 2.3872928586E-02 + progress = 0.024637 +RE_163 = 2.3658513425E-02 + progress = 0.008982 +RE_164 = 2.3381876560E-02 + progress = 0.011693 +RE_165 = 2.3211374277E-02 + progress = 0.007292 +RE_166 = 2.3162078862E-02 + progress = 0.002124 +RE_167 = 2.3132451157E-02 + progress = 0.001279 +RE_168 = 2.3068505502E-02 + progress = 0.002764 +RE_169 = 2.2951517819E-02 + progress = 0.005071 +RE_170 = 2.2465401197E-02 + progress = 0.021180 +RE_171 = 2.2412003010E-02 + progress = 0.002377 +RE_172 = 2.2316813949E-02 + progress = 0.004247 +RE_173 = 2.2324890977E-02 - progress =-0.000362 +RE_174 = 2.2283728571E-02 + progress = 0.001844 +RE_175 = 2.2134240133E-02 + progress = 0.006708 +RE_176 = 2.2005655159E-02 + progress = 0.005809 +RE_177 = 2.1860950530E-02 + progress = 0.006576 +RE_178 = 2.1392068172E-02 + progress = 0.021448 +RE_179 = 2.1282263783E-02 + progress = 0.005133 +RE_180 = 2.1104033725E-02 + progress = 0.008375 +RE_181 = 2.1012398532E-02 + progress = 0.004342 +RE_182 = 2.0727067623E-02 + progress = 0.013579 +RE_183 = 2.0022677361E-02 + progress = 0.033984 +RE_184 = 1.9886403165E-02 + progress = 0.006806 +RE_185 = 1.9282247869E-02 + progress = 0.030380 +RE_186 = 1.9137352516E-02 + progress = 0.007514 +RE_187 = 1.9014684539E-02 + progress = 0.006410 +RE_188 = 1.8847087848E-02 + progress = 0.008814 +RE_189 = 1.8525295381E-02 + progress = 0.017074 +RE_190 = 1.8517733309E-02 + progress = 0.000408 +RE_191 = 1.8544317085E-02 - progress =-0.001436 +RE_192 = 1.8191466622E-02 + progress = 0.019027 +RE_193 = 1.8101419375E-02 + progress = 0.004950 +RE_194 = 1.7564399268E-02 + progress = 0.029667 +RE_195 = 1.7425936020E-02 + progress = 0.007883 +RE_196 = 1.7052004866E-02 + progress = 0.021458 +RE_197 = 1.6820027425E-02 + progress = 0.013604 +RE_198 = 1.6467813531E-02 + progress = 0.020940 +RE_199 = 1.6269188045E-02 + progress = 0.012061 +RE_200 = 1.6165173227E-02 + progress = 0.006393 +RE_201 = 1.6075455979E-02 + progress = 0.005550 +RE_202 = 1.5890655979E-02 + progress = 0.011496 +RE_203 = 1.5804481019E-02 + progress = 0.005423 +RE_204 = 1.5411187218E-02 + progress = 0.024885 +RE_205 = 1.5306846632E-02 + progress = 0.006770 +RE_206 = 1.5375549608E-02 - progress =-0.004488 +RE_207 = 1.5440721272E-02 - progress =-0.004239 +RE_208 = 1.5284641016E-02 + progress = 0.010108 +RE_209 = 1.4872204797E-02 + progress = 0.026984 +RE_210 = 1.4627647814E-02 + progress = 0.016444 +RE_211 = 1.4616898258E-02 + progress = 0.000735 +RE_212 = 1.3654108108E-02 + progress = 0.065868 +RE_213 = 1.2872456257E-02 + progress = 0.057247 +RE_214 = 1.2362295353E-02 + progress = 0.039632 +RE_215 = 1.2006915043E-02 + progress = 0.028747 +RE_216 = 1.1994491459E-02 + progress = 0.001035 +RE_217 = 1.1977817708E-02 + progress = 0.001390 +RE_218 = 1.1431880130E-02 + progress = 0.045579 +RE_219 = 9.4293239616E-03 + progress = 0.175173 +RE_220 = 8.6826940846E-03 + progress = 0.079182 +RE_221 = 8.3067098491E-03 + progress = 0.043303 +RE_222 = 8.2484083625E-03 + progress = 0.007019 +RE_223 = 8.1789318946E-03 + progress = 0.008423 +RE_224 = 7.9724986413E-03 + progress = 0.025240 +RE_225 = 7.8461582460E-03 + progress = 0.015847 +RE_226 = 7.2469388251E-03 + progress = 0.076371 +RE_227 = 6.7867543133E-03 + progress = 0.063501 +RE_228 = 6.6569834148E-03 + progress = 0.019121 +RE_229 = 6.6170986287E-03 + progress = 0.005991 +RE_230 = 6.6475225501E-03 - progress =-0.004598 +RE_231 = 6.7381248260E-03 - progress =-0.013629 +RE_232 = 6.8148190645E-03 - progress =-0.011382 +RE_233 = 6.8473235680E-03 - progress =-0.004770 +RE_234 = 6.8690311513E-03 - progress =-0.003170 +RE_235 = 6.8927969926E-03 - progress =-0.003460 +RE_236 = 6.9238569709E-03 - progress =-0.004506 +RE_237 = 6.9614275395E-03 - progress =-0.005426 +RE_238 = 6.9028486599E-03 -+ progress = 0.008415 +RE_239 = 6.8030771926E-03 -+ progress = 0.014454 +RE_240 = 6.4187227158E-03 + progress = 0.056497 +RE_241 = 5.8224943520E-03 + progress = 0.092889 +RE_242 = 5.8010240963E-03 + progress = 0.003687 +RE_243 = 5.4189973867E-03 + progress = 0.065855 +RE_244 = 5.2586977518E-03 + progress = 0.029581 +RE_245 = 5.1315248841E-03 + progress = 0.024183 +RE_246 = 4.8813282252E-03 + progress = 0.048757 +RE_247 = 4.8772932118E-03 + progress = 0.000827 +RE_248 = 4.8782233174E-03 - progress =-0.000191 +RE_249 = 4.8648224966E-03 + progress = 0.002747 +RE_250 = 4.8261504561E-03 + progress = 0.007949 +RE_251 = 4.8487636079E-03 - progress =-0.004686 +RE_252 = 4.8245178213E-03 + progress = 0.005000 +RE_253 = 4.8434256415E-03 - progress =-0.003919 +RE_254 = 4.8777105540E-03 - progress =-0.007079 +RE_255 = 4.8840103523E-03 - progress =-0.001292 +RE_256 = 4.8547276995E-03 -+ progress = 0.005996 +RE_257 = 4.8143141676E-03 + progress = 0.008325 +RE_258 = 4.7382337277E-03 + progress = 0.015803 +RE_259 = 4.7165439671E-03 + progress = 0.004578 +RE_260 = 4.6609834441E-03 + progress = 0.011780 +RE_261 = 4.6396127993E-03 + progress = 0.004585 +RE_262 = 4.6234197421E-03 + progress = 0.003490 +RE_263 = 4.6422308789E-03 - progress =-0.004069 +RE_264 = 4.4957186080E-03 + progress = 0.031561 +RE_265 = 4.4537747360E-03 + progress = 0.009330 +RE_266 = 4.3891304321E-03 + progress = 0.014514 +RE_267 = 3.6460437630E-03 + progress = 0.169302 +RE_268 = 3.2795873377E-03 + progress = 0.100508 +RE_269 = 2.5719232530E-03 + progress = 0.215778 +RE_270 = 2.4856726683E-03 + progress = 0.033535 +RE_271 = 2.1942213280E-03 + progress = 0.117253 +RE_272 = 1.9161374480E-03 + progress = 0.126735 +RE_273 = 1.8363686480E-03 + progress = 0.041630 +RE_274 = 1.8228688178E-03 + progress = 0.007351 +RE_275 = 1.7864518560E-03 + progress = 0.019978 +RE_276 = 1.7630924662E-03 + progress = 0.013076 +RE_277 = 1.7576198221E-03 + progress = 0.003104 +RE_278 = 1.7546752395E-03 + progress = 0.001675 +RE_279 = 1.7567145942E-03 - progress =-0.001162 +RE_280 = 1.7591371627E-03 - progress =-0.001379 +RE_281 = 1.7681567586E-03 - progress =-0.005127 +RE_282 = 1.7692133665E-03 - progress =-0.000598 +RE_283 = 1.7303380647E-03 + progress = 0.021973 +RE_284 = 1.7293853088E-03 + progress = 0.000551 +RE_285 = 1.7100093104E-03 + progress = 0.011204 +RE_286 = 1.6748328591E-03 + progress = 0.020571 +RE_287 = 1.6572882191E-03 + progress = 0.010475 +RE_288 = 1.6147851367E-03 + progress = 0.025646 +RE_289 = 1.4537543238E-03 + progress = 0.099723 +RE_290 = 1.3643703011E-03 + progress = 0.061485 +RE_291 = 1.3135381328E-03 + progress = 0.037257 +RE_292 = 1.2967472278E-03 + progress = 0.012783 +RE_293 = 1.2882127231E-03 + progress = 0.006581 +RE_294 = 1.2838155373E-03 + progress = 0.003413 +RE_295 = 1.2637509441E-03 + progress = 0.015629 +RE_296 = 1.2172720620E-03 + progress = 0.036779 +RE_297 = 1.2194348430E-03 - progress =-0.001777 +RE_298 = 1.2103502422E-03 + progress = 0.007450 +RE_299 = 1.2079690176E-03 + progress = 0.001967 +RE_300 = 1.2103142376E-03 - progress =-0.001941 +RE_301 = 1.2124689306E-03 - progress =-0.001780 +RE_302 = 1.1993437089E-03 + progress = 0.010825 +RE_303 = 1.1930306102E-03 + progress = 0.005264 +RE_304 = 1.1845682866E-03 + progress = 0.007093 +RE_305 = 1.1818662312E-03 + progress = 0.002281 +RE_306 = 1.1790697731E-03 + progress = 0.002366 +RE_307 = 1.1457326976E-03 + progress = 0.028274 +RE_308 = 1.0886614355E-03 + progress = 0.049812 +RE_309 = 1.0524591750E-03 + progress = 0.033254 +RE_310 = 1.0279442965E-03 + progress = 0.023293 +RE_311 = 1.0052948890E-03 + progress = 0.022034 +RE_312 = 9.7025681904E-04 + progress = 0.034854 +RE_313 = 9.7149663860E-04 - progress =-0.001278 +RE_314 = 9.7501823152E-04 - progress =-0.003625 +RE_315 = 9.5178276425E-04 + progress = 0.023831 +RE_316 = 9.3475833104E-04 + progress = 0.017887 +RE_317 = 9.1254401360E-04 + progress = 0.023765 +RE_318 = 9.0989464557E-04 + progress = 0.002903 +RE_319 = 8.8773147851E-04 + progress = 0.024358 +RE_320 = 8.8090264718E-04 + progress = 0.007692 +RE_321 = 8.8880972046E-04 - progress =-0.008976 +RE_322 = 8.7363748608E-04 + progress = 0.017070 +RE_323 = 8.3023163525E-04 + progress = 0.049684 +RE_324 = 7.9000285430E-04 + progress = 0.048455 +RE_325 = 7.4405837335E-04 + progress = 0.058157 +RE_326 = 7.3125804088E-04 + progress = 0.017203 +RE_327 = 7.2104473026E-04 + progress = 0.013967 +RE_328 = 6.4949362585E-04 + progress = 0.099233 +RE_329 = 6.0028280142E-04 + progress = 0.075768 +RE_330 = 5.3063563721E-04 + progress = 0.116024 +RE_331 = 4.7324296555E-04 + progress = 0.108158 +RE_332 = 4.6443600010E-04 + progress = 0.018610 +RE_333 = 4.5410470679E-04 + progress = 0.022245 +RE_334 = 4.0382181014E-04 + progress = 0.110730 +RE_335 = 3.9252191081E-04 + progress = 0.027982 +RE_336 = 3.8400009501E-04 + progress = 0.021710 +RE_337 = 3.6505580273E-04 + progress = 0.049334 +RE_338 = 3.4470655154E-04 + progress = 0.055743 +RE_339 = 3.3782558252E-04 + progress = 0.019962 +RE_340 = 3.2219544535E-04 + progress = 0.046267 +RE_341 = 2.9344048530E-04 + progress = 0.089247 +RE_342 = 2.8011265566E-04 + progress = 0.045419 +RE_343 = 2.7502651624E-04 + progress = 0.018157 +RE_344 = 2.4807514537E-04 + progress = 0.097996 +RE_345 = 2.3403448269E-04 + progress = 0.056598 +RE_346 = 2.2714091321E-04 + progress = 0.029455 +RE_347 = 2.2396622202E-04 + progress = 0.013977 +RE_348 = 2.1626814244E-04 + progress = 0.034372 +RE_349 = 2.1620006587E-04 + progress = 0.000315 +RE_350 = 2.1332765814E-04 + progress = 0.013286 +RE_351 = 2.0939741038E-04 + progress = 0.018424 +RE_352 = 2.0685173954E-04 + progress = 0.012157 +RE_353 = 2.0529251106E-04 + progress = 0.007538 +RE_354 = 2.0414363370E-04 + progress = 0.005596 +RE_355 = 2.0386661102E-04 + progress = 0.001357 +RE_356 = 1.9759978607E-04 + progress = 0.030740 +RE_357 = 1.9548337871E-04 + progress = 0.010711 +RE_358 = 1.8579857239E-04 + progress = 0.049543 +RE_359 = 1.8414281384E-04 + progress = 0.008912 +RE_360 = 1.8209665236E-04 + progress = 0.011112 +RE_361 = 1.6370738318E-04 + progress = 0.100986 +RE_362 = 1.5733085193E-04 + progress = 0.038951 +RE_363 = 1.4957749307E-04 + progress = 0.049281 +RE_364 = 1.4737435898E-04 + progress = 0.014729 +RE_365 = 1.4404524620E-04 + progress = 0.022589 +RE_366 = 1.4139214968E-04 + progress = 0.018418 +RE_367 = 1.3750607461E-04 + progress = 0.027484 +RE_368 = 1.3125201175E-04 + progress = 0.045482 +RE_369 = 1.2778310011E-04 + progress = 0.026429 +RE_370 = 1.2692897188E-04 + progress = 0.006684 +RE_371 = 1.2618138131E-04 + progress = 0.005890 +RE_372 = 1.2522250198E-04 + progress = 0.007599 +RE_373 = 1.1803991342E-04 + progress = 0.057359 +RE_374 = 1.1619936329E-04 + progress = 0.015593 +RE_375 = 1.0714228151E-04 + progress = 0.077944 +RE_376 = 1.0669690619E-04 + progress = 0.004157 +RE_377 = 1.0572566037E-04 + progress = 0.009103 +RE_378 = 1.0341909060E-04 + progress = 0.021817 +RE_379 = 1.0127654771E-04 + progress = 0.020717 +RE_380 = 9.9753285931E-05 + progress = 0.015041 +RE_381 = 9.3238959378E-05 + progress = 0.065304 +RE_382 = 9.0370125112E-05 + progress = 0.030769 +RE_383 = 8.6187630417E-05 + progress = 0.046282 +RE_384 = 7.8102865141E-05 + progress = 0.093804 +RE_385 = 7.5348062767E-05 + progress = 0.035271 +RE_386 = 7.3294832069E-05 + progress = 0.027250 +RE_387 = 7.0689176866E-05 + progress = 0.035550 +RE_388 = 5.2901013825E-05 + progress = 0.251639 +RE_389 = 4.7074913980E-05 + progress = 0.110132 +RE_390 = 4.1530734857E-05 + progress = 0.117774 +RE_391 = 3.9209771210E-05 + progress = 0.055885 +RE_392 = 3.7823824264E-05 + progress = 0.035347 +RE_393 = 3.6870374834E-05 + progress = 0.025208 +RE_394 = 3.5839790600E-05 + progress = 0.027952 +RE_395 = 3.5503736830E-05 + progress = 0.009377 +RE_396 = 3.2890568880E-05 + progress = 0.073603 +RE_397 = 3.2108797167E-05 + progress = 0.023769 +RE_398 = 3.0715131042E-05 + progress = 0.043404 +RE_399 = 2.9887682166E-05 + progress = 0.026939 +RE_400 = 2.7654676963E-05 + progress = 0.074713 +RE_401 = 2.7090543354E-05 + progress = 0.020399 +RE_402 = 2.5445845736E-05 + progress = 0.060711 +RE_403 = 2.4023036758E-05 + progress = 0.055915 +RE_404 = 2.0679679617E-05 + progress = 0.139173 +RE_405 = 1.9467612078E-05 + progress = 0.058612 +RE_406 = 1.8479733222E-05 + progress = 0.050745 +RE_407 = 1.5866865754E-05 + progress = 0.141391 +RE_408 = 7.7008207456E-06 + progress = 0.514660 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 408 +Total number of matrix-vector products: 408 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1587 +--Everything below is processor times-- +Total time: 0.1554 + Initialization time: 0.0146 + init interaction: 0.0000 + init Dmatrix: 0.0021 + FFT setup: 0.0118 + make particle: 0.0001 + Internal fields: 0.1401 + one solution: 0.1401 + matvec products: 0.1307 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.37/CrossSec-Y new file mode 100644 index 00000000..6727fb3c --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.37/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.279049081e-24 +Qext = 7.031076858e-29 +Cabs = 1.032661335e-24 +Qabs = 5.676655667e-29 +Cenh = 1.2790490815E-24 +Crad = 2.4638774623E-25 + +EELS and Cathodoluminescence + +Peels = 2.7330156255E-03 +Pcl = 5.2647046162E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.37/log new file mode 100644 index 00000000..6c0e5484 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.37/log @@ -0,0 +1,405 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.37 -grid 8 -lambda 367.9056333044844 -m 0.07 1.66 ' +lambda: 367.9056333 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 0.07+1.66i +Dipoles/lambda: 19.6216 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.299574487 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:7312.508006+1776.614699i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.2591403050E-01 + progress = 0.074086 +RE_002 = 8.8039910451E-01 + progress = 0.049157 +RE_003 = 9.0398499905E-01 - progress =-0.026790 +RE_004 = 9.3849619731E-01 - progress =-0.038177 +RE_005 = 9.2992805427E-01 -+ progress = 0.009130 +RE_006 = 8.9538180699E-01 -+ progress = 0.037149 +RE_007 = 8.9644317071E-01 - progress =-0.001185 +RE_008 = 8.2978967374E-01 + progress = 0.074353 +RE_009 = 8.2411387739E-01 + progress = 0.006840 +RE_010 = 7.8191814731E-01 + progress = 0.051201 +RE_011 = 7.8534374136E-01 - progress =-0.004381 +RE_012 = 7.1901330195E-01 + progress = 0.084460 +RE_013 = 6.9926247901E-01 + progress = 0.027469 +RE_014 = 7.0140825013E-01 - progress =-0.003069 +RE_015 = 7.0287014761E-01 - progress =-0.002084 +RE_016 = 6.9643966265E-01 + progress = 0.009149 +RE_017 = 6.8990278590E-01 + progress = 0.009386 +RE_018 = 6.6779354948E-01 + progress = 0.032047 +RE_019 = 6.3809017843E-01 + progress = 0.044480 +RE_020 = 6.2516071223E-01 + progress = 0.020263 +RE_021 = 5.6949965757E-01 + progress = 0.089035 +RE_022 = 5.4659626699E-01 + progress = 0.040217 +RE_023 = 5.4672612805E-01 - progress =-0.000238 +RE_024 = 5.3173900167E-01 + progress = 0.027412 +RE_025 = 5.3327994235E-01 - progress =-0.002898 +RE_026 = 5.3372699627E-01 - progress =-0.000838 +RE_027 = 5.2805928120E-01 + progress = 0.010619 +RE_028 = 5.1473249125E-01 + progress = 0.025237 +RE_029 = 4.7129106665E-01 + progress = 0.084396 +RE_030 = 4.5723121335E-01 + progress = 0.029833 +RE_031 = 4.6369287974E-01 - progress =-0.014132 +RE_032 = 4.4459368438E-01 + progress = 0.041189 +RE_033 = 4.0827405790E-01 + progress = 0.081692 +RE_034 = 3.8607728876E-01 + progress = 0.054367 +RE_035 = 3.7100474176E-01 + progress = 0.039040 +RE_036 = 3.6417898376E-01 + progress = 0.018398 +RE_037 = 3.6175806778E-01 + progress = 0.006648 +RE_038 = 3.5137149048E-01 + progress = 0.028711 +RE_039 = 3.4749724539E-01 + progress = 0.011026 +RE_040 = 3.1484599558E-01 + progress = 0.093961 +RE_041 = 2.8345453998E-01 + progress = 0.099704 +RE_042 = 2.8382386876E-01 - progress =-0.001303 +RE_043 = 2.7902607411E-01 + progress = 0.016904 +RE_044 = 2.7275235437E-01 + progress = 0.022484 +RE_045 = 2.7691212901E-01 - progress =-0.015251 +RE_046 = 2.7154752596E-01 + progress = 0.019373 +RE_047 = 2.4793886146E-01 + progress = 0.086941 +RE_048 = 2.3481375969E-01 + progress = 0.052937 +RE_049 = 2.3483628714E-01 - progress =-0.000096 +RE_050 = 2.2942472431E-01 + progress = 0.023044 +RE_051 = 2.1891782828E-01 + progress = 0.045797 +RE_052 = 2.1687022304E-01 + progress = 0.009353 +RE_053 = 2.1402356476E-01 + progress = 0.013126 +RE_054 = 2.1410281158E-01 - progress =-0.000370 +RE_055 = 2.1918623453E-01 - progress =-0.023743 +RE_056 = 2.2231408288E-01 - progress =-0.014270 +RE_057 = 2.2252900832E-01 - progress =-0.000967 +RE_058 = 2.2550996784E-01 - progress =-0.013396 +RE_059 = 2.2154309934E-01 -+ progress = 0.017591 +RE_060 = 1.9637464575E-01 + progress = 0.113605 +RE_061 = 1.7900894105E-01 + progress = 0.088432 +RE_062 = 1.6293025422E-01 + progress = 0.089821 +RE_063 = 1.6361920810E-01 - progress =-0.004229 +RE_064 = 1.5203311694E-01 + progress = 0.070811 +RE_065 = 1.4858731419E-01 + progress = 0.022665 +RE_066 = 1.4771367489E-01 + progress = 0.005880 +RE_067 = 1.3314480793E-01 + progress = 0.098629 +RE_068 = 1.3055119542E-01 + progress = 0.019480 +RE_069 = 1.3008203099E-01 + progress = 0.003594 +RE_070 = 1.2958007844E-01 + progress = 0.003859 +RE_071 = 1.2421939204E-01 + progress = 0.041370 +RE_072 = 1.2427279259E-01 - progress =-0.000430 +RE_073 = 1.2491774039E-01 - progress =-0.005190 +RE_074 = 1.2067098472E-01 + progress = 0.033996 +RE_075 = 1.2013966138E-01 + progress = 0.004403 +RE_076 = 1.1919592746E-01 + progress = 0.007855 +RE_077 = 1.1859285063E-01 + progress = 0.005060 +RE_078 = 1.1199572377E-01 + progress = 0.055628 +RE_079 = 1.0505242948E-01 + progress = 0.061996 +RE_080 = 1.0068992687E-01 + progress = 0.041527 +RE_081 = 1.0006795212E-01 + progress = 0.006177 +RE_082 = 1.0173573606E-01 - progress =-0.016667 +RE_083 = 1.0148186565E-01 -+ progress = 0.002495 +RE_084 = 1.0148101879E-01 -+ progress = 0.000008 +RE_085 = 1.0087832679E-01 -+ progress = 0.005939 +RE_086 = 1.0065210707E-01 -+ progress = 0.002243 +RE_087 = 8.8879830519E-02 + progress = 0.116960 +RE_088 = 8.8108984371E-02 + progress = 0.008673 +RE_089 = 7.9589457891E-02 + progress = 0.096693 +RE_090 = 5.4889041175E-02 + progress = 0.310348 +RE_091 = 4.8034740762E-02 + progress = 0.124876 +RE_092 = 4.5884755530E-02 + progress = 0.044759 +RE_093 = 4.6337759621E-02 - progress =-0.009873 +RE_094 = 4.5268931353E-02 + progress = 0.023066 +RE_095 = 4.4135592738E-02 + progress = 0.025036 +RE_096 = 4.3857730630E-02 + progress = 0.006296 +RE_097 = 4.2648506224E-02 + progress = 0.027572 +RE_098 = 3.9935785294E-02 + progress = 0.063606 +RE_099 = 3.8781695819E-02 + progress = 0.028899 +RE_100 = 3.6787668982E-02 + progress = 0.051417 +RE_101 = 3.6869604714E-02 - progress =-0.002227 +RE_102 = 3.5708351059E-02 + progress = 0.031496 +RE_103 = 3.4898334421E-02 + progress = 0.022684 +RE_104 = 3.4564340355E-02 + progress = 0.009570 +RE_105 = 3.3217746266E-02 + progress = 0.038959 +RE_106 = 3.0594941620E-02 + progress = 0.078958 +RE_107 = 2.9382779516E-02 + progress = 0.039620 +RE_108 = 2.7933707653E-02 + progress = 0.049317 +RE_109 = 2.6939028919E-02 + progress = 0.035609 +RE_110 = 2.6149663984E-02 + progress = 0.029302 +RE_111 = 2.5281861917E-02 + progress = 0.033186 +RE_112 = 2.4465190601E-02 + progress = 0.032303 +RE_113 = 2.4260461078E-02 + progress = 0.008368 +RE_114 = 2.4254480628E-02 + progress = 0.000247 +RE_115 = 2.4305674869E-02 - progress =-0.002111 +RE_116 = 2.2321849445E-02 + progress = 0.081620 +RE_117 = 2.0485791781E-02 + progress = 0.082254 +RE_118 = 1.9972172172E-02 + progress = 0.025072 +RE_119 = 1.9612702936E-02 + progress = 0.017999 +RE_120 = 1.9699160403E-02 - progress =-0.004408 +RE_121 = 1.9255395727E-02 + progress = 0.022527 +RE_122 = 1.8851627356E-02 + progress = 0.020969 +RE_123 = 1.8571759418E-02 + progress = 0.014846 +RE_124 = 1.8520072221E-02 + progress = 0.002783 +RE_125 = 1.8424671615E-02 + progress = 0.005151 +RE_126 = 1.8009348264E-02 + progress = 0.022542 +RE_127 = 1.7394911731E-02 + progress = 0.034118 +RE_128 = 1.7163195011E-02 + progress = 0.013321 +RE_129 = 1.5452845327E-02 + progress = 0.099652 +RE_130 = 1.4683847581E-02 + progress = 0.049764 +RE_131 = 1.3859921770E-02 + progress = 0.056111 +RE_132 = 1.3809221158E-02 + progress = 0.003658 +RE_133 = 1.3719416219E-02 + progress = 0.006503 +RE_134 = 1.3398966373E-02 + progress = 0.023357 +RE_135 = 1.3169926770E-02 + progress = 0.017094 +RE_136 = 1.3093946978E-02 + progress = 0.005769 +RE_137 = 1.3067253795E-02 + progress = 0.002039 +RE_138 = 1.2775838513E-02 + progress = 0.022301 +RE_139 = 1.1396618588E-02 + progress = 0.107955 +RE_140 = 1.1352107352E-02 + progress = 0.003906 +RE_141 = 1.0956558165E-02 + progress = 0.034844 +RE_142 = 1.0851557467E-02 + progress = 0.009583 +RE_143 = 1.0751399203E-02 + progress = 0.009230 +RE_144 = 1.0765990543E-02 - progress =-0.001357 +RE_145 = 1.0543333056E-02 + progress = 0.020682 +RE_146 = 1.0328128880E-02 + progress = 0.020411 +RE_147 = 1.0026597010E-02 + progress = 0.029195 +RE_148 = 9.9687122381E-03 + progress = 0.005773 +RE_149 = 9.5371495501E-03 + progress = 0.043292 +RE_150 = 9.3215762195E-03 + progress = 0.022604 +RE_151 = 9.2003412876E-03 + progress = 0.013006 +RE_152 = 8.2333176997E-03 + progress = 0.105107 +RE_153 = 8.1604174683E-03 + progress = 0.008854 +RE_154 = 7.9146668299E-03 + progress = 0.030115 +RE_155 = 7.7376148728E-03 + progress = 0.022370 +RE_156 = 7.6356174257E-03 + progress = 0.013182 +RE_157 = 7.5983484940E-03 + progress = 0.004881 +RE_158 = 7.0154500060E-03 + progress = 0.076714 +RE_159 = 6.5374816829E-03 + progress = 0.068131 +RE_160 = 6.3280205285E-03 + progress = 0.032040 +RE_161 = 5.9388110027E-03 + progress = 0.061506 +RE_162 = 5.8955099038E-03 + progress = 0.007291 +RE_163 = 5.6644633194E-03 + progress = 0.039190 +RE_164 = 5.5808887801E-03 + progress = 0.014754 +RE_165 = 5.5253733528E-03 + progress = 0.009947 +RE_166 = 5.5329988850E-03 - progress =-0.001380 +RE_167 = 5.4074642584E-03 + progress = 0.022688 +RE_168 = 5.3520233425E-03 + progress = 0.010253 +RE_169 = 5.3516220022E-03 + progress = 0.000075 +RE_170 = 5.2726798449E-03 + progress = 0.014751 +RE_171 = 5.2274456804E-03 + progress = 0.008579 +RE_172 = 5.2131303791E-03 + progress = 0.002738 +RE_173 = 5.1634270256E-03 + progress = 0.009534 +RE_174 = 5.0569497086E-03 + progress = 0.020621 +RE_175 = 5.0228211383E-03 + progress = 0.006749 +RE_176 = 4.8278154800E-03 + progress = 0.038824 +RE_177 = 4.6989090339E-03 + progress = 0.026701 +RE_178 = 4.6276454645E-03 + progress = 0.015166 +RE_179 = 4.5560585274E-03 + progress = 0.015469 +RE_180 = 4.5054568266E-03 + progress = 0.011106 +RE_181 = 4.4409110514E-03 + progress = 0.014326 +RE_182 = 4.4405584383E-03 + progress = 0.000079 +RE_183 = 4.4511764486E-03 - progress =-0.002391 +RE_184 = 4.2514448442E-03 + progress = 0.044872 +RE_185 = 4.2908575125E-03 - progress =-0.009270 +RE_186 = 4.0938755320E-03 + progress = 0.045907 +RE_187 = 3.9627650576E-03 + progress = 0.032026 +RE_188 = 3.8544354097E-03 + progress = 0.027337 +RE_189 = 3.8148570246E-03 + progress = 0.010268 +RE_190 = 3.7627848675E-03 + progress = 0.013650 +RE_191 = 3.1619960262E-03 + progress = 0.159666 +RE_192 = 2.8125583422E-03 + progress = 0.110512 +RE_193 = 2.6757831994E-03 + progress = 0.048630 +RE_194 = 2.5869666351E-03 + progress = 0.033193 +RE_195 = 2.5494057243E-03 + progress = 0.014519 +RE_196 = 2.5503576006E-03 - progress =-0.000373 +RE_197 = 2.5494976675E-03 -+ progress = 0.000337 +RE_198 = 2.5258445211E-03 + progress = 0.009278 +RE_199 = 2.4796635246E-03 + progress = 0.018283 +RE_200 = 2.4728101566E-03 + progress = 0.002764 +RE_201 = 2.4550760481E-03 + progress = 0.007172 +RE_202 = 2.4000929178E-03 + progress = 0.022396 +RE_203 = 2.3103163346E-03 + progress = 0.037405 +RE_204 = 2.1563724855E-03 + progress = 0.066633 +RE_205 = 2.0909237985E-03 + progress = 0.030351 +RE_206 = 2.0804979448E-03 + progress = 0.004986 +RE_207 = 2.0638866601E-03 + progress = 0.007984 +RE_208 = 2.0877504300E-03 - progress =-0.011563 +RE_209 = 2.0779643355E-03 -+ progress = 0.004687 +RE_210 = 2.1092818145E-03 - progress =-0.015071 +RE_211 = 2.1209194511E-03 - progress =-0.005517 +RE_212 = 2.1533991095E-03 - progress =-0.015314 +RE_213 = 2.2031292206E-03 - progress =-0.023094 +RE_214 = 2.1610140412E-03 -+ progress = 0.019116 +RE_215 = 2.1294811425E-03 -+ progress = 0.014592 +RE_216 = 2.1219778232E-03 -+ progress = 0.003524 +RE_217 = 2.1207257631E-03 -+ progress = 0.000590 +RE_218 = 2.0051574300E-03 + progress = 0.054495 +RE_219 = 1.7722902116E-03 + progress = 0.116134 +RE_220 = 1.3269898605E-03 + progress = 0.251257 +RE_221 = 1.2230146344E-03 + progress = 0.078354 +RE_222 = 9.0794743484E-04 + progress = 0.257615 +RE_223 = 9.0293534126E-04 + progress = 0.005520 +RE_224 = 9.1698058976E-04 - progress =-0.015555 +RE_225 = 9.3331502685E-04 - progress =-0.017813 +RE_226 = 5.8058213442E-04 + progress = 0.377936 +RE_227 = 5.7114727258E-04 + progress = 0.016251 +RE_228 = 5.4368893729E-04 + progress = 0.048076 +RE_229 = 5.4325418923E-04 + progress = 0.000800 +RE_230 = 4.9408844616E-04 + progress = 0.090502 +RE_231 = 4.5345733201E-04 + progress = 0.082234 +RE_232 = 4.2866288146E-04 + progress = 0.054679 +RE_233 = 4.2893398246E-04 - progress =-0.000632 +RE_234 = 4.3985074921E-04 - progress =-0.025451 +RE_235 = 4.4402219545E-04 - progress =-0.009484 +RE_236 = 4.3647681290E-04 -+ progress = 0.016993 +RE_237 = 4.2874619355E-04 -+ progress = 0.017711 +RE_238 = 3.9699327171E-04 + progress = 0.074060 +RE_239 = 3.7784569671E-04 + progress = 0.048231 +RE_240 = 3.8338132760E-04 - progress =-0.014651 +RE_241 = 3.8231521753E-04 -+ progress = 0.002781 +RE_242 = 3.8214122351E-04 -+ progress = 0.000455 +RE_243 = 3.8789554576E-04 - progress =-0.015058 +RE_244 = 3.8909729676E-04 - progress =-0.003098 +RE_245 = 3.8031948373E-04 -+ progress = 0.022559 +RE_246 = 3.7985746614E-04 -+ progress = 0.001215 +RE_247 = 3.7994224393E-04 - progress =-0.000223 +RE_248 = 3.6881317294E-04 + progress = 0.029291 +RE_249 = 3.6101800200E-04 + progress = 0.021136 +RE_250 = 3.6011406800E-04 + progress = 0.002504 +RE_251 = 3.5943014119E-04 + progress = 0.001899 +RE_252 = 3.5218690992E-04 + progress = 0.020152 +RE_253 = 3.4710433085E-04 + progress = 0.014431 +RE_254 = 3.4136725860E-04 + progress = 0.016528 +RE_255 = 3.3644502944E-04 + progress = 0.014419 +RE_256 = 3.1586737314E-04 + progress = 0.061162 +RE_257 = 2.9932327278E-04 + progress = 0.052377 +RE_258 = 3.0016922230E-04 - progress =-0.002826 +RE_259 = 2.9214189887E-04 + progress = 0.026743 +RE_260 = 2.7810493817E-04 + progress = 0.048048 +RE_261 = 2.7711876176E-04 + progress = 0.003546 +RE_262 = 2.6400021311E-04 + progress = 0.047339 +RE_263 = 2.4757778285E-04 + progress = 0.062206 +RE_264 = 2.3993197513E-04 + progress = 0.030882 +RE_265 = 2.3413530623E-04 + progress = 0.024160 +RE_266 = 1.9339295045E-04 + progress = 0.174012 +RE_267 = 1.7021808765E-04 + progress = 0.119833 +RE_268 = 1.4231808349E-04 + progress = 0.163907 +RE_269 = 1.3802701236E-04 + progress = 0.030151 +RE_270 = 1.3492074387E-04 + progress = 0.022505 +RE_271 = 1.3148385808E-04 + progress = 0.025473 +RE_272 = 1.2865381495E-04 + progress = 0.021524 +RE_273 = 1.2919132824E-04 - progress =-0.004178 +RE_274 = 1.2261813783E-04 + progress = 0.050880 +RE_275 = 1.2015969845E-04 + progress = 0.020050 +RE_276 = 1.2122038935E-04 - progress =-0.008827 +RE_277 = 1.2004108159E-04 + progress = 0.009729 +RE_278 = 1.1897031226E-04 + progress = 0.008920 +RE_279 = 1.1946784228E-04 - progress =-0.004182 +RE_280 = 1.0665633355E-04 + progress = 0.107238 +RE_281 = 9.9668048139E-05 + progress = 0.065522 +RE_282 = 9.5586162294E-05 + progress = 0.040955 +RE_283 = 8.1073813683E-05 + progress = 0.151825 +RE_284 = 8.0149811410E-05 + progress = 0.011397 +RE_285 = 7.5242401466E-05 + progress = 0.061228 +RE_286 = 7.1519546515E-05 + progress = 0.049478 +RE_287 = 7.1032735123E-05 + progress = 0.006807 +RE_288 = 6.7955507635E-05 + progress = 0.043321 +RE_289 = 6.9589093818E-05 - progress =-0.024039 +RE_290 = 7.0558763836E-05 - progress =-0.013934 +RE_291 = 7.1683937860E-05 - progress =-0.015947 +RE_292 = 7.3189385784E-05 - progress =-0.021001 +RE_293 = 7.4113565854E-05 - progress =-0.012627 +RE_294 = 6.7714349380E-05 + progress = 0.086343 +RE_295 = 6.4351510041E-05 + progress = 0.049662 +RE_296 = 5.4604160767E-05 + progress = 0.151470 +RE_297 = 5.0944614057E-05 + progress = 0.067020 +RE_298 = 4.9748365015E-05 + progress = 0.023481 +RE_299 = 4.7517129940E-05 + progress = 0.044850 +RE_300 = 4.5600100303E-05 + progress = 0.040344 +RE_301 = 4.4384638768E-05 + progress = 0.026655 +RE_302 = 4.4472004052E-05 - progress =-0.001968 +RE_303 = 4.0081840612E-05 + progress = 0.098717 +RE_304 = 3.9778046111E-05 + progress = 0.007579 +RE_305 = 3.5055608113E-05 + progress = 0.118720 +RE_306 = 3.4429433552E-05 + progress = 0.017862 +RE_307 = 3.3123697991E-05 + progress = 0.037925 +RE_308 = 2.8547769682E-05 + progress = 0.138147 +RE_309 = 2.6392934305E-05 + progress = 0.075482 +RE_310 = 2.4693607028E-05 + progress = 0.064386 +RE_311 = 2.2361216485E-05 + progress = 0.094453 +RE_312 = 2.1494625009E-05 + progress = 0.038754 +RE_313 = 2.0965691701E-05 + progress = 0.024608 +RE_314 = 2.1183976694E-05 - progress =-0.010412 +RE_315 = 2.1409258885E-05 - progress =-0.010635 +RE_316 = 2.1445663282E-05 - progress =-0.001700 +RE_317 = 2.1454157938E-05 - progress =-0.000396 +RE_318 = 2.1611695267E-05 - progress =-0.007343 +RE_319 = 2.1873127127E-05 - progress =-0.012097 +RE_320 = 2.2140012780E-05 - progress =-0.012202 +RE_321 = 2.2200670289E-05 - progress =-0.002740 +RE_322 = 2.1958740217E-05 -+ progress = 0.010897 +RE_323 = 2.2071514813E-05 - progress =-0.005136 +RE_324 = 2.2207859887E-05 - progress =-0.006177 +RE_325 = 2.0315438881E-05 + progress = 0.085214 +RE_326 = 1.9095181259E-05 + progress = 0.060066 +RE_327 = 1.8258133910E-05 + progress = 0.043836 +RE_328 = 1.7624046302E-05 + progress = 0.034729 +RE_329 = 1.5953585412E-05 + progress = 0.094783 +RE_330 = 1.5638832002E-05 + progress = 0.019729 +RE_331 = 1.5526510813E-05 + progress = 0.007182 +RE_332 = 1.5187024387E-05 + progress = 0.021865 +RE_333 = 1.3884395406E-05 + progress = 0.085772 +RE_334 = 1.3711257604E-05 + progress = 0.012470 +RE_335 = 1.3432606911E-05 + progress = 0.020323 +RE_336 = 1.3175239839E-05 + progress = 0.019160 +RE_337 = 1.2640652873E-05 + progress = 0.040575 +RE_338 = 1.2237818275E-05 + progress = 0.031868 +RE_339 = 1.1384588545E-05 + progress = 0.069721 +RE_340 = 1.0960360397E-05 + progress = 0.037263 +RE_341 = 1.0579653337E-05 + progress = 0.034735 +RE_342 = 9.2622013354E-06 + progress = 0.124527 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 342 +Total number of matrix-vector products: 342 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.1435 +--Everything below is processor times-- +Total time: 0.1409 + Initialization time: 0.0151 + init interaction: 0.0000 + init Dmatrix: 0.0023 + FFT setup: 0.0121 + make particle: 0.0001 + Internal fields: 0.1251 + one solution: 0.1251 + matvec products: 0.1165 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0004 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.5/CrossSec-Y new file mode 100644 index 00000000..1af031c5 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.5/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.356738571e-24 +Qext = 7.458144731e-29 +Cabs = 1.141497042e-24 +Qabs = 6.274937804e-29 +Cenh = 1.3567385708E-24 +Crad = 2.1524152890E-25 + +EELS and Cathodoluminescence + +Peels = 2.7913412452E-03 +Pcl = 4.4283590827E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.5/log new file mode 100644 index 00000000..95fbdb55 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.5/log @@ -0,0 +1,276 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.5 -grid 8 -lambda 354.24056692460357 -m 0.1 1.42 ' +lambda: 354.2405669 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 0.1+1.42i +Dipoles/lambda: 18.8928 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.34970644 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:1948.095776+16614.896i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 9.8266981444E-01 + progress = 0.017330 +RE_002 = 9.3084965557E-01 + progress = 0.052734 +RE_003 = 9.3591398319E-01 - progress =-0.005441 +RE_004 = 9.8398093478E-01 - progress =-0.051358 +RE_005 = 8.8854576295E-01 + progress = 0.096989 +RE_006 = 8.5237155256E-01 + progress = 0.040712 +RE_007 = 7.9366284258E-01 + progress = 0.068877 +RE_008 = 7.0734605313E-01 + progress = 0.108758 +RE_009 = 6.7353194185E-01 + progress = 0.047804 +RE_010 = 6.1138001734E-01 + progress = 0.092278 +RE_011 = 6.0206181595E-01 + progress = 0.015241 +RE_012 = 5.1451533832E-01 + progress = 0.145411 +RE_013 = 5.0677715604E-01 + progress = 0.015040 +RE_014 = 5.1191313394E-01 - progress =-0.010135 +RE_015 = 5.0956579048E-01 -+ progress = 0.004585 +RE_016 = 4.7681354912E-01 + progress = 0.064275 +RE_017 = 4.6129901494E-01 + progress = 0.032538 +RE_018 = 4.3212154503E-01 + progress = 0.063251 +RE_019 = 4.0161019038E-01 + progress = 0.070608 +RE_020 = 4.0257011696E-01 - progress =-0.002390 +RE_021 = 4.0423414849E-01 - progress =-0.004134 +RE_022 = 4.0809570459E-01 - progress =-0.009553 +RE_023 = 3.8158960671E-01 + progress = 0.064951 +RE_024 = 3.6790786285E-01 + progress = 0.035855 +RE_025 = 3.5461598416E-01 + progress = 0.036128 +RE_026 = 3.5082357975E-01 + progress = 0.010694 +RE_027 = 3.5005330141E-01 + progress = 0.002196 +RE_028 = 3.1847820048E-01 + progress = 0.090201 +RE_029 = 2.8814178743E-01 + progress = 0.095254 +RE_030 = 2.8089520022E-01 + progress = 0.025149 +RE_031 = 2.6595457797E-01 + progress = 0.053189 +RE_032 = 2.7164952400E-01 - progress =-0.021413 +RE_033 = 2.8229274381E-01 - progress =-0.039180 +RE_034 = 2.7185139161E-01 -+ progress = 0.036988 +RE_035 = 2.7870146592E-01 - progress =-0.025198 +RE_036 = 2.6981003074E-01 -+ progress = 0.031903 +RE_037 = 2.3152258931E-01 + progress = 0.141905 +RE_038 = 2.3502551603E-01 - progress =-0.015130 +RE_039 = 1.9704620443E-01 + progress = 0.161597 +RE_040 = 1.5472746099E-01 + progress = 0.214766 +RE_041 = 1.3403864467E-01 + progress = 0.133711 +RE_042 = 1.1253699115E-01 + progress = 0.160414 +RE_043 = 1.0179365391E-01 + progress = 0.095465 +RE_044 = 9.0829673617E-02 + progress = 0.107708 +RE_045 = 9.2923310410E-02 - progress =-0.023050 +RE_046 = 9.0195151966E-02 + progress = 0.029359 +RE_047 = 8.2166055771E-02 + progress = 0.089019 +RE_048 = 7.7994257639E-02 + progress = 0.050773 +RE_049 = 7.8713221021E-02 - progress =-0.009218 +RE_050 = 6.8079045764E-02 + progress = 0.135100 +RE_051 = 6.8709509230E-02 - progress =-0.009261 +RE_052 = 6.2996110502E-02 + progress = 0.083153 +RE_053 = 6.2582169689E-02 + progress = 0.006571 +RE_054 = 6.2974257934E-02 - progress =-0.006265 +RE_055 = 6.2447254685E-02 + progress = 0.008369 +RE_056 = 6.3229062826E-02 - progress =-0.012519 +RE_057 = 6.4013421507E-02 - progress =-0.012405 +RE_058 = 6.4631263032E-02 - progress =-0.009652 +RE_059 = 6.2160551479E-02 + progress = 0.038228 +RE_060 = 5.7361919151E-02 + progress = 0.077197 +RE_061 = 5.0446276896E-02 + progress = 0.120562 +RE_062 = 4.2247803919E-02 + progress = 0.162519 +RE_063 = 3.9931451275E-02 + progress = 0.054828 +RE_064 = 3.7636870510E-02 + progress = 0.057463 +RE_065 = 3.7949683989E-02 - progress =-0.008311 +RE_066 = 3.8186767705E-02 - progress =-0.006247 +RE_067 = 3.6615830587E-02 + progress = 0.041138 +RE_068 = 3.6168758350E-02 + progress = 0.012210 +RE_069 = 3.6115915140E-02 + progress = 0.001461 +RE_070 = 3.5208609711E-02 + progress = 0.025122 +RE_071 = 3.1252455730E-02 + progress = 0.112363 +RE_072 = 2.9153119971E-02 + progress = 0.067173 +RE_073 = 2.8351777758E-02 + progress = 0.027487 +RE_074 = 2.6352104127E-02 + progress = 0.070531 +RE_075 = 2.5690603764E-02 + progress = 0.025102 +RE_076 = 2.4133912453E-02 + progress = 0.060594 +RE_077 = 2.3968652930E-02 + progress = 0.006848 +RE_078 = 2.3611436528E-02 + progress = 0.014903 +RE_079 = 2.2641694812E-02 + progress = 0.041071 +RE_080 = 2.1249267553E-02 + progress = 0.061498 +RE_081 = 2.1227504098E-02 + progress = 0.001024 +RE_082 = 2.0762416273E-02 + progress = 0.021910 +RE_083 = 2.0749541619E-02 + progress = 0.000620 +RE_084 = 2.0763554523E-02 - progress =-0.000675 +RE_085 = 2.0448501628E-02 + progress = 0.015173 +RE_086 = 1.9501074792E-02 + progress = 0.046332 +RE_087 = 1.7672538923E-02 + progress = 0.093766 +RE_088 = 1.6970301777E-02 + progress = 0.039736 +RE_089 = 1.5426171099E-02 + progress = 0.090990 +RE_090 = 1.3409900535E-02 + progress = 0.130705 +RE_091 = 1.0474742890E-02 + progress = 0.218880 +RE_092 = 9.9971285574E-03 + progress = 0.045597 +RE_093 = 1.0451006830E-02 - progress =-0.045401 +RE_094 = 1.0113504105E-02 -+ progress = 0.032294 +RE_095 = 8.5552230234E-03 + progress = 0.154079 +RE_096 = 8.6757163217E-03 - progress =-0.014084 +RE_097 = 6.9378474145E-03 + progress = 0.200314 +RE_098 = 6.4952227698E-03 + progress = 0.063799 +RE_099 = 5.8996223758E-03 + progress = 0.091698 +RE_100 = 5.7704967914E-03 + progress = 0.021887 +RE_101 = 5.2464208398E-03 + progress = 0.090820 +RE_102 = 5.2524685475E-03 - progress =-0.001153 +RE_103 = 4.4783278647E-03 + progress = 0.147386 +RE_104 = 4.0678667616E-03 + progress = 0.091655 +RE_105 = 3.6604705675E-03 + progress = 0.100150 +RE_106 = 3.4951781328E-03 + progress = 0.045156 +RE_107 = 3.2440667536E-03 + progress = 0.071845 +RE_108 = 3.0219593458E-03 + progress = 0.068466 +RE_109 = 2.8442784744E-03 + progress = 0.058797 +RE_110 = 2.8139956486E-03 + progress = 0.010647 +RE_111 = 2.5373092648E-03 + progress = 0.098325 +RE_112 = 2.5690875356E-03 - progress =-0.012524 +RE_113 = 2.3984401398E-03 + progress = 0.066423 +RE_114 = 2.3845030043E-03 + progress = 0.005811 +RE_115 = 2.2949955581E-03 + progress = 0.037537 +RE_116 = 1.9173906061E-03 + progress = 0.164534 +RE_117 = 1.6964847035E-03 + progress = 0.115212 +RE_118 = 1.4882434382E-03 + progress = 0.122749 +RE_119 = 1.3890158227E-03 + progress = 0.066674 +RE_120 = 1.2909652165E-03 + progress = 0.070590 +RE_121 = 1.2451062834E-03 + progress = 0.035523 +RE_122 = 1.2210623768E-03 + progress = 0.019311 +RE_123 = 1.2263406090E-03 - progress =-0.004323 +RE_124 = 1.2062200046E-03 + progress = 0.016407 +RE_125 = 1.1548377641E-03 + progress = 0.042598 +RE_126 = 9.0296036559E-04 + progress = 0.218106 +RE_127 = 8.2965050596E-04 + progress = 0.081188 +RE_128 = 7.7144286834E-04 + progress = 0.070159 +RE_129 = 7.1791585556E-04 + progress = 0.069386 +RE_130 = 6.6275082014E-04 + progress = 0.076841 +RE_131 = 6.5301422105E-04 + progress = 0.014691 +RE_132 = 6.1778134676E-04 + progress = 0.053954 +RE_133 = 6.1820419500E-04 - progress =-0.000684 +RE_134 = 6.0064881025E-04 + progress = 0.028397 +RE_135 = 5.9453017976E-04 + progress = 0.010187 +RE_136 = 5.7548635484E-04 + progress = 0.032032 +RE_137 = 5.5140188065E-04 + progress = 0.041851 +RE_138 = 5.1329356898E-04 + progress = 0.069112 +RE_139 = 4.8693586490E-04 + progress = 0.051350 +RE_140 = 4.7134069954E-04 + progress = 0.032027 +RE_141 = 3.8967616288E-04 + progress = 0.173260 +RE_142 = 3.7461506893E-04 + progress = 0.038650 +RE_143 = 3.6503496224E-04 + progress = 0.025573 +RE_144 = 3.5524622368E-04 + progress = 0.026816 +RE_145 = 3.1810959842E-04 + progress = 0.104538 +RE_146 = 3.0845608353E-04 + progress = 0.030347 +RE_147 = 2.9901183683E-04 + progress = 0.030618 +RE_148 = 2.9826835789E-04 + progress = 0.002486 +RE_149 = 2.9633400673E-04 + progress = 0.006485 +RE_150 = 3.0150809442E-04 - progress =-0.017460 +RE_151 = 2.9625559125E-04 + progress = 0.017421 +RE_152 = 2.9061784017E-04 + progress = 0.019030 +RE_153 = 2.9009677594E-04 + progress = 0.001793 +RE_154 = 2.8787772934E-04 + progress = 0.007649 +RE_155 = 2.6957594453E-04 + progress = 0.063575 +RE_156 = 2.6039338752E-04 + progress = 0.034063 +RE_157 = 1.6332100575E-04 + progress = 0.372791 +RE_158 = 1.4886295414E-04 + progress = 0.088525 +RE_159 = 1.1378749935E-04 + progress = 0.235622 +RE_160 = 1.1164286582E-04 + progress = 0.018848 +RE_161 = 1.1049748583E-04 + progress = 0.010259 +RE_162 = 1.0984280523E-04 + progress = 0.005925 +RE_163 = 1.0620069855E-04 + progress = 0.033157 +RE_164 = 1.0618524588E-04 + progress = 0.000146 +RE_165 = 1.0688367530E-04 - progress =-0.006577 +RE_166 = 1.0422095918E-04 + progress = 0.024912 +RE_167 = 9.2360415925E-05 + progress = 0.113802 +RE_168 = 8.5602316951E-05 + progress = 0.073171 +RE_169 = 8.1852956471E-05 + progress = 0.043800 +RE_170 = 8.0114788969E-05 + progress = 0.021235 +RE_171 = 8.0059103409E-05 + progress = 0.000695 +RE_172 = 7.9590377980E-05 + progress = 0.005855 +RE_173 = 7.4150691020E-05 + progress = 0.068346 +RE_174 = 7.3484319042E-05 + progress = 0.008987 +RE_175 = 5.8154313765E-05 + progress = 0.208616 +RE_176 = 5.2451426589E-05 + progress = 0.098065 +RE_177 = 4.8588617568E-05 + progress = 0.073645 +RE_178 = 4.8435169387E-05 + progress = 0.003158 +RE_179 = 4.5507805549E-05 + progress = 0.060439 +RE_180 = 4.2868408488E-05 + progress = 0.057999 +RE_181 = 4.0774931241E-05 + progress = 0.048835 +RE_182 = 3.9814371501E-05 + progress = 0.023558 +RE_183 = 3.9629981505E-05 + progress = 0.004631 +RE_184 = 3.7544804596E-05 + progress = 0.052616 +RE_185 = 3.5139018464E-05 + progress = 0.064078 +RE_186 = 3.3906832028E-05 + progress = 0.035066 +RE_187 = 3.3601157015E-05 + progress = 0.009015 +RE_188 = 2.8933839656E-05 + progress = 0.138903 +RE_189 = 2.7084362796E-05 + progress = 0.063921 +RE_190 = 2.6571092423E-05 + progress = 0.018951 +RE_191 = 2.5427343870E-05 + progress = 0.043045 +RE_192 = 2.2690081323E-05 + progress = 0.107650 +RE_193 = 2.2420823843E-05 + progress = 0.011867 +RE_194 = 2.1735496281E-05 + progress = 0.030567 +RE_195 = 2.1436876055E-05 + progress = 0.013739 +RE_196 = 2.1460827391E-05 - progress =-0.001117 +RE_197 = 2.1472804964E-05 - progress =-0.000558 +RE_198 = 2.1039005192E-05 + progress = 0.020202 +RE_199 = 2.0457384862E-05 + progress = 0.027645 +RE_200 = 2.0566730645E-05 - progress =-0.005345 +RE_201 = 2.0735798620E-05 - progress =-0.008220 +RE_202 = 2.0976521271E-05 - progress =-0.011609 +RE_203 = 2.0837388744E-05 -+ progress = 0.006633 +RE_204 = 2.0580392385E-05 -+ progress = 0.012333 +RE_205 = 2.0371600955E-05 + progress = 0.010145 +RE_206 = 1.9949235330E-05 + progress = 0.020733 +RE_207 = 1.9675383353E-05 + progress = 0.013727 +RE_208 = 1.9266195007E-05 + progress = 0.020797 +RE_209 = 1.6661735489E-05 + progress = 0.135183 +RE_210 = 1.5783327234E-05 + progress = 0.052720 +RE_211 = 1.2544099702E-05 + progress = 0.205231 +RE_212 = 1.0174575454E-05 + progress = 0.188896 +RE_213 = 8.3055620441E-06 + progress = 0.183694 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 213 +Total number of matrix-vector products: 213 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0952 +--Everything below is processor times-- +Total time: 0.0919 + Initialization time: 0.0136 + init interaction: 0.0000 + init Dmatrix: 0.0022 + FFT setup: 0.0107 + make particle: 0.0001 + Internal fields: 0.0775 + one solution: 0.0775 + matvec products: 0.0726 + incident beam: 0.0003 + init solver: 0.0005 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.62/CrossSec-Y new file mode 100644 index 00000000..b195ee4a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.62/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 1.357728637e-24 +Qext = 7.463587237e-29 +Cabs = 1.225133716e-24 +Qabs = 6.734698023e-29 +Cenh = 1.3577286372E-24 +Crad = 1.3259492100E-25 + +EELS and Cathodoluminescence + +Peels = 2.7007800262E-03 +Pcl = 2.6375647122E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.62/log new file mode 100644 index 00000000..4662e13d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.62/log @@ -0,0 +1,188 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.62 -grid 8 -lambda 342.49778570058356 -m 0.14 1.14 ' +lambda: 342.4977857 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 0.14+1.14i +Dipoles/lambda: 18.2665 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.39598209 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:-3906.255924+2429.436302i +x_0 = 0 +RE_000 = 1.0000000000E+00 +RE_001 = 1.0426853967E+00 - progress =-0.042685 +RE_002 = 1.0276552800E+00 -+ progress = 0.014415 +RE_003 = 9.7290010046E-01 + progress = 0.053282 +RE_004 = 1.0167621914E+00 - progress =-0.045084 +RE_005 = 8.5864225128E-01 + progress = 0.155513 +RE_006 = 8.5458641392E-01 + progress = 0.004724 +RE_007 = 7.0870699155E-01 + progress = 0.170702 +RE_008 = 6.9317850001E-01 + progress = 0.021911 +RE_009 = 6.2781442814E-01 + progress = 0.094296 +RE_010 = 6.0268200630E-01 + progress = 0.040032 +RE_011 = 5.0572980113E-01 + progress = 0.160868 +RE_012 = 3.9227560961E-01 + progress = 0.224338 +RE_013 = 3.8069281906E-01 + progress = 0.029527 +RE_014 = 3.6778905491E-01 + progress = 0.033895 +RE_015 = 3.3460163311E-01 + progress = 0.090235 +RE_016 = 2.6487066541E-01 + progress = 0.208400 +RE_017 = 2.5393050982E-01 + progress = 0.041304 +RE_018 = 2.1075392963E-01 + progress = 0.170033 +RE_019 = 1.9345927765E-01 + progress = 0.082061 +RE_020 = 1.8334305954E-01 + progress = 0.052291 +RE_021 = 1.6273116145E-01 + progress = 0.112423 +RE_022 = 1.5461774327E-01 + progress = 0.049858 +RE_023 = 1.4594282773E-01 + progress = 0.056106 +RE_024 = 1.4997760554E-01 - progress =-0.027646 +RE_025 = 1.2063503840E-01 + progress = 0.195646 +RE_026 = 1.2003782328E-01 + progress = 0.004951 +RE_027 = 1.1271677660E-01 + progress = 0.060989 +RE_028 = 1.0556327917E-01 + progress = 0.063464 +RE_029 = 1.0317557105E-01 + progress = 0.022619 +RE_030 = 1.0279675183E-01 + progress = 0.003672 +RE_031 = 9.9520642518E-02 + progress = 0.031870 +RE_032 = 8.7569330806E-02 + progress = 0.120089 +RE_033 = 7.7225907127E-02 + progress = 0.118117 +RE_034 = 6.1654217880E-02 + progress = 0.201638 +RE_035 = 5.8281971341E-02 + progress = 0.054696 +RE_036 = 4.6041576159E-02 + progress = 0.210020 +RE_037 = 3.3518075820E-02 + progress = 0.272004 +RE_038 = 3.0274631500E-02 + progress = 0.096767 +RE_039 = 2.5658112885E-02 + progress = 0.152488 +RE_040 = 2.2652540432E-02 + progress = 0.117139 +RE_041 = 2.2324779932E-02 + progress = 0.014469 +RE_042 = 1.8241523273E-02 + progress = 0.182902 +RE_043 = 1.7705762879E-02 + progress = 0.029370 +RE_044 = 1.4334653428E-02 + progress = 0.190396 +RE_045 = 1.3661799252E-02 + progress = 0.046939 +RE_046 = 1.4550822955E-02 - progress =-0.065074 +RE_047 = 1.3541816413E-02 + progress = 0.069344 +RE_048 = 1.3836698304E-02 - progress =-0.021776 +RE_049 = 1.3280139108E-02 + progress = 0.040223 +RE_050 = 9.7929834035E-03 + progress = 0.262584 +RE_051 = 8.6084871257E-03 + progress = 0.120954 +RE_052 = 7.7184879080E-03 + progress = 0.103386 +RE_053 = 7.7143485620E-03 + progress = 0.000536 +RE_054 = 6.6167612224E-03 + progress = 0.142279 +RE_055 = 4.8608127829E-03 + progress = 0.265379 +RE_056 = 4.0566528438E-03 + progress = 0.165437 +RE_057 = 3.6290815221E-03 + progress = 0.105400 +RE_058 = 3.4714687502E-03 + progress = 0.043430 +RE_059 = 3.2069884467E-03 + progress = 0.076187 +RE_060 = 3.2287877598E-03 - progress =-0.006797 +RE_061 = 2.9476352195E-03 + progress = 0.087077 +RE_062 = 2.5564964127E-03 + progress = 0.132696 +RE_063 = 2.5109196963E-03 + progress = 0.017828 +RE_064 = 2.2474969583E-03 + progress = 0.104911 +RE_065 = 1.6572718586E-03 + progress = 0.262614 +RE_066 = 1.4056995399E-03 + progress = 0.151799 +RE_067 = 1.1060895874E-03 + progress = 0.213139 +RE_068 = 1.0668386579E-03 + progress = 0.035486 +RE_069 = 1.0996589046E-03 - progress =-0.030764 +RE_070 = 1.0057848864E-03 + progress = 0.085366 +RE_071 = 7.7973256887E-04 + progress = 0.224752 +RE_072 = 7.2318128425E-04 + progress = 0.072527 +RE_073 = 6.8054005268E-04 + progress = 0.058963 +RE_074 = 6.2547797137E-04 + progress = 0.080909 +RE_075 = 6.0802643191E-04 + progress = 0.027901 +RE_076 = 5.3551348734E-04 + progress = 0.119260 +RE_077 = 4.8599524820E-04 + progress = 0.092469 +RE_078 = 4.8723176128E-04 - progress =-0.002544 +RE_079 = 4.2877960348E-04 + progress = 0.119968 +RE_080 = 3.7426672487E-04 + progress = 0.127135 +RE_081 = 3.3532430630E-04 + progress = 0.104050 +RE_082 = 3.3888489661E-04 - progress =-0.010618 +RE_083 = 3.4251838106E-04 - progress =-0.010722 +RE_084 = 3.1308750138E-04 + progress = 0.085925 +RE_085 = 3.0556347626E-04 + progress = 0.024032 +RE_086 = 2.9915347267E-04 + progress = 0.020978 +RE_087 = 2.3718502717E-04 + progress = 0.207146 +RE_088 = 1.9099632185E-04 + progress = 0.194737 +RE_089 = 1.7776412796E-04 + progress = 0.069280 +RE_090 = 1.7488837049E-04 + progress = 0.016177 +RE_091 = 1.7054627458E-04 + progress = 0.024828 +RE_092 = 1.6357885560E-04 + progress = 0.040854 +RE_093 = 1.6517649289E-04 - progress =-0.009767 +RE_094 = 1.4374101040E-04 + progress = 0.129773 +RE_095 = 1.4664190454E-04 - progress =-0.020181 +RE_096 = 1.3782201214E-04 + progress = 0.060146 +RE_097 = 1.3870381443E-04 - progress =-0.006398 +RE_098 = 1.2845475404E-04 + progress = 0.073892 +RE_099 = 1.2668762739E-04 + progress = 0.013757 +RE_100 = 1.1466527454E-04 + progress = 0.094898 +RE_101 = 1.1142586408E-04 + progress = 0.028251 +RE_102 = 8.2845815255E-05 + progress = 0.256494 +RE_103 = 6.4791685864E-05 + progress = 0.217924 +RE_104 = 6.6892731715E-05 - progress =-0.032428 +RE_105 = 6.8361656601E-05 - progress =-0.021959 +RE_106 = 6.7872891614E-05 -+ progress = 0.007150 +RE_107 = 6.7843591244E-05 -+ progress = 0.000432 +RE_108 = 6.6449340741E-05 -+ progress = 0.020551 +RE_109 = 6.8272765772E-05 - progress =-0.027441 +RE_110 = 6.3044822437E-05 + progress = 0.076574 +RE_111 = 5.4787504426E-05 + progress = 0.130975 +RE_112 = 5.2376271159E-05 + progress = 0.044011 +RE_113 = 3.1447038733E-05 + progress = 0.399594 +RE_114 = 2.7914393013E-05 + progress = 0.112336 +RE_115 = 1.9853768402E-05 + progress = 0.288762 +RE_116 = 1.6975169167E-05 + progress = 0.144990 +RE_117 = 1.5824127425E-05 + progress = 0.067807 +RE_118 = 1.4881422054E-05 + progress = 0.059574 +RE_119 = 1.4943327637E-05 - progress =-0.004160 +RE_120 = 1.4204820692E-05 + progress = 0.049421 +RE_121 = 1.4278394942E-05 - progress =-0.005180 +RE_122 = 1.3141302109E-05 + progress = 0.079637 +RE_123 = 1.2402148369E-05 + progress = 0.056247 +RE_124 = 1.2007579332E-05 + progress = 0.031815 +RE_125 = 9.5354344735E-06 + progress = 0.205882 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 125 +Total number of matrix-vector products: 125 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0647 +--Everything below is processor times-- +Total time: 0.0629 + Initialization time: 0.0143 + init interaction: 0.0000 + init Dmatrix: 0.0021 + FFT setup: 0.0116 + make particle: 0.0001 + Internal fields: 0.0479 + one solution: 0.0479 + matvec products: 0.0442 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0004 + matvec products: 0.0004 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.74/CrossSec-Y new file mode 100644 index 00000000..fcdc4721 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 7.589786242e-25 +Qext = 4.17219098e-29 +Cabs = 6.797193412e-25 +Qabs = 3.736493774e-29 +Cenh = 7.5897862421E-25 +Crad = 7.9259283007E-26 + +EELS and Cathodoluminescence + +Peels = 1.4613113176E-03 +Pcl = 1.5260309525E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.74/log new file mode 100644 index 00000000..6265eec9 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.74/log @@ -0,0 +1,134 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.74 -grid 8 -lambda 331.5085519347894 -m 0.17 0.83 ' +lambda: 331.5085519 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 0.17+0.83i +Dipoles/lambda: 17.6805 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.442257739 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:-1799.858742+710.456259i +x_0 = E_inc +RE_000 = 8.4655457560E-01 +RE_001 = 8.8105564745E-01 - progress =-0.040755 +RE_002 = 7.9446244079E-01 + progress = 0.098283 +RE_003 = 6.8220706210E-01 + progress = 0.141297 +RE_004 = 6.4612291130E-01 + progress = 0.052893 +RE_005 = 5.2709230102E-01 + progress = 0.184223 +RE_006 = 3.9443943346E-01 + progress = 0.251669 +RE_007 = 3.6063262611E-01 + progress = 0.085708 +RE_008 = 3.0347053790E-01 + progress = 0.158505 +RE_009 = 3.1979119559E-01 - progress =-0.053780 +RE_010 = 2.2591091893E-01 + progress = 0.293567 +RE_011 = 2.2830220721E-01 - progress =-0.010585 +RE_012 = 1.7048622431E-01 + progress = 0.253243 +RE_013 = 1.5703678691E-01 + progress = 0.078889 +RE_014 = 1.3047854990E-01 + progress = 0.169121 +RE_015 = 1.2569252088E-01 + progress = 0.036681 +RE_016 = 7.9658762759E-02 + progress = 0.366241 +RE_017 = 6.8056226871E-02 + progress = 0.145653 +RE_018 = 4.7052996608E-02 + progress = 0.308616 +RE_019 = 4.3890491987E-02 + progress = 0.067212 +RE_020 = 3.9048461823E-02 + progress = 0.110321 +RE_021 = 3.4507124188E-02 + progress = 0.116300 +RE_022 = 3.1578217949E-02 + progress = 0.084878 +RE_023 = 3.0991197599E-02 + progress = 0.018589 +RE_024 = 2.5736757715E-02 + progress = 0.169546 +RE_025 = 2.0381297735E-02 + progress = 0.208086 +RE_026 = 2.0471367928E-02 - progress =-0.004419 +RE_027 = 1.5176843941E-02 + progress = 0.258631 +RE_028 = 1.3289952206E-02 + progress = 0.124327 +RE_029 = 1.1135044969E-02 + progress = 0.162146 +RE_030 = 1.0596184465E-02 + progress = 0.048393 +RE_031 = 7.7896989367E-03 + progress = 0.264858 +RE_032 = 7.6685151636E-03 + progress = 0.015557 +RE_033 = 4.3612624816E-03 + progress = 0.431277 +RE_034 = 4.0643252098E-03 + progress = 0.068085 +RE_035 = 3.0173419132E-03 + progress = 0.257603 +RE_036 = 2.7910617615E-03 + progress = 0.074993 +RE_037 = 2.1320452272E-03 + progress = 0.236117 +RE_038 = 1.6380864677E-03 + progress = 0.231683 +RE_039 = 1.5396693670E-03 + progress = 0.060081 +RE_040 = 1.6279097762E-03 - progress =-0.057311 +RE_041 = 1.2422588209E-03 + progress = 0.236899 +RE_042 = 8.8250404589E-04 + progress = 0.289597 +RE_043 = 9.2013970389E-04 - progress =-0.042646 +RE_044 = 6.0846412467E-04 + progress = 0.338726 +RE_045 = 6.4633331149E-04 - progress =-0.062237 +RE_046 = 5.8347904005E-04 + progress = 0.097247 +RE_047 = 4.8003286857E-04 + progress = 0.177292 +RE_048 = 4.1720467315E-04 + progress = 0.130883 +RE_049 = 4.4970169196E-04 - progress =-0.077892 +RE_050 = 2.7826636344E-04 + progress = 0.381220 +RE_051 = 2.2279481034E-04 + progress = 0.199347 +RE_052 = 1.7409909699E-04 + progress = 0.218568 +RE_053 = 1.2471806673E-04 + progress = 0.283637 +RE_054 = 9.1969496614E-05 + progress = 0.262581 +RE_055 = 7.3080685839E-05 + progress = 0.205381 +RE_056 = 6.9391787836E-05 + progress = 0.050477 +RE_057 = 5.9261322766E-05 + progress = 0.145989 +RE_058 = 4.8400217039E-05 + progress = 0.183275 +RE_059 = 2.7996834673E-05 + progress = 0.421556 +RE_060 = 2.8083578593E-05 - progress =-0.003098 +RE_061 = 3.1322615477E-05 - progress =-0.115336 +RE_062 = 2.6139791950E-05 + progress = 0.165466 +RE_063 = 2.1216294440E-05 + progress = 0.188353 +RE_064 = 1.8502186324E-05 + progress = 0.127926 +RE_065 = 1.9123820452E-05 - progress =-0.033598 +RE_066 = 1.6141214481E-05 + progress = 0.155963 +RE_067 = 1.3239846333E-05 + progress = 0.179749 +RE_068 = 1.2830555932E-05 + progress = 0.030914 +RE_069 = 1.2519273277E-05 + progress = 0.024261 +RE_070 = 1.0333649875E-05 + progress = 0.174581 +RE_071 = 6.6500126281E-06 + progress = 0.356470 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 71 +Total number of matrix-vector products: 72 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0454 +--Everything below is processor times-- +Total time: 0.0433 + Initialization time: 0.0136 + init interaction: 0.0000 + init Dmatrix: 0.0022 + FFT setup: 0.0108 + make particle: 0.0001 + Internal fields: 0.0289 + one solution: 0.0289 + matvec products: 0.0263 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0004 + matvec products: 0.0004 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.87/CrossSec-Y new file mode 100644 index 00000000..ec92022a --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.87/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.085068687e-25 +Qext = 1.146185741e-29 +Cabs = 2.01430999e-25 +Qabs = 1.107288888e-29 +Cenh = 2.0850686870E-25 +Crad = 7.0758696852E-27 + +EELS and Cathodoluminescence + +Peels = 3.8796648186E-04 +Pcl = 1.3165994411E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.87/log new file mode 100644 index 00000000..2a70e5c8 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.87/log @@ -0,0 +1,72 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.87 -grid 8 -lambda 320.3726057457655 -m 0.81 0.39 ' +lambda: 320.3726057 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 0.81+0.39i +Dipoles/lambda: 17.0865 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.492389693 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:-198.8718888+447.2426093i +x_0 = E_inc +RE_000 = 2.1706492137E-01 +RE_001 = 1.5526453105E-01 + progress = 0.284709 +RE_002 = 1.9814815829E-02 + progress = 0.872380 +RE_003 = 9.2579297414E-03 + progress = 0.532777 +RE_004 = 3.0176132858E-03 + progress = 0.674051 +RE_005 = 6.1711100089E-04 + progress = 0.795497 +RE_006 = 1.5852394340E-04 + progress = 0.743119 +RE_007 = 5.1794431502E-05 + progress = 0.673271 +RE_008 = 1.7263279224E-05 + progress = 0.666696 +RE_009 = 7.3898182732E-06 + progress = 0.571934 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 9 +Total number of matrix-vector products: 10 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0197 +--Everything below is processor times-- +Total time: 0.0188 + Initialization time: 0.0142 + init interaction: 0.0000 + init Dmatrix: 0.0018 + FFT setup: 0.0116 + make particle: 0.0001 + Internal fields: 0.0040 + one solution: 0.0040 + matvec products: 0.0034 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.99/CrossSec-Y new file mode 100644 index 00000000..f3d2dac7 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.99/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 2.677369885e-25 +Qext = 1.471780381e-29 +Cabs = 2.552313611e-25 +Qabs = 1.403035538e-29 +Cenh = 2.6773698852E-25 +Crad = 1.2505627461E-26 + +EELS and Cathodoluminescence + +Peels = 4.8319261042E-04 +Pcl = 2.2569264005E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.99/log new file mode 100644 index 00000000..6ca9b238 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.99/log @@ -0,0 +1,74 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.99 -grid 8 -lambda 310.737339407547 -m 1.13 0.62 ' +lambda: 310.7373394 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 1.13+0.62i +Dipoles/lambda: 16.5727 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.538665342 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:251.7318581+640.382904i +x_0 = E_inc +RE_000 = 3.0870275659E-01 +RE_001 = 2.3948751356E-01 + progress = 0.224213 +RE_002 = 4.8805865669E-02 + progress = 0.796207 +RE_003 = 2.8809401974E-02 + progress = 0.409714 +RE_004 = 1.3029903679E-02 + progress = 0.547720 +RE_005 = 3.4977223684E-03 + progress = 0.731562 +RE_006 = 1.0529898183E-03 + progress = 0.698950 +RE_007 = 4.2762380180E-04 + progress = 0.593896 +RE_008 = 2.0977413574E-04 + progress = 0.509442 +RE_009 = 8.7985013279E-05 + progress = 0.580573 +RE_010 = 1.7342821992E-05 + progress = 0.802889 +RE_011 = 9.0989344970E-06 + progress = 0.475349 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 11 +Total number of matrix-vector products: 12 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0202 +--Everything below is processor times-- +Total time: 0.0195 + Initialization time: 0.0143 + init interaction: 0.0000 + init Dmatrix: 0.0021 + FFT setup: 0.0116 + make particle: 0.0001 + Internal fields: 0.0045 + one solution: 0.0045 + matvec products: 0.0039 + incident beam: 0.0003 + init solver: 0.0004 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.12/CrossSec-Y new file mode 100644 index 00000000..8afc2571 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.12/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.30715725e-25 +Qext = 1.817981589e-29 +Cabs = 3.064168628e-25 +Qabs = 1.684408006e-29 +Cenh = 3.3071572504E-25 +Crad = 2.4298862286E-26 + +EELS and Cathodoluminescence + +Peels = 5.7801942661E-04 +Pcl = 4.2469146104E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.12/log new file mode 100644 index 00000000..40acf6b1 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.12/log @@ -0,0 +1,79 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.12 -grid 8 -lambda 300.9325204456584 -m 1.34 0.96 ' +lambda: 300.9325204 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 1.34+0.96i +Dipoles/lambda: 16.0497 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.588797295 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:661.7816037+816.3259689i +x_0 = E_inc +RE_000 = 4.7698464410E-01 +RE_001 = 4.1986032537E-01 + progress = 0.119761 +RE_002 = 1.4794942855E-01 + progress = 0.647622 +RE_003 = 1.0738788010E-01 + progress = 0.274158 +RE_004 = 6.8918204561E-02 + progress = 0.358231 +RE_005 = 2.9469781004E-02 + progress = 0.572395 +RE_006 = 1.2286309234E-02 + progress = 0.583088 +RE_007 = 6.9077613889E-03 + progress = 0.437768 +RE_008 = 5.1005831559E-03 + progress = 0.261616 +RE_009 = 3.2146211351E-03 + progress = 0.369754 +RE_010 = 8.0145167379E-04 + progress = 0.750685 +RE_011 = 6.0872315323E-04 + progress = 0.240474 +RE_012 = 2.7740933595E-04 + progress = 0.544277 +RE_013 = 2.6595949355E-04 + progress = 0.041274 +RE_014 = 8.2324109670E-05 + progress = 0.690464 +RE_015 = 2.4782088648E-05 + progress = 0.698969 +RE_016 = 8.8402962397E-06 + progress = 0.643279 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 16 +Total number of matrix-vector products: 17 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0222 +--Everything below is processor times-- +Total time: 0.0219 + Initialization time: 0.0144 + init interaction: 0.0000 + init Dmatrix: 0.0020 + FFT setup: 0.0117 + make particle: 0.0001 + Internal fields: 0.0068 + one solution: 0.0068 + matvec products: 0.0060 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0004 + matvec products: 0.0004 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.24/CrossSec-Y new file mode 100644 index 00000000..bfab2281 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.24/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.53220068e-25 +Qext = 1.941690496e-29 +Cabs = 3.23433757e-25 +Qabs = 1.77795179e-29 +Cenh = 3.5322006796E-25 +Crad = 2.9786310996E-26 + +EELS and Cathodoluminescence + +Peels = 5.9987991128E-04 +Pcl = 5.0586620688E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.24/log new file mode 100644 index 00000000..8d567b90 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.24/log @@ -0,0 +1,83 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.24 -grid 8 -lambda 292.4155623198378 -m 1.39 1.16 ' +lambda: 292.4155623 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 1.39+1.16i +Dipoles/lambda: 15.5955 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.635072945 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:859.1393928+890.8704086i +x_0 = E_inc +RE_000 = 5.6739623828E-01 +RE_001 = 5.2798654141E-01 + progress = 0.069457 +RE_002 = 2.2492041357E-01 + progress = 0.574004 +RE_003 = 1.7123091262E-01 + progress = 0.238704 +RE_004 = 1.2306301430E-01 + progress = 0.281304 +RE_005 = 6.1998842103E-02 + progress = 0.496202 +RE_006 = 2.9715673122E-02 + progress = 0.520706 +RE_007 = 1.8657505320E-02 + progress = 0.372133 +RE_008 = 1.6099628666E-02 + progress = 0.137096 +RE_009 = 1.0889799312E-02 + progress = 0.323599 +RE_010 = 3.2571071307E-03 + progress = 0.700903 +RE_011 = 2.8027409617E-03 + progress = 0.139500 +RE_012 = 2.3122889967E-03 + progress = 0.174990 +RE_013 = 1.8190003160E-03 + progress = 0.213333 +RE_014 = 5.5788972043E-04 + progress = 0.693299 +RE_015 = 1.9797861190E-04 + progress = 0.645129 +RE_016 = 8.7474876814E-05 + progress = 0.558160 +RE_017 = 6.6736594436E-05 + progress = 0.237077 +RE_018 = 4.1071912344E-05 + progress = 0.384567 +RE_019 = 1.5260214489E-05 + progress = 0.628451 +RE_020 = 8.3865285255E-06 + progress = 0.450432 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 20 +Total number of matrix-vector products: 21 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0235 +--Everything below is processor times-- +Total time: 0.0231 + Initialization time: 0.0147 + init interaction: 0.0000 + init Dmatrix: 0.0020 + FFT setup: 0.0120 + make particle: 0.0001 + Internal fields: 0.0077 + one solution: 0.0077 + matvec products: 0.0068 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.36/CrossSec-Y new file mode 100644 index 00000000..d36d9ec1 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.36/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.531120479e-25 +Qext = 1.941096697e-29 +Cabs = 3.218221777e-25 +Qabs = 1.769092757e-29 +Cenh = 3.5311204785E-25 +Crad = 3.1289870203E-26 + +EELS and Cathodoluminescence + +Peels = 5.8319105169E-04 +Pcl = 5.1677569264E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.36/log new file mode 100644 index 00000000..624ed4c3 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.36/log @@ -0,0 +1,85 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.36 -grid 8 -lambda 284.36742757709 -m 1.41 1.26 ' +lambda: 284.3674276 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 1.41+1.26i +Dipoles/lambda: 15.1663 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.681348594 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:957.3468669+912.2846074i +x_0 = E_inc +RE_000 = 6.1194820041E-01 +RE_001 = 5.9094637105E-01 + progress = 0.034320 +RE_002 = 2.7198664003E-01 + progress = 0.539744 +RE_003 = 2.0954933333E-01 + progress = 0.229560 +RE_004 = 1.5932829998E-01 + progress = 0.239662 +RE_005 = 8.5222503776E-02 + progress = 0.465114 +RE_006 = 4.3617200876E-02 + progress = 0.488196 +RE_007 = 2.8546560479E-02 + progress = 0.345521 +RE_008 = 2.6784165047E-02 + progress = 0.061738 +RE_009 = 1.7257455391E-02 + progress = 0.355684 +RE_010 = 5.9747717165E-03 + progress = 0.653786 +RE_011 = 5.3981504754E-03 + progress = 0.096509 +RE_012 = 5.8799326496E-03 - progress =-0.089249 +RE_013 = 3.9813471462E-03 + progress = 0.322892 +RE_014 = 1.2837567350E-03 + progress = 0.677557 +RE_015 = 5.2001043649E-04 + progress = 0.594931 +RE_016 = 2.6464904739E-04 + progress = 0.491070 +RE_017 = 1.9664240257E-04 + progress = 0.256969 +RE_018 = 1.2147508239E-04 + progress = 0.382254 +RE_019 = 4.5270198642E-05 + progress = 0.627329 +RE_020 = 2.6613798799E-05 + progress = 0.412112 +RE_021 = 1.0652066404E-05 + progress = 0.599754 +RE_022 = 6.3122768245E-06 + progress = 0.407413 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 22 +Total number of matrix-vector products: 23 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0242 +--Everything below is processor times-- +Total time: 0.0236 + Initialization time: 0.0143 + init interaction: 0.0000 + init Dmatrix: 0.0021 + FFT setup: 0.0116 + make particle: 0.0001 + Internal fields: 0.0086 + one solution: 0.0086 + matvec products: 0.0077 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.49/CrossSec-Y new file mode 100644 index 00000000..d2c52ff4 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.49/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.481606966e-25 +Qext = 1.913878562e-29 +Cabs = 3.169020667e-25 +Qabs = 1.742046353e-29 +Cenh = 3.4816069664E-25 +Crad = 3.1258629936E-26 + +EELS and Cathodoluminescence + +Peels = 5.5836502506E-04 +Pcl = 5.0131234962E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.49/log new file mode 100644 index 00000000..ddbfc23d --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.49/log @@ -0,0 +1,87 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.49 -grid 8 -lambda 276.1340722129426 -m 1.41 1.33 ' +lambda: 276.1340722 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 1.41+1.33i +Dipoles/lambda: 14.7272 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.731480548 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:1022.023001+932.3306512i +x_0 = E_inc +RE_000 = 6.4626343689E-01 +RE_001 = 6.4588307321E-01 + progress = 0.000589 +RE_002 = 3.1354277273E-01 + progress = 0.514552 +RE_003 = 2.4138163826E-01 + progress = 0.230148 +RE_004 = 1.9194743536E-01 + progress = 0.204797 +RE_005 = 1.0636089547E-01 + progress = 0.445885 +RE_006 = 5.6629569023E-02 + progress = 0.467572 +RE_007 = 3.7982293354E-02 + progress = 0.329285 +RE_008 = 3.7879931016E-02 + progress = 0.002695 +RE_009 = 2.2640256004E-02 + progress = 0.402315 +RE_010 = 9.0687799991E-03 + progress = 0.599440 +RE_011 = 8.4797980542E-03 + progress = 0.064946 +RE_012 = 9.0073956830E-03 - progress =-0.062218 +RE_013 = 5.7469551251E-03 + progress = 0.361974 +RE_014 = 2.2846113516E-03 + progress = 0.602466 +RE_015 = 1.1107828326E-03 + progress = 0.513798 +RE_016 = 6.1051749715E-04 + progress = 0.450372 +RE_017 = 3.9000519452E-04 + progress = 0.361189 +RE_018 = 2.4761538214E-04 + progress = 0.365097 +RE_019 = 9.3150943341E-05 + progress = 0.623808 +RE_020 = 5.8030767245E-05 + progress = 0.377024 +RE_021 = 2.9024524791E-05 + progress = 0.499842 +RE_022 = 2.9200744026E-05 - progress =-0.006071 +RE_023 = 1.1774859040E-05 + progress = 0.596762 +RE_024 = 5.0213761680E-06 + progress = 0.573551 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 24 +Total number of matrix-vector products: 25 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0257 +--Everything below is processor times-- +Total time: 0.0245 + Initialization time: 0.0146 + init interaction: 0.0000 + init Dmatrix: 0.0021 + FFT setup: 0.0119 + make particle: 0.0001 + Internal fields: 0.0092 + one solution: 0.0092 + matvec products: 0.0084 + incident beam: 0.0003 + init solver: 0.0004 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.61/CrossSec-Y new file mode 100644 index 00000000..4c74471e --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.61/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.44675774e-25 +Qext = 1.89472155e-29 +Cabs = 3.143680644e-25 +Qabs = 1.728116657e-29 +Cenh = 3.4467577402E-25 +Crad = 3.0307709639E-26 + +EELS and Cathodoluminescence + +Peels = 5.3838709268E-04 +Pcl = 4.7340953176E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.61/log new file mode 100644 index 00000000..385a3492 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.61/log @@ -0,0 +1,87 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.61 -grid 8 -lambda 268.9462004850569 -m 1.38 1.37 ' +lambda: 268.9462005 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 1.38+1.37i +Dipoles/lambda: 14.3438 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.777756197 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:1053.697189+969.7372677i +x_0 = E_inc +RE_000 = 6.7450471587E-01 +RE_001 = 6.9435303152E-01 - progress =-0.029427 +RE_002 = 3.5008579179E-01 + progress = 0.495810 +RE_003 = 2.6688600121E-01 + progress = 0.237655 +RE_004 = 2.1947135686E-01 + progress = 0.177659 +RE_005 = 1.2362982175E-01 + progress = 0.436693 +RE_006 = 6.6642612640E-02 + progress = 0.460950 +RE_007 = 4.5226626180E-02 + progress = 0.321356 +RE_008 = 4.6970328080E-02 - progress =-0.038555 +RE_009 = 2.6158934735E-02 + progress = 0.443075 +RE_010 = 1.2092531167E-02 + progress = 0.537728 +RE_011 = 1.1772330431E-02 + progress = 0.026479 +RE_012 = 1.1285279499E-02 + progress = 0.041373 +RE_013 = 6.8202078750E-03 + progress = 0.395655 +RE_014 = 3.2838109625E-03 + progress = 0.518517 +RE_015 = 1.9221228152E-03 + progress = 0.414667 +RE_016 = 1.0879180684E-03 + progress = 0.434002 +RE_017 = 5.8448603078E-04 + progress = 0.462748 +RE_018 = 3.8850393600E-04 + progress = 0.335307 +RE_019 = 1.4710672856E-04 + progress = 0.621351 +RE_020 = 9.6833829760E-05 + progress = 0.341744 +RE_021 = 7.0198086705E-05 + progress = 0.275067 +RE_022 = 6.2578045274E-05 + progress = 0.108551 +RE_023 = 1.9764004216E-05 + progress = 0.684170 +RE_024 = 9.4230122031E-06 + progress = 0.523224 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 24 +Total number of matrix-vector products: 25 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0268 +--Everything below is processor times-- +Total time: 0.0260 + Initialization time: 0.0144 + init interaction: 0.0000 + init Dmatrix: 0.0021 + FFT setup: 0.0116 + make particle: 0.0001 + Internal fields: 0.0110 + one solution: 0.0110 + matvec products: 0.0095 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.74/CrossSec-Y new file mode 100644 index 00000000..8d00b264 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.74/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.374827862e-25 +Qext = 1.855180886e-29 +Cabs = 3.087804139e-25 +Qabs = 1.697400713e-29 +Cenh = 3.3748278622E-25 +Crad = 2.8702372325E-26 + +EELS and Cathodoluminescence + +Peels = 5.1269382846E-04 +Pcl = 4.3603791821E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.74/log new file mode 100644 index 00000000..ea8ee282 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.74/log @@ -0,0 +1,89 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.74 -grid 8 -lambda 261.57003886837816 -m 1.35 1.39 ' +lambda: 261.5700389 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 1.35+1.39i +Dipoles/lambda: 13.9504 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.827888151 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:1068.277746+1003.363357i +x_0 = E_inc +RE_000 = 6.9615160797E-01 +RE_001 = 7.3778151404E-01 - progress =-0.059800 +RE_002 = 3.8288717989E-01 + progress = 0.481029 +RE_003 = 2.8798148397E-01 + progress = 0.247869 +RE_004 = 2.4295803388E-01 + progress = 0.156341 +RE_005 = 1.3931471388E-01 + progress = 0.426589 +RE_006 = 7.4061601576E-02 + progress = 0.468386 +RE_007 = 5.0403064862E-02 + progress = 0.319444 +RE_008 = 5.3706047959E-02 - progress =-0.065531 +RE_009 = 2.8814653977E-02 + progress = 0.463475 +RE_010 = 1.6276427897E-02 + progress = 0.435134 +RE_011 = 1.7074709215E-02 - progress =-0.049045 +RE_012 = 1.4011793228E-02 + progress = 0.179383 +RE_013 = 7.8042303212E-03 + progress = 0.443024 +RE_014 = 4.3092900533E-03 + progress = 0.447826 +RE_015 = 2.8026902216E-03 + progress = 0.349617 +RE_016 = 1.5774550859E-03 + progress = 0.437164 +RE_017 = 7.7964171496E-04 + progress = 0.505760 +RE_018 = 5.1923001189E-04 + progress = 0.334015 +RE_019 = 2.1032404793E-04 + progress = 0.594931 +RE_020 = 1.4321011319E-04 + progress = 0.319098 +RE_021 = 1.4144900784E-04 + progress = 0.012297 +RE_022 = 7.7171845490E-05 + progress = 0.454419 +RE_023 = 2.6616222251E-05 + progress = 0.655104 +RE_024 = 1.3909868860E-05 + progress = 0.477391 +RE_025 = 1.3207468042E-05 + progress = 0.050497 +RE_026 = 6.3021009497E-06 + progress = 0.522838 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 26 +Total number of matrix-vector products: 27 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0257 +--Everything below is processor times-- +Total time: 0.0254 + Initialization time: 0.0144 + init interaction: 0.0000 + init Dmatrix: 0.0020 + FFT setup: 0.0117 + make particle: 0.0001 + Internal fields: 0.0103 + one solution: 0.0103 + matvec products: 0.0094 + incident beam: 0.0003 + init solver: 0.0004 + one iteration: 0.0004 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.86/CrossSec-Y new file mode 100644 index 00000000..4ec3e375 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.86/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.276598443e-25 +Qext = 1.801183068e-29 +Cabs = 3.00765921e-25 +Qabs = 1.653344143e-29 +Cenh = 3.2765984426E-25 +Crad = 2.6893923247E-26 + +EELS and Cathodoluminescence + +Peels = 4.8548046208E-04 +Pcl = 3.9847648450E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.86/log new file mode 100644 index 00000000..12649bec --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.86/log @@ -0,0 +1,89 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.86 -grid 8 -lambda 255.11151939014658 -m 1.33 1.39 ' +lambda: 255.1115194 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 1.33+1.39i +Dipoles/lambda: 13.6059 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.8741638 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:1064.917302+1024.108709i +x_0 = E_inc +RE_000 = 7.0696797712E-01 +RE_001 = 7.6797713084E-01 - progress =-0.086297 +RE_002 = 4.0510380236E-01 + progress = 0.472505 +RE_003 = 3.0069679541E-01 + progress = 0.257729 +RE_004 = 2.5684900534E-01 + progress = 0.145821 +RE_005 = 1.5049652346E-01 + progress = 0.414066 +RE_006 = 7.7651495407E-02 + progress = 0.484031 +RE_007 = 5.1913934460E-02 + progress = 0.331450 +RE_008 = 5.5524497134E-02 - progress =-0.069549 +RE_009 = 3.0682633315E-02 + progress = 0.447404 +RE_010 = 2.2781570333E-02 + progress = 0.257509 +RE_011 = 2.4434990797E-02 - progress =-0.072577 +RE_012 = 1.4359153373E-02 + progress = 0.412353 +RE_013 = 8.0381541721E-03 + progress = 0.440207 +RE_014 = 4.8598348024E-03 + progress = 0.395404 +RE_015 = 3.3106194248E-03 + progress = 0.318779 +RE_016 = 1.6975596041E-03 + progress = 0.487238 +RE_017 = 9.1160722958E-04 + progress = 0.462990 +RE_018 = 5.6827881132E-04 + progress = 0.376619 +RE_019 = 2.6501488564E-04 + progress = 0.533653 +RE_020 = 1.7795605624E-04 + progress = 0.328505 +RE_021 = 1.8562520244E-04 - progress =-0.043096 +RE_022 = 7.3026834028E-05 + progress = 0.606590 +RE_023 = 3.0730860988E-05 + progress = 0.579184 +RE_024 = 1.6518389409E-05 + progress = 0.462482 +RE_025 = 1.2250678571E-05 + progress = 0.258361 +RE_026 = 6.5130594303E-06 + progress = 0.468351 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 26 +Total number of matrix-vector products: 27 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0257 +--Everything below is processor times-- +Total time: 0.0255 + Initialization time: 0.0146 + init interaction: 0.0000 + init Dmatrix: 0.0021 + FFT setup: 0.0119 + make particle: 0.0001 + Internal fields: 0.0101 + one solution: 0.0101 + matvec products: 0.0092 + incident beam: 0.0002 + init solver: 0.0004 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.98/CrossSec-Y new file mode 100644 index 00000000..71ad72ad --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.98/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.181703927e-25 +Qext = 1.749018484e-29 +Cabs = 2.929477646e-25 +Qabs = 1.610366856e-29 +Cenh = 3.1817039274E-25 +Crad = 2.5222628113E-26 + +EELS and Cathodoluminescence + +Peels = 4.6006079618E-04 +Pcl = 3.6470842782E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.98/log new file mode 100644 index 00000000..23468996 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.98/log @@ -0,0 +1,89 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.98 -grid 8 -lambda 248.96425386267316 -m 1.31 1.39 ' +lambda: 248.9642539 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 1.31+1.39i +Dipoles/lambda: 13.2781 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.920439449 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:1061.536594+1045.464i +x_0 = E_inc +RE_000 = 7.1795717732E-01 +RE_001 = 7.9771154299E-01 - progress =-0.111085 +RE_002 = 4.2860612101E-01 + progress = 0.462705 +RE_003 = 3.1422182866E-01 + progress = 0.266875 +RE_004 = 2.6980784831E-01 + progress = 0.141346 +RE_005 = 1.6372584460E-01 + progress = 0.393176 +RE_006 = 8.6262867103E-02 + progress = 0.473126 +RE_007 = 5.3118783718E-02 + progress = 0.384222 +RE_008 = 5.5235598395E-02 - progress =-0.039851 +RE_009 = 3.3047282708E-02 + progress = 0.401703 +RE_010 = 3.0736820188E-02 + progress = 0.069914 +RE_011 = 2.4566525486E-02 + progress = 0.200746 +RE_012 = 1.1863826559E-02 + progress = 0.517073 +RE_013 = 7.5759178744E-03 + progress = 0.361427 +RE_014 = 5.5744666784E-03 + progress = 0.264186 +RE_015 = 4.0437618362E-03 + progress = 0.274592 +RE_016 = 1.8432912419E-03 + progress = 0.544164 +RE_017 = 1.0634701810E-03 + progress = 0.423059 +RE_018 = 6.0770983781E-04 + progress = 0.428560 +RE_019 = 3.4313982382E-04 + progress = 0.435356 +RE_020 = 2.2144668018E-04 + progress = 0.354646 +RE_021 = 2.1433887543E-04 + progress = 0.032097 +RE_022 = 7.1926863229E-05 + progress = 0.664425 +RE_023 = 3.7775180593E-05 + progress = 0.474811 +RE_024 = 1.8425212488E-05 + progress = 0.512240 +RE_025 = 1.2634066623E-05 + progress = 0.314306 +RE_026 = 8.8864658082E-06 + progress = 0.296627 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 26 +Total number of matrix-vector products: 27 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0241 +--Everything below is processor times-- +Total time: 0.0237 + Initialization time: 0.0131 + init interaction: 0.0000 + init Dmatrix: 0.0014 + FFT setup: 0.0113 + make particle: 0.0001 + Internal fields: 0.0098 + one solution: 0.0098 + matvec products: 0.0089 + incident beam: 0.0003 + init solver: 0.0004 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0003 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/5.11/CrossSec-Y new file mode 100644 index 00000000..785249f2 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/5.11/CrossSec-Y @@ -0,0 +1,11 @@ +Cext = 3.052592526e-25 +Qext = 1.678044493e-29 +Cabs = 2.81894868e-25 +Qabs = 1.549607839e-29 +Cenh = 3.0525925265E-25 +Crad = 2.3364384665E-26 + +EELS and Cathodoluminescence + +Peels = 4.3016269255E-04 +Pcl = 3.2924429089E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/5.11/log new file mode 100644 index 00000000..91f85f32 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/8/5.11/log @@ -0,0 +1,90 @@ +Generated by ADDA v.1.4.0-alpha +command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/5.11 -grid 8 -lambda 242.63052529082435 -m 1.3 1.38 ' +lambda: 242.6305253 +shape: sphere; diameter:150 +box dimensions: 8x8x8 +refractive index: 1.3+1.38i +Dipoles/lambda: 12.9403 +Required relative residual norm: 1e-05 +Total number of occupied dipoles: 280 +Volume-equivalent size parameter: 1.970571403 + +---In laboratory reference frame:--- +Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) +Incident propagation vector: (0,0,-1) +Incident polarization Y(par): (0,1,0) +Incident polarization X(per): (-1,0,0) + +Particle orientation: default + +Calculating no scattering matrices +Polarizability relation: 'Clausius-Mossotti' +Scattering quantities formulae: 'by Draine' +Interaction term prescription: 'as Point dipoles' +FFT algorithm: FFTW3 +Iterative Method: QMR (complex symmetric) +Symmetries: enforced by user (warning!) +Optimization is done for maximum speed +The FFT grid is: 16x16x16 +Memory usage for MatVec matrices: 0.2 MB +Total memory usage: 0.3 MB + +here we go, calc Y + +CoupleConstant:1048.846365+1054.596349i +x_0 = E_inc +RE_000 = 7.2195176419E-01 +RE_001 = 8.1990726796E-01 - progress =-0.135682 +RE_002 = 4.4634360563E-01 + progress = 0.455617 +RE_003 = 3.2346519102E-01 + progress = 0.275300 +RE_004 = 2.7593304350E-01 + progress = 0.146947 +RE_005 = 1.7623295960E-01 + progress = 0.361320 +RE_006 = 1.0687641656E-01 + progress = 0.393550 +RE_007 = 5.6183211629E-02 + progress = 0.474316 +RE_008 = 5.3380731426E-02 + progress = 0.049881 +RE_009 = 3.1828925664E-02 + progress = 0.403738 +RE_010 = 3.1534284769E-02 + progress = 0.009257 +RE_011 = 1.7075279097E-02 + progress = 0.458517 +RE_012 = 1.0217947260E-02 + progress = 0.401594 +RE_013 = 6.8690852225E-03 + progress = 0.327743 +RE_014 = 6.1282849217E-03 + progress = 0.107846 +RE_015 = 4.7294241729E-03 + progress = 0.228263 +RE_016 = 1.9978298428E-03 + progress = 0.577574 +RE_017 = 1.1355138165E-03 + progress = 0.431626 +RE_018 = 6.2782662564E-04 + progress = 0.447099 +RE_019 = 4.1528012640E-04 + progress = 0.338543 +RE_020 = 2.5424789286E-04 + progress = 0.387768 +RE_021 = 2.1622926044E-04 + progress = 0.149534 +RE_022 = 6.9755139388E-05 + progress = 0.677402 +RE_023 = 4.1594973517E-05 + progress = 0.403700 +RE_024 = 1.7949195333E-05 + progress = 0.568477 +RE_025 = 1.2688597268E-05 + progress = 0.293083 +RE_026 = 1.0844912530E-05 + progress = 0.145302 +RE_027 = 7.4874442300E-06 + progress = 0.309589 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Timing Results +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Total number of iterations: 27 +Total number of matrix-vector products: 28 +Total planes of E field calculation (each 0 points): 0 + +Total wall time: 0.0272 +--Everything below is processor times-- +Total time: 0.0259 + Initialization time: 0.0145 + init interaction: 0.0000 + init Dmatrix: 0.0021 + FFT setup: 0.0118 + make particle: 0.0001 + Internal fields: 0.0106 + one solution: 0.0106 + matvec products: 0.0096 + incident beam: 0.0003 + init solver: 0.0005 + one iteration: 0.0003 + matvec products: 0.0003 + Scattered fields: 0.0000 + Other sc.quantities: 0.0004 +File I/O: 0.0000 +Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/Peels_fit.csv b/examples/EELS-sphere/spectrum_with_extrapolation/Peels_fit.csv new file mode 100644 index 00000000..ca7a64c8 --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/Peels_fit.csv @@ -0,0 +1,19 @@ +ev,Peels,error +3.0,-0.001297920240482249,0.002166545061043076 +3.12,0.0005944286317010836,0.004077718213090906 +3.25,0.005839982150219879,0.004145678524143307 +3.37,0.0038689411269799737,0.0007063664413595838 +3.5,0.001296901316716939,0.001075418223828829 +3.62,0.004058320436660578,0.0008960102740231307 +3.74,0.0002679187297060731,0.0004067941060550524 +3.87,0.00023578286224167902,8.717696606724304e-05 +3.99,0.00033913919250168367,9.914169817723633e-05 +4.12,0.0004276650485082596,0.00010774249498340676 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z{xvUt8T{}#SQo;-KYRf`#9zF^D}qb$rTvJoeq1~j*dU+;m(&qpJ-nn&>F@O=VE*n$ zz~h$k1-SOGQk{oKqmn$l$yE9aSp#2J3Pj(pK=)cwDDXC?Yf>wZFf!OA@Wu(Ck*GBK RwgLNANeLk?u4AT)_#Y`dKA8Xj literal 0 HcmV?d00001 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/adda_cmdlineargs.csv b/examples/EELS-sphere/spectrum_with_extrapolation/adda_cmdlineargs.csv new file mode 100644 index 00000000..ddef41ab --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/adda_cmdlineargs.csv @@ -0,0 +1,13 @@ +shape,sphere +size,150 +grid,16 +mh,1 +beam,electron 100 100 0 0 1 +prop,0 0 -1 +eps,5 +sym,enf +scat_matr,none +pol,cm +no_vol_cor, +lambda,413.2806614120375 +m,0.05 2.28 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/log.txt b/examples/EELS-sphere/spectrum_with_extrapolation/log.txt new file mode 100644 index 00000000..8643133b --- /dev/null +++ b/examples/EELS-sphere/spectrum_with_extrapolation/log.txt @@ -0,0 +1,6 @@ +--- Spectrum with extrapolation: executing simulations +../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor +mp_file: ../refractive_index/Ag_JC.csv +Varying energy from 3.0 to 5.11 eV +Varying grids: [16 13 11 10 8 7 6 5 4] +--- 13.22 seconds diff --git a/examples/Readme.txt b/examples/Readme.txt new file mode 100644 index 00000000..8281c167 --- /dev/null +++ b/examples/Readme.txt @@ -0,0 +1,8 @@ +ADDA Wrapper +Version 0.4 +2020.10 + +Script performs batch simulations using ADDA. For more info read the following articles. +ADDA: Maxim A. Yurkin, "User Manual for the Discrete Dipole Approximation Code ADDA" +EELS and CL: Kichigin&Yurkin, "Simulating Electron-energy-loss Spectroscopy and Cathodoluminescence with the Discrete Dipole Approximation" +Extrapolation: Yurkin et al., "Convergence of the discrete dipole approximation. II. An extrapolation technique to increase the accuracy" diff --git a/examples/refractive_index/Ag_JC.csv b/examples/refractive_index/Ag_JC.csv new file mode 100644 index 00000000..28821aa4 --- /dev/null +++ b/examples/refractive_index/Ag_JC.csv @@ -0,0 +1,49 @@ +0.64,0.24,14.08 +0.77,0.15,11.85 +0.89,0.13,10.10 +1.02,0.09,8.83 +1.14,0.04,7.80 +1.26,0.04,6.99 +1.39,0.04,6.31 +1.51,0.04,5.73 +1.64,0.03,5.24 +1.76,0.04,4.84 +1.88,0.05,4.48 +2.01,0.06,4.15 +2.13,0.05,3.86 +2.26,0.06,3.59 +2.38,0.05,3.32 +2.5,0.05,3.09 +2.63,0.05,2.87 +2.75,0.04,2.66 +2.88,0.04,2.46 +3,0.05,2.28 +3.12,0.05,2.07 +3.25,0.05,1.86 +3.37,0.07,1.66 +3.5,0.10,1.42 +3.62,0.14,1.14 +3.74,0.17,0.83 +3.87,0.81,0.39 +3.99,1.13,0.62 +4.12,1.34,0.96 +4.24,1.39,1.16 +4.36,1.41,1.26 +4.49,1.41,1.33 +4.61,1.38,1.37 +4.74,1.35,1.39 +4.86,1.33,1.39 +4.98,1.31,1.39 +5.11,1.30,1.38 +5.23,1.28,1.37 +5.36,1.28,1.36 +5.48,1.26,1.34 +5.6,1.25,1.34 +5.73,1.22,1.34 +5.85,1.20,1.33 +5.98,1.18,1.31 +6.1,1.15,1.30 +6.22,1.14,1.28 +6.35,1.12,1.26 +6.47,1.10,1.23 +6.6,1.07,1.21 \ No newline at end of file diff --git a/examples/refractive_index/Ag_JHW.csv b/examples/refractive_index/Ag_JHW.csv new file mode 100644 index 00000000..b2c2e876 --- /dev/null +++ b/examples/refractive_index/Ag_JHW.csv @@ -0,0 +1,170 @@ +0.10,5.08,86.53 +0.15,3.23,59.73 +0.20,1.85,45.26 +0.25,1.23,36.37 +0.30,0.86,30.37 +0.35,0.64,26.05 +0.40,0.50,22.80 +0.45,0.40,20.26 +0.50,0.33,18.23 +0.55,0.27,16.56 +0.60,0.23,15.17 +0.65,0.20,13.98 +0.70,0.17,12.97 +0.75,0.15,12.08 +0.80,0.14,11.31 +0.85,0.13,10.63 +0.90,0.11,10.02 +0.95,0.11,9.47 +1.00,0.10,8.98 +1.05,0.09,8.53 +1.10,0.08,8.13 +1.15,0.08,7.76 +1.20,0.07,7.41 +1.25,0.07,7.10 +1.30,0.07,6.80 +1.35,0.06,6.53 +1.40,0.06,6.28 +1.45,0.06,6.04 +1.50,0.06,5.81 +1.55,0.05,5.61 +1.60,0.05,5.41 +1.65,0.05,5.22 +1.70,0.05,5.05 +1.75,0.05,4.88 +1.80,0.05,4.72 +1.85,0.05,4.57 +1.90,0.05,4.43 +1.95,0.05,4.30 +2.00,0.05,4.16 +2.05,0.05,4.04 +2.10,0.05,3.92 +2.15,0.05,3.80 +2.20,0.05,3.69 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+28.42,0.85,0.35 +28.92,0.86,0.34 +29.42,0.86,0.33 +29.92,0.86,0.32 +30.42,0.85,0.31 \ No newline at end of file diff --git a/examples/refractive_index/Ag_Palik.csv b/examples/refractive_index/Ag_Palik.csv new file mode 100644 index 00000000..9344109f --- /dev/null +++ b/examples/refractive_index/Ag_Palik.csv @@ -0,0 +1,111 @@ +0.13,13.11,53.70 +0.20,5.36,37.00 +0.30,2.45,25.10 +0.40,1.39,18.80 +0.50,0.94,15.10 +0.60,0.67,12.60 +0.70,0.56,10.70 +0.80,0.47,9.32 +0.90,0.41,8.37 +1.00,0.33,8.49 +1.10,0.25,7.67 +1.20,0.23,6.99 +1.30,0.20,6.43 +1.40,0.16,5.95 +1.50,0.15,5.50 +1.60,0.14,5.09 +1.70,0.15,4.74 +1.80,0.14,4.44 +1.90,0.14,4.15 +2.00,0.13,3.88 +2.10,0.12,3.66 +2.20,0.12,3.45 +2.30,0.13,3.25 +2.40,0.13,3.07 +2.50,0.13,2.88 +2.60,0.13,2.72 +2.70,0.14,2.56 +2.80,0.16,2.40 +2.90,0.16,2.26 +3.00,0.17,2.11 +3.10,0.17,1.95 +3.20,0.19,1.81 +3.30,0.20,1.67 +3.40,0.19,1.61 +3.50,0.21,1.44 +3.60,0.24,1.24 +3.70,0.29,0.99 +3.80,0.53,0.66 +3.90,0.93,0.50 +3.95,1.15,0.54 +4.00,1.32,0.65 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+30.00,0.89,0.60 \ No newline at end of file diff --git a/examples/refractive_index/Cu_JC.csv b/examples/refractive_index/Cu_JC.csv new file mode 100644 index 00000000..db64b71e --- /dev/null +++ b/examples/refractive_index/Cu_JC.csv @@ -0,0 +1,49 @@ +0.64,1.09,13.43 +0.77,0.76,11.12 +0.89,0.60,9.44 +1.02,0.48,8.25 +1.14,0.36,7.22 +1.26,0.32,6.42 +1.39,0.30,5.77 +1.51,0.26,5.18 +1.64,0.24,4.67 +1.76,0.21,4.21 +1.88,0.22,3.75 +2.01,0.30,3.21 +2.13,0.70,2.70 +2.26,1.02,2.58 +2.38,1.18,2.61 +2.50,1.22,2.56 +2.63,1.25,2.48 +2.75,1.24,2.40 +2.88,1.25,2.31 +3.00,1.28,2.21 +3.12,1.32,2.12 +3.25,1.33,2.05 +3.37,1.36,1.98 +3.50,1.37,1.92 +3.62,1.36,1.86 +3.74,1.34,1.82 +3.87,1.38,1.78 +3.99,1.38,1.73 +4.12,1.40,1.68 +4.24,1.42,1.63 +4.36,1.45,1.63 +4.49,1.46,1.65 +4.61,1.45,1.67 +4.74,1.41,1.69 +4.86,1.41,1.74 +4.98,1.37,1.78 +5.11,1.34,1.80 +5.23,1.28,1.80 +5.36,1.23,1.79 +5.48,1.18,1.77 +5.60,1.13,1.74 +5.73,1.08,1.70 +5.85,1.04,1.65 +5.98,1.01,1.60 +6.10,0.99,1.55 +6.22,0.98,1.49 +6.35,0.97,1.44 +6.47,0.95,1.39 +6.60,0.94,1.34 \ No newline at end of file diff --git a/examples/refractive_index/Cu_JHW.csv b/examples/refractive_index/Cu_JHW.csv new file mode 100644 index 00000000..cf2599f5 --- /dev/null +++ b/examples/refractive_index/Cu_JHW.csv @@ -0,0 +1,169 @@ +0.10,11.18,85.47 +0.15,5.13,58.62 +0.20,2.97,44.35 +0.25,1.92,35.62 +0.30,1.33,29.73 +0.35,0.98,25.48 +0.40,0.75,22.28 +0.45,0.59,19.78 +0.50,0.48,17.78 +0.55,0.40,16.14 +0.60,0.33,14.76 +0.65,0.28,13.59 +0.70,0.24,12.59 +0.75,0.21,11.72 +0.80,0.19,10.95 +0.85,0.16,10.27 +0.90,0.15,9.66 +0.95,0.13,9.11 +1.00,0.12,8.62 +1.05,0.11,8.17 +1.10,0.10,7.76 +1.15,0.09,7.38 +1.20,0.08,7.03 +1.25,0.08,6.70 +1.30,0.07,6.40 +1.35,0.07,6.12 +1.40,0.07,5.85 +1.45,0.06,5.60 +1.50,0.06,5.36 +1.55,0.06,5.13 +1.60,0.06,4.92 +1.65,0.06,4.71 +1.70,0.06,4.51 +1.75,0.07,4.31 +1.80,0.07,4.12 +1.85,0.08,3.94 +1.90,0.09,3.76 +1.95,0.09,3.58 +2.00,0.09,3.38 +2.05,0.10,3.18 +2.10,0.13,2.92 +2.15,0.25,2.62 +2.20,0.52,2.41 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+28.42,0.87,0.34 +28.92,0.87,0.32 +29.42,0.87,0.30 +29.92,0.87,0.28 \ No newline at end of file diff --git a/examples/refractive_index/Cu_Palik.csv b/examples/refractive_index/Cu_Palik.csv new file mode 100644 index 00000000..2ba729e9 --- /dev/null +++ b/examples/refractive_index/Cu_Palik.csv @@ -0,0 +1,66 @@ +0.13,10.80,47.50 +0.30,2.59,22.20 +0.50,1.15,13.20 +0.72,0.70,9.16 +0.88,0.55,7.53 +0.98,0.50,6.78 +1.00,0.43,8.46 +1.50,0.26,5.26 +1.70,0.22,4.43 +1.75,0.21,4.24 +1.80,0.21,4.05 +1.85,0.22,3.86 +1.90,0.21,3.67 +2.00,0.27,3.24 +2.10,0.47,2.81 +2.20,0.83,2.60 +2.30,1.04,2.59 +2.40,1.12,2.60 +2.60,1.15,2.50 +2.80,1.17,2.36 +3.00,1.18,2.21 +3.20,1.18,2.21 +3.40,1.27,1.95 +3.60,1.31,1.87 +3.80,1.34,1.81 +4.00,1.34,1.72 +4.20,1.42,1.64 +4.40,1.49,1.64 +4.60,1.52,1.67 +4.80,1.53,1.71 +5.00,1.47,1.78 +5.20,1.38,1.80 +5.40,1.28,1.78 +5.60,1.18,1.74 +5.80,1.10,1.67 +6.00,1.04,1.59 +6.50,0.96,1.37 +7.00,0.97,1.20 +7.50,1.01,1.09 +8.00,1.03,1.03 +8.50,1.03,0.98 +9.00,1.03,0.92 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a/misc/PAW/Readme.txt +++ /dev/null @@ -1,2 +0,0 @@ -PAW: Python ADDA Wrapper -Version 0.3 \ No newline at end of file diff --git a/misc/PAW/run3.py b/misc/PAW/run3.py deleted file mode 100755 index 833ef0ee..00000000 --- a/misc/PAW/run3.py +++ /dev/null @@ -1,446 +0,0 @@ -''' -noname v0.3 -Script performs batch simulations using ADDA. For more info read the following articles. -ADDA: Maxim A. Yurkin, "User Manual for the Discrete Dipole Approximation Code ADDA" -EELS and CL: Kichigin&Yurkin, "Simulating Electron-energy-loss Spectroscopy and Cathodoluminescence with the Discrete Dipole Approximation" -Extrapolation: Yurkin et al., "Convergence of the discrete dipole approximation. II. An extrapolation technique to increase the accuracy" -''' -import os, shutil, re, csv, time, multiprocessing, math -import numpy as np -import matplotlib.pyplot as plt -from matplotlib.ticker import AutoMinorLocator - -cmdline = "/Users/user/Documents/GitHub/adda/src/seq/adda" #path to adda executable -spectrum_path = "spectrum" #default path for storing spectrum data -extrapolation_path = "extrapolation" #default path for storing extrapolation data -spectrum_with_extrapolation_path = "spectrum_with_extrapolation" #default path for storing spectrum_with_extrapolation data -scan_path = "scan" #default path for storing scan data - -#Particle parameters -size = 75 #nm -shape = "sphere" -grid = 10 #dipoles per axis -mp_file = "Ag_JC_Garcia1545.csv" #m_particle, each string contains: ev,n,k -mh = 1 #m_host, refractive index of the host medium - -#Electron beam parameters -e_energy = 100 #keV -r0 = (0,100,0) #nm, beam position in space -prop = (0,0,-1) #beam propagation direction vector -beam = "electron " + str(e_energy) + " " + str(r0[0]) + " " + str(r0[1]) + " " + str(r0[2]) + " " + str(mh) - -#Scan parameters. Assuming prop = (0,0,whatever). -(x_left,x_right) = (0,101*1.1) #nm -(y_bottom,y_top) = (0,20*1.1) #nm -#The beam must always blast exactly in the middle between the dipoles, -#so start and stop coordinates will be adjusted, covering more area than you entered - -#Precision and performance -eps = 4 #Residual norm -procsnumber = multiprocessing.cpu_count() #number of parallel processes is equal to the number of processor cores -procsnumber = 3 #manually select number of processes - -#Constructing command line with some additional options -cmdline += " -shape " + shape -cmdline += " -size " + str(size) -cmdline += " -eps " + str(eps) -cmdline += " -sym enf" #Do not simulate second polarization -cmdline += " -scat_matr none" #Do not calculate the Mueller matrix -cmdline += " -no_vol_cor" #Disable volume correction -cmdline += " -pol cm" #Polarizability prescription -# cmdline += " -surf 5 2 0" #Surface mode -# cmdline += " -orient 0 90 0" #Rotate particle -# cmdline += " -store_int_field" #Save internal E-field into a file - -def exec_cmdline(ev,mre,mim,beam_i,runpath_i): - lam = 1239.8419842361123824 / (ev * mh) - cmdline_i = cmdline - cmdline_i += " -lambda " + str(lam) - cmdline_i += " -m " + str(mre) + " " + str(mim) - cmdline_i += " -grid " + str(grid) - cmdline_i += " -beam " + beam_i - cmdline_i += " -dir '" + runpath_i + "'" - cmdline_i += " > /dev/null" - # print(cmdline_i) - flag = os.system(cmdline_i) - if flag != 0: - print("'" + cmdline_i + "' ran with exit code ", flag) - return flag - return 0 - -def spectrum_execute(): - start_time = time.time() - shutil.rmtree(spectrum_path, ignore_errors=True) - os.makedirs(spectrum_path, exist_ok=True) - print_log("--- Spectrum: executing simulations", path=spectrum_path) - mdata = np.genfromtxt(mp_file,delimiter=',') - print_log("mp_file: " + mp_file, path=spectrum_path) - print_log("From " + str(mdata[0][0]) + " to " + str(mdata[-1][0]) + " eV", path=spectrum_path) - cmdlineargs = [] - for i in mdata: - runpath_i = spectrum_path + "/" + str(i[0]) - cmdlineargs.append((i[0],i[1]/mh,i[2]/mh,beam,runpath_i)) - multiprocessing.Pool(procsnumber).starmap(exec_cmdline, cmdlineargs, 1) - print_log("--- %s seconds" % round((time.time() - start_time),2), path=spectrum_path) - -def spectrum_collect(match): - print("--- Spectrum: collecting results for", match) - start_time = time.time() - evs = sorted([float(d.name) for d in os.scandir(spectrum_path) if d.is_dir()]) - values = [] - for ev in evs: - with open(spectrum_path + "/" + str(ev) + "/CrossSec-Y", "r") as file: - for line in file: - if match in line: - value = float(re.findall("[ \t][-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[0]) - values.append(value) - break - with open(spectrum_path + "/" + match+".csv", 'w') as file: - writer = csv.writer(file, delimiter=',') - writer.writerow(["ev",match]) - writer.writerows(zip(evs,values)) - print("Saved to " + spectrum_path + "/"+match+".csv") - print("--- %s seconds" % round((time.time() - start_time),2)) - -def spectrum_plot(match): - print("--- Spectrum: plotting results for", match) - data = np.genfromtxt(spectrum_path + "/"+match+".csv",delimiter=',')[1:] - fig = plt.figure() - ax = fig.add_subplot(1, 1, 1) - ax.plot(data[:,0], data[:,1], label=label_for_plot(match)) - ax.set_xlabel("eV") - ax.xaxis.set_minor_locator(AutoMinorLocator()) - ax.grid(which="both", axis="x", linestyle="dotted") - ax.legend() - fig.savefig(spectrum_path + "/"+match+".png", bbox_inches='tight', dpi=300) - -def extrapolation_execute(ev): - start_time = time.time() - shutil.rmtree(extrapolation_path, ignore_errors=True) - os.makedirs(extrapolation_path, exist_ok=True) - print_log("--- Extrapolation: executing simulations", path=extrapolation_path) - lam = 1239.8419842361123824 / (ev * mh) - mdata = np.genfromtxt(mp_file,delimiter=',') - flag = 0 - for line in mdata: - if float(line[0]) == float(ev): - flag = 1 - break - if flag == 0: - print("ERROR: ev =",ev,"not found in",mp_file) - return - print_log("ev = " + str(ev), path=extrapolation_path) - print_log("mp_re = " + str(line[1]), path=extrapolation_path) - print_log("mp_im = " + str(line[2]), path=extrapolation_path) - mre = float(line[1])/mh - mim = float(line[2])/mh - m_abs = math.sqrt(mre**2 + mim**2) - y_min = (2*math.pi/lam)*(size/grid)*m_abs #y = k*d*|m| - y_max = 4*y_min - ys = np.exp(np.linspace(math.log(y_min), math.log(y_max), 9)) - grids = np.rint((2*math.pi/lam)*(size/ys)*m_abs).astype(np.int32) - print_log("grids: " + str(grids), path=extrapolation_path) - cmdlineargs = [] - for grid_i in grids: - runpath_i = extrapolation_path + "/" + str(grid_i) - cmdlineargs.append((ev,mre,mim,beam,runpath_i)) - multiprocessing.Pool(procsnumber).starmap(exec_cmdline, cmdlineargs, 1) - with open(extrapolation_path + "/ev.csv", 'w') as file: - csv.writer(file, delimiter=',').writerow([ev]) - print_log("--- %s seconds" % round((time.time() - start_time),2), path=extrapolation_path) - -def extrapolation_collect(match, silent=False): - if silent == False: - print("--- Extrapolation: collecting results for", match) - start_time = time.time() - ev = np.genfromtxt(extrapolation_path + "/ev.csv",delimiter=',') - lam = 1239.8419842361123824 / (ev * mh) - mdata = np.genfromtxt(mp_file,delimiter=',') - flag = 0 - for line in mdata: - if float(line[0]) == float(ev): - flag = 1 - break - if flag == 0: - print("ERROR: ev =",ev,"not found in",mp_file) - return - mre = float(line[1])/mh - mim = float(line[2])/mh - m_abs = math.sqrt(mre**2 + mim**2) - grids = np.array(sorted([int(d.name) for d in os.scandir(extrapolation_path) if d.is_dir()])) - values = [] - for grid_i in grids: - with open(extrapolation_path + "/" + str(grid_i) + "/CrossSec-Y", "r") as file: - for line in file: - if match in line: - value = float(re.findall("[ \t][-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[0]) - values.append(value) - break - ys = (2*math.pi/lam)*(size/grids)*m_abs #y = k*d*|m| - weights = ys**-3 - fit,cov = np.polyfit(ys, values, 2, w=weights, cov=True) - a = np.flip(fit) - error = 2*np.sqrt(np.flip(np.diag(cov))) - with open(extrapolation_path + "/"+match+".csv", 'w') as file: - writer = csv.writer(file, delimiter=',') - writer.writerow(["grids","ys","values"]) - writer.writerows(zip(grids,ys,values)) - if silent == False: - print("Saved to " + extrapolation_path + "/"+match+".csv") - print(match,"= %.8e +/- %.8e" % (a[0],error[0])) - with open(extrapolation_path + "/"+match+"_fit.csv", 'w') as file: - writer = csv.writer(file, delimiter=',') - writer.writerow(["a[i]","error[i]"]) - writer.writerows(zip(a,error)) - if silent == False: - print("Saved to " + extrapolation_path + "/"+match+"_fit.csv") - if silent == False: - print("--- %s seconds" % round((time.time() - start_time),2)) - -def extrapolation_plot(match): - #Add exact Mie solution - # miedata = np.genfromtxt("Peels_mie1545.csv",delimiter=',') - # ev = np.genfromtxt(extrapolation_path + "/ev.csv",delimiter=',') - # flag = 0 - # for line in miedata: - # if float(line[0]) == float(ev): - # flag = 1 - # break - # if flag == 0: - # print("ERROR: ev =",ev,"not found in mie_data") - # return - # plt.plot(0, line[1], label="Peels_Mie", marker="o", color="red") - - print("--- Extrapolation: plotting results for", match) - data = np.genfromtxt(extrapolation_path + "/"+match+".csv",delimiter=',')[1:] - plt.plot(data[:,1], data[:,2], label=match, marker="o", linestyle="none") - ys_fitted = np.linspace(data[:,1][0],0,100) - results_fit = np.genfromtxt(extrapolation_path + "/"+match+"_fit.csv",delimiter=',')[1:] - a = results_fit[:,0] - error = results_fit[:,1] - points_fitted = a[0] + a[1]*ys_fitted + a[2]*ys_fitted**2 - plt.figure() - plt.plot(ys_fitted, points_fitted, label=match+"_fit", color="black") - plt.errorbar(0, a[0], yerr=error[0], color="black", marker="s", capsize=3, barsabove=True) - plt.xlabel("y = kd|m|") - - plt.show() - plt.legend() - plt.savefig(extrapolation_path + "/"+match+".png", bbox_inches='tight', dpi=300) - -def spectrum_with_extrapolation_execute(): - start_time = time.time() - shutil.rmtree(spectrum_with_extrapolation_path, ignore_errors=True) - os.makedirs(spectrum_with_extrapolation_path,exist_ok=True) - print_log("--- Spectrum with extrapolation: executing simulations", path=spectrum_with_extrapolation_path) - mdata = np.genfromtxt(mp_file,delimiter=',') - print_log("From " + str(mdata[0][0]) + " to " + str(mdata[-1][0]) + " eV", path=spectrum_with_extrapolation_path) - cmdlineargs = [] - for i in mdata: - ev = float(i[0]) - lam = 1239.8419842361123824 / (ev * mh) - mre = float(i[1])/mh - mim = float(i[2])/mh - m_abs = math.sqrt(mre**2 + mim**2) - y_min = (2*math.pi/lam)*(size/grid)*m_abs #y = k*d*|m| - y_max = 4*y_min - ys = np.exp(np.linspace(math.log(y_min), math.log(y_max), 9)) - grids = np.rint((2*math.pi/lam)*(size/ys)*m_abs).astype(np.int32) - - - os.mkdir(spectrum_with_extrapolation_path + "/" + str(ev)) - with open(spectrum_with_extrapolation_path + "/" + str(ev) + "/ev.csv", 'w') as file: - csv.writer(file, delimiter=',').writerow([ev]) - for grid_i in grids: - runpath_i = spectrum_with_extrapolation_path + "/" + str(ev) + "/" + str(grid_i) - cmdlineargs.append((ev,mre,mim,beam,runpath_i)) - multiprocessing.Pool(procsnumber).starmap(exec_cmdline, cmdlineargs, 1) - print_log("--- %s seconds" % round((time.time() - start_time),2), path=spectrum_with_extrapolation_path) - -def spectrum_with_extrapolation_collect(match): - print("--- Spectrum with extrapolation: collecting results for", match) - start_time = time.time() - global extrapolation_path #this function uses existing extrapolation routine - temp = extrapolation_path #saving to set this variable back to its value at the end - evs = sorted([float(d.name) for d in os.scandir(spectrum_with_extrapolation_path) if d.is_dir()]) - values = [] - errors = [] - for ev in evs: - extrapolation_path = spectrum_with_extrapolation_path + "/" + str(ev) - extrapolation_collect(match,silent=True) - data = np.genfromtxt(extrapolation_path + "/"+match+"_fit.csv",delimiter=',')[1:] - values.append(data[0][0]) - errors.append(data[0][1]) - with open(spectrum_with_extrapolation_path + "/"+match+"_fit.csv", 'w') as file: - writer = csv.writer(file, delimiter=',') - writer.writerow(["ev",match,"error"]) - writer.writerows(zip(evs,values,errors)) - print("Saved to " + spectrum_with_extrapolation_path + "/"+match+"_fit.csv") - extrapolation_path = temp #setting variable back to its value - print("--- %s seconds" % round((time.time() - start_time),2)) - -def spectrum_with_extrapolation_plot(match): - #Add exact Mie solution - # miedata = np.genfromtxt("Peels_mie1545.csv",delimiter=',') - # plt.plot(miedata[:,0], miedata[:,1], label="Peels_Mie", marker="o", markersize=3, color="red") - - print("--- Spectrum with extrapolation: plotting results for", match) - data = np.genfromtxt(spectrum_with_extrapolation_path + "/"+match+"_fit.csv",delimiter=',')[1:] - plt.figure() - plt.plot(data[:,0],data[:,1], label=label_for_plot(match), color="black", marker="x", markersize=5) - plt.fill_between(data[:,0], data[:,1]-data[:,2], data[:,1]+data[:,2], label="error bar", color="blue", alpha=0.2) - plt.xlabel("eV") - plt.show() - plt.legend() - plt.savefig(spectrum_with_extrapolation_path + "/"+match+"_fit.png", bbox_inches='tight', dpi=300) - -def scan_execute(ev, step=1): - start_time = time.time() - shutil.rmtree(scan_path, ignore_errors=True) - os.makedirs(scan_path, exist_ok=True) - print_log("--- Scan: executing simulations", path=scan_path) - mdata = np.genfromtxt(mp_file,delimiter=',') - flag = 0 - for line in mdata: - if float(line[0]) == float(ev): - flag = 1 - break - if flag == 0: - print("ERROR: ev =",ev,"not found in",mp_file) - return - mre = float(line[1])/mh - mim = float(line[2])/mh - print_log("ev = " + str(ev), path=scan_path) - print_log("mp_re = " + str(line[1]), path=scan_path) - print_log("mp_im = " + str(line[2]), path=scan_path) - - #adjusting area so the points are exactly in the middle between the dipoles - d = size/grid #nm - print_log("dipole size = " + str(d) + " nm", path=scan_path) - odd = 0.5*(grid % 2) - left = math.floor(x_left/d + odd) - odd - right = math.ceil(x_right/d + odd) - odd - print_log("(x_left,x_right) = (" + str(left) + "," + str(right) + ") dipole sizes", path=scan_path) - bottom = math.floor(y_bottom/d + odd) - odd - top = math.ceil(y_top/d + odd) - odd - print_log("(y_bottom,y_top) = (" + str(bottom) + "," + str(top) + ") dipole sizes", path=scan_path) - #Step means go through area with 'step' dipole sizes per each step and skip rest of the points. - x0s = np.linspace(left*d, right*d, round(right - left + 1))[0::step] - y0s = np.linspace(bottom*d, top*d, round(top - bottom + 1))[0::step] - # print(x0s) - # print(y0s) - - cmdlineargs = [] - for x0_i in x0s: - for y0_i in y0s: - runpath_i = scan_path + "/" + str(x0_i) + "_" + str(y0_i) - beam = "electron " + str(e_energy) + " " + str(x0_i) + " " + str(y0_i) + " 0 " + str(mh) - cmdlineargs.append((ev,mre,mim,beam,runpath_i)) - multiprocessing.Pool(procsnumber).starmap(exec_cmdline, cmdlineargs, 1) - print_log("--- %s seconds" % round((time.time() - start_time),2), path=scan_path) - -def scan_collect(match): - print("--- Scan: collecting results for", match) - start_time = time.time() - dirs = sorted([d.name for d in os.scandir(scan_path) if d.is_dir()]) - xs = [] - ys = [] - values = [] - for dir in dirs: - xy = dir.split("_") - xs.append(float(xy[0])) - ys.append(float(xy[1])) - with open(scan_path + "/" + dir + "/CrossSec-Y", "r") as file: - for line in file: - if match in line: - value = float(re.findall("[ \t][-+]?\ *[0-9]+\.?[0-9]*(?:[Ee]\ *[-+]?\ *[0-9]+)?",line)[0]) - values.append(value) - break - with open(scan_path + "/"+match+".csv", 'w') as file: - writer = csv.writer(file, delimiter=',') - writer.writerow(["x","y",match]) - writer.writerows(zip(xs,ys,values)) - print("Saved to " + scan_path + "/"+match+".csv") - print("--- %s seconds" % round((time.time() - start_time),2)) - -def scan_plot(match): - print("--- Scan: plotting results for", match) - data = np.genfromtxt(scan_path + "/"+match+".csv",delimiter=',')[1:] - xs = data[:,0] - ys = data[:,1] - zs = data[:,2] - Nx = len(np.unique(xs)) - Ny = len(np.unique(ys)) - ind = np.lexsort((xs,ys)) - (x,y,z) = (xs[ind].reshape((Ny, Nx)),ys[ind].reshape((Ny, Nx)),zs[ind].reshape((Ny, Nx))) - # print(x) - # print(y) - # print(z) - plt.figure() - plt.axes().set_aspect('equal') - d = size/grid - plt.imshow(z, extent=(min(xs)-d/2, max(xs)+d/2, min(ys)-d/2, max(ys)+d/2), origin="lower") - # plt.scatter(x, y, c=z, marker="s") # scatter is the most stable function for visualization, so use this for debugging - plt.xlabel("x$_0$, nm") - plt.ylabel("y$_0$, nm") - plt.colorbar().set_label(label_for_plot(match)) - plt.show() - plt.savefig(scan_path + "/"+match+".png", bbox_inches='tight', dpi=300) - -def label_for_plot(match): - if match[0] == 'P': - return match + ", eV$^{-1}$" - elif match[0] == 'C': - return match + ", nm$^2$" - elif match[0] == 'Q': - return match - else: - return match - -def print_log(string, path=False): - print(string) - if path != False: - with open(path + "/log.txt", 'a') as file: - file.write(string + "\n") - -# beam = "plane" -# spectrum_execute() -# spectrum_collect("Cext") -# spectrum_plot("Cext") - -# spectrum_execute() -# spectrum_collect("Peels") -# spectrum_plot("Peels") - -# extrapolation_execute(ev=1.9) -# extrapolation_collect("Peels") -# extrapolation_plot("Peels") - -spectrum_with_extrapolation_path = "spectrum_with_extrapolation_grid64" -grid = 64 -spectrum_with_extrapolation_execute() -spectrum_with_extrapolation_collect("Peels") -spectrum_with_extrapolation_plot("Peels") - -# scan_execute(ev=1.45, step=1) -# scan_collect("Peels") -# scan_plot("Peels") - - - - - - - - - - - - - - - - - - - diff --git a/src/GenerateB.c b/src/GenerateB.c index dd81fd91..db56bd6a 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -499,7 +499,7 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light //printf("g = "EFORM"\n",creal(1./gamma_eps_inv)); e_wb_gv = e_w_gv*ro; - cik01_(&e_wb_gv, &t1, &t1, &t1, &t1, &t7, &t1, &t8, &t1); + cik01_(&e_wb_gv, &t1, &t2, &t3, &t4, &t7, &t5, &t8, &t6); //printf("e_wb_gv\t=\t"CFORM"\n",REIM(e_wb_gv)); //printf("besselK0re\t=\t"EFORM"\n",creal(t7)); //printf("besselK0im\t=\t"EFORM"\n",cimag(t7)); From 8f193b8b051f28ce44edca4ea29acb4f0e8c8147 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Tue, 29 Dec 2020 22:07:47 +0700 Subject: [PATCH 46/80] removing simulation results --- .DS_Store | Bin 0 -> 10244 bytes examples/.DS_Store | Bin 0 -> 6148 bytes examples/EELS-sphere/.DS_Store | Bin 0 -> 6148 bytes .../EELS-sphere/extrapolation/10/CrossSec-Y | 11 - examples/EELS-sphere/extrapolation/10/log | 179 ---- 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-no_vol_cor -mp_file: ../refractive_index/Ag_JC.csv -Varying energy from 3.0 to 5.11 eV ---- 5.37 seconds diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.0/CrossSec-Y deleted file mode 100644 index 8bc41346..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.0/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 7.943231267e-25 -Qext = 4.339414849e-29 -Cabs = 5.182616419e-25 -Qabs = 2.831281363e-29 -Cenh = 7.9432312669E-25 -Crad = 2.7606148481E-25 - -EELS and Cathodoluminescence - -Peels = 1.9066051329E-03 -Pcl = 6.6262736945E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.0/log deleted file mode 100644 index 27682920..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.0/log +++ /dev/null @@ -1,718 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.0 -grid 10 -lambda 413.2806614120375 -m 0.05 2.28 ' -lambda: 413.2806614 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 0.05+2.28i -Dipoles/lambda: 27.552 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.160493912 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:1558.225294+53.6846503i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 7.4239832866E-01 + progress = 0.257602 -RE_002 = 6.8049971051E-01 + progress = 0.083377 -RE_003 = 6.6449165372E-01 + progress = 0.023524 -RE_004 = 6.7075902277E-01 - progress =-0.009432 -RE_005 = 6.8719624095E-01 - progress =-0.024505 -RE_006 = 6.7062315800E-01 -+ progress = 0.024117 -RE_007 = 6.5697825453E-01 + progress = 0.020347 -RE_008 = 5.4745190022E-01 + progress = 0.166712 -RE_009 = 5.3323782990E-01 + progress = 0.025964 -RE_010 = 4.8741741713E-01 + progress = 0.085929 -RE_011 = 4.8147560907E-01 + progress = 0.012190 -RE_012 = 4.3778637255E-01 + progress = 0.090740 -RE_013 = 4.1942866088E-01 + progress = 0.041933 -RE_014 = 4.0543750371E-01 + progress = 0.033358 -RE_015 = 3.9834502547E-01 + progress = 0.017493 -RE_016 = 4.0332807624E-01 - progress =-0.012509 -RE_017 = 3.9285021150E-01 + progress = 0.025979 -RE_018 = 3.9003091193E-01 + progress = 0.007177 -RE_019 = 3.8851025481E-01 + progress = 0.003899 -RE_020 = 3.8661120850E-01 + progress = 0.004888 -RE_021 = 3.8764933646E-01 - progress =-0.002685 -RE_022 = 3.8612662807E-01 + progress = 0.003928 -RE_023 = 3.8502801480E-01 + progress = 0.002845 -RE_024 = 3.7490295252E-01 + progress = 0.026297 -RE_025 = 3.6607753877E-01 + progress = 0.023541 -RE_026 = 3.5829857619E-01 + progress = 0.021249 -RE_027 = 3.5078789983E-01 + progress = 0.020962 -RE_028 = 3.4525856056E-01 + progress = 0.015763 -RE_029 = 3.4298455731E-01 + progress = 0.006586 -RE_030 = 3.4455886578E-01 - progress =-0.004590 -RE_031 = 3.4618312734E-01 - progress =-0.004714 -RE_032 = 3.4716614528E-01 - progress =-0.002840 -RE_033 = 3.4563561730E-01 -+ progress = 0.004409 -RE_034 = 3.4239022585E-01 + progress = 0.009390 -RE_035 = 3.2901651962E-01 + progress = 0.039060 -RE_036 = 3.2209407552E-01 + progress = 0.021040 -RE_037 = 3.2165182354E-01 + progress = 0.001373 -RE_038 = 3.2233014385E-01 - progress =-0.002109 -RE_039 = 3.1040288652E-01 + progress = 0.037003 -RE_040 = 3.0952529111E-01 + progress = 0.002827 -RE_041 = 3.0218414888E-01 + progress = 0.023717 -RE_042 = 2.8572368910E-01 + progress = 0.054472 -RE_043 = 2.8433764539E-01 + progress = 0.004851 -RE_044 = 2.8440740466E-01 - progress =-0.000245 -RE_045 = 2.8280432490E-01 + progress = 0.005637 -RE_046 = 2.7950416242E-01 + progress = 0.011669 -RE_047 = 2.7663155509E-01 + progress = 0.010278 -RE_048 = 2.7147370107E-01 + progress = 0.018645 -RE_049 = 2.6677520724E-01 + progress = 0.017307 -RE_050 = 2.6674262014E-01 + progress = 0.000122 -RE_051 = 2.5140758196E-01 + progress = 0.057490 -RE_052 = 2.5071057166E-01 + progress = 0.002772 -RE_053 = 2.3817731364E-01 + progress = 0.049991 -RE_054 = 2.3859725525E-01 - progress =-0.001763 -RE_055 = 2.3635426639E-01 + progress = 0.009401 -RE_056 = 2.3322879673E-01 + progress = 0.013224 -RE_057 = 2.2344277755E-01 + progress = 0.041959 -RE_058 = 2.2207395172E-01 + progress = 0.006126 -RE_059 = 2.2282570532E-01 - progress =-0.003385 -RE_060 = 2.2266667345E-01 -+ progress = 0.000714 -RE_061 = 2.2053106683E-01 + progress = 0.009591 -RE_062 = 2.2109944763E-01 - progress =-0.002577 -RE_063 = 2.1775999596E-01 + progress = 0.015104 -RE_064 = 2.1706955915E-01 + progress = 0.003171 -RE_065 = 2.1381628581E-01 + progress = 0.014987 -RE_066 = 2.1282939520E-01 + progress = 0.004616 -RE_067 = 2.1377639247E-01 - progress =-0.004450 -RE_068 = 2.1390635539E-01 - progress =-0.000608 -RE_069 = 2.1491780333E-01 - progress =-0.004728 -RE_070 = 2.1529444210E-01 - progress =-0.001752 -RE_071 = 2.1488734257E-01 -+ progress = 0.001891 -RE_072 = 2.1370473128E-01 -+ progress = 0.005503 -RE_073 = 2.1227222206E-01 + progress = 0.006703 -RE_074 = 2.1135804411E-01 + progress = 0.004307 -RE_075 = 2.1032848250E-01 + progress = 0.004871 -RE_076 = 2.1033060294E-01 - progress =-0.000010 -RE_077 = 2.0890805669E-01 + progress = 0.006763 -RE_078 = 2.0300904451E-01 + progress = 0.028237 -RE_079 = 2.0030534736E-01 + progress = 0.013318 -RE_080 = 1.9826989840E-01 + progress = 0.010162 -RE_081 = 1.9087266301E-01 + progress = 0.037309 -RE_082 = 1.8779511416E-01 + progress = 0.016124 -RE_083 = 1.8350909064E-01 + progress = 0.022823 -RE_084 = 1.8370959524E-01 - progress =-0.001093 -RE_085 = 1.7811424755E-01 + progress = 0.030458 -RE_086 = 1.7521959089E-01 + progress = 0.016252 -RE_087 = 1.7219803457E-01 + progress = 0.017244 -RE_088 = 1.7117318486E-01 + progress = 0.005952 -RE_089 = 1.7052297546E-01 + progress = 0.003799 -RE_090 = 1.6978284956E-01 + progress = 0.004340 -RE_091 = 1.6966938987E-01 + progress = 0.000668 -RE_092 = 1.6700988578E-01 + progress = 0.015675 -RE_093 = 1.6610366473E-01 + progress = 0.005426 -RE_094 = 1.6549835545E-01 + progress = 0.003644 -RE_095 = 1.6410708915E-01 + progress = 0.008407 -RE_096 = 1.6107052302E-01 + progress = 0.018504 -RE_097 = 1.5954445257E-01 + progress = 0.009475 -RE_098 = 1.5893392455E-01 + progress = 0.003827 -RE_099 = 1.5872446135E-01 + progress = 0.001318 -RE_100 = 1.5812684207E-01 + progress = 0.003765 -RE_101 = 1.5589390930E-01 + progress = 0.014121 -RE_102 = 1.5375824218E-01 + progress = 0.013699 -RE_103 = 1.5351325939E-01 + progress = 0.001593 -RE_104 = 1.5234211745E-01 + progress = 0.007629 -RE_105 = 1.4695323473E-01 + progress = 0.035374 -RE_106 = 1.4552740103E-01 + progress = 0.009703 -RE_107 = 1.3486485993E-01 + progress = 0.073268 -RE_108 = 1.3221931552E-01 + progress = 0.019616 -RE_109 = 1.2947333809E-01 + progress = 0.020768 -RE_110 = 1.1098379775E-01 + progress = 0.142806 -RE_111 = 8.8539778393E-02 + progress = 0.202228 -RE_112 = 7.6113996764E-02 + progress = 0.140341 -RE_113 = 7.3630717180E-02 + progress = 0.032626 -RE_114 = 6.7856974825E-02 + progress = 0.078415 -RE_115 = 6.4164785527E-02 + progress = 0.054411 -RE_116 = 6.4395532463E-02 - progress =-0.003596 -RE_117 = 6.3150721754E-02 + progress = 0.019331 -RE_118 = 6.3234371113E-02 - progress =-0.001325 -RE_119 = 6.2382270457E-02 + progress = 0.013475 -RE_120 = 6.0253654367E-02 + progress = 0.034122 -RE_121 = 5.9530201258E-02 + progress = 0.012007 -RE_122 = 5.7559595209E-02 + progress = 0.033103 -RE_123 = 5.6171917645E-02 + progress = 0.024109 -RE_124 = 5.6630785723E-02 - progress =-0.008169 -RE_125 = 5.6522166740E-02 -+ progress = 0.001918 -RE_126 = 5.6208454512E-02 -+ progress = 0.005550 -RE_127 = 5.5988838944E-02 + progress = 0.003907 -RE_128 = 5.6165073774E-02 - progress =-0.003148 -RE_129 = 5.6284834173E-02 - progress =-0.002132 -RE_130 = 5.6575187307E-02 - progress =-0.005159 -RE_131 = 5.6388199624E-02 -+ progress = 0.003305 -RE_132 = 5.6166848151E-02 -+ progress = 0.003925 -RE_133 = 5.6149031614E-02 -+ progress = 0.000317 -RE_134 = 5.6170940711E-02 - progress =-0.000390 -RE_135 = 5.6556478226E-02 - progress =-0.006864 -RE_136 = 5.4000063502E-02 + progress = 0.045201 -RE_137 = 5.3634658571E-02 + progress = 0.006767 -RE_138 = 5.3024700800E-02 + progress = 0.011372 -RE_139 = 5.1701271719E-02 + progress = 0.024959 -RE_140 = 5.0377609500E-02 + progress = 0.025602 -RE_141 = 4.9843779334E-02 + progress = 0.010597 -RE_142 = 4.9649434587E-02 + progress = 0.003899 -RE_143 = 4.9569537408E-02 + progress = 0.001609 -RE_144 = 4.9559136903E-02 + progress = 0.000210 -RE_145 = 4.9285407108E-02 + progress = 0.005523 -RE_146 = 4.9300245047E-02 - progress =-0.000301 -RE_147 = 4.8237977584E-02 + progress = 0.021547 -RE_148 = 4.8209822250E-02 + progress = 0.000584 -RE_149 = 4.8319972536E-02 - progress =-0.002285 -RE_150 = 4.8348729299E-02 - progress =-0.000595 -RE_151 = 4.8074619122E-02 + progress = 0.005669 -RE_152 = 4.8049488259E-02 + progress = 0.000523 -RE_153 = 4.8133953699E-02 - progress =-0.001758 -RE_154 = 4.8152707480E-02 - progress =-0.000390 -RE_155 = 4.8193232304E-02 - progress =-0.000842 -RE_156 = 4.8148128050E-02 -+ progress = 0.000936 -RE_157 = 4.8125758246E-02 -+ progress = 0.000465 -RE_158 = 4.7740701183E-02 + progress = 0.008001 -RE_159 = 4.7427512627E-02 + progress = 0.006560 -RE_160 = 4.7224054859E-02 + progress = 0.004290 -RE_161 = 4.7007338114E-02 + progress = 0.004589 -RE_162 = 4.6924805950E-02 + progress = 0.001756 -RE_163 = 4.6950407557E-02 - progress =-0.000546 -RE_164 = 4.6912393171E-02 + progress = 0.000810 -RE_165 = 4.7018481294E-02 - progress =-0.002261 -RE_166 = 4.7090093214E-02 - progress =-0.001523 -RE_167 = 4.7167987018E-02 - progress =-0.001654 -RE_168 = 4.7174375516E-02 - progress =-0.000135 -RE_169 = 4.7177774314E-02 - progress =-0.000072 -RE_170 = 4.7100418162E-02 -+ progress = 0.001640 -RE_171 = 4.7164092462E-02 - progress =-0.001352 -RE_172 = 4.7222783005E-02 - progress =-0.001244 -RE_173 = 4.7146925973E-02 -+ progress = 0.001606 -RE_174 = 4.7038143172E-02 -+ progress = 0.002307 -RE_175 = 4.6918139779E-02 -+ progress = 0.002551 -RE_176 = 4.6594077064E-02 + progress = 0.006907 -RE_177 = 4.5734244690E-02 + progress = 0.018454 -RE_178 = 4.5650952140E-02 + progress = 0.001821 -RE_179 = 4.4591605405E-02 + progress = 0.023205 -RE_180 = 4.2475367894E-02 + progress = 0.047458 -RE_181 = 4.2191491355E-02 + progress = 0.006683 -RE_182 = 4.1089385935E-02 + progress = 0.026122 -RE_183 = 4.0098574179E-02 + progress = 0.024114 -RE_184 = 3.9951591639E-02 + progress = 0.003666 -RE_185 = 4.0596396726E-02 - progress =-0.016140 -RE_186 = 4.1402675010E-02 - progress =-0.019861 -RE_187 = 4.2369761090E-02 - progress =-0.023358 -RE_188 = 4.3024911062E-02 - progress =-0.015463 -RE_189 = 4.2911972539E-02 -+ progress = 0.002625 -RE_190 = 4.2937849741E-02 - progress =-0.000603 -RE_191 = 4.2398188615E-02 -+ progress = 0.012568 -RE_192 = 4.2272042079E-02 -+ progress = 0.002975 -RE_193 = 4.1619434331E-02 -+ progress = 0.015438 -RE_194 = 3.7396499509E-02 + progress = 0.101465 -RE_195 = 3.7484118954E-02 - progress =-0.002343 -RE_196 = 3.5301437503E-02 + progress = 0.058229 -RE_197 = 3.4002163616E-02 + progress = 0.036805 -RE_198 = 3.3506469894E-02 + progress = 0.014578 -RE_199 = 3.3151012212E-02 + progress = 0.010609 -RE_200 = 3.0475498634E-02 + progress = 0.080707 -RE_201 = 2.8622545405E-02 + progress = 0.060801 -RE_202 = 2.7164760284E-02 + progress = 0.050931 -RE_203 = 2.7167039133E-02 - progress =-0.000084 -RE_204 = 2.5739162181E-02 + progress = 0.052559 -RE_205 = 2.5426602314E-02 + progress = 0.012143 -RE_206 = 2.4361394797E-02 + progress = 0.041893 -RE_207 = 2.4354375387E-02 + progress = 0.000288 -RE_208 = 2.4025468939E-02 + progress = 0.013505 -RE_209 = 2.4069541358E-02 - progress =-0.001834 -RE_210 = 2.3985595466E-02 + progress = 0.003488 -RE_211 = 2.4041783196E-02 - progress =-0.002343 -RE_212 = 2.4167077170E-02 - progress =-0.005212 -RE_213 = 2.4172331323E-02 - progress =-0.000217 -RE_214 = 2.3448024775E-02 + progress = 0.029964 -RE_215 = 2.3207457490E-02 + progress = 0.010260 -RE_216 = 2.3046511370E-02 + progress = 0.006935 -RE_217 = 2.2224992349E-02 + progress = 0.035646 -RE_218 = 2.1199104876E-02 + progress = 0.046159 -RE_219 = 2.0614812772E-02 + progress = 0.027562 -RE_220 = 2.0389480388E-02 + progress = 0.010931 -RE_221 = 1.9329197347E-02 + progress = 0.052001 -RE_222 = 1.8984896365E-02 + progress = 0.017812 -RE_223 = 1.9042909182E-02 - progress =-0.003056 -RE_224 = 1.8018976794E-02 + progress = 0.053770 -RE_225 = 1.7795909240E-02 + progress = 0.012380 -RE_226 = 1.7234309231E-02 + progress = 0.031558 -RE_227 = 1.7245110729E-02 - progress =-0.000627 -RE_228 = 1.6981672849E-02 + progress = 0.015276 -RE_229 = 1.6453816891E-02 + progress = 0.031084 -RE_230 = 1.5897878968E-02 + progress = 0.033788 -RE_231 = 1.5969683647E-02 - progress =-0.004517 -RE_232 = 1.5979800713E-02 - progress =-0.000634 -RE_233 = 1.5990626119E-02 - progress =-0.000677 -RE_234 = 1.6051859368E-02 - progress =-0.003829 -RE_235 = 1.6044887410E-02 -+ progress = 0.000434 -RE_236 = 1.6095933969E-02 - progress =-0.003181 -RE_237 = 1.5856167453E-02 + progress = 0.014896 -RE_238 = 1.5454261766E-02 + progress = 0.025347 -RE_239 = 1.5412645450E-02 + progress = 0.002693 -RE_240 = 1.5336382298E-02 + progress = 0.004948 -RE_241 = 1.5385166252E-02 - progress =-0.003181 -RE_242 = 1.5549567793E-02 - progress =-0.010686 -RE_243 = 1.5754544604E-02 - progress =-0.013182 -RE_244 = 1.5898218594E-02 - progress =-0.009120 -RE_245 = 1.5633604463E-02 -+ progress = 0.016644 -RE_246 = 1.5407372150E-02 -+ progress = 0.014471 -RE_247 = 1.5305803806E-02 + progress = 0.006592 -RE_248 = 1.5255005710E-02 + progress = 0.003319 -RE_249 = 1.5241892563E-02 + progress = 0.000860 -RE_250 = 1.5168196745E-02 + progress = 0.004835 -RE_251 = 1.4935771424E-02 + progress = 0.015323 -RE_252 = 1.4746866390E-02 + progress = 0.012648 -RE_253 = 1.4553635030E-02 + progress = 0.013103 -RE_254 = 1.4399283947E-02 + progress = 0.010606 -RE_255 = 1.4303308779E-02 + progress = 0.006665 -RE_256 = 1.3750746782E-02 + progress = 0.038632 -RE_257 = 1.3236637593E-02 + progress = 0.037388 -RE_258 = 1.2894981523E-02 + progress = 0.025811 -RE_259 = 1.2980740497E-02 - progress =-0.006651 -RE_260 = 1.2645805085E-02 + progress = 0.025802 -RE_261 = 1.2297735297E-02 + progress = 0.027525 -RE_262 = 1.1489313704E-02 + progress = 0.065737 -RE_263 = 1.1465379450E-02 + progress = 0.002083 -RE_264 = 1.1538404068E-02 - progress =-0.006369 -RE_265 = 1.1691491372E-02 - progress =-0.013268 -RE_266 = 1.1793461318E-02 - progress =-0.008722 -RE_267 = 1.1274937911E-02 + progress = 0.043967 -RE_268 = 1.1033557333E-02 + progress = 0.021409 -RE_269 = 1.1110714731E-02 - progress =-0.006993 -RE_270 = 1.1071734413E-02 -+ progress = 0.003508 -RE_271 = 1.1046421332E-02 -+ progress = 0.002286 -RE_272 = 1.1145836068E-02 - progress =-0.009000 -RE_273 = 1.1097187041E-02 -+ progress = 0.004365 -RE_274 = 1.1019192095E-02 + progress = 0.007028 -RE_275 = 1.0750729550E-02 + progress = 0.024363 -RE_276 = 1.0533980975E-02 + progress = 0.020161 -RE_277 = 1.0402455573E-02 + progress = 0.012486 -RE_278 = 1.0206993143E-02 + progress = 0.018790 -RE_279 = 9.9052848728E-03 + progress = 0.029559 -RE_280 = 9.3807956101E-03 + progress = 0.052950 -RE_281 = 9.0878133545E-03 + progress = 0.031232 -RE_282 = 8.8495399224E-03 + progress = 0.026219 -RE_283 = 8.8127197104E-03 + progress = 0.004161 -RE_284 = 8.3890377104E-03 + progress = 0.048076 -RE_285 = 7.9978327407E-03 + progress = 0.046633 -RE_286 = 7.7075439168E-03 + progress = 0.036296 -RE_287 = 7.2061260072E-03 + progress = 0.065055 -RE_288 = 6.9895524776E-03 + progress = 0.030054 -RE_289 = 6.9193991558E-03 + progress = 0.010037 -RE_290 = 6.7740743399E-03 + progress = 0.021003 -RE_291 = 6.6426481286E-03 + progress = 0.019401 -RE_292 = 6.5387930344E-03 + progress = 0.015635 -RE_293 = 6.4167913333E-03 + progress = 0.018658 -RE_294 = 6.3413031588E-03 + progress = 0.011764 -RE_295 = 6.3385663878E-03 + progress = 0.000432 -RE_296 = 6.3261772077E-03 + progress = 0.001955 -RE_297 = 6.2724133007E-03 + progress = 0.008499 -RE_298 = 6.1986021189E-03 + progress = 0.011768 -RE_299 = 6.1643502492E-03 + progress = 0.005526 -RE_300 = 6.1175630873E-03 + progress = 0.007590 -RE_301 = 5.9749566333E-03 + progress = 0.023311 -RE_302 = 5.9052841041E-03 + progress = 0.011661 -RE_303 = 5.8120213119E-03 + progress = 0.015793 -RE_304 = 5.6442046319E-03 + progress = 0.028874 -RE_305 = 5.4650666117E-03 + progress = 0.031738 -RE_306 = 5.3163999294E-03 + progress = 0.027203 -RE_307 = 5.1424086757E-03 + progress = 0.032727 -RE_308 = 5.1257566735E-03 + progress = 0.003238 -RE_309 = 5.1001371570E-03 + progress = 0.004998 -RE_310 = 5.0442125922E-03 + progress = 0.010965 -RE_311 = 5.0530535562E-03 - progress =-0.001753 -RE_312 = 5.0484135265E-03 -+ progress = 0.000918 -RE_313 = 5.0306419865E-03 + progress = 0.003520 -RE_314 = 4.9728824085E-03 + progress = 0.011482 -RE_315 = 4.9153891473E-03 + progress = 0.011561 -RE_316 = 4.7833232658E-03 + progress = 0.026868 -RE_317 = 4.7352264649E-03 + progress = 0.010055 -RE_318 = 4.6908637138E-03 + progress = 0.009369 -RE_319 = 4.6605922897E-03 + progress = 0.006453 -RE_320 = 4.6076757642E-03 + progress = 0.011354 -RE_321 = 4.5677353486E-03 + progress = 0.008668 -RE_322 = 4.4977563963E-03 + progress = 0.015320 -RE_323 = 4.4329555317E-03 + progress = 0.014407 -RE_324 = 4.3704109990E-03 + progress = 0.014109 -RE_325 = 4.3092433119E-03 + progress = 0.013996 -RE_326 = 4.2763184851E-03 + progress = 0.007641 -RE_327 = 4.2624812047E-03 + progress = 0.003236 -RE_328 = 4.2304679241E-03 + progress = 0.007510 -RE_329 = 4.1886239954E-03 + progress = 0.009891 -RE_330 = 4.1757299442E-03 + progress = 0.003078 -RE_331 = 4.1360175553E-03 + progress = 0.009510 -RE_332 = 4.0996659949E-03 + progress = 0.008789 -RE_333 = 4.0654348072E-03 + progress = 0.008350 -RE_334 = 4.0485817019E-03 + progress = 0.004145 -RE_335 = 4.0479973564E-03 + progress = 0.000144 -RE_336 = 4.0405572897E-03 + progress = 0.001838 -RE_337 = 4.0403965080E-03 + progress = 0.000040 -RE_338 = 3.9595891298E-03 + progress = 0.020000 -RE_339 = 3.9079117840E-03 + progress = 0.013051 -RE_340 = 3.8101516103E-03 + progress = 0.025016 -RE_341 = 3.7554501804E-03 + progress = 0.014357 -RE_342 = 3.5343647140E-03 + progress = 0.058871 -RE_343 = 3.4485215728E-03 + progress = 0.024288 -RE_344 = 3.4316765105E-03 + progress = 0.004885 -RE_345 = 3.4559516696E-03 - progress =-0.007074 -RE_346 = 3.4405840371E-03 -+ progress = 0.004447 -RE_347 = 3.4302102737E-03 + progress = 0.003015 -RE_348 = 3.4607432823E-03 - progress =-0.008901 -RE_349 = 3.4431542396E-03 -+ progress = 0.005082 -RE_350 = 3.4311039573E-03 -+ progress = 0.003500 -RE_351 = 3.4303562420E-03 -+ progress = 0.000218 -RE_352 = 3.4204061397E-03 + progress = 0.002901 -RE_353 = 3.4297480927E-03 - progress =-0.002731 -RE_354 = 3.3835361355E-03 + progress = 0.013474 -RE_355 = 3.3458554266E-03 + progress = 0.011136 -RE_356 = 3.3418482242E-03 + progress = 0.001198 -RE_357 = 3.3349520705E-03 + progress = 0.002064 -RE_358 = 3.3237043154E-03 + progress = 0.003373 -RE_359 = 3.3165531838E-03 + progress = 0.002152 -RE_360 = 3.2978383635E-03 + progress = 0.005643 -RE_361 = 3.2763085463E-03 + progress = 0.006528 -RE_362 = 3.2726039381E-03 + progress = 0.001131 -RE_363 = 3.2677739066E-03 + progress = 0.001476 -RE_364 = 3.2632561270E-03 + progress = 0.001383 -RE_365 = 3.2580745913E-03 + progress = 0.001588 -RE_366 = 3.2567136744E-03 + progress = 0.000418 -RE_367 = 3.2409379699E-03 + progress = 0.004844 -RE_368 = 3.2346153022E-03 + progress = 0.001951 -RE_369 = 3.2222842543E-03 + progress = 0.003812 -RE_370 = 3.1804700724E-03 + progress = 0.012977 -RE_371 = 3.1567183101E-03 + progress = 0.007468 -RE_372 = 3.1403150445E-03 + progress = 0.005196 -RE_373 = 3.1210115824E-03 + progress = 0.006147 -RE_374 = 3.1161829734E-03 + progress = 0.001547 -RE_375 = 3.1184417313E-03 - progress =-0.000725 -RE_376 = 3.1098556183E-03 + progress = 0.002753 -RE_377 = 3.1141506614E-03 - progress =-0.001381 -RE_378 = 2.9265937083E-03 + progress = 0.060227 -RE_379 = 2.8668565652E-03 + progress = 0.020412 -RE_380 = 2.8688254782E-03 - progress =-0.000687 -RE_381 = 2.7324139766E-03 + progress = 0.047550 -RE_382 = 2.6431873676E-03 + progress = 0.032655 -RE_383 = 2.5906688475E-03 + progress = 0.019869 -RE_384 = 2.5575538716E-03 + progress = 0.012782 -RE_385 = 2.5434265963E-03 + progress = 0.005524 -RE_386 = 2.5439590897E-03 - progress =-0.000209 -RE_387 = 2.5330420061E-03 + progress = 0.004291 -RE_388 = 2.5237936373E-03 + progress = 0.003651 -RE_389 = 2.5135488899E-03 + progress = 0.004059 -RE_390 = 2.5181876523E-03 - progress =-0.001846 -RE_391 = 2.5257084657E-03 - progress =-0.002987 -RE_392 = 2.5291236873E-03 - progress =-0.001352 -RE_393 = 2.5378351186E-03 - progress =-0.003444 -RE_394 = 2.5390691766E-03 - progress =-0.000486 -RE_395 = 2.5308950667E-03 -+ progress = 0.003219 -RE_396 = 2.5330690553E-03 - progress =-0.000859 -RE_397 = 2.5378535619E-03 - progress =-0.001889 -RE_398 = 2.5272444845E-03 -+ progress = 0.004180 -RE_399 = 2.4987896881E-03 + progress = 0.011259 -RE_400 = 2.4901825321E-03 + progress = 0.003445 -RE_401 = 2.4655890301E-03 + progress = 0.009876 -RE_402 = 2.4534993353E-03 + progress = 0.004903 -RE_403 = 2.4419144006E-03 + progress = 0.004722 -RE_404 = 2.4388673879E-03 + progress = 0.001248 -RE_405 = 2.4232832812E-03 + progress = 0.006390 -RE_406 = 2.4098611527E-03 + progress = 0.005539 -RE_407 = 2.3980339252E-03 + progress = 0.004908 -RE_408 = 2.3815218624E-03 + progress = 0.006886 -RE_409 = 2.3843749493E-03 - progress =-0.001198 -RE_410 = 2.2953409233E-03 + progress = 0.037341 -RE_411 = 2.1523729980E-03 + progress = 0.062286 -RE_412 = 2.1090191956E-03 + progress = 0.020142 -RE_413 = 2.0455073973E-03 + progress = 0.030114 -RE_414 = 1.9819543355E-03 + progress = 0.031070 -RE_415 = 1.9390716658E-03 + progress = 0.021637 -RE_416 = 1.9022392759E-03 + progress = 0.018995 -RE_417 = 1.8820765926E-03 + progress = 0.010599 -RE_418 = 1.8813039358E-03 + progress = 0.000411 -RE_419 = 1.8741593017E-03 + progress = 0.003798 -RE_420 = 1.8651630679E-03 + progress = 0.004800 -RE_421 = 1.8648390273E-03 + progress = 0.000174 -RE_422 = 1.8664164835E-03 - progress =-0.000846 -RE_423 = 1.8650276637E-03 -+ progress = 0.000744 -RE_424 = 1.8588093947E-03 + progress = 0.003334 -RE_425 = 1.8555782566E-03 + progress = 0.001738 -RE_426 = 1.8328117572E-03 + progress = 0.012269 -RE_427 = 1.8254741280E-03 + progress = 0.004003 -RE_428 = 1.8257437011E-03 - progress =-0.000148 -RE_429 = 1.8125081460E-03 + progress = 0.007249 -RE_430 = 1.8055836919E-03 + progress = 0.003820 -RE_431 = 1.7259118941E-03 + progress = 0.044125 -RE_432 = 1.7150291382E-03 + progress = 0.006306 -RE_433 = 1.7091295055E-03 + progress = 0.003440 -RE_434 = 1.6897888820E-03 + progress = 0.011316 -RE_435 = 1.6741200537E-03 + progress = 0.009273 -RE_436 = 1.6631217601E-03 + progress = 0.006570 -RE_437 = 1.6396960474E-03 + progress = 0.014085 -RE_438 = 1.6111642918E-03 + progress = 0.017401 -RE_439 = 1.6079131497E-03 + progress = 0.002018 -RE_440 = 1.5745344117E-03 + progress = 0.020759 -RE_441 = 1.5746808642E-03 - progress =-0.000093 -RE_442 = 1.5723369866E-03 + progress = 0.001488 -RE_443 = 1.5570318177E-03 + progress = 0.009734 -RE_444 = 1.5446165407E-03 + progress = 0.007974 -RE_445 = 1.5386924132E-03 + progress = 0.003835 -RE_446 = 1.5345643774E-03 + progress = 0.002683 -RE_447 = 1.5348664453E-03 - progress =-0.000197 -RE_448 = 1.5133494995E-03 + progress = 0.014019 -RE_449 = 1.4874599238E-03 + progress = 0.017107 -RE_450 = 1.3553602444E-03 + progress = 0.088809 -RE_451 = 1.2983670728E-03 + progress = 0.042050 -RE_452 = 1.2472441763E-03 + progress = 0.039375 -RE_453 = 1.2074067559E-03 + progress = 0.031940 -RE_454 = 1.1980441171E-03 + progress = 0.007754 -RE_455 = 1.0896504508E-03 + progress = 0.090476 -RE_456 = 8.8637445722E-04 + progress = 0.186552 -RE_457 = 8.4541511415E-04 + progress = 0.046210 -RE_458 = 8.2364712753E-04 + progress = 0.025748 -RE_459 = 7.0385954958E-04 + progress = 0.145436 -RE_460 = 5.9334609726E-04 + progress = 0.157011 -RE_461 = 5.6672661644E-04 + progress = 0.044863 -RE_462 = 5.4828203684E-04 + progress = 0.032546 -RE_463 = 5.4982574838E-04 - progress =-0.002816 -RE_464 = 5.4605783403E-04 + progress = 0.006853 -RE_465 = 5.4129274339E-04 + progress = 0.008726 -RE_466 = 5.4204744560E-04 - progress =-0.001394 -RE_467 = 5.3705350140E-04 + progress = 0.009213 -RE_468 = 5.2624809810E-04 + progress = 0.020120 -RE_469 = 5.2640045748E-04 - progress =-0.000290 -RE_470 = 5.2326652218E-04 + progress = 0.005954 -RE_471 = 5.1909920223E-04 + progress = 0.007964 -RE_472 = 5.1461395316E-04 + progress = 0.008640 -RE_473 = 5.1221252407E-04 + progress = 0.004666 -RE_474 = 5.1003530441E-04 + progress = 0.004251 -RE_475 = 5.0264427729E-04 + progress = 0.014491 -RE_476 = 4.9969522927E-04 + progress = 0.005867 -RE_477 = 4.9939439405E-04 + progress = 0.000602 -RE_478 = 4.9978633470E-04 - progress =-0.000785 -RE_479 = 4.9796225468E-04 + progress = 0.003650 -RE_480 = 4.9784363839E-04 + progress = 0.000238 -RE_481 = 4.9793411850E-04 - progress =-0.000182 -RE_482 = 4.9811336909E-04 - progress =-0.000360 -RE_483 = 4.9814250300E-04 - progress =-0.000058 -RE_484 = 4.9246409969E-04 + progress = 0.011399 -RE_485 = 4.8888046236E-04 + progress = 0.007277 -RE_486 = 4.8648744728E-04 + progress = 0.004895 -RE_487 = 4.8111270073E-04 + progress = 0.011048 -RE_488 = 4.7796869216E-04 + progress = 0.006535 -RE_489 = 4.7055691001E-04 + progress = 0.015507 -RE_490 = 4.6821299502E-04 + progress = 0.004981 -RE_491 = 4.6597126977E-04 + progress = 0.004788 -RE_492 = 4.5635891561E-04 + progress = 0.020629 -RE_493 = 4.5055349458E-04 + progress = 0.012721 -RE_494 = 4.5026238878E-04 + progress = 0.000646 -RE_495 = 4.5028858303E-04 - progress =-0.000058 -RE_496 = 4.4495245559E-04 + progress = 0.011850 -RE_497 = 4.3929980433E-04 + progress = 0.012704 -RE_498 = 4.3495546189E-04 + progress = 0.009889 -RE_499 = 4.3259738521E-04 + progress = 0.005421 -RE_500 = 4.2842884739E-04 + progress = 0.009636 -RE_501 = 4.1024660586E-04 + progress = 0.042439 -RE_502 = 4.0662772876E-04 + progress = 0.008821 -RE_503 = 4.0344469121E-04 + progress = 0.007828 -RE_504 = 3.9158565949E-04 + progress = 0.029394 -RE_505 = 3.8214134075E-04 + progress = 0.024118 -RE_506 = 3.8123875120E-04 + progress = 0.002362 -RE_507 = 3.6292146084E-04 + progress = 0.048047 -RE_508 = 3.5888113900E-04 + progress = 0.011133 -RE_509 = 3.5647332323E-04 + progress = 0.006709 -RE_510 = 3.0692273527E-04 + progress = 0.139002 -RE_511 = 3.0092599589E-04 + progress = 0.019538 -RE_512 = 2.9213974879E-04 + progress = 0.029197 -RE_513 = 2.8774229693E-04 + progress = 0.015053 -RE_514 = 2.6915976185E-04 + progress = 0.064580 -RE_515 = 2.5976376743E-04 + progress = 0.034909 -RE_516 = 2.5872410047E-04 + progress = 0.004002 -RE_517 = 2.5889519358E-04 - progress =-0.000661 -RE_518 = 2.5972571878E-04 - progress =-0.003208 -RE_519 = 2.5190763606E-04 + progress = 0.030101 -RE_520 = 2.4866905701E-04 + progress = 0.012856 -RE_521 = 2.4878832151E-04 - progress =-0.000480 -RE_522 = 2.1332135174E-04 + progress = 0.142559 -RE_523 = 1.9039910151E-04 + progress = 0.107454 -RE_524 = 1.7997809179E-04 + progress = 0.054732 -RE_525 = 1.7957034484E-04 + progress = 0.002266 -RE_526 = 1.6502556767E-04 + progress = 0.080998 -RE_527 = 1.6314771034E-04 + progress = 0.011379 -RE_528 = 1.6126916049E-04 + progress = 0.011514 -RE_529 = 1.5728530225E-04 + progress = 0.024703 -RE_530 = 1.5528272047E-04 + progress = 0.012732 -RE_531 = 1.5450550320E-04 + progress = 0.005005 -RE_532 = 1.4708828134E-04 + progress = 0.048006 -RE_533 = 1.4703292882E-04 + progress = 0.000376 -RE_534 = 1.4732946161E-04 - progress =-0.002017 -RE_535 = 1.4827872582E-04 - progress =-0.006443 -RE_536 = 1.4927956908E-04 - progress =-0.006750 -RE_537 = 1.4937534388E-04 - progress =-0.000642 -RE_538 = 1.4971880811E-04 - progress =-0.002299 -RE_539 = 1.4474670254E-04 + progress = 0.033210 -RE_540 = 1.4348026895E-04 + progress = 0.008749 -RE_541 = 1.4448703978E-04 - progress =-0.007017 -RE_542 = 1.4575291310E-04 - progress =-0.008761 -RE_543 = 1.4688161682E-04 - progress =-0.007744 -RE_544 = 1.4680472554E-04 -+ progress = 0.000523 -RE_545 = 1.4300014701E-04 + progress = 0.025916 -RE_546 = 1.3928162419E-04 + progress = 0.026004 -RE_547 = 1.3639689287E-04 + progress = 0.020711 -RE_548 = 1.3249409762E-04 + progress = 0.028614 -RE_549 = 1.3229442619E-04 + progress = 0.001507 -RE_550 = 1.2933215000E-04 + progress = 0.022392 -RE_551 = 1.2943893617E-04 - progress =-0.000826 -RE_552 = 1.2841257435E-04 + progress = 0.007929 -RE_553 = 1.2719451933E-04 + progress = 0.009485 -RE_554 = 1.2139485540E-04 + progress = 0.045597 -RE_555 = 1.1940919823E-04 + progress = 0.016357 -RE_556 = 1.1786550013E-04 + progress = 0.012928 -RE_557 = 1.1548851425E-04 + progress = 0.020167 -RE_558 = 1.1592241846E-04 - progress =-0.003757 -RE_559 = 1.0967993280E-04 + progress = 0.053851 -RE_560 = 1.0817742938E-04 + progress = 0.013699 -RE_561 = 1.0856407225E-04 - progress =-0.003574 -RE_562 = 9.1338040223E-05 + progress = 0.158672 -RE_563 = 8.5157125439E-05 + progress = 0.067671 -RE_564 = 8.1312847189E-05 + progress = 0.045143 -RE_565 = 8.0720580556E-05 + progress = 0.007284 -RE_566 = 8.0424756641E-05 + progress = 0.003665 -RE_567 = 8.0315221153E-05 + progress = 0.001362 -RE_568 = 7.7495372292E-05 + progress = 0.035110 -RE_569 = 7.6147934314E-05 + progress = 0.017387 -RE_570 = 7.2468801113E-05 + progress = 0.048316 -RE_571 = 7.0545935116E-05 + progress = 0.026534 -RE_572 = 6.8852831651E-05 + progress = 0.024000 -RE_573 = 6.4103604799E-05 + progress = 0.068976 -RE_574 = 6.0107042837E-05 + progress = 0.062345 -RE_575 = 5.7034988940E-05 + progress = 0.051110 -RE_576 = 5.3227834983E-05 + progress = 0.066751 -RE_577 = 5.2891853125E-05 + progress = 0.006312 -RE_578 = 5.1036438269E-05 + progress = 0.035079 -RE_579 = 5.0802825483E-05 + progress = 0.004577 -RE_580 = 5.0531201577E-05 + progress = 0.005347 -RE_581 = 5.0585050162E-05 - progress =-0.001066 -RE_582 = 5.0381378543E-05 + progress = 0.004026 -RE_583 = 5.0414119400E-05 - progress =-0.000650 -RE_584 = 5.0830165226E-05 - progress =-0.008253 -RE_585 = 5.0922678500E-05 - progress =-0.001820 -RE_586 = 5.0862617613E-05 -+ progress = 0.001179 -RE_587 = 5.0769700544E-05 -+ progress = 0.001827 -RE_588 = 5.0724352613E-05 -+ progress = 0.000893 -RE_589 = 5.0710861934E-05 -+ progress = 0.000266 -RE_590 = 5.0737382050E-05 - progress =-0.000523 -RE_591 = 5.0835174582E-05 - progress =-0.001927 -RE_592 = 5.0816041955E-05 -+ progress = 0.000376 -RE_593 = 5.0604263715E-05 -+ progress = 0.004168 -RE_594 = 5.0584907005E-05 -+ progress = 0.000383 -RE_595 = 5.0186939553E-05 + progress = 0.007867 -RE_596 = 4.9608725681E-05 + progress = 0.011521 -RE_597 = 4.9636897691E-05 - progress =-0.000568 -RE_598 = 4.9688534522E-05 - progress =-0.001040 -RE_599 = 4.8807143218E-05 + progress = 0.017738 -RE_600 = 4.8764010611E-05 + progress = 0.000884 -RE_601 = 4.8670305743E-05 + progress = 0.001922 -RE_602 = 4.7368854063E-05 + progress = 0.026740 -RE_603 = 4.6595277425E-05 + progress = 0.016331 -RE_604 = 4.6407755671E-05 + progress = 0.004024 -RE_605 = 4.6400408578E-05 + progress = 0.000158 -RE_606 = 4.6449726728E-05 - progress =-0.001063 -RE_607 = 4.6318911983E-05 + progress = 0.002816 -RE_608 = 4.5966860443E-05 + progress = 0.007601 -RE_609 = 4.5097715263E-05 + progress = 0.018908 -RE_610 = 4.3624474166E-05 + progress = 0.032668 -RE_611 = 4.3597166846E-05 + progress = 0.000626 -RE_612 = 4.3137588307E-05 + progress = 0.010541 -RE_613 = 4.2885016225E-05 + progress = 0.005855 -RE_614 = 4.2860854107E-05 + progress = 0.000563 -RE_615 = 4.2423248202E-05 + progress = 0.010210 -RE_616 = 4.1928410605E-05 + progress = 0.011664 -RE_617 = 4.1621435996E-05 + progress = 0.007321 -RE_618 = 4.1635579932E-05 - progress =-0.000340 -RE_619 = 4.1519039876E-05 + progress = 0.002799 -RE_620 = 4.1457739803E-05 + progress = 0.001476 -RE_621 = 4.1505581848E-05 - progress =-0.001154 -RE_622 = 4.1206140471E-05 + progress = 0.007214 -RE_623 = 4.1094335894E-05 + progress = 0.002713 -RE_624 = 4.0861351916E-05 + progress = 0.005669 -RE_625 = 3.9456384764E-05 + progress = 0.034384 -RE_626 = 3.9212724941E-05 + progress = 0.006175 -RE_627 = 3.9080741651E-05 + progress = 0.003366 -RE_628 = 3.6712170052E-05 + progress = 0.060607 -RE_629 = 3.4629843855E-05 + progress = 0.056720 -RE_630 = 3.3764120509E-05 + progress = 0.024999 -RE_631 = 3.2326300054E-05 + progress = 0.042584 -RE_632 = 3.1728256473E-05 + progress = 0.018500 -RE_633 = 2.9108650236E-05 + progress = 0.082564 -RE_634 = 2.8725358110E-05 + progress = 0.013168 -RE_635 = 2.6868337264E-05 + progress = 0.064647 -RE_636 = 2.6895663992E-05 - progress =-0.001017 -RE_637 = 2.3479232924E-05 + progress = 0.127025 -RE_638 = 1.9989315802E-05 + progress = 0.148638 -RE_639 = 1.9261374030E-05 + progress = 0.036417 -RE_640 = 1.9022269374E-05 + progress = 0.012414 -RE_641 = 1.9038620191E-05 - progress =-0.000860 -RE_642 = 1.8995520120E-05 + progress = 0.002264 -RE_643 = 1.9148675171E-05 - progress =-0.008063 -RE_644 = 1.8902304700E-05 + progress = 0.012866 -RE_645 = 1.8689827318E-05 + progress = 0.011241 -RE_646 = 1.8719753679E-05 - progress =-0.001601 -RE_647 = 1.8757475372E-05 - progress =-0.002015 -RE_648 = 1.8847016637E-05 - progress =-0.004774 -RE_649 = 1.8573115948E-05 + progress = 0.014533 -RE_650 = 1.7061785416E-05 + progress = 0.081372 -RE_651 = 1.6337975143E-05 + progress = 0.042423 -RE_652 = 1.5506400088E-05 + progress = 0.050898 -RE_653 = 1.1661472616E-05 + progress = 0.247957 -RE_654 = 1.1712038116E-05 - progress =-0.004336 -RE_655 = 9.6533360080E-06 + progress = 0.175777 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 655 -Total number of matrix-vector products: 655 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.5617 ---Everything below is processor times-- -Total time: 0.5559 - Initialization time: 0.1068 - init interaction: 0.0000 - init Dmatrix: 0.0026 - FFT setup: 0.1035 - make particle: 0.0001 - Internal fields: 0.4483 - one solution: 0.4483 - matvec products: 0.4246 - incident beam: 0.0004 - init solver: 0.0008 - one iteration: 0.0006 - matvec products: 0.0006 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.12/CrossSec-Y deleted file mode 100644 index 42299d81..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.20396733e-24 -Qext = 6.577315371e-29 -Cabs = 8.099999498e-25 -Qabs = 4.425057879e-29 -Cenh = 1.2039673303E-24 -Crad = 3.9396738051E-25 - -EELS and Cathodoluminescence - -Peels = 2.7787208121E-03 -Pcl = 9.0926500410E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.12/log deleted file mode 100644 index 0ede51c0..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.12/log +++ /dev/null @@ -1,667 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.12 -grid 10 -lambda 397.38525135772835 -m 0.05 2.07 ' -lambda: 397.3852514 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 0.05+2.07i -Dipoles/lambda: 26.4924 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.206913668 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:1856.127499+95.26549211i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 7.8960349097E-01 + progress = 0.210397 -RE_002 = 7.1525319025E-01 + progress = 0.094162 -RE_003 = 7.0015189143E-01 + progress = 0.021113 -RE_004 = 7.0477361983E-01 - progress =-0.006601 -RE_005 = 7.2340218059E-01 - progress =-0.026432 -RE_006 = 7.1405986068E-01 -+ progress = 0.012914 -RE_007 = 6.9747391076E-01 + progress = 0.023228 -RE_008 = 6.2937963041E-01 + progress = 0.097630 -RE_009 = 6.0090652434E-01 + progress = 0.045240 -RE_010 = 5.2263967530E-01 + progress = 0.130248 -RE_011 = 5.1510238052E-01 + progress = 0.014422 -RE_012 = 4.7859853322E-01 + progress = 0.070867 -RE_013 = 4.6987045928E-01 + progress = 0.018237 -RE_014 = 4.5936044361E-01 + progress = 0.022368 -RE_015 = 4.5798168758E-01 + progress = 0.003001 -RE_016 = 4.6362388469E-01 - progress =-0.012320 -RE_017 = 4.5650370532E-01 + progress = 0.015358 -RE_018 = 4.5486653933E-01 + progress = 0.003586 -RE_019 = 4.5907578005E-01 - progress =-0.009254 -RE_020 = 4.5581322910E-01 -+ progress = 0.007107 -RE_021 = 4.4392656946E-01 + progress = 0.026078 -RE_022 = 4.3850497663E-01 + progress = 0.012213 -RE_023 = 4.3881776066E-01 - progress =-0.000713 -RE_024 = 4.0856405869E-01 + progress = 0.068944 -RE_025 = 3.8510135174E-01 + progress = 0.057427 -RE_026 = 3.6549751926E-01 + progress = 0.050906 -RE_027 = 3.4753821862E-01 + progress = 0.049137 -RE_028 = 3.4561800613E-01 + progress = 0.005525 -RE_029 = 3.4713784173E-01 - progress =-0.004397 -RE_030 = 3.4431588715E-01 + progress = 0.008129 -RE_031 = 3.4050163861E-01 + progress = 0.011078 -RE_032 = 3.3519232975E-01 + progress = 0.015593 -RE_033 = 3.3334463260E-01 + progress = 0.005512 -RE_034 = 3.3254966259E-01 + progress = 0.002385 -RE_035 = 3.3038469202E-01 + progress = 0.006510 -RE_036 = 3.2819894383E-01 + progress = 0.006616 -RE_037 = 3.2331989804E-01 + progress = 0.014866 -RE_038 = 3.2346763203E-01 - progress =-0.000457 -RE_039 = 3.2072336671E-01 + progress = 0.008484 -RE_040 = 3.1936355090E-01 + progress = 0.004240 -RE_041 = 3.1813762546E-01 + progress = 0.003839 -RE_042 = 3.1909141653E-01 - progress =-0.002998 -RE_043 = 3.1941424447E-01 - progress =-0.001012 -RE_044 = 3.1832850153E-01 -+ progress = 0.003399 -RE_045 = 3.1661571898E-01 + progress = 0.005381 -RE_046 = 3.1718496739E-01 - progress =-0.001798 -RE_047 = 3.0417298548E-01 + progress = 0.041023 -RE_048 = 2.9380025674E-01 + progress = 0.034101 -RE_049 = 2.7628350827E-01 + progress = 0.059621 -RE_050 = 2.6538512764E-01 + progress = 0.039446 -RE_051 = 2.6078641668E-01 + progress = 0.017328 -RE_052 = 2.6133439758E-01 - progress =-0.002101 -RE_053 = 2.5786458920E-01 + progress = 0.013277 -RE_054 = 2.5864661320E-01 - progress =-0.003033 -RE_055 = 2.5667289660E-01 + progress = 0.007631 -RE_056 = 2.5105876077E-01 + progress = 0.021873 -RE_057 = 2.4753646401E-01 + progress = 0.014030 -RE_058 = 2.3681856026E-01 + progress = 0.043298 -RE_059 = 2.3296917490E-01 + progress = 0.016255 -RE_060 = 2.3377333479E-01 - progress =-0.003452 -RE_061 = 2.2563641283E-01 + progress = 0.034807 -RE_062 = 2.2261512602E-01 + progress = 0.013390 -RE_063 = 2.1402753662E-01 + progress = 0.038576 -RE_064 = 2.1200677191E-01 + progress = 0.009442 -RE_065 = 1.9222355542E-01 + progress = 0.093314 -RE_066 = 1.7960541377E-01 + progress = 0.065643 -RE_067 = 1.7304784041E-01 + progress = 0.036511 -RE_068 = 1.6922524039E-01 + progress = 0.022090 -RE_069 = 1.6547458313E-01 + progress = 0.022164 -RE_070 = 1.6292393517E-01 + progress = 0.015414 -RE_071 = 1.6249342003E-01 + progress = 0.002642 -RE_072 = 1.6249418757E-01 - progress =-0.000005 -RE_073 = 1.6171363241E-01 + progress = 0.004804 -RE_074 = 1.6175752634E-01 - progress =-0.000271 -RE_075 = 1.6167696280E-01 + progress = 0.000498 -RE_076 = 1.6080472370E-01 + progress = 0.005395 -RE_077 = 1.5918150470E-01 + progress = 0.010094 -RE_078 = 1.5809047315E-01 + progress = 0.006854 -RE_079 = 1.5505489266E-01 + progress = 0.019202 -RE_080 = 1.4994238143E-01 + progress = 0.032972 -RE_081 = 1.4086941270E-01 + progress = 0.060510 -RE_082 = 1.3859433327E-01 + progress = 0.016150 -RE_083 = 1.3213939637E-01 + progress = 0.046574 -RE_084 = 1.3181528309E-01 + progress = 0.002453 -RE_085 = 1.3056854815E-01 + progress = 0.009458 -RE_086 = 1.2931227779E-01 + progress = 0.009622 -RE_087 = 1.2655716595E-01 + progress = 0.021306 -RE_088 = 1.2527857958E-01 + progress = 0.010103 -RE_089 = 1.2284778841E-01 + progress = 0.019403 -RE_090 = 1.2216146418E-01 + progress = 0.005587 -RE_091 = 1.2152941615E-01 + progress = 0.005174 -RE_092 = 1.2095851900E-01 + progress = 0.004698 -RE_093 = 1.2011986166E-01 + progress = 0.006933 -RE_094 = 1.1996878201E-01 + progress = 0.001258 -RE_095 = 1.1915919501E-01 + progress = 0.006748 -RE_096 = 1.1896901366E-01 + progress = 0.001596 -RE_097 = 1.1868941424E-01 + progress = 0.002350 -RE_098 = 1.1704547861E-01 + progress = 0.013851 -RE_099 = 1.1662650421E-01 + progress = 0.003580 -RE_100 = 1.1664569773E-01 - progress =-0.000165 -RE_101 = 1.1605617612E-01 + progress = 0.005054 -RE_102 = 1.1603796456E-01 + progress = 0.000157 -RE_103 = 1.1563029776E-01 + progress = 0.003513 -RE_104 = 1.1484596338E-01 + progress = 0.006783 -RE_105 = 1.1377679120E-01 + progress = 0.009310 -RE_106 = 1.1311961039E-01 + progress = 0.005776 -RE_107 = 1.0930331660E-01 + progress = 0.033737 -RE_108 = 1.0719198398E-01 + progress = 0.019316 -RE_109 = 1.0616909490E-01 + progress = 0.009543 -RE_110 = 1.0153626178E-01 + progress = 0.043636 -RE_111 = 9.8666642680E-02 + progress = 0.028262 -RE_112 = 9.7645931420E-02 + progress = 0.010345 -RE_113 = 9.5589390692E-02 + progress = 0.021061 -RE_114 = 9.5172895675E-02 + progress = 0.004357 -RE_115 = 9.2297518184E-02 + progress = 0.030212 -RE_116 = 9.1685145141E-02 + progress = 0.006635 -RE_117 = 9.0556593499E-02 + progress = 0.012309 -RE_118 = 8.7663303500E-02 + progress = 0.031950 -RE_119 = 8.6892829295E-02 + progress = 0.008789 -RE_120 = 8.6659797286E-02 + progress = 0.002682 -RE_121 = 8.5818917588E-02 + progress = 0.009703 -RE_122 = 8.4780642944E-02 + progress = 0.012098 -RE_123 = 8.4560914177E-02 + progress = 0.002592 -RE_124 = 8.3420974014E-02 + progress = 0.013481 -RE_125 = 8.3377870955E-02 + progress = 0.000517 -RE_126 = 8.3357921282E-02 + progress = 0.000239 -RE_127 = 8.3326412475E-02 + progress = 0.000378 -RE_128 = 8.3366712535E-02 - progress =-0.000484 -RE_129 = 8.2708693495E-02 + progress = 0.007893 -RE_130 = 8.2740980514E-02 - progress =-0.000390 -RE_131 = 8.1293266754E-02 + progress = 0.017497 -RE_132 = 8.0922057245E-02 + progress = 0.004566 -RE_133 = 8.0098348989E-02 + progress = 0.010179 -RE_134 = 8.0072247188E-02 + progress = 0.000326 -RE_135 = 7.9615690871E-02 + progress = 0.005702 -RE_136 = 7.9172200892E-02 + progress = 0.005570 -RE_137 = 7.9099973722E-02 + progress = 0.000912 -RE_138 = 7.8839333502E-02 + progress = 0.003295 -RE_139 = 7.8133332457E-02 + progress = 0.008955 -RE_140 = 7.6460183499E-02 + progress = 0.021414 -RE_141 = 7.5598469107E-02 + progress = 0.011270 -RE_142 = 7.5179778635E-02 + progress = 0.005538 -RE_143 = 7.4614315947E-02 + progress = 0.007521 -RE_144 = 7.3886853812E-02 + progress = 0.009750 -RE_145 = 7.3563231908E-02 + progress = 0.004380 -RE_146 = 7.3557310201E-02 + progress = 0.000080 -RE_147 = 7.3334153907E-02 + progress = 0.003034 -RE_148 = 7.3205227338E-02 + progress = 0.001758 -RE_149 = 7.2777421533E-02 + progress = 0.005844 -RE_150 = 7.2057472812E-02 + progress = 0.009892 -RE_151 = 7.0977800576E-02 + progress = 0.014983 -RE_152 = 6.9961414744E-02 + progress = 0.014320 -RE_153 = 6.9784925145E-02 + progress = 0.002523 -RE_154 = 6.9661424903E-02 + progress = 0.001770 -RE_155 = 6.9526987091E-02 + progress = 0.001930 -RE_156 = 6.9475029132E-02 + progress = 0.000747 -RE_157 = 6.7411898762E-02 + progress = 0.029696 -RE_158 = 6.5897071387E-02 + progress = 0.022471 -RE_159 = 6.5024990838E-02 + progress = 0.013234 -RE_160 = 6.4564433448E-02 + progress = 0.007083 -RE_161 = 6.2731175949E-02 + progress = 0.028394 -RE_162 = 6.1479522424E-02 + progress = 0.019953 -RE_163 = 6.0106879324E-02 + progress = 0.022327 -RE_164 = 5.9506231405E-02 + progress = 0.009993 -RE_165 = 5.7609174341E-02 + progress = 0.031880 -RE_166 = 5.1512378976E-02 + progress = 0.105830 -RE_167 = 4.9951825931E-02 + progress = 0.030295 -RE_168 = 4.9439680870E-02 + progress = 0.010253 -RE_169 = 4.9320382096E-02 + progress = 0.002413 -RE_170 = 4.9284772754E-02 + progress = 0.000722 -RE_171 = 4.8992902684E-02 + progress = 0.005922 -RE_172 = 4.8545822192E-02 + progress = 0.009125 -RE_173 = 4.8127414431E-02 + progress = 0.008619 -RE_174 = 4.8198788248E-02 - progress =-0.001483 -RE_175 = 4.8304550704E-02 - progress =-0.002194 -RE_176 = 4.8657983371E-02 - progress =-0.007317 -RE_177 = 4.7380775575E-02 + progress = 0.026249 -RE_178 = 4.5436721359E-02 + progress = 0.041030 -RE_179 = 4.4598413587E-02 + progress = 0.018450 -RE_180 = 4.3737369704E-02 + progress = 0.019307 -RE_181 = 4.3513291958E-02 + progress = 0.005123 -RE_182 = 4.3603230300E-02 - progress =-0.002067 -RE_183 = 4.2995838448E-02 + progress = 0.013930 -RE_184 = 4.2485611845E-02 + progress = 0.011867 -RE_185 = 4.2218303660E-02 + progress = 0.006292 -RE_186 = 4.1841761482E-02 + progress = 0.008919 -RE_187 = 4.2123352609E-02 - progress =-0.006730 -RE_188 = 4.2405813657E-02 - progress =-0.006706 -RE_189 = 4.2734950419E-02 - progress =-0.007762 -RE_190 = 4.2771419708E-02 - progress =-0.000853 -RE_191 = 4.1234108519E-02 + progress = 0.035942 -RE_192 = 4.0719208565E-02 + progress = 0.012487 -RE_193 = 3.7255051953E-02 + progress = 0.085074 -RE_194 = 3.3920251214E-02 + progress = 0.089513 -RE_195 = 3.3999936080E-02 - progress =-0.002349 -RE_196 = 3.0805645610E-02 + progress = 0.093950 -RE_197 = 2.9784156980E-02 + progress = 0.033159 -RE_198 = 2.8778153430E-02 + progress = 0.033776 -RE_199 = 2.8240176576E-02 + progress = 0.018694 -RE_200 = 2.7684404450E-02 + progress = 0.019680 -RE_201 = 2.4991307900E-02 + progress = 0.097278 -RE_202 = 2.4699384780E-02 + progress = 0.011681 -RE_203 = 2.4109954482E-02 + progress = 0.023864 -RE_204 = 2.3157543642E-02 + progress = 0.039503 -RE_205 = 2.0299092058E-02 + progress = 0.123435 -RE_206 = 1.9862207777E-02 + progress = 0.021522 -RE_207 = 1.9002272135E-02 + progress = 0.043295 -RE_208 = 1.8503549092E-02 + progress = 0.026245 -RE_209 = 1.7370229827E-02 + progress = 0.061249 -RE_210 = 1.7335108161E-02 + progress = 0.002022 -RE_211 = 1.6538249780E-02 + progress = 0.045968 -RE_212 = 1.6267039321E-02 + progress = 0.016399 -RE_213 = 1.6206684418E-02 + progress = 0.003710 -RE_214 = 1.6233028052E-02 - progress =-0.001625 -RE_215 = 1.6262247524E-02 - progress =-0.001800 -RE_216 = 1.6189211045E-02 + progress = 0.004491 -RE_217 = 1.6123107242E-02 + progress = 0.004083 -RE_218 = 1.5981312010E-02 + progress = 0.008795 -RE_219 = 1.5949980568E-02 + progress = 0.001961 -RE_220 = 1.5894446816E-02 + progress = 0.003482 -RE_221 = 1.5738598874E-02 + progress = 0.009805 -RE_222 = 1.5654012150E-02 + progress = 0.005374 -RE_223 = 1.5497092852E-02 + progress = 0.010024 -RE_224 = 1.5412449858E-02 + progress = 0.005462 -RE_225 = 1.5216717646E-02 + progress = 0.012700 -RE_226 = 1.5144781660E-02 + progress = 0.004727 -RE_227 = 1.5220157038E-02 - progress =-0.004977 -RE_228 = 1.5108312794E-02 + progress = 0.007348 -RE_229 = 1.4487129277E-02 + progress = 0.041115 -RE_230 = 1.3906277692E-02 + progress = 0.040094 -RE_231 = 1.3714769413E-02 + progress = 0.013771 -RE_232 = 1.3690263475E-02 + progress = 0.001787 -RE_233 = 1.3705372426E-02 - progress =-0.001104 -RE_234 = 1.3822328854E-02 - progress =-0.008534 -RE_235 = 1.3830572073E-02 - progress =-0.000596 -RE_236 = 1.3819892180E-02 -+ progress = 0.000772 -RE_237 = 1.3827852783E-02 - progress =-0.000576 -RE_238 = 1.3976715970E-02 - progress =-0.010765 -RE_239 = 1.4210687029E-02 - progress =-0.016740 -RE_240 = 1.4322612304E-02 - progress =-0.007876 -RE_241 = 1.4316860770E-02 -+ progress = 0.000402 -RE_242 = 1.4400751938E-02 - progress =-0.005860 -RE_243 = 1.4404835647E-02 - progress =-0.000284 -RE_244 = 1.4321697230E-02 -+ progress = 0.005772 -RE_245 = 1.4333582526E-02 - progress =-0.000830 -RE_246 = 1.4223636358E-02 -+ progress = 0.007671 -RE_247 = 1.4056878566E-02 -+ progress = 0.011724 -RE_248 = 1.3908501301E-02 -+ progress = 0.010555 -RE_249 = 1.3756316417E-02 -+ progress = 0.010942 -RE_250 = 1.3688192207E-02 + progress = 0.004952 -RE_251 = 1.3655561541E-02 + progress = 0.002384 -RE_252 = 1.3629704953E-02 + progress = 0.001893 -RE_253 = 1.3658177179E-02 - progress =-0.002089 -RE_254 = 1.3716446116E-02 - progress =-0.004266 -RE_255 = 1.3727529438E-02 - progress =-0.000808 -RE_256 = 1.3779213450E-02 - progress =-0.003765 -RE_257 = 1.3830461468E-02 - progress =-0.003719 -RE_258 = 1.3648050138E-02 -+ progress = 0.013189 -RE_259 = 1.3600259290E-02 + progress = 0.003502 -RE_260 = 1.3613432812E-02 - progress =-0.000969 -RE_261 = 1.3331349545E-02 + progress = 0.020721 -RE_262 = 1.3306847345E-02 + progress = 0.001838 -RE_263 = 1.3179599876E-02 + progress = 0.009563 -RE_264 = 1.3141707068E-02 + progress = 0.002875 -RE_265 = 1.3021273258E-02 + progress = 0.009164 -RE_266 = 1.3005822813E-02 + progress = 0.001187 -RE_267 = 1.2949783329E-02 + progress = 0.004309 -RE_268 = 1.2836509486E-02 + progress = 0.008747 -RE_269 = 1.2834425214E-02 + progress = 0.000162 -RE_270 = 1.2588041626E-02 + progress = 0.019197 -RE_271 = 1.2496512565E-02 + progress = 0.007271 -RE_272 = 1.2398441744E-02 + progress = 0.007848 -RE_273 = 1.2430508538E-02 - progress =-0.002586 -RE_274 = 1.2321384454E-02 + progress = 0.008779 -RE_275 = 1.2242763618E-02 + progress = 0.006381 -RE_276 = 1.2110748288E-02 + progress = 0.010783 -RE_277 = 1.2046348702E-02 + progress = 0.005318 -RE_278 = 1.2017009812E-02 + progress = 0.002436 -RE_279 = 1.1961746188E-02 + progress = 0.004599 -RE_280 = 1.1937816327E-02 + progress = 0.002001 -RE_281 = 1.1897491628E-02 + progress = 0.003378 -RE_282 = 1.1906342818E-02 - progress =-0.000744 -RE_283 = 1.1895402484E-02 + progress = 0.000919 -RE_284 = 1.1910878159E-02 - progress =-0.001301 -RE_285 = 1.1858861332E-02 + progress = 0.004367 -RE_286 = 1.1824375251E-02 + progress = 0.002908 -RE_287 = 1.1786185909E-02 + progress = 0.003230 -RE_288 = 1.1605351409E-02 + progress = 0.015343 -RE_289 = 1.1594531354E-02 + progress = 0.000932 -RE_290 = 1.1516793868E-02 + progress = 0.006705 -RE_291 = 1.1500991069E-02 + progress = 0.001372 -RE_292 = 1.1499279027E-02 + progress = 0.000149 -RE_293 = 1.1475774581E-02 + progress = 0.002044 -RE_294 = 1.1467930312E-02 + progress = 0.000684 -RE_295 = 1.1482338289E-02 - progress =-0.001256 -RE_296 = 1.1503174662E-02 - progress =-0.001815 -RE_297 = 1.1484793795E-02 -+ progress = 0.001598 -RE_298 = 1.1425816235E-02 + progress = 0.005135 -RE_299 = 1.1371117008E-02 + progress = 0.004787 -RE_300 = 1.1306932087E-02 + progress = 0.005645 -RE_301 = 1.1241054761E-02 + progress = 0.005826 -RE_302 = 1.1226545107E-02 + progress = 0.001291 -RE_303 = 1.1148019726E-02 + progress = 0.006995 -RE_304 = 1.1090841527E-02 + progress = 0.005129 -RE_305 = 1.0866594139E-02 + progress = 0.020219 -RE_306 = 1.0746548739E-02 + progress = 0.011047 -RE_307 = 1.0432891676E-02 + progress = 0.029187 -RE_308 = 1.0105356993E-02 + progress = 0.031394 -RE_309 = 1.0204230224E-02 - progress =-0.009784 -RE_310 = 1.0131583315E-02 -+ progress = 0.007119 -RE_311 = 1.0080498815E-02 + progress = 0.005042 -RE_312 = 9.4820123694E-03 + progress = 0.059371 -RE_313 = 8.9362179236E-03 + progress = 0.057561 -RE_314 = 8.8741259499E-03 + progress = 0.006948 -RE_315 = 8.6947181139E-03 + progress = 0.020217 -RE_316 = 8.6996640688E-03 - progress =-0.000569 -RE_317 = 8.3006097903E-03 + progress = 0.045870 -RE_318 = 7.9967359127E-03 + progress = 0.036609 -RE_319 = 7.7676607161E-03 + progress = 0.028646 -RE_320 = 7.6885811545E-03 + progress = 0.010181 -RE_321 = 7.6414105351E-03 + progress = 0.006135 -RE_322 = 7.6620748870E-03 - progress =-0.002704 -RE_323 = 7.6690338841E-03 - progress =-0.000908 -RE_324 = 7.6861011978E-03 - progress =-0.002225 -RE_325 = 7.7098468599E-03 - progress =-0.003089 -RE_326 = 7.6258834936E-03 + progress = 0.010890 -RE_327 = 7.5725177500E-03 + progress = 0.006998 -RE_328 = 7.4676786250E-03 + progress = 0.013845 -RE_329 = 7.4742806551E-03 - progress =-0.000884 -RE_330 = 7.3929751602E-03 + progress = 0.010878 -RE_331 = 7.1802538766E-03 + progress = 0.028773 -RE_332 = 7.0703704217E-03 + progress = 0.015304 -RE_333 = 7.0071928848E-03 + progress = 0.008936 -RE_334 = 6.5227502942E-03 + progress = 0.069135 -RE_335 = 6.2618366055E-03 + progress = 0.040001 -RE_336 = 6.2032495984E-03 + progress = 0.009356 -RE_337 = 5.8073447264E-03 + progress = 0.063822 -RE_338 = 5.7533900897E-03 + progress = 0.009291 -RE_339 = 5.1282445647E-03 + progress = 0.108657 -RE_340 = 4.9446920708E-03 + progress = 0.035792 -RE_341 = 3.8459143275E-03 + progress = 0.222214 -RE_342 = 3.7772046052E-03 + progress = 0.017866 -RE_343 = 3.5630835426E-03 + progress = 0.056688 -RE_344 = 3.6032356507E-03 - progress =-0.011269 -RE_345 = 3.6209205077E-03 - progress =-0.004908 -RE_346 = 3.6918661907E-03 - progress =-0.019593 -RE_347 = 3.7356296195E-03 - progress =-0.011854 -RE_348 = 3.7617230555E-03 - progress =-0.006985 -RE_349 = 3.7974570286E-03 - progress =-0.009499 -RE_350 = 3.8094605451E-03 - progress =-0.003161 -RE_351 = 3.8240228754E-03 - progress =-0.003823 -RE_352 = 3.8482328480E-03 - progress =-0.006331 -RE_353 = 3.8899131613E-03 - progress =-0.010831 -RE_354 = 3.9279189769E-03 - progress =-0.009770 -RE_355 = 3.9616215906E-03 - progress =-0.008580 -RE_356 = 3.9656828246E-03 - progress =-0.001025 -RE_357 = 3.8831013970E-03 -+ progress = 0.020824 -RE_358 = 3.8068751617E-03 -+ progress = 0.019630 -RE_359 = 3.6196003510E-03 -+ progress = 0.049194 -RE_360 = 3.5821920021E-03 -+ progress = 0.010335 -RE_361 = 3.4883174694E-03 + progress = 0.026206 -RE_362 = 3.2289196530E-03 + progress = 0.074362 -RE_363 = 3.2353336986E-03 - progress =-0.001986 -RE_364 = 2.9748478269E-03 + progress = 0.080513 -RE_365 = 2.8837975620E-03 + progress = 0.030607 -RE_366 = 2.8163665430E-03 + progress = 0.023383 -RE_367 = 2.7285371286E-03 + progress = 0.031185 -RE_368 = 2.5974824306E-03 + progress = 0.048031 -RE_369 = 2.4954391064E-03 + progress = 0.039285 -RE_370 = 2.2638960995E-03 + progress = 0.092786 -RE_371 = 2.1586966109E-03 + progress = 0.046468 -RE_372 = 1.8473869867E-03 + progress = 0.144212 -RE_373 = 1.5980926567E-03 + progress = 0.134944 -RE_374 = 1.4824315116E-03 + progress = 0.072374 -RE_375 = 1.3914595237E-03 + progress = 0.061367 -RE_376 = 1.3596339860E-03 + progress = 0.022872 -RE_377 = 1.2868633618E-03 + progress = 0.053522 -RE_378 = 1.2210746876E-03 + progress = 0.051123 -RE_379 = 1.1815592035E-03 + progress = 0.032361 -RE_380 = 1.1043735809E-03 + progress = 0.065325 -RE_381 = 1.0664308741E-03 + progress = 0.034357 -RE_382 = 1.0764634083E-03 - progress =-0.009408 -RE_383 = 1.0815974479E-03 - progress =-0.004769 -RE_384 = 1.0853130192E-03 - progress =-0.003435 -RE_385 = 1.0914982081E-03 - progress =-0.005699 -RE_386 = 1.0784171681E-03 -+ progress = 0.011984 -RE_387 = 1.0829397629E-03 - progress =-0.004194 -RE_388 = 1.0942466492E-03 - progress =-0.010441 -RE_389 = 1.1063986993E-03 - progress =-0.011105 -RE_390 = 1.1196741706E-03 - progress =-0.011999 -RE_391 = 1.1296191720E-03 - progress =-0.008882 -RE_392 = 1.1335109046E-03 - progress =-0.003445 -RE_393 = 1.1188200978E-03 -+ progress = 0.012960 -RE_394 = 1.1164977861E-03 -+ progress = 0.002076 -RE_395 = 1.1167571578E-03 - progress =-0.000232 -RE_396 = 1.1163473443E-03 -+ progress = 0.000367 -RE_397 = 1.1152596988E-03 -+ progress = 0.000974 -RE_398 = 1.1172610432E-03 - progress =-0.001795 -RE_399 = 1.1121202443E-03 -+ progress = 0.004601 -RE_400 = 1.0855210760E-03 -+ progress = 0.023918 -RE_401 = 1.0598690373E-03 + progress = 0.023631 -RE_402 = 1.0410572149E-03 + progress = 0.017749 -RE_403 = 1.0227770121E-03 + progress = 0.017559 -RE_404 = 1.0024847160E-03 + progress = 0.019840 -RE_405 = 9.9823999372E-04 + progress = 0.004234 -RE_406 = 9.9923174705E-04 - progress =-0.000994 -RE_407 = 1.0004509161E-03 - progress =-0.001220 -RE_408 = 1.0082248476E-03 - progress =-0.007770 -RE_409 = 1.0141645752E-03 - progress =-0.005891 -RE_410 = 1.0122670689E-03 -+ progress = 0.001871 -RE_411 = 1.0094319086E-03 -+ progress = 0.002801 -RE_412 = 1.0076905146E-03 -+ progress = 0.001725 -RE_413 = 9.8913165133E-04 + progress = 0.018417 -RE_414 = 9.7856013190E-04 + progress = 0.010688 -RE_415 = 9.5018586605E-04 + progress = 0.028996 -RE_416 = 9.3425269311E-04 + progress = 0.016768 -RE_417 = 9.3061688978E-04 + progress = 0.003892 -RE_418 = 9.2809708770E-04 + progress = 0.002708 -RE_419 = 9.2351581285E-04 + progress = 0.004936 -RE_420 = 9.2081140830E-04 + progress = 0.002928 -RE_421 = 9.2160058563E-04 - progress =-0.000857 -RE_422 = 9.1914055143E-04 + progress = 0.002669 -RE_423 = 9.1189958186E-04 + progress = 0.007878 -RE_424 = 9.1006414789E-04 + progress = 0.002013 -RE_425 = 9.0572199430E-04 + progress = 0.004771 -RE_426 = 8.9146691731E-04 + progress = 0.015739 -RE_427 = 8.8066491728E-04 + progress = 0.012117 -RE_428 = 8.7613179021E-04 + progress = 0.005147 -RE_429 = 8.7153932228E-04 + progress = 0.005242 -RE_430 = 8.5871921530E-04 + progress = 0.014710 -RE_431 = 8.5498113323E-04 + progress = 0.004353 -RE_432 = 8.5542608527E-04 - progress =-0.000520 -RE_433 = 8.5082523039E-04 + progress = 0.005378 -RE_434 = 8.5111854260E-04 - progress =-0.000345 -RE_435 = 8.3133758363E-04 + progress = 0.023241 -RE_436 = 8.1657295657E-04 + progress = 0.017760 -RE_437 = 8.0895654644E-04 + progress = 0.009327 -RE_438 = 7.9977879591E-04 + progress = 0.011345 -RE_439 = 7.9917280729E-04 + progress = 0.000758 -RE_440 = 7.9771198309E-04 + progress = 0.001828 -RE_441 = 7.9827897186E-04 - progress =-0.000711 -RE_442 = 7.9958990450E-04 - progress =-0.001642 -RE_443 = 8.0128726698E-04 - progress =-0.002123 -RE_444 = 8.0486142426E-04 - progress =-0.004461 -RE_445 = 8.0959723018E-04 - progress =-0.005884 -RE_446 = 8.1583517153E-04 - progress =-0.007705 -RE_447 = 8.2053854586E-04 - progress =-0.005765 -RE_448 = 8.2111162200E-04 - progress =-0.000698 -RE_449 = 8.2355983529E-04 - progress =-0.002982 -RE_450 = 8.2087753990E-04 -+ progress = 0.003257 -RE_451 = 8.2054084183E-04 -+ progress = 0.000410 -RE_452 = 8.0919930255E-04 -+ progress = 0.013822 -RE_453 = 7.6860810154E-04 + progress = 0.050162 -RE_454 = 7.4703227533E-04 + progress = 0.028071 -RE_455 = 6.9364907305E-04 + progress = 0.071460 -RE_456 = 6.5350422868E-04 + progress = 0.057875 -RE_457 = 6.3992353012E-04 + progress = 0.020781 -RE_458 = 6.3354680098E-04 + progress = 0.009965 -RE_459 = 5.4414142505E-04 + progress = 0.141119 -RE_460 = 4.9439146350E-04 + progress = 0.091428 -RE_461 = 4.0411595624E-04 + progress = 0.182599 -RE_462 = 3.7667159757E-04 + progress = 0.067912 -RE_463 = 3.6463842782E-04 + progress = 0.031946 -RE_464 = 3.6411221863E-04 + progress = 0.001443 -RE_465 = 3.6357964447E-04 + progress = 0.001463 -RE_466 = 3.6203617331E-04 + progress = 0.004245 -RE_467 = 3.6755696763E-04 - progress =-0.015249 -RE_468 = 3.6692749679E-04 -+ progress = 0.001713 -RE_469 = 3.5579836704E-04 + progress = 0.030331 -RE_470 = 3.5674438971E-04 - progress =-0.002659 -RE_471 = 3.5607581286E-04 -+ progress = 0.001874 -RE_472 = 3.5826142857E-04 - progress =-0.006138 -RE_473 = 3.5986471311E-04 - progress =-0.004475 -RE_474 = 3.6143482269E-04 - progress =-0.004363 -RE_475 = 3.6386744426E-04 - progress =-0.006730 -RE_476 = 3.6697020497E-04 - progress =-0.008527 -RE_477 = 3.6954521014E-04 - progress =-0.007017 -RE_478 = 3.7319450380E-04 - progress =-0.009875 -RE_479 = 3.7301190885E-04 -+ progress = 0.000489 -RE_480 = 3.6576039938E-04 -+ progress = 0.019440 -RE_481 = 3.6102255934E-04 -+ progress = 0.012953 -RE_482 = 3.5249430060E-04 + progress = 0.023623 -RE_483 = 3.3936952199E-04 + progress = 0.037234 -RE_484 = 3.2238547518E-04 + progress = 0.050046 -RE_485 = 3.1283292772E-04 + progress = 0.029631 -RE_486 = 2.7588784961E-04 + progress = 0.118098 -RE_487 = 2.1495893360E-04 + progress = 0.220847 -RE_488 = 1.9721772945E-04 + progress = 0.082533 -RE_489 = 1.9119755236E-04 + progress = 0.030526 -RE_490 = 1.8841754427E-04 + progress = 0.014540 -RE_491 = 1.8802075941E-04 + progress = 0.002106 -RE_492 = 1.8618772927E-04 + progress = 0.009749 -RE_493 = 1.8671967933E-04 - progress =-0.002857 -RE_494 = 1.8787608683E-04 - progress =-0.006193 -RE_495 = 1.7429845877E-04 + progress = 0.072269 -RE_496 = 1.6079773226E-04 + progress = 0.077458 -RE_497 = 1.5163582595E-04 + progress = 0.056978 -RE_498 = 1.4456966053E-04 + progress = 0.046600 -RE_499 = 1.2698477668E-04 + progress = 0.121636 -RE_500 = 1.1666522258E-04 + progress = 0.081266 -RE_501 = 1.1128594331E-04 + progress = 0.046109 -RE_502 = 1.0653764337E-04 + progress = 0.042668 -RE_503 = 1.0462708819E-04 + progress = 0.017933 -RE_504 = 1.0269099226E-04 + progress = 0.018505 -RE_505 = 1.0197453667E-04 + progress = 0.006977 -RE_506 = 1.0123817342E-04 + progress = 0.007221 -RE_507 = 9.9255530914E-05 + progress = 0.019584 -RE_508 = 9.8343695263E-05 + progress = 0.009187 -RE_509 = 9.3708091497E-05 + progress = 0.047137 -RE_510 = 9.1960791315E-05 + progress = 0.018646 -RE_511 = 8.9415255144E-05 + progress = 0.027681 -RE_512 = 8.8846157498E-05 + progress = 0.006365 -RE_513 = 8.9208608174E-05 - progress =-0.004080 -RE_514 = 8.8838924176E-05 + progress = 0.004144 -RE_515 = 8.9036291645E-05 - progress =-0.002222 -RE_516 = 8.4867597658E-05 + progress = 0.046820 -RE_517 = 8.0723529139E-05 + progress = 0.048830 -RE_518 = 7.8605470880E-05 + progress = 0.026238 -RE_519 = 7.3394445286E-05 + progress = 0.066293 -RE_520 = 7.0255699883E-05 + progress = 0.042765 -RE_521 = 6.6931374893E-05 + progress = 0.047318 -RE_522 = 6.5203561704E-05 + progress = 0.025815 -RE_523 = 6.4895319807E-05 + progress = 0.004727 -RE_524 = 6.4361698996E-05 + progress = 0.008223 -RE_525 = 6.4358939581E-05 + progress = 0.000043 -RE_526 = 6.2525548549E-05 + progress = 0.028487 -RE_527 = 6.1522334047E-05 + progress = 0.016045 -RE_528 = 5.9797829257E-05 + progress = 0.028031 -RE_529 = 5.9260790133E-05 + progress = 0.008981 -RE_530 = 5.6074650540E-05 + progress = 0.053765 -RE_531 = 5.4527920569E-05 + progress = 0.027583 -RE_532 = 5.4432219454E-05 + progress = 0.001755 -RE_533 = 5.4009886919E-05 + progress = 0.007759 -RE_534 = 5.4156724969E-05 - progress =-0.002719 -RE_535 = 5.4498042101E-05 - progress =-0.006302 -RE_536 = 5.4813108386E-05 - progress =-0.005781 -RE_537 = 5.5145669439E-05 - progress =-0.006067 -RE_538 = 5.5216690393E-05 - progress =-0.001288 -RE_539 = 5.5209507567E-05 -+ progress = 0.000130 -RE_540 = 5.5265710565E-05 - progress =-0.001018 -RE_541 = 5.4674260513E-05 -+ progress = 0.010702 -RE_542 = 5.1726251954E-05 + progress = 0.053919 -RE_543 = 5.1006532550E-05 + progress = 0.013914 -RE_544 = 5.0799752903E-05 + progress = 0.004054 -RE_545 = 4.9186748045E-05 + progress = 0.031752 -RE_546 = 4.8431060036E-05 + progress = 0.015364 -RE_547 = 4.2613723072E-05 + progress = 0.120116 -RE_548 = 2.6882947375E-05 + progress = 0.369148 -RE_549 = 2.2320945756E-05 + progress = 0.169699 -RE_550 = 2.0136845808E-05 + progress = 0.097850 -RE_551 = 1.8940554047E-05 + progress = 0.059408 -RE_552 = 1.8374088211E-05 + progress = 0.029908 -RE_553 = 1.7558952314E-05 + progress = 0.044363 -RE_554 = 1.6040795588E-05 + progress = 0.086461 -RE_555 = 1.5427774803E-05 + progress = 0.038216 -RE_556 = 1.5198264699E-05 + progress = 0.014876 -RE_557 = 1.4454368022E-05 + progress = 0.048946 -RE_558 = 1.3466415836E-05 + progress = 0.068350 -RE_559 = 1.3103262221E-05 + progress = 0.026967 -RE_560 = 1.3139564080E-05 - progress =-0.002770 -RE_561 = 1.2798681033E-05 + progress = 0.025943 -RE_562 = 1.2426251636E-05 + progress = 0.029099 -RE_563 = 1.2394029385E-05 + progress = 0.002593 -RE_564 = 1.2193913659E-05 + progress = 0.016146 -RE_565 = 1.2100336932E-05 + progress = 0.007674 -RE_566 = 1.2164652222E-05 - progress =-0.005315 -RE_567 = 1.2271383025E-05 - progress =-0.008774 -RE_568 = 1.2187806216E-05 -+ progress = 0.006811 -RE_569 = 1.2063271828E-05 + progress = 0.010218 -RE_570 = 1.2079708439E-05 - progress =-0.001363 -RE_571 = 1.2160754619E-05 - progress =-0.006709 -RE_572 = 1.2218645198E-05 - progress =-0.004760 -RE_573 = 1.2280354614E-05 - progress =-0.005050 -RE_574 = 1.2245317686E-05 -+ progress = 0.002853 -RE_575 = 1.2194448345E-05 -+ progress = 0.004154 -RE_576 = 1.2307653936E-05 - progress =-0.009283 -RE_577 = 1.2446088773E-05 - progress =-0.011248 -RE_578 = 1.2579812648E-05 - progress =-0.010744 -RE_579 = 1.2609339303E-05 - progress =-0.002347 -RE_580 = 1.2646631794E-05 - progress =-0.002958 -RE_581 = 1.2589230526E-05 -+ progress = 0.004539 -RE_582 = 1.2569353244E-05 -+ progress = 0.001579 -RE_583 = 1.2550649407E-05 -+ progress = 0.001488 -RE_584 = 1.2533711983E-05 -+ progress = 0.001350 -RE_585 = 1.2559973870E-05 - progress =-0.002095 -RE_586 = 1.2552421599E-05 -+ progress = 0.000601 -RE_587 = 1.2554399285E-05 - progress =-0.000158 -RE_588 = 1.2547838917E-05 -+ progress = 0.000523 -RE_589 = 1.2557444825E-05 - progress =-0.000766 -RE_590 = 1.2533663514E-05 -+ progress = 0.001894 -RE_591 = 1.2517933694E-05 -+ progress = 0.001255 -RE_592 = 1.2535699703E-05 - progress =-0.001419 -RE_593 = 1.2510623018E-05 -+ progress = 0.002000 -RE_594 = 1.2507033419E-05 -+ progress = 0.000287 -RE_595 = 1.2302546777E-05 -+ progress = 0.016350 -RE_596 = 1.1996871304E-05 + progress = 0.024847 -RE_597 = 1.1745822653E-05 + progress = 0.020926 -RE_598 = 1.1233411762E-05 + progress = 0.043625 -RE_599 = 1.0915062868E-05 + progress = 0.028339 -RE_600 = 1.0725109321E-05 + progress = 0.017403 -RE_601 = 1.0475203367E-05 + progress = 0.023301 -RE_602 = 1.0255676508E-05 + progress = 0.020957 -RE_603 = 1.0035616366E-05 + progress = 0.021457 -RE_604 = 9.7198697213E-06 + progress = 0.031463 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 604 -Total number of matrix-vector products: 604 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.5427 ---Everything below is processor times-- -Total time: 0.5337 - Initialization time: 0.1298 - init interaction: 0.0000 - init Dmatrix: 0.0027 - FFT setup: 0.1264 - make particle: 0.0001 - Internal fields: 0.4031 - one solution: 0.4031 - matvec products: 0.3819 - incident beam: 0.0005 - init solver: 0.0008 - one iteration: 0.0008 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.25/CrossSec-Y deleted file mode 100644 index 22aa2bed..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.25/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.356723502e-24 -Qext = 7.411827648e-29 -Cabs = 8.682430836e-25 -Qabs = 4.743242143e-29 -Cenh = 1.3567235023E-24 -Crad = 4.8848041872E-25 - -EELS and Cathodoluminescence - -Peels = 3.0060264159E-03 -Pcl = 1.0823023555E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.25/log deleted file mode 100644 index 47142261..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.25/log +++ /dev/null @@ -1,624 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.25 -grid 10 -lambda 381.4898413034192 -m 0.05 1.86 ' -lambda: 381.4898413 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 0.05+1.86i -Dipoles/lambda: 25.4327 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.257201738 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:2438.012166+208.3631799i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 8.4456892508E-01 + progress = 0.155431 -RE_002 = 7.5731702191E-01 + progress = 0.103309 -RE_003 = 7.4747486148E-01 + progress = 0.012996 -RE_004 = 7.5236175467E-01 - progress =-0.006538 -RE_005 = 7.6946085445E-01 - progress =-0.022727 -RE_006 = 7.4923610228E-01 -+ progress = 0.026284 -RE_007 = 7.4453768838E-01 + progress = 0.006271 -RE_008 = 7.1656915014E-01 + progress = 0.037565 -RE_009 = 6.8024295338E-01 + progress = 0.050695 -RE_010 = 5.9619082714E-01 + progress = 0.123562 -RE_011 = 5.8532866332E-01 + progress = 0.018219 -RE_012 = 5.7764433162E-01 + progress = 0.013128 -RE_013 = 5.7666899893E-01 + progress = 0.001688 -RE_014 = 5.7247210228E-01 + progress = 0.007278 -RE_015 = 5.7373263248E-01 - progress =-0.002202 -RE_016 = 5.6579621498E-01 + progress = 0.013833 -RE_017 = 5.6060506057E-01 + progress = 0.009175 -RE_018 = 5.5797243389E-01 + progress = 0.004696 -RE_019 = 5.6136546030E-01 - progress =-0.006081 -RE_020 = 5.2939843042E-01 + progress = 0.056945 -RE_021 = 4.9873482996E-01 + progress = 0.057922 -RE_022 = 4.8278953895E-01 + progress = 0.031971 -RE_023 = 4.7716056381E-01 + progress = 0.011659 -RE_024 = 4.6300174568E-01 + progress = 0.029673 -RE_025 = 4.5806352200E-01 + progress = 0.010666 -RE_026 = 4.5246142269E-01 + progress = 0.012230 -RE_027 = 4.4724821146E-01 + progress = 0.011522 -RE_028 = 4.4775613505E-01 - progress =-0.001136 -RE_029 = 4.4828749478E-01 - progress =-0.001187 -RE_030 = 4.4113440746E-01 + progress = 0.015956 -RE_031 = 4.3464171120E-01 + progress = 0.014718 -RE_032 = 4.3114425354E-01 + progress = 0.008047 -RE_033 = 4.2943229409E-01 + progress = 0.003971 -RE_034 = 4.2789057461E-01 + progress = 0.003590 -RE_035 = 4.2754887552E-01 + progress = 0.000799 -RE_036 = 4.2405408425E-01 + progress = 0.008174 -RE_037 = 3.9105459691E-01 + progress = 0.077819 -RE_038 = 3.8793342169E-01 + progress = 0.007981 -RE_039 = 3.8585400702E-01 + progress = 0.005360 -RE_040 = 3.7081754162E-01 + progress = 0.038969 -RE_041 = 3.6774941668E-01 + progress = 0.008274 -RE_042 = 3.6204588255E-01 + progress = 0.015509 -RE_043 = 3.5795724680E-01 + progress = 0.011293 -RE_044 = 3.4034228794E-01 + progress = 0.049210 -RE_045 = 3.3426364075E-01 + progress = 0.017860 -RE_046 = 3.2851445526E-01 + progress = 0.017200 -RE_047 = 3.2242712838E-01 + progress = 0.018530 -RE_048 = 3.2159085143E-01 + progress = 0.002594 -RE_049 = 3.0204302570E-01 + progress = 0.060785 -RE_050 = 2.9284011514E-01 + progress = 0.030469 -RE_051 = 2.7637845764E-01 + progress = 0.056214 -RE_052 = 2.7515189972E-01 + progress = 0.004438 -RE_053 = 2.7712667195E-01 - progress =-0.007177 -RE_054 = 2.7336260251E-01 + progress = 0.013582 -RE_055 = 2.7332211590E-01 + progress = 0.000148 -RE_056 = 2.7023314637E-01 + progress = 0.011302 -RE_057 = 2.7054858619E-01 - progress =-0.001167 -RE_058 = 2.7009749540E-01 + progress = 0.001667 -RE_059 = 2.5589306077E-01 + progress = 0.052590 -RE_060 = 2.5335956241E-01 + progress = 0.009901 -RE_061 = 2.4068255027E-01 + progress = 0.050036 -RE_062 = 2.2985381502E-01 + progress = 0.044992 -RE_063 = 2.0858769597E-01 + progress = 0.092520 -RE_064 = 2.0121848370E-01 + progress = 0.035329 -RE_065 = 1.9378922593E-01 + progress = 0.036921 -RE_066 = 1.8940407647E-01 + progress = 0.022628 -RE_067 = 1.8055056816E-01 + progress = 0.046744 -RE_068 = 1.7978483355E-01 + progress = 0.004241 -RE_069 = 1.7329138843E-01 + progress = 0.036118 -RE_070 = 1.6800721516E-01 + progress = 0.030493 -RE_071 = 1.6751992333E-01 + progress = 0.002900 -RE_072 = 1.6795693104E-01 - progress =-0.002609 -RE_073 = 1.6564314818E-01 + progress = 0.013776 -RE_074 = 1.6428545888E-01 + progress = 0.008196 -RE_075 = 1.6286924981E-01 + progress = 0.008620 -RE_076 = 1.6276591670E-01 + progress = 0.000634 -RE_077 = 1.6361752976E-01 - progress =-0.005232 -RE_078 = 1.6418216115E-01 - progress =-0.003451 -RE_079 = 1.6106725726E-01 + progress = 0.018972 -RE_080 = 1.5943051358E-01 + progress = 0.010162 -RE_081 = 1.5919133237E-01 + progress = 0.001500 -RE_082 = 1.5317304448E-01 + progress = 0.037805 -RE_083 = 1.4173468318E-01 + progress = 0.074676 -RE_084 = 1.3810068704E-01 + progress = 0.025639 -RE_085 = 1.3315236790E-01 + progress = 0.035831 -RE_086 = 1.3130282383E-01 + progress = 0.013890 -RE_087 = 1.3104612477E-01 + progress = 0.001955 -RE_088 = 1.3183193999E-01 - progress =-0.005996 -RE_089 = 1.3239285186E-01 - progress =-0.004255 -RE_090 = 1.2915003378E-01 + progress = 0.024494 -RE_091 = 1.2764651036E-01 + progress = 0.011642 -RE_092 = 1.2490006835E-01 + progress = 0.021516 -RE_093 = 1.1400490410E-01 + progress = 0.087231 -RE_094 = 1.1231208966E-01 + progress = 0.014849 -RE_095 = 1.1055878099E-01 + progress = 0.015611 -RE_096 = 1.1084688707E-01 - progress =-0.002606 -RE_097 = 1.0904808327E-01 + progress = 0.016228 -RE_098 = 1.0805800336E-01 + progress = 0.009079 -RE_099 = 1.0577821701E-01 + progress = 0.021098 -RE_100 = 1.0353261098E-01 + progress = 0.021229 -RE_101 = 1.0419828110E-01 - progress =-0.006430 -RE_102 = 1.0401397713E-01 -+ progress = 0.001769 -RE_103 = 1.0285732331E-01 + progress = 0.011120 -RE_104 = 1.0076260658E-01 + progress = 0.020365 -RE_105 = 9.9857705459E-02 + progress = 0.008981 -RE_106 = 9.8899508981E-02 + progress = 0.009596 -RE_107 = 9.7942565359E-02 + progress = 0.009676 -RE_108 = 9.5739270325E-02 + progress = 0.022496 -RE_109 = 9.4989186010E-02 + progress = 0.007835 -RE_110 = 9.4627197493E-02 + progress = 0.003811 -RE_111 = 9.3570462910E-02 + progress = 0.011167 -RE_112 = 9.3170378529E-02 + progress = 0.004276 -RE_113 = 9.3267182620E-02 - progress =-0.001039 -RE_114 = 9.2696790242E-02 + progress = 0.006116 -RE_115 = 8.8504345605E-02 + progress = 0.045228 -RE_116 = 8.5464981372E-02 + progress = 0.034341 -RE_117 = 8.3447546009E-02 + progress = 0.023605 -RE_118 = 8.2566528678E-02 + progress = 0.010558 -RE_119 = 7.9196620601E-02 + progress = 0.040814 -RE_120 = 7.8043037309E-02 + progress = 0.014566 -RE_121 = 7.4612191119E-02 + progress = 0.043961 -RE_122 = 7.1429451107E-02 + progress = 0.042657 -RE_123 = 6.9086515127E-02 + progress = 0.032801 -RE_124 = 6.4531349933E-02 + progress = 0.065934 -RE_125 = 6.2956523765E-02 + progress = 0.024404 -RE_126 = 6.0635500667E-02 + progress = 0.036867 -RE_127 = 5.9650971679E-02 + progress = 0.016237 -RE_128 = 5.9114891208E-02 + progress = 0.008987 -RE_129 = 5.8623174674E-02 + progress = 0.008318 -RE_130 = 5.7353793268E-02 + progress = 0.021653 -RE_131 = 5.7382539908E-02 - progress =-0.000501 -RE_132 = 5.6365202246E-02 + progress = 0.017729 -RE_133 = 5.5983842755E-02 + progress = 0.006766 -RE_134 = 5.5835554508E-02 + progress = 0.002649 -RE_135 = 5.5954121964E-02 - progress =-0.002124 -RE_136 = 5.6449204207E-02 - progress =-0.008848 -RE_137 = 5.4810114832E-02 + progress = 0.029037 -RE_138 = 5.3874535806E-02 + progress = 0.017069 -RE_139 = 5.3423408178E-02 + progress = 0.008374 -RE_140 = 5.1468478199E-02 + progress = 0.036593 -RE_141 = 5.0867900158E-02 + progress = 0.011669 -RE_142 = 4.8453624583E-02 + progress = 0.047462 -RE_143 = 4.6783785452E-02 + progress = 0.034463 -RE_144 = 4.6102895207E-02 + progress = 0.014554 -RE_145 = 4.4978497629E-02 + progress = 0.024389 -RE_146 = 4.3337583031E-02 + progress = 0.036482 -RE_147 = 4.1811113338E-02 + progress = 0.035223 -RE_148 = 4.0657961854E-02 + progress = 0.027580 -RE_149 = 4.0238508029E-02 + progress = 0.010317 -RE_150 = 4.0273564982E-02 - progress =-0.000871 -RE_151 = 3.8883093361E-02 + progress = 0.034526 -RE_152 = 3.8658778599E-02 + progress = 0.005769 -RE_153 = 3.8605706717E-02 + progress = 0.001373 -RE_154 = 3.7846811202E-02 + progress = 0.019658 -RE_155 = 3.7352933978E-02 + progress = 0.013049 -RE_156 = 3.7235416820E-02 + progress = 0.003146 -RE_157 = 3.5691170729E-02 + progress = 0.041473 -RE_158 = 3.5713299218E-02 - progress =-0.000620 -RE_159 = 3.3275509448E-02 + progress = 0.068260 -RE_160 = 3.2964824667E-02 + progress = 0.009337 -RE_161 = 3.1192791119E-02 + progress = 0.053755 -RE_162 = 3.0175668772E-02 + progress = 0.032608 -RE_163 = 2.9569266280E-02 + progress = 0.020096 -RE_164 = 2.9180386056E-02 + progress = 0.013152 -RE_165 = 2.8811013548E-02 + progress = 0.012658 -RE_166 = 2.8510534838E-02 + progress = 0.010429 -RE_167 = 2.6711431041E-02 + progress = 0.063103 -RE_168 = 2.5271501931E-02 + progress = 0.053907 -RE_169 = 2.4646861059E-02 + progress = 0.024717 -RE_170 = 2.4421319678E-02 + progress = 0.009151 -RE_171 = 2.4039152919E-02 + progress = 0.015649 -RE_172 = 2.3616241932E-02 + progress = 0.017593 -RE_173 = 2.3951248451E-02 - progress =-0.014185 -RE_174 = 2.2556720237E-02 + progress = 0.058224 -RE_175 = 2.1684250234E-02 + progress = 0.038679 -RE_176 = 2.1699057964E-02 - progress =-0.000683 -RE_177 = 2.1407490979E-02 + progress = 0.013437 -RE_178 = 2.1157223238E-02 + progress = 0.011691 -RE_179 = 2.1135238865E-02 + progress = 0.001039 -RE_180 = 2.1303964157E-02 - progress =-0.007983 -RE_181 = 2.1493097631E-02 - progress =-0.008878 -RE_182 = 2.1620719446E-02 - progress =-0.005938 -RE_183 = 2.1749406169E-02 - progress =-0.005952 -RE_184 = 2.1798535582E-02 - progress =-0.002259 -RE_185 = 2.1556956140E-02 -+ progress = 0.011082 -RE_186 = 2.1377435083E-02 -+ progress = 0.008328 -RE_187 = 2.1354886402E-02 -+ progress = 0.001055 -RE_188 = 2.1344925434E-02 -+ progress = 0.000466 -RE_189 = 2.1250546350E-02 -+ progress = 0.004422 -RE_190 = 2.0919781375E-02 + progress = 0.015565 -RE_191 = 2.0513883314E-02 + progress = 0.019403 -RE_192 = 1.9689839279E-02 + progress = 0.040170 -RE_193 = 1.8535968124E-02 + progress = 0.058602 -RE_194 = 1.8031211875E-02 + progress = 0.027231 -RE_195 = 1.7103326866E-02 + progress = 0.051460 -RE_196 = 1.6266892288E-02 + progress = 0.048905 -RE_197 = 1.5732479196E-02 + progress = 0.032853 -RE_198 = 1.5718655576E-02 + progress = 0.000879 -RE_199 = 1.5370853032E-02 + progress = 0.022127 -RE_200 = 1.5144593449E-02 + progress = 0.014720 -RE_201 = 1.4993348901E-02 + progress = 0.009987 -RE_202 = 1.4886213293E-02 + progress = 0.007146 -RE_203 = 1.4873370841E-02 + progress = 0.000863 -RE_204 = 1.4768136196E-02 + progress = 0.007075 -RE_205 = 1.4753467120E-02 + progress = 0.000993 -RE_206 = 1.4718762493E-02 + progress = 0.002352 -RE_207 = 1.4637447273E-02 + progress = 0.005525 -RE_208 = 1.4640088958E-02 - progress =-0.000180 -RE_209 = 1.4621642079E-02 + progress = 0.001260 -RE_210 = 1.4528828589E-02 + progress = 0.006348 -RE_211 = 1.4517691874E-02 + progress = 0.000767 -RE_212 = 1.4483779054E-02 + progress = 0.002336 -RE_213 = 1.4435012579E-02 + progress = 0.003367 -RE_214 = 1.4237502694E-02 + progress = 0.013683 -RE_215 = 1.4080101273E-02 + progress = 0.011055 -RE_216 = 1.3454614000E-02 + progress = 0.044423 -RE_217 = 1.1822772487E-02 + progress = 0.121285 -RE_218 = 1.1132571604E-02 + progress = 0.058379 -RE_219 = 1.0942843194E-02 + progress = 0.017043 -RE_220 = 1.0662503586E-02 + progress = 0.025619 -RE_221 = 1.0654707883E-02 + progress = 0.000731 -RE_222 = 1.0515915544E-02 + progress = 0.013026 -RE_223 = 9.5582382251E-03 + progress = 0.091069 -RE_224 = 9.0530325770E-03 + progress = 0.052856 -RE_225 = 8.9385568079E-03 + progress = 0.012645 -RE_226 = 8.8223538118E-03 + progress = 0.013000 -RE_227 = 8.5320458061E-03 + progress = 0.032906 -RE_228 = 8.2352122641E-03 + progress = 0.034790 -RE_229 = 7.9376442465E-03 + progress = 0.036134 -RE_230 = 7.7047330565E-03 + progress = 0.029343 -RE_231 = 7.4765163561E-03 + progress = 0.029620 -RE_232 = 7.4077714481E-03 + progress = 0.009195 -RE_233 = 7.2341921745E-03 + progress = 0.023432 -RE_234 = 7.2239852279E-03 + progress = 0.001411 -RE_235 = 7.1848080535E-03 + progress = 0.005423 -RE_236 = 7.1073967325E-03 + progress = 0.010774 -RE_237 = 7.0236776256E-03 + progress = 0.011779 -RE_238 = 6.8038396175E-03 + progress = 0.031300 -RE_239 = 6.6715462014E-03 + progress = 0.019444 -RE_240 = 6.7010393953E-03 - progress =-0.004421 -RE_241 = 6.6909348048E-03 -+ progress = 0.001508 -RE_242 = 6.6389305103E-03 + progress = 0.007772 -RE_243 = 6.6159630649E-03 + progress = 0.003460 -RE_244 = 6.5732016789E-03 + progress = 0.006463 -RE_245 = 6.5173163771E-03 + progress = 0.008502 -RE_246 = 6.3842123906E-03 + progress = 0.020423 -RE_247 = 6.3948837513E-03 - progress =-0.001672 -RE_248 = 6.4132945344E-03 - progress =-0.002879 -RE_249 = 6.3426505314E-03 + progress = 0.011015 -RE_250 = 6.2133306017E-03 + progress = 0.020389 -RE_251 = 6.0835341669E-03 + progress = 0.020890 -RE_252 = 5.9242140634E-03 + progress = 0.026189 -RE_253 = 5.7749800830E-03 + progress = 0.025191 -RE_254 = 5.7469915188E-03 + progress = 0.004847 -RE_255 = 5.7747205177E-03 - progress =-0.004825 -RE_256 = 5.6511101994E-03 + progress = 0.021405 -RE_257 = 5.5824467510E-03 + progress = 0.012150 -RE_258 = 5.5488056634E-03 + progress = 0.006026 -RE_259 = 5.5451336609E-03 + progress = 0.000662 -RE_260 = 5.5425064647E-03 + progress = 0.000474 -RE_261 = 5.5481946925E-03 - progress =-0.001026 -RE_262 = 5.5255792260E-03 + progress = 0.004076 -RE_263 = 5.5031243685E-03 + progress = 0.004064 -RE_264 = 5.4867018183E-03 + progress = 0.002984 -RE_265 = 5.4665648614E-03 + progress = 0.003670 -RE_266 = 5.3337527421E-03 + progress = 0.024295 -RE_267 = 5.2338805438E-03 + progress = 0.018725 -RE_268 = 5.1766076713E-03 + progress = 0.010943 -RE_269 = 5.0853652763E-03 + progress = 0.017626 -RE_270 = 5.0017467091E-03 + progress = 0.016443 -RE_271 = 4.9491962642E-03 + progress = 0.010506 -RE_272 = 4.8797669858E-03 + progress = 0.014028 -RE_273 = 4.8180461140E-03 + progress = 0.012648 -RE_274 = 4.7210765509E-03 + progress = 0.020126 -RE_275 = 4.6603623670E-03 + progress = 0.012860 -RE_276 = 4.6384510839E-03 + progress = 0.004702 -RE_277 = 4.6176444096E-03 + progress = 0.004486 -RE_278 = 4.6014880852E-03 + progress = 0.003499 -RE_279 = 4.4160554458E-03 + progress = 0.040298 -RE_280 = 4.2971979556E-03 + progress = 0.026915 -RE_281 = 4.2540152342E-03 + progress = 0.010049 -RE_282 = 4.1683430234E-03 + progress = 0.020139 -RE_283 = 4.1468871091E-03 + progress = 0.005147 -RE_284 = 4.1398817728E-03 + progress = 0.001689 -RE_285 = 4.1042569833E-03 + progress = 0.008605 -RE_286 = 4.0903167769E-03 + progress = 0.003397 -RE_287 = 4.0616870305E-03 + progress = 0.006999 -RE_288 = 4.0329965894E-03 + progress = 0.007064 -RE_289 = 3.9942118254E-03 + progress = 0.009617 -RE_290 = 3.9643910223E-03 + progress = 0.007466 -RE_291 = 3.9342154647E-03 + progress = 0.007612 -RE_292 = 3.9035561730E-03 + progress = 0.007793 -RE_293 = 3.8452380393E-03 + progress = 0.014940 -RE_294 = 3.8434054154E-03 + progress = 0.000477 -RE_295 = 3.8123011643E-03 + progress = 0.008093 -RE_296 = 3.7375266266E-03 + progress = 0.019614 -RE_297 = 3.6536416443E-03 + progress = 0.022444 -RE_298 = 3.6573857070E-03 - progress =-0.001025 -RE_299 = 3.6493280950E-03 + progress = 0.002203 -RE_300 = 3.6582972798E-03 - progress =-0.002458 -RE_301 = 3.6609957252E-03 - progress =-0.000738 -RE_302 = 3.6338192345E-03 + progress = 0.007423 -RE_303 = 3.6658016998E-03 - progress =-0.008801 -RE_304 = 3.6724602667E-03 - progress =-0.001816 -RE_305 = 3.6959064319E-03 - progress =-0.006384 -RE_306 = 3.7161642214E-03 - progress =-0.005481 -RE_307 = 3.7026466560E-03 -+ progress = 0.003638 -RE_308 = 3.4352765567E-03 + progress = 0.072211 -RE_309 = 3.2606952532E-03 + progress = 0.050820 -RE_310 = 3.1137103833E-03 + progress = 0.045078 -RE_311 = 2.9371005867E-03 + progress = 0.056720 -RE_312 = 2.8758018347E-03 + progress = 0.020870 -RE_313 = 2.7391762295E-03 + progress = 0.047509 -RE_314 = 2.6933340889E-03 + progress = 0.016736 -RE_315 = 2.6573864993E-03 + progress = 0.013347 -RE_316 = 2.5326307622E-03 + progress = 0.046947 -RE_317 = 2.5121731866E-03 + progress = 0.008078 -RE_318 = 2.5175903201E-03 - progress =-0.002156 -RE_319 = 2.5269891279E-03 - progress =-0.003733 -RE_320 = 2.5276514126E-03 - progress =-0.000262 -RE_321 = 2.4963466286E-03 + progress = 0.012385 -RE_322 = 2.4747864064E-03 + progress = 0.008637 -RE_323 = 2.4679107376E-03 + progress = 0.002778 -RE_324 = 2.4567488688E-03 + progress = 0.004523 -RE_325 = 2.4468646842E-03 + progress = 0.004023 -RE_326 = 2.4437072273E-03 + progress = 0.001290 -RE_327 = 2.4350919692E-03 + progress = 0.003525 -RE_328 = 2.4184179276E-03 + progress = 0.006847 -RE_329 = 2.3229693691E-03 + progress = 0.039467 -RE_330 = 2.2889016253E-03 + progress = 0.014666 -RE_331 = 2.2685490080E-03 + progress = 0.008892 -RE_332 = 2.2640607607E-03 + progress = 0.001978 -RE_333 = 2.2586486761E-03 + progress = 0.002390 -RE_334 = 2.2590546891E-03 - progress =-0.000180 -RE_335 = 2.2300948953E-03 + progress = 0.012819 -RE_336 = 2.1097982941E-03 + progress = 0.053942 -RE_337 = 2.0404334631E-03 + progress = 0.032877 -RE_338 = 1.9308712750E-03 + progress = 0.053696 -RE_339 = 1.8860178178E-03 + progress = 0.023230 -RE_340 = 1.8187839517E-03 + progress = 0.035649 -RE_341 = 1.7134460161E-03 + progress = 0.057917 -RE_342 = 1.6855126609E-03 + progress = 0.016302 -RE_343 = 1.6089652191E-03 + progress = 0.045415 -RE_344 = 1.5843823271E-03 + progress = 0.015279 -RE_345 = 1.5557662559E-03 + progress = 0.018061 -RE_346 = 1.5250875483E-03 + progress = 0.019719 -RE_347 = 1.5081627521E-03 + progress = 0.011098 -RE_348 = 1.5066357052E-03 + progress = 0.001013 -RE_349 = 1.4507307261E-03 + progress = 0.037106 -RE_350 = 1.4364335806E-03 + progress = 0.009855 -RE_351 = 1.4004978948E-03 + progress = 0.025017 -RE_352 = 1.3543219486E-03 + progress = 0.032971 -RE_353 = 1.3548172044E-03 - progress =-0.000366 -RE_354 = 1.3562037904E-03 - progress =-0.001023 -RE_355 = 1.3307989355E-03 + progress = 0.018732 -RE_356 = 1.2624934847E-03 + progress = 0.051327 -RE_357 = 1.2171311454E-03 + progress = 0.035931 -RE_358 = 1.1602423029E-03 + progress = 0.046740 -RE_359 = 1.1328822599E-03 + progress = 0.023581 -RE_360 = 1.1035138432E-03 + progress = 0.025924 -RE_361 = 1.0899847622E-03 + progress = 0.012260 -RE_362 = 1.0890697618E-03 + progress = 0.000839 -RE_363 = 9.9218836731E-04 + progress = 0.088958 -RE_364 = 9.2109937537E-04 + progress = 0.071649 -RE_365 = 8.9066862982E-04 + progress = 0.033037 -RE_366 = 8.6531951468E-04 + progress = 0.028461 -RE_367 = 8.5746463807E-04 + progress = 0.009077 -RE_368 = 8.6381462434E-04 - progress =-0.007406 -RE_369 = 8.7186768404E-04 - progress =-0.009323 -RE_370 = 8.3813615804E-04 + progress = 0.038689 -RE_371 = 7.9749292732E-04 + progress = 0.048492 -RE_372 = 7.7734683828E-04 + progress = 0.025262 -RE_373 = 7.6540725481E-04 + progress = 0.015359 -RE_374 = 7.5916909085E-04 + progress = 0.008150 -RE_375 = 7.5691142530E-04 + progress = 0.002974 -RE_376 = 7.5665961882E-04 + progress = 0.000333 -RE_377 = 7.5781862930E-04 - progress =-0.001532 -RE_378 = 7.6038145147E-04 - progress =-0.003382 -RE_379 = 7.6291743284E-04 - progress =-0.003335 -RE_380 = 7.6385298929E-04 - progress =-0.001226 -RE_381 = 7.6379504894E-04 -+ progress = 0.000076 -RE_382 = 7.5442914557E-04 + progress = 0.012262 -RE_383 = 7.4330983350E-04 + progress = 0.014739 -RE_384 = 7.1571577503E-04 + progress = 0.037123 -RE_385 = 7.0089604649E-04 + progress = 0.020706 -RE_386 = 6.7686350457E-04 + progress = 0.034288 -RE_387 = 6.7675199827E-04 + progress = 0.000165 -RE_388 = 6.5330559476E-04 + progress = 0.034645 -RE_389 = 6.4808608714E-04 + progress = 0.007989 -RE_390 = 6.1988969877E-04 + progress = 0.043507 -RE_391 = 6.0977585514E-04 + progress = 0.016316 -RE_392 = 6.0652332902E-04 + progress = 0.005334 -RE_393 = 5.8198495703E-04 + progress = 0.040457 -RE_394 = 5.4416432677E-04 + progress = 0.064986 -RE_395 = 5.4209481655E-04 + progress = 0.003803 -RE_396 = 5.3872541322E-04 + progress = 0.006216 -RE_397 = 5.2396314100E-04 + progress = 0.027402 -RE_398 = 5.0974971843E-04 + progress = 0.027127 -RE_399 = 4.8560882552E-04 + progress = 0.047358 -RE_400 = 4.6344968775E-04 + progress = 0.045632 -RE_401 = 4.3206192216E-04 + progress = 0.067726 -RE_402 = 4.2657213922E-04 + progress = 0.012706 -RE_403 = 4.1585190128E-04 + progress = 0.025131 -RE_404 = 4.0939925064E-04 + progress = 0.015517 -RE_405 = 3.9636888491E-04 + progress = 0.031828 -RE_406 = 3.9124800798E-04 + progress = 0.012919 -RE_407 = 3.7888198873E-04 + progress = 0.031607 -RE_408 = 3.7326427871E-04 + progress = 0.014827 -RE_409 = 3.6575911390E-04 + progress = 0.020107 -RE_410 = 3.5298590986E-04 + progress = 0.034922 -RE_411 = 3.4674477536E-04 + progress = 0.017681 -RE_412 = 3.4051458845E-04 + progress = 0.017968 -RE_413 = 3.2958820133E-04 + progress = 0.032088 -RE_414 = 3.2073455462E-04 + progress = 0.026863 -RE_415 = 3.0550440547E-04 + progress = 0.047485 -RE_416 = 2.9005181018E-04 + progress = 0.050581 -RE_417 = 2.7704404653E-04 + progress = 0.044846 -RE_418 = 2.7444731704E-04 + progress = 0.009373 -RE_419 = 2.6691774058E-04 + progress = 0.027435 -RE_420 = 2.5792338522E-04 + progress = 0.033697 -RE_421 = 2.5152154580E-04 + progress = 0.024821 -RE_422 = 2.4451922367E-04 + progress = 0.027840 -RE_423 = 2.3498490454E-04 + progress = 0.038992 -RE_424 = 2.2748340472E-04 + progress = 0.031923 -RE_425 = 2.2534741108E-04 + progress = 0.009390 -RE_426 = 2.2354477862E-04 + progress = 0.007999 -RE_427 = 2.1894039330E-04 + progress = 0.020597 -RE_428 = 2.0421520203E-04 + progress = 0.067257 -RE_429 = 1.9058142445E-04 + progress = 0.066762 -RE_430 = 1.8564021263E-04 + progress = 0.025927 -RE_431 = 1.8473543221E-04 + progress = 0.004874 -RE_432 = 1.8056372768E-04 + progress = 0.022582 -RE_433 = 1.8027660727E-04 + progress = 0.001590 -RE_434 = 1.7954226895E-04 + progress = 0.004073 -RE_435 = 1.7720319263E-04 + progress = 0.013028 -RE_436 = 1.7414817463E-04 + progress = 0.017240 -RE_437 = 1.7146031001E-04 + progress = 0.015434 -RE_438 = 1.6324183704E-04 + progress = 0.047932 -RE_439 = 1.4675052689E-04 + progress = 0.101024 -RE_440 = 1.4354175048E-04 + progress = 0.021866 -RE_441 = 1.4028213904E-04 + progress = 0.022708 -RE_442 = 1.3911871583E-04 + progress = 0.008293 -RE_443 = 1.3859462735E-04 + progress = 0.003767 -RE_444 = 1.3628371875E-04 + progress = 0.016674 -RE_445 = 1.3314126058E-04 + progress = 0.023058 -RE_446 = 1.3203667736E-04 + progress = 0.008296 -RE_447 = 1.3224820618E-04 - progress =-0.001602 -RE_448 = 1.3224606139E-04 -+ progress = 0.000016 -RE_449 = 1.3016487593E-04 + progress = 0.015737 -RE_450 = 1.2444894047E-04 + progress = 0.043913 -RE_451 = 1.2293660234E-04 + progress = 0.012152 -RE_452 = 1.2167194223E-04 + progress = 0.010287 -RE_453 = 1.1916903022E-04 + progress = 0.020571 -RE_454 = 1.1233294802E-04 + progress = 0.057365 -RE_455 = 1.1172784044E-04 + progress = 0.005387 -RE_456 = 1.1012327164E-04 + progress = 0.014361 -RE_457 = 1.1030094487E-04 - progress =-0.001613 -RE_458 = 1.0951883789E-04 + progress = 0.007091 -RE_459 = 1.0538914676E-04 + progress = 0.037708 -RE_460 = 1.0384883371E-04 + progress = 0.014615 -RE_461 = 1.0340146696E-04 + progress = 0.004308 -RE_462 = 9.6091746112E-05 + progress = 0.070693 -RE_463 = 9.2463625066E-05 + progress = 0.037757 -RE_464 = 8.9549826629E-05 + progress = 0.031513 -RE_465 = 8.8402415001E-05 + progress = 0.012813 -RE_466 = 8.6608515566E-05 + progress = 0.020292 -RE_467 = 8.5154180624E-05 + progress = 0.016792 -RE_468 = 8.2548916979E-05 + progress = 0.030595 -RE_469 = 8.0479628399E-05 + progress = 0.025067 -RE_470 = 7.9608994255E-05 + progress = 0.010818 -RE_471 = 7.8038737984E-05 + progress = 0.019725 -RE_472 = 7.7730490353E-05 + progress = 0.003950 -RE_473 = 7.7075743369E-05 + progress = 0.008423 -RE_474 = 7.7593284474E-05 - progress =-0.006715 -RE_475 = 7.8729542896E-05 - progress =-0.014644 -RE_476 = 7.7730104339E-05 -+ progress = 0.012695 -RE_477 = 7.3284915703E-05 + progress = 0.057187 -RE_478 = 7.3686912542E-05 - progress =-0.005485 -RE_479 = 7.0667062611E-05 + progress = 0.040982 -RE_480 = 6.7333997065E-05 + progress = 0.047166 -RE_481 = 6.5394821514E-05 + progress = 0.028799 -RE_482 = 4.8819214577E-05 + progress = 0.253470 -RE_483 = 4.0525615306E-05 + progress = 0.169884 -RE_484 = 3.9327044774E-05 + progress = 0.029576 -RE_485 = 3.9281488340E-05 + progress = 0.001158 -RE_486 = 3.9681888896E-05 - progress =-0.010193 -RE_487 = 3.9905490498E-05 - progress =-0.005635 -RE_488 = 3.9771448929E-05 -+ progress = 0.003359 -RE_489 = 4.0134956603E-05 - progress =-0.009140 -RE_490 = 4.0139173160E-05 - progress =-0.000105 -RE_491 = 3.7336360234E-05 + progress = 0.069827 -RE_492 = 3.6086996948E-05 + progress = 0.033462 -RE_493 = 3.6218751769E-05 - progress =-0.003651 -RE_494 = 3.5469069040E-05 + progress = 0.020699 -RE_495 = 3.5531157532E-05 - progress =-0.001750 -RE_496 = 3.5931313676E-05 - progress =-0.011262 -RE_497 = 3.5510058457E-05 -+ progress = 0.011724 -RE_498 = 3.5005387068E-05 + progress = 0.014212 -RE_499 = 3.4966074630E-05 + progress = 0.001123 -RE_500 = 3.5075383933E-05 - progress =-0.003126 -RE_501 = 3.4964885692E-05 + progress = 0.003150 -RE_502 = 3.5002133437E-05 - progress =-0.001065 -RE_503 = 3.4966866694E-05 -+ progress = 0.001008 -RE_504 = 3.4779858935E-05 + progress = 0.005348 -RE_505 = 3.4896099741E-05 - progress =-0.003342 -RE_506 = 3.4990805474E-05 - progress =-0.002714 -RE_507 = 3.4353347041E-05 + progress = 0.018218 -RE_508 = 3.3860101973E-05 + progress = 0.014358 -RE_509 = 3.3877179816E-05 - progress =-0.000504 -RE_510 = 3.2607997491E-05 + progress = 0.037464 -RE_511 = 3.2288100985E-05 + progress = 0.009810 -RE_512 = 3.1814600330E-05 + progress = 0.014665 -RE_513 = 3.1676500492E-05 + progress = 0.004341 -RE_514 = 3.1663961697E-05 + progress = 0.000396 -RE_515 = 3.1896851832E-05 - progress =-0.007355 -RE_516 = 3.1857507512E-05 -+ progress = 0.001233 -RE_517 = 3.1990532399E-05 - progress =-0.004176 -RE_518 = 3.2006719874E-05 - progress =-0.000506 -RE_519 = 3.1853966233E-05 -+ progress = 0.004773 -RE_520 = 3.1426399840E-05 + progress = 0.013423 -RE_521 = 3.1452272994E-05 - progress =-0.000823 -RE_522 = 3.1052558064E-05 + progress = 0.012709 -RE_523 = 3.0954237780E-05 + progress = 0.003166 -RE_524 = 3.0651301630E-05 + progress = 0.009787 -RE_525 = 3.0498858770E-05 + progress = 0.004973 -RE_526 = 3.0144694333E-05 + progress = 0.011612 -RE_527 = 2.8292711303E-05 + progress = 0.061436 -RE_528 = 2.8283544334E-05 + progress = 0.000324 -RE_529 = 2.3135358475E-05 + progress = 0.182021 -RE_530 = 2.2402884954E-05 + progress = 0.031660 -RE_531 = 2.1667479452E-05 + progress = 0.032826 -RE_532 = 2.0840577051E-05 + progress = 0.038163 -RE_533 = 2.0470825161E-05 + progress = 0.017742 -RE_534 = 2.0159251715E-05 + progress = 0.015220 -RE_535 = 2.0156109912E-05 + progress = 0.000156 -RE_536 = 2.0264175390E-05 - progress =-0.005361 -RE_537 = 2.0290629565E-05 - progress =-0.001305 -RE_538 = 2.0105068112E-05 + progress = 0.009145 -RE_539 = 2.0082979023E-05 + progress = 0.001099 -RE_540 = 1.9982391092E-05 + progress = 0.005009 -RE_541 = 1.9269980124E-05 + progress = 0.035652 -RE_542 = 1.7830462065E-05 + progress = 0.074703 -RE_543 = 1.7453031552E-05 + progress = 0.021168 -RE_544 = 1.7005945298E-05 + progress = 0.025617 -RE_545 = 1.6959960170E-05 + progress = 0.002704 -RE_546 = 1.7019810324E-05 - progress =-0.003529 -RE_547 = 1.6349208192E-05 + progress = 0.039401 -RE_548 = 1.4174145896E-05 + progress = 0.133038 -RE_549 = 1.3977289825E-05 + progress = 0.013888 -RE_550 = 1.3146208424E-05 + progress = 0.059459 -RE_551 = 1.3050998095E-05 + progress = 0.007242 -RE_552 = 1.1832488947E-05 + progress = 0.093365 -RE_553 = 1.1688663251E-05 + progress = 0.012155 -RE_554 = 1.1256285020E-05 + progress = 0.036991 -RE_555 = 1.0893117741E-05 + progress = 0.032264 -RE_556 = 1.0719911092E-05 + progress = 0.015901 -RE_557 = 1.0533764521E-05 + progress = 0.017365 -RE_558 = 1.0351407243E-05 + progress = 0.017312 -RE_559 = 1.0262087782E-05 + progress = 0.008629 -RE_560 = 1.0156336337E-05 + progress = 0.010305 -RE_561 = 9.8345356404E-06 + progress = 0.031685 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 561 -Total number of matrix-vector products: 561 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.4996 ---Everything below is processor times-- -Total time: 0.4953 - Initialization time: 0.1287 - init interaction: 0.0000 - init Dmatrix: 0.0027 - FFT setup: 0.1253 - make particle: 0.0001 - Internal fields: 0.3659 - one solution: 0.3659 - matvec products: 0.3463 - incident beam: 0.0004 - init solver: 0.0008 - one iteration: 0.0007 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.37/CrossSec-Y deleted file mode 100644 index f0d93a62..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.37/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.248090761e-24 -Qext = 6.818363207e-29 -Cabs = 1.077059032e-24 -Qabs = 5.884010926e-29 -Cenh = 1.2480907610E-24 -Crad = 1.7103172914E-25 - -EELS and Cathodoluminescence - -Peels = 2.6668652526E-03 -Pcl = 3.6545305020E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.37/log deleted file mode 100644 index 7beb72dd..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.37/log +++ /dev/null @@ -1,453 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.37 -grid 10 -lambda 367.9056333044844 -m 0.07 1.66 ' -lambda: 367.9056333 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 0.07+1.66i -Dipoles/lambda: 24.527 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.303621494 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:3744.004099+909.6267259i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 8.9970408760E-01 + progress = 0.100296 -RE_002 = 8.0190819110E-01 + progress = 0.108698 -RE_003 = 8.0306072954E-01 - progress =-0.001437 -RE_004 = 8.1111392702E-01 - progress =-0.010028 -RE_005 = 8.1264415167E-01 - progress =-0.001887 -RE_006 = 7.6531353639E-01 + progress = 0.058243 -RE_007 = 7.7049391720E-01 - progress =-0.006769 -RE_008 = 7.4049655209E-01 + progress = 0.038933 -RE_009 = 7.1349220010E-01 + progress = 0.036468 -RE_010 = 6.5793372967E-01 + progress = 0.077868 -RE_011 = 6.5315322787E-01 + progress = 0.007266 -RE_012 = 6.5410188527E-01 - progress =-0.001452 -RE_013 = 6.4949353505E-01 + progress = 0.007045 -RE_014 = 6.4122626036E-01 + progress = 0.012729 -RE_015 = 6.4210313696E-01 - progress =-0.001367 -RE_016 = 5.8511927793E-01 + progress = 0.088746 -RE_017 = 5.7356315713E-01 + progress = 0.019750 -RE_018 = 5.4632283605E-01 + progress = 0.047493 -RE_019 = 5.2668150470E-01 + progress = 0.035952 -RE_020 = 4.7828159378E-01 + progress = 0.091896 -RE_021 = 4.6223950071E-01 + progress = 0.033541 -RE_022 = 4.2927093442E-01 + progress = 0.071324 -RE_023 = 4.2028585961E-01 + progress = 0.020931 -RE_024 = 4.1897072241E-01 + progress = 0.003129 -RE_025 = 4.2040861653E-01 - progress =-0.003432 -RE_026 = 4.1546339394E-01 + progress = 0.011763 -RE_027 = 4.1258455101E-01 + progress = 0.006929 -RE_028 = 3.7246433797E-01 + progress = 0.097241 -RE_029 = 3.5805322038E-01 + progress = 0.038691 -RE_030 = 3.5372500466E-01 + progress = 0.012088 -RE_031 = 3.5100315822E-01 + progress = 0.007695 -RE_032 = 3.4967039929E-01 + progress = 0.003797 -RE_033 = 3.4773155087E-01 + progress = 0.005545 -RE_034 = 3.4670931804E-01 + progress = 0.002940 -RE_035 = 3.4707098692E-01 - progress =-0.001043 -RE_036 = 3.4668083219E-01 + progress = 0.001124 -RE_037 = 3.3101206661E-01 + progress = 0.045197 -RE_038 = 3.2986932883E-01 + progress = 0.003452 -RE_039 = 3.2923353012E-01 + progress = 0.001927 -RE_040 = 3.1993658325E-01 + progress = 0.028238 -RE_041 = 3.1655586644E-01 + progress = 0.010567 -RE_042 = 3.0013676992E-01 + progress = 0.051868 -RE_043 = 2.9565463330E-01 + progress = 0.014934 -RE_044 = 2.6107542308E-01 + progress = 0.116958 -RE_045 = 2.3516901298E-01 + progress = 0.099230 -RE_046 = 2.2298963438E-01 + progress = 0.051790 -RE_047 = 2.1144638482E-01 + progress = 0.051766 -RE_048 = 2.0848281700E-01 + progress = 0.014016 -RE_049 = 1.7526637202E-01 + progress = 0.159325 -RE_050 = 1.6583157959E-01 + progress = 0.053831 -RE_051 = 1.4961328325E-01 + progress = 0.097800 -RE_052 = 1.4399044000E-01 + progress = 0.037583 -RE_053 = 1.4215578799E-01 + progress = 0.012741 -RE_054 = 1.4102567693E-01 + progress = 0.007950 -RE_055 = 1.4104722836E-01 - progress =-0.000153 -RE_056 = 1.3992965415E-01 + progress = 0.007923 -RE_057 = 1.4048104083E-01 - progress =-0.003940 -RE_058 = 1.4117600809E-01 - progress =-0.004947 -RE_059 = 1.4049741849E-01 -+ progress = 0.004807 -RE_060 = 1.4037706254E-01 -+ progress = 0.000857 -RE_061 = 1.3923618341E-01 + progress = 0.008127 -RE_062 = 1.3812142536E-01 + progress = 0.008006 -RE_063 = 1.3548933636E-01 + progress = 0.019056 -RE_064 = 1.3566397954E-01 - progress =-0.001289 -RE_065 = 1.3583753686E-01 - progress =-0.001279 -RE_066 = 1.3600023643E-01 - progress =-0.001198 -RE_067 = 1.3505725532E-01 + progress = 0.006934 -RE_068 = 1.3333486826E-01 + progress = 0.012753 -RE_069 = 1.2417086062E-01 + progress = 0.068729 -RE_070 = 1.1392351684E-01 + progress = 0.082526 -RE_071 = 1.1110444182E-01 + progress = 0.024745 -RE_072 = 1.0959069049E-01 + progress = 0.013625 -RE_073 = 1.0676926178E-01 + progress = 0.025745 -RE_074 = 1.0492050812E-01 + progress = 0.017315 -RE_075 = 1.0289563372E-01 + progress = 0.019299 -RE_076 = 1.0193738552E-01 + progress = 0.009313 -RE_077 = 1.0075617857E-01 + progress = 0.011588 -RE_078 = 9.9902791322E-02 + progress = 0.008470 -RE_079 = 9.9830862278E-02 + progress = 0.000720 -RE_080 = 9.9652201203E-02 + progress = 0.001790 -RE_081 = 9.9485671919E-02 + progress = 0.001671 -RE_082 = 9.5496468226E-02 + progress = 0.040098 -RE_083 = 9.1949702928E-02 + progress = 0.037140 -RE_084 = 8.7009260158E-02 + progress = 0.053730 -RE_085 = 7.9872065461E-02 + progress = 0.082028 -RE_086 = 7.5939121791E-02 + progress = 0.049241 -RE_087 = 7.2550516363E-02 + progress = 0.044623 -RE_088 = 7.0281454749E-02 + progress = 0.031276 -RE_089 = 6.6921311140E-02 + progress = 0.047810 -RE_090 = 6.2107262656E-02 + progress = 0.071936 -RE_091 = 5.9554919244E-02 + progress = 0.041096 -RE_092 = 5.4099023936E-02 + progress = 0.091611 -RE_093 = 4.4762236656E-02 + progress = 0.172587 -RE_094 = 4.4828706656E-02 - progress =-0.001485 -RE_095 = 4.4772788127E-02 -+ progress = 0.001247 -RE_096 = 4.5385199272E-02 - progress =-0.013678 -RE_097 = 4.5960003976E-02 - progress =-0.012665 -RE_098 = 4.6095472861E-02 - progress =-0.002948 -RE_099 = 4.6482957353E-02 - progress =-0.008406 -RE_100 = 4.6541200811E-02 - progress =-0.001253 -RE_101 = 4.6140586363E-02 -+ progress = 0.008608 -RE_102 = 4.5232253927E-02 -+ progress = 0.019686 -RE_103 = 4.4957268699E-02 -+ progress = 0.006079 -RE_104 = 4.3079039236E-02 + progress = 0.041778 -RE_105 = 4.2059802439E-02 + progress = 0.023660 -RE_106 = 4.0382928486E-02 + progress = 0.039869 -RE_107 = 3.9122522220E-02 + progress = 0.031211 -RE_108 = 3.9097144551E-02 + progress = 0.000649 -RE_109 = 3.7032090256E-02 + progress = 0.052819 -RE_110 = 3.5748844368E-02 + progress = 0.034652 -RE_111 = 3.5215489184E-02 + progress = 0.014920 -RE_112 = 3.4199028576E-02 + progress = 0.028864 -RE_113 = 3.3802011766E-02 + progress = 0.011609 -RE_114 = 3.2982517498E-02 + progress = 0.024244 -RE_115 = 2.8793147916E-02 + progress = 0.127018 -RE_116 = 2.6926559752E-02 + progress = 0.064828 -RE_117 = 2.6284038649E-02 + progress = 0.023862 -RE_118 = 2.5857156185E-02 + progress = 0.016241 -RE_119 = 2.4372324007E-02 + progress = 0.057424 -RE_120 = 2.3728384736E-02 + progress = 0.026421 -RE_121 = 2.2308517307E-02 + progress = 0.059838 -RE_122 = 2.1400818848E-02 + progress = 0.040688 -RE_123 = 2.0301658963E-02 + progress = 0.051361 -RE_124 = 1.9269164937E-02 + progress = 0.050858 -RE_125 = 1.8569099531E-02 + progress = 0.036331 -RE_126 = 1.8226793395E-02 + progress = 0.018434 -RE_127 = 1.8025421534E-02 + progress = 0.011048 -RE_128 = 1.6909214786E-02 + progress = 0.061924 -RE_129 = 1.5899453272E-02 + progress = 0.059717 -RE_130 = 1.5182823977E-02 + progress = 0.045073 -RE_131 = 1.4872534975E-02 + progress = 0.020437 -RE_132 = 1.4430899091E-02 + progress = 0.029695 -RE_133 = 1.4129817086E-02 + progress = 0.020864 -RE_134 = 1.3812627802E-02 + progress = 0.022448 -RE_135 = 1.3801874406E-02 + progress = 0.000779 -RE_136 = 1.3760016174E-02 + progress = 0.003033 -RE_137 = 1.3450283970E-02 + progress = 0.022510 -RE_138 = 1.3450206344E-02 + progress = 0.000006 -RE_139 = 1.3066565158E-02 + progress = 0.028523 -RE_140 = 1.2867021223E-02 + progress = 0.015271 -RE_141 = 1.2863001431E-02 + progress = 0.000312 -RE_142 = 1.2387565098E-02 + progress = 0.036962 -RE_143 = 1.0703583774E-02 + progress = 0.135941 -RE_144 = 1.0712978417E-02 - progress =-0.000878 -RE_145 = 9.5439775259E-03 + progress = 0.109120 -RE_146 = 8.9558225854E-03 + progress = 0.061626 -RE_147 = 8.3031191191E-03 + progress = 0.072880 -RE_148 = 7.9356840289E-03 + progress = 0.044253 -RE_149 = 7.7293257760E-03 + progress = 0.026004 -RE_150 = 7.3185464081E-03 + progress = 0.053146 -RE_151 = 6.9105325719E-03 + progress = 0.055751 -RE_152 = 6.7318231853E-03 + progress = 0.025860 -RE_153 = 6.6706123708E-03 + progress = 0.009093 -RE_154 = 6.6167053055E-03 + progress = 0.008081 -RE_155 = 6.6114790962E-03 + progress = 0.000790 -RE_156 = 6.5070295629E-03 + progress = 0.015798 -RE_157 = 6.4266137232E-03 + progress = 0.012358 -RE_158 = 6.3221111254E-03 + progress = 0.016261 -RE_159 = 6.0377123085E-03 + progress = 0.044985 -RE_160 = 5.8938640301E-03 + progress = 0.023825 -RE_161 = 5.6950687011E-03 + progress = 0.033729 -RE_162 = 5.5399454209E-03 + progress = 0.027238 -RE_163 = 5.4832095594E-03 + progress = 0.010241 -RE_164 = 5.3906396939E-03 + progress = 0.016882 -RE_165 = 5.3179987895E-03 + progress = 0.013475 -RE_166 = 5.2556469427E-03 + progress = 0.011725 -RE_167 = 5.0676444523E-03 + progress = 0.035772 -RE_168 = 5.0131878676E-03 + progress = 0.010746 -RE_169 = 4.9672151706E-03 + progress = 0.009170 -RE_170 = 4.8601670623E-03 + progress = 0.021551 -RE_171 = 4.8298528996E-03 + progress = 0.006237 -RE_172 = 4.7414046431E-03 + progress = 0.018313 -RE_173 = 4.3097093638E-03 + progress = 0.091048 -RE_174 = 3.9757890819E-03 + progress = 0.077481 -RE_175 = 3.8634378586E-03 + progress = 0.028259 -RE_176 = 3.8073517100E-03 + progress = 0.014517 -RE_177 = 3.6808593037E-03 + progress = 0.033223 -RE_178 = 3.3361010403E-03 + progress = 0.093662 -RE_179 = 3.1486389266E-03 + progress = 0.056192 -RE_180 = 3.0961300158E-03 + progress = 0.016677 -RE_181 = 3.0562680773E-03 + progress = 0.012875 -RE_182 = 3.0477728168E-03 + progress = 0.002780 -RE_183 = 3.0179708933E-03 + progress = 0.009778 -RE_184 = 2.9850028507E-03 + progress = 0.010924 -RE_185 = 2.9663437733E-03 + progress = 0.006251 -RE_186 = 2.9682388654E-03 - progress =-0.000639 -RE_187 = 2.9440971006E-03 + progress = 0.008133 -RE_188 = 2.9102066816E-03 + progress = 0.011511 -RE_189 = 2.9077483766E-03 + progress = 0.000845 -RE_190 = 2.8761079432E-03 + progress = 0.010881 -RE_191 = 2.8344102684E-03 + progress = 0.014498 -RE_192 = 2.7913152326E-03 + progress = 0.015204 -RE_193 = 2.7854447002E-03 + progress = 0.002103 -RE_194 = 2.7940802807E-03 - progress =-0.003100 -RE_195 = 2.8063686305E-03 - progress =-0.004398 -RE_196 = 2.8222624403E-03 - progress =-0.005663 -RE_197 = 2.8236098015E-03 - progress =-0.000477 -RE_198 = 2.6138649966E-03 + progress = 0.074283 -RE_199 = 2.4694547050E-03 + progress = 0.055248 -RE_200 = 2.4569450606E-03 + progress = 0.005066 -RE_201 = 2.4482020280E-03 + progress = 0.003558 -RE_202 = 2.4372103155E-03 + progress = 0.004490 -RE_203 = 2.3787837894E-03 + progress = 0.023973 -RE_204 = 2.3766001288E-03 + progress = 0.000918 -RE_205 = 2.3632842069E-03 + progress = 0.005603 -RE_206 = 2.3634863378E-03 - progress =-0.000086 -RE_207 = 2.3612021800E-03 + progress = 0.000966 -RE_208 = 2.3681926194E-03 - progress =-0.002961 -RE_209 = 2.3683496573E-03 - progress =-0.000066 -RE_210 = 2.3727465261E-03 - progress =-0.001857 -RE_211 = 2.3573219585E-03 + progress = 0.006501 -RE_212 = 2.3556293145E-03 + progress = 0.000718 -RE_213 = 2.2785224596E-03 + progress = 0.032733 -RE_214 = 2.1585037374E-03 + progress = 0.052674 -RE_215 = 2.0819159175E-03 + progress = 0.035482 -RE_216 = 1.7819700292E-03 + progress = 0.144072 -RE_217 = 1.5137291059E-03 + progress = 0.150531 -RE_218 = 1.1761976417E-03 + progress = 0.222980 -RE_219 = 1.0936943910E-03 + progress = 0.070144 -RE_220 = 1.0673637652E-03 + progress = 0.024075 -RE_221 = 1.0361012841E-03 + progress = 0.029289 -RE_222 = 1.0304992273E-03 + progress = 0.005407 -RE_223 = 9.5547865107E-04 + progress = 0.072800 -RE_224 = 9.0942512006E-04 + progress = 0.048199 -RE_225 = 8.9900891858E-04 + progress = 0.011454 -RE_226 = 8.9048082485E-04 + progress = 0.009486 -RE_227 = 8.4014889315E-04 + progress = 0.056522 -RE_228 = 7.8122043576E-04 + progress = 0.070140 -RE_229 = 7.6176655533E-04 + progress = 0.024902 -RE_230 = 7.6212091668E-04 - progress =-0.000465 -RE_231 = 7.1851022291E-04 + progress = 0.057223 -RE_232 = 7.2331986511E-04 - progress =-0.006694 -RE_233 = 7.2529679091E-04 - progress =-0.002733 -RE_234 = 7.3803822679E-04 - progress =-0.017567 -RE_235 = 7.4622699103E-04 - progress =-0.011095 -RE_236 = 7.0855764437E-04 + progress = 0.050480 -RE_237 = 6.7379017986E-04 + progress = 0.049068 -RE_238 = 6.2567470629E-04 + progress = 0.071410 -RE_239 = 6.1111147412E-04 + progress = 0.023276 -RE_240 = 5.9589506437E-04 + progress = 0.024900 -RE_241 = 6.0056748318E-04 - progress =-0.007841 -RE_242 = 6.0311457483E-04 - progress =-0.004241 -RE_243 = 6.0375278186E-04 - progress =-0.001058 -RE_244 = 6.0779442916E-04 - progress =-0.006694 -RE_245 = 6.1655921087E-04 - progress =-0.014421 -RE_246 = 6.2010556513E-04 - progress =-0.005752 -RE_247 = 6.1750742445E-04 -+ progress = 0.004190 -RE_248 = 6.1646214053E-04 -+ progress = 0.001693 -RE_249 = 5.9941878294E-04 -+ progress = 0.027647 -RE_250 = 5.5780376566E-04 + progress = 0.069426 -RE_251 = 5.4248940599E-04 + progress = 0.027455 -RE_252 = 5.1144374182E-04 + progress = 0.057228 -RE_253 = 5.0132514323E-04 + progress = 0.019784 -RE_254 = 4.9845541307E-04 + progress = 0.005724 -RE_255 = 4.5682322466E-04 + progress = 0.083522 -RE_256 = 4.5862911831E-04 - progress =-0.003953 -RE_257 = 4.4855828058E-04 + progress = 0.021959 -RE_258 = 4.4890719049E-04 - progress =-0.000778 -RE_259 = 4.0574777694E-04 + progress = 0.096143 -RE_260 = 3.8210963677E-04 + progress = 0.058258 -RE_261 = 3.5364832503E-04 + progress = 0.074485 -RE_262 = 3.1962481673E-04 + progress = 0.096207 -RE_263 = 3.1100659847E-04 + progress = 0.026964 -RE_264 = 2.8785938846E-04 + progress = 0.074427 -RE_265 = 2.8637173602E-04 + progress = 0.005168 -RE_266 = 2.7922982057E-04 + progress = 0.024939 -RE_267 = 2.8225690345E-04 - progress =-0.010841 -RE_268 = 2.8444679703E-04 - progress =-0.007759 -RE_269 = 2.8605087764E-04 - progress =-0.005639 -RE_270 = 2.9053915551E-04 - progress =-0.015690 -RE_271 = 2.9360073100E-04 - progress =-0.010538 -RE_272 = 2.9423860219E-04 - progress =-0.002173 -RE_273 = 2.9564168654E-04 - progress =-0.004769 -RE_274 = 2.9558859964E-04 -+ progress = 0.000180 -RE_275 = 2.9637751471E-04 - progress =-0.002669 -RE_276 = 2.9046225774E-04 -+ progress = 0.019959 -RE_277 = 2.8376460045E-04 -+ progress = 0.023059 -RE_278 = 2.7826904403E-04 + progress = 0.019367 -RE_279 = 2.5902264488E-04 + progress = 0.069165 -RE_280 = 2.5560478141E-04 + progress = 0.013195 -RE_281 = 2.4132728522E-04 + progress = 0.055858 -RE_282 = 2.2915192388E-04 + progress = 0.050452 -RE_283 = 2.2120813521E-04 + progress = 0.034666 -RE_284 = 1.8478435418E-04 + progress = 0.164658 -RE_285 = 1.7329542348E-04 + progress = 0.062175 -RE_286 = 1.5991412637E-04 + progress = 0.077217 -RE_287 = 1.5628728336E-04 + progress = 0.022680 -RE_288 = 1.5641523612E-04 - progress =-0.000819 -RE_289 = 1.4950564739E-04 + progress = 0.044175 -RE_290 = 1.4620611695E-04 + progress = 0.022070 -RE_291 = 1.4005726483E-04 + progress = 0.042056 -RE_292 = 1.2998534395E-04 + progress = 0.071913 -RE_293 = 1.2833819869E-04 + progress = 0.012672 -RE_294 = 1.2482396122E-04 + progress = 0.027383 -RE_295 = 1.2184020066E-04 + progress = 0.023904 -RE_296 = 1.2054560095E-04 + progress = 0.010625 -RE_297 = 1.2024407678E-04 + progress = 0.002501 -RE_298 = 1.1989602754E-04 + progress = 0.002895 -RE_299 = 1.1906922026E-04 + progress = 0.006896 -RE_300 = 1.1586256697E-04 + progress = 0.026931 -RE_301 = 1.0939606650E-04 + progress = 0.055812 -RE_302 = 1.0834796216E-04 + progress = 0.009581 -RE_303 = 1.0414203298E-04 + progress = 0.038819 -RE_304 = 1.0273557425E-04 + progress = 0.013505 -RE_305 = 1.0285690598E-04 - progress =-0.001181 -RE_306 = 9.1451082714E-05 + progress = 0.110890 -RE_307 = 8.8528592930E-05 + progress = 0.031957 -RE_308 = 8.6757734334E-05 + progress = 0.020003 -RE_309 = 8.6686428454E-05 + progress = 0.000822 -RE_310 = 8.0466067016E-05 + progress = 0.071757 -RE_311 = 7.8757083993E-05 + progress = 0.021239 -RE_312 = 7.8135594665E-05 + progress = 0.007891 -RE_313 = 7.8559077653E-05 - progress =-0.005420 -RE_314 = 7.8360711016E-05 -+ progress = 0.002525 -RE_315 = 7.8789403935E-05 - progress =-0.005471 -RE_316 = 7.8531010781E-05 -+ progress = 0.003280 -RE_317 = 7.8286007129E-05 -+ progress = 0.003120 -RE_318 = 7.8268069879E-05 -+ progress = 0.000229 -RE_319 = 7.7780376797E-05 + progress = 0.006231 -RE_320 = 7.7414965547E-05 + progress = 0.004698 -RE_321 = 7.7083082482E-05 + progress = 0.004287 -RE_322 = 7.5130941023E-05 + progress = 0.025325 -RE_323 = 7.5274671640E-05 - progress =-0.001913 -RE_324 = 7.4839271697E-05 + progress = 0.005784 -RE_325 = 7.3725825961E-05 + progress = 0.014878 -RE_326 = 7.3686524711E-05 + progress = 0.000533 -RE_327 = 7.2340028081E-05 + progress = 0.018273 -RE_328 = 7.1044477806E-05 + progress = 0.017909 -RE_329 = 7.1007532856E-05 + progress = 0.000520 -RE_330 = 7.0908125800E-05 + progress = 0.001400 -RE_331 = 7.0359478538E-05 + progress = 0.007737 -RE_332 = 7.0462813614E-05 - progress =-0.001469 -RE_333 = 7.0173650816E-05 + progress = 0.004104 -RE_334 = 6.9597417748E-05 + progress = 0.008212 -RE_335 = 6.9351275846E-05 + progress = 0.003537 -RE_336 = 6.8961683995E-05 + progress = 0.005618 -RE_337 = 6.6761744339E-05 + progress = 0.031901 -RE_338 = 6.4736718689E-05 + progress = 0.030332 -RE_339 = 6.2734545821E-05 + progress = 0.030928 -RE_340 = 6.1745670313E-05 + progress = 0.015763 -RE_341 = 6.0984212288E-05 + progress = 0.012332 -RE_342 = 6.0645748072E-05 + progress = 0.005550 -RE_343 = 6.0275787151E-05 + progress = 0.006100 -RE_344 = 5.9393596323E-05 + progress = 0.014636 -RE_345 = 5.9234872470E-05 + progress = 0.002672 -RE_346 = 5.3998280404E-05 + progress = 0.088404 -RE_347 = 5.3804680023E-05 + progress = 0.003585 -RE_348 = 5.2010628865E-05 + progress = 0.033344 -RE_349 = 4.9323123066E-05 + progress = 0.051672 -RE_350 = 4.5589167712E-05 + progress = 0.075704 -RE_351 = 4.1427102127E-05 + progress = 0.091295 -RE_352 = 3.7163658928E-05 + progress = 0.102914 -RE_353 = 3.2668587544E-05 + progress = 0.120953 -RE_354 = 2.6021772357E-05 + progress = 0.203462 -RE_355 = 2.2379179794E-05 + progress = 0.139982 -RE_356 = 2.2294229217E-05 + progress = 0.003796 -RE_357 = 2.0832609989E-05 + progress = 0.065560 -RE_358 = 2.0841934007E-05 - progress =-0.000448 -RE_359 = 2.0331283356E-05 + progress = 0.024501 -RE_360 = 2.0205537241E-05 + progress = 0.006185 -RE_361 = 1.8533862936E-05 + progress = 0.082733 -RE_362 = 1.8475483559E-05 + progress = 0.003150 -RE_363 = 1.6863224501E-05 + progress = 0.087265 -RE_364 = 1.6087556455E-05 + progress = 0.045998 -RE_365 = 1.4728988947E-05 + progress = 0.084448 -RE_366 = 1.4278378005E-05 + progress = 0.030593 -RE_367 = 1.4203851012E-05 + progress = 0.005220 -RE_368 = 1.3499803569E-05 + progress = 0.049567 -RE_369 = 1.3478180716E-05 + progress = 0.001602 -RE_370 = 1.3305849142E-05 + progress = 0.012786 -RE_371 = 1.3065024646E-05 + progress = 0.018099 -RE_372 = 1.2987457608E-05 + progress = 0.005937 -RE_373 = 1.2867197443E-05 + progress = 0.009260 -RE_374 = 1.2819227761E-05 + progress = 0.003728 -RE_375 = 1.2799291026E-05 + progress = 0.001555 -RE_376 = 1.2825850333E-05 - progress =-0.002075 -RE_377 = 1.2848640991E-05 - progress =-0.001777 -RE_378 = 1.2737176580E-05 + progress = 0.008675 -RE_379 = 1.2741363962E-05 - progress =-0.000329 -RE_380 = 1.2551382756E-05 + progress = 0.014911 -RE_381 = 1.2408297630E-05 + progress = 0.011400 -RE_382 = 1.2192699543E-05 + progress = 0.017375 -RE_383 = 1.1742956494E-05 + progress = 0.036886 -RE_384 = 1.1721461756E-05 + progress = 0.001830 -RE_385 = 1.1651926308E-05 + progress = 0.005932 -RE_386 = 1.1644986937E-05 + progress = 0.000596 -RE_387 = 1.1561939623E-05 + progress = 0.007132 -RE_388 = 1.0980118035E-05 + progress = 0.050322 -RE_389 = 1.0278415814E-05 + progress = 0.063907 -RE_390 = 9.9935286344E-06 + progress = 0.027717 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 390 -Total number of matrix-vector products: 390 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.3811 ---Everything below is processor times-- -Total time: 0.3691 - Initialization time: 0.1149 - init interaction: 0.0000 - init Dmatrix: 0.0026 - FFT setup: 0.1119 - make particle: 0.0001 - Internal fields: 0.2537 - one solution: 0.2537 - matvec products: 0.2398 - incident beam: 0.0004 - init solver: 0.0008 - one iteration: 0.0004 - matvec products: 0.0004 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.5/CrossSec-Y deleted file mode 100644 index bf6380ea..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.5/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.529498851e-24 -Qext = 8.355705385e-29 -Cabs = 1.367994442e-24 -Qabs = 7.473401186e-29 -Cenh = 1.5294988512E-24 -Crad = 1.6150440885E-25 - -EELS and Cathodoluminescence - -Peels = 3.1467766302E-03 -Pcl = 3.3227766013E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.5/log deleted file mode 100644 index ba4cdd9d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.5/log +++ /dev/null @@ -1,288 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.5 -grid 10 -lambda 354.24056692460357 -m 0.1 1.42 ' -lambda: 354.2405669 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 0.1+1.42i -Dipoles/lambda: 23.616 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.353909564 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:997.4250375+8506.826754i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.6567701281E-01 + progress = 0.034323 -RE_002 = 8.7148173990E-01 + progress = 0.097543 -RE_003 = 8.9651555537E-01 - progress =-0.028726 -RE_004 = 9.1566703624E-01 - progress =-0.021362 -RE_005 = 8.5817549560E-01 + progress = 0.062787 -RE_006 = 7.8948442096E-01 + progress = 0.080043 -RE_007 = 7.4356645523E-01 + progress = 0.058162 -RE_008 = 6.9649602851E-01 + progress = 0.063304 -RE_009 = 6.2855128767E-01 + progress = 0.097552 -RE_010 = 5.6168934082E-01 + progress = 0.106375 -RE_011 = 5.4994097190E-01 + progress = 0.020916 -RE_012 = 5.4734700195E-01 + progress = 0.004717 -RE_013 = 5.4231259625E-01 + progress = 0.009198 -RE_014 = 5.3878355220E-01 + progress = 0.006507 -RE_015 = 5.3748605537E-01 + progress = 0.002408 -RE_016 = 5.1439389248E-01 + progress = 0.042963 -RE_017 = 5.1152962203E-01 + progress = 0.005568 -RE_018 = 4.9066921365E-01 + progress = 0.040780 -RE_019 = 4.8087107766E-01 + progress = 0.019969 -RE_020 = 4.5948096882E-01 + progress = 0.044482 -RE_021 = 4.5746437943E-01 + progress = 0.004389 -RE_022 = 4.2549396480E-01 + progress = 0.069886 -RE_023 = 4.1253723386E-01 + progress = 0.030451 -RE_024 = 4.0348230999E-01 + progress = 0.021949 -RE_025 = 3.9338623943E-01 + progress = 0.025022 -RE_026 = 3.5977529291E-01 + progress = 0.085440 -RE_027 = 3.5556830342E-01 + progress = 0.011693 -RE_028 = 2.7066167938E-01 + progress = 0.238791 -RE_029 = 2.6190185202E-01 + progress = 0.032364 -RE_030 = 2.6268354707E-01 - progress =-0.002985 -RE_031 = 2.6831054333E-01 - progress =-0.021421 -RE_032 = 2.7100067547E-01 - progress =-0.010026 -RE_033 = 2.6825704981E-01 -+ progress = 0.010124 -RE_034 = 2.6665243967E-01 -+ progress = 0.005982 -RE_035 = 2.6304318732E-01 -+ progress = 0.013535 -RE_036 = 2.6114786568E-01 + progress = 0.007205 -RE_037 = 2.6335648122E-01 - progress =-0.008457 -RE_038 = 2.6512171754E-01 - progress =-0.006703 -RE_039 = 2.6856242873E-01 - progress =-0.012978 -RE_040 = 2.6933051632E-01 - progress =-0.002860 -RE_041 = 2.6469404579E-01 -+ progress = 0.017215 -RE_042 = 2.3244438938E-01 + progress = 0.121837 -RE_043 = 2.1517993717E-01 + progress = 0.074273 -RE_044 = 1.5264740055E-01 + progress = 0.290606 -RE_045 = 1.3699783405E-01 + progress = 0.102521 -RE_046 = 1.3818537642E-01 - progress =-0.008668 -RE_047 = 1.3910355795E-01 - progress =-0.006645 -RE_048 = 1.3980281756E-01 - progress =-0.005027 -RE_049 = 1.3085232189E-01 + progress = 0.064022 -RE_050 = 1.2854113143E-01 + progress = 0.017663 -RE_051 = 1.1913469270E-01 + progress = 0.073178 -RE_052 = 1.0299582687E-01 + progress = 0.135467 -RE_053 = 1.0372829510E-01 - progress =-0.007112 -RE_054 = 9.9436238203E-02 + progress = 0.041378 -RE_055 = 9.9695187993E-02 - progress =-0.002604 -RE_056 = 9.9874453640E-02 - progress =-0.001798 -RE_057 = 9.8289002726E-02 + progress = 0.015874 -RE_058 = 9.6834340599E-02 + progress = 0.014800 -RE_059 = 8.5835663236E-02 + progress = 0.113582 -RE_060 = 8.5310931003E-02 + progress = 0.006113 -RE_061 = 8.2361725795E-02 + progress = 0.034570 -RE_062 = 8.1098224929E-02 + progress = 0.015341 -RE_063 = 7.9184557415E-02 + progress = 0.023597 -RE_064 = 7.6991046134E-02 + progress = 0.027701 -RE_065 = 7.6000176899E-02 + progress = 0.012870 -RE_066 = 7.1963139669E-02 + progress = 0.053119 -RE_067 = 6.6804298905E-02 + progress = 0.071687 -RE_068 = 5.1635842493E-02 + progress = 0.227058 -RE_069 = 3.2330361634E-02 + progress = 0.373878 -RE_070 = 2.9155518574E-02 + progress = 0.098200 -RE_071 = 2.7108822417E-02 + progress = 0.070199 -RE_072 = 2.3879479828E-02 + progress = 0.119125 -RE_073 = 2.3678087699E-02 + progress = 0.008434 -RE_074 = 2.0199494564E-02 + progress = 0.146912 -RE_075 = 1.9958454900E-02 + progress = 0.011933 -RE_076 = 1.5863470965E-02 + progress = 0.205175 -RE_077 = 1.4209362558E-02 + progress = 0.104272 -RE_078 = 1.4221320349E-02 - progress =-0.000842 -RE_079 = 1.4458910157E-02 - progress =-0.016707 -RE_080 = 1.4270901101E-02 -+ progress = 0.013003 -RE_081 = 1.3875965438E-02 + progress = 0.027674 -RE_082 = 1.1983647710E-02 + progress = 0.136374 -RE_083 = 1.0532213321E-02 + progress = 0.121118 -RE_084 = 1.0362733114E-02 + progress = 0.016092 -RE_085 = 1.0394256508E-02 - progress =-0.003042 -RE_086 = 1.0110532558E-02 + progress = 0.027296 -RE_087 = 9.8905526993E-03 + progress = 0.021757 -RE_088 = 9.6765161015E-03 + progress = 0.021641 -RE_089 = 8.8849261562E-03 + progress = 0.081805 -RE_090 = 8.0438059127E-03 + progress = 0.094668 -RE_091 = 7.5533099230E-03 + progress = 0.060978 -RE_092 = 7.0373947236E-03 + progress = 0.068303 -RE_093 = 6.6866835405E-03 + progress = 0.049835 -RE_094 = 6.0699179011E-03 + progress = 0.092238 -RE_095 = 6.0490667122E-03 + progress = 0.003435 -RE_096 = 6.0908505829E-03 - progress =-0.006907 -RE_097 = 6.2154609615E-03 - progress =-0.020459 -RE_098 = 6.2569986123E-03 - progress =-0.006683 -RE_099 = 6.3493879256E-03 - progress =-0.014766 -RE_100 = 5.2932514779E-03 + progress = 0.166337 -RE_101 = 4.9553359394E-03 + progress = 0.063839 -RE_102 = 4.8668334871E-03 + progress = 0.017860 -RE_103 = 4.7787644829E-03 + progress = 0.018096 -RE_104 = 4.6857109407E-03 + progress = 0.019472 -RE_105 = 4.5504232193E-03 + progress = 0.028872 -RE_106 = 4.2756030662E-03 + progress = 0.060394 -RE_107 = 4.2134326143E-03 + progress = 0.014541 -RE_108 = 4.1835626245E-03 + progress = 0.007089 -RE_109 = 4.0730318094E-03 + progress = 0.026420 -RE_110 = 3.9941046484E-03 + progress = 0.019378 -RE_111 = 4.0150517402E-03 - progress =-0.005245 -RE_112 = 3.9664573502E-03 + progress = 0.012103 -RE_113 = 3.8940239656E-03 + progress = 0.018261 -RE_114 = 3.2438755988E-03 + progress = 0.166961 -RE_115 = 2.8986032976E-03 + progress = 0.106438 -RE_116 = 2.3010627435E-03 + progress = 0.206148 -RE_117 = 2.1551402472E-03 + progress = 0.063415 -RE_118 = 1.9687111500E-03 + progress = 0.086504 -RE_119 = 1.9372156411E-03 + progress = 0.015998 -RE_120 = 1.9294894455E-03 + progress = 0.003988 -RE_121 = 1.7820158811E-03 + progress = 0.076431 -RE_122 = 1.7246730264E-03 + progress = 0.032179 -RE_123 = 1.4715629580E-03 + progress = 0.146758 -RE_124 = 1.4393477640E-03 + progress = 0.021892 -RE_125 = 1.3626980910E-03 + progress = 0.053253 -RE_126 = 1.3329157413E-03 + progress = 0.021855 -RE_127 = 1.2372951745E-03 + progress = 0.071738 -RE_128 = 1.1439935954E-03 + progress = 0.075408 -RE_129 = 1.0692358567E-03 + progress = 0.065348 -RE_130 = 9.8393154848E-04 + progress = 0.079781 -RE_131 = 9.7120665954E-04 + progress = 0.012933 -RE_132 = 9.5241162605E-04 + progress = 0.019352 -RE_133 = 9.5666187101E-04 - progress =-0.004463 -RE_134 = 9.6745277491E-04 - progress =-0.011280 -RE_135 = 9.5705531973E-04 -+ progress = 0.010747 -RE_136 = 9.4532035405E-04 + progress = 0.012262 -RE_137 = 9.4320974321E-04 + progress = 0.002233 -RE_138 = 9.5346621737E-04 - progress =-0.010874 -RE_139 = 9.7158532372E-04 - progress =-0.019003 -RE_140 = 9.8991973369E-04 - progress =-0.018871 -RE_141 = 1.0093918122E-03 - progress =-0.019670 -RE_142 = 1.0286748409E-03 - progress =-0.019104 -RE_143 = 1.0477334260E-03 - progress =-0.018527 -RE_144 = 1.0483656665E-03 - progress =-0.000603 -RE_145 = 1.0433833760E-03 -+ progress = 0.004752 -RE_146 = 1.0544270720E-03 - progress =-0.010585 -RE_147 = 1.0245349138E-03 -+ progress = 0.028349 -RE_148 = 1.0063385523E-03 -+ progress = 0.017761 -RE_149 = 1.0054455995E-03 -+ progress = 0.000887 -RE_150 = 9.9570707221E-04 -+ progress = 0.009686 -RE_151 = 9.9693612925E-04 - progress =-0.001234 -RE_152 = 9.3136619507E-04 + progress = 0.065771 -RE_153 = 9.1354636658E-04 + progress = 0.019133 -RE_154 = 8.8889246795E-04 + progress = 0.026987 -RE_155 = 6.9233924200E-04 + progress = 0.221121 -RE_156 = 6.4159728933E-04 + progress = 0.073291 -RE_157 = 5.0044312464E-04 + progress = 0.220004 -RE_158 = 3.5822151082E-04 + progress = 0.284191 -RE_159 = 3.2104399511E-04 + progress = 0.103784 -RE_160 = 2.8649153855E-04 + progress = 0.107625 -RE_161 = 2.5166248201E-04 + progress = 0.121571 -RE_162 = 2.3531842422E-04 + progress = 0.064944 -RE_163 = 2.1618696847E-04 + progress = 0.081300 -RE_164 = 2.0567128022E-04 + progress = 0.048642 -RE_165 = 2.0197861372E-04 + progress = 0.017954 -RE_166 = 1.9124653114E-04 + progress = 0.053135 -RE_167 = 1.8949634600E-04 + progress = 0.009151 -RE_168 = 1.8953232773E-04 - progress =-0.000190 -RE_169 = 1.8443197410E-04 + progress = 0.026910 -RE_170 = 1.8011029187E-04 + progress = 0.023432 -RE_171 = 1.8229999653E-04 - progress =-0.012158 -RE_172 = 1.8600175931E-04 - progress =-0.020306 -RE_173 = 1.8483403385E-04 -+ progress = 0.006278 -RE_174 = 1.8684794622E-04 - progress =-0.010896 -RE_175 = 1.9013926696E-04 - progress =-0.017615 -RE_176 = 1.8609933605E-04 -+ progress = 0.021247 -RE_177 = 1.7194187345E-04 + progress = 0.076075 -RE_178 = 1.6637409274E-04 + progress = 0.032382 -RE_179 = 1.6827438817E-04 - progress =-0.011422 -RE_180 = 1.2823385283E-04 + progress = 0.237948 -RE_181 = 1.0220266142E-04 + progress = 0.202998 -RE_182 = 9.1433003997E-05 + progress = 0.105376 -RE_183 = 6.5580605567E-05 + progress = 0.282747 -RE_184 = 5.9350100856E-05 + progress = 0.095005 -RE_185 = 5.4539314128E-05 + progress = 0.081058 -RE_186 = 5.2114515927E-05 + progress = 0.044460 -RE_187 = 4.9349963163E-05 + progress = 0.053048 -RE_188 = 5.0235256078E-05 - progress =-0.017939 -RE_189 = 4.7718601925E-05 + progress = 0.050097 -RE_190 = 4.7612964128E-05 + progress = 0.002214 -RE_191 = 4.6682386683E-05 + progress = 0.019545 -RE_192 = 4.5638411368E-05 + progress = 0.022363 -RE_193 = 4.6472759357E-05 - progress =-0.018282 -RE_194 = 4.5299950865E-05 + progress = 0.025236 -RE_195 = 4.1848323244E-05 + progress = 0.076195 -RE_196 = 3.8844970889E-05 + progress = 0.071768 -RE_197 = 3.6226748798E-05 + progress = 0.067402 -RE_198 = 2.8962019988E-05 + progress = 0.200535 -RE_199 = 2.6374187464E-05 + progress = 0.089353 -RE_200 = 2.5204212474E-05 + progress = 0.044361 -RE_201 = 2.5498344677E-05 - progress =-0.011670 -RE_202 = 2.3977380183E-05 + progress = 0.059650 -RE_203 = 2.3775814410E-05 + progress = 0.008406 -RE_204 = 2.3693093933E-05 + progress = 0.003479 -RE_205 = 2.3279071387E-05 + progress = 0.017474 -RE_206 = 2.2476433642E-05 + progress = 0.034479 -RE_207 = 2.1468323021E-05 + progress = 0.044852 -RE_208 = 2.1212634056E-05 + progress = 0.011910 -RE_209 = 2.1097824662E-05 + progress = 0.005412 -RE_210 = 2.1169066413E-05 - progress =-0.003377 -RE_211 = 2.1136814539E-05 -+ progress = 0.001524 -RE_212 = 2.1111095834E-05 -+ progress = 0.001217 -RE_213 = 2.1062974112E-05 + progress = 0.002279 -RE_214 = 2.0824929214E-05 + progress = 0.011302 -RE_215 = 2.0730311184E-05 + progress = 0.004543 -RE_216 = 2.0004978803E-05 + progress = 0.034989 -RE_217 = 1.9562818836E-05 + progress = 0.022102 -RE_218 = 1.9410704686E-05 + progress = 0.007776 -RE_219 = 1.9368950428E-05 + progress = 0.002151 -RE_220 = 1.7678176722E-05 + progress = 0.087293 -RE_221 = 1.6252861880E-05 + progress = 0.080626 -RE_222 = 1.2974218815E-05 + progress = 0.201727 -RE_223 = 1.2314233559E-05 + progress = 0.050869 -RE_224 = 1.0842722706E-05 + progress = 0.119497 -RE_225 = 9.7655325127E-06 + progress = 0.099347 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 225 -Total number of matrix-vector products: 225 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.2838 ---Everything below is processor times-- -Total time: 0.2667 - Initialization time: 0.1248 - init interaction: 0.0000 - init Dmatrix: 0.0026 - FFT setup: 0.1215 - make particle: 0.0001 - Internal fields: 0.1413 - one solution: 0.1413 - matvec products: 0.1333 - incident beam: 0.0004 - init solver: 0.0009 - one iteration: 0.0007 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.62/CrossSec-Y deleted file mode 100644 index 81f3313d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.62/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.355349195e-24 -Qext = 7.404319758e-29 -Cabs = 1.217429891e-24 -Qabs = 6.650861807e-29 -Cenh = 1.3553491947E-24 -Crad = 1.3791930391E-25 - -EELS and Cathodoluminescence - -Peels = 2.6960468633E-03 -Pcl = 2.7434767966E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.62/log deleted file mode 100644 index b33a8375..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.62/log +++ /dev/null @@ -1,180 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.62 -grid 10 -lambda 342.49778570058356 -m 0.14 1.14 ' -lambda: 342.4977857 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 0.14+1.14i -Dipoles/lambda: 22.8332 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.40032932 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:-2000.003033+1243.871387i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 1.0194848100E+00 - progress =-0.019485 -RE_002 = 9.9135205545E-01 + progress = 0.027595 -RE_003 = 1.0558347714E+00 - progress =-0.065045 -RE_004 = 1.1040799291E+00 - progress =-0.045694 -RE_005 = 9.5112842617E-01 + progress = 0.138533 -RE_006 = 9.2117761088E-01 + progress = 0.031490 -RE_007 = 7.8223342108E-01 + progress = 0.150833 -RE_008 = 7.7224627713E-01 + progress = 0.012767 -RE_009 = 6.5119336760E-01 + progress = 0.156754 -RE_010 = 6.2512540731E-01 + progress = 0.040031 -RE_011 = 6.0763659137E-01 + progress = 0.027976 -RE_012 = 6.1561204149E-01 - progress =-0.013125 -RE_013 = 4.4296776457E-01 + progress = 0.280443 -RE_014 = 3.8926447882E-01 + progress = 0.121235 -RE_015 = 3.5186881129E-01 + progress = 0.096068 -RE_016 = 3.1386030780E-01 + progress = 0.108019 -RE_017 = 2.9641724930E-01 + progress = 0.055576 -RE_018 = 2.6178657300E-01 + progress = 0.116831 -RE_019 = 2.5831636426E-01 + progress = 0.013256 -RE_020 = 2.4314034669E-01 + progress = 0.058750 -RE_021 = 2.2774390938E-01 + progress = 0.063323 -RE_022 = 1.9855316814E-01 + progress = 0.128174 -RE_023 = 1.8788355690E-01 + progress = 0.053737 -RE_024 = 1.7835726693E-01 + progress = 0.050703 -RE_025 = 1.5664418714E-01 + progress = 0.121739 -RE_026 = 1.3174864906E-01 + progress = 0.158930 -RE_027 = 1.2754178398E-01 + progress = 0.031931 -RE_028 = 8.3051260176E-02 + progress = 0.348831 -RE_029 = 8.0020116661E-02 + progress = 0.036497 -RE_030 = 8.0952045672E-02 - progress =-0.011646 -RE_031 = 7.8891779069E-02 + progress = 0.025450 -RE_032 = 7.5701880116E-02 + progress = 0.040434 -RE_033 = 7.6733927027E-02 - progress =-0.013633 -RE_034 = 7.8141785114E-02 - progress =-0.018347 -RE_035 = 7.2905511847E-02 + progress = 0.067010 -RE_036 = 7.1595032040E-02 + progress = 0.017975 -RE_037 = 6.4968926236E-02 + progress = 0.092550 -RE_038 = 5.9426508186E-02 + progress = 0.085309 -RE_039 = 5.5528277828E-02 + progress = 0.065597 -RE_040 = 5.4962287491E-02 + progress = 0.010193 -RE_041 = 5.5381734574E-02 - progress =-0.007632 -RE_042 = 5.6066973691E-02 - progress =-0.012373 -RE_043 = 4.9376215427E-02 + progress = 0.119335 -RE_044 = 4.1269864002E-02 + progress = 0.164175 -RE_045 = 3.3595769210E-02 + progress = 0.185949 -RE_046 = 3.2595668707E-02 + progress = 0.029769 -RE_047 = 3.2422250121E-02 + progress = 0.005320 -RE_048 = 3.1474694146E-02 + progress = 0.029225 -RE_049 = 2.8319691940E-02 + progress = 0.100239 -RE_050 = 2.5320636788E-02 + progress = 0.105900 -RE_051 = 2.1075313742E-02 + progress = 0.167663 -RE_052 = 1.7319640285E-02 + progress = 0.178202 -RE_053 = 1.7258497367E-02 + progress = 0.003530 -RE_054 = 1.4402177886E-02 + progress = 0.165502 -RE_055 = 1.4357620457E-02 + progress = 0.003094 -RE_056 = 1.3168742148E-02 + progress = 0.082805 -RE_057 = 1.1867608372E-02 + progress = 0.098805 -RE_058 = 1.1830361864E-02 + progress = 0.003139 -RE_059 = 9.6961628109E-03 + progress = 0.180400 -RE_060 = 9.6436764812E-03 + progress = 0.005413 -RE_061 = 9.4779390372E-03 + progress = 0.017186 -RE_062 = 9.5945824167E-03 - progress =-0.012307 -RE_063 = 9.6306216047E-03 - progress =-0.003756 -RE_064 = 6.4007773183E-03 + progress = 0.335372 -RE_065 = 6.1559071299E-03 + progress = 0.038256 -RE_066 = 4.3492534882E-03 + progress = 0.293483 -RE_067 = 4.3512651590E-03 - progress =-0.000463 -RE_068 = 1.5985671346E-03 + progress = 0.632620 -RE_069 = 1.3244767611E-03 + progress = 0.171460 -RE_070 = 1.1427792455E-03 + progress = 0.137184 -RE_071 = 9.9288947538E-04 + progress = 0.131162 -RE_072 = 9.2490539533E-04 + progress = 0.068471 -RE_073 = 8.2771043090E-04 + progress = 0.105086 -RE_074 = 7.7013514055E-04 + progress = 0.069560 -RE_075 = 7.0185294653E-04 + progress = 0.088663 -RE_076 = 6.4197931239E-04 + progress = 0.085308 -RE_077 = 6.3859221882E-04 + progress = 0.005276 -RE_078 = 6.2585271637E-04 + progress = 0.019949 -RE_079 = 6.0722192407E-04 + progress = 0.029769 -RE_080 = 5.7900097246E-04 + progress = 0.046476 -RE_081 = 5.4903187354E-04 + progress = 0.051760 -RE_082 = 5.0475239099E-04 + progress = 0.080650 -RE_083 = 4.6039966209E-04 + progress = 0.087870 -RE_084 = 3.7346785079E-04 + progress = 0.188818 -RE_085 = 3.6510990890E-04 + progress = 0.022379 -RE_086 = 3.6644465249E-04 - progress =-0.003656 -RE_087 = 3.3886856945E-04 + progress = 0.075253 -RE_088 = 3.1147454852E-04 + progress = 0.080840 -RE_089 = 2.7791392292E-04 + progress = 0.107748 -RE_090 = 2.4888372105E-04 + progress = 0.104458 -RE_091 = 2.2441188106E-04 + progress = 0.098326 -RE_092 = 2.2093214241E-04 + progress = 0.015506 -RE_093 = 2.0108589894E-04 + progress = 0.089830 -RE_094 = 1.6564242995E-04 + progress = 0.176260 -RE_095 = 1.3195380877E-04 + progress = 0.203382 -RE_096 = 1.1310572962E-04 + progress = 0.142838 -RE_097 = 1.0180671595E-04 + progress = 0.099898 -RE_098 = 1.0203922855E-04 - progress =-0.002284 -RE_099 = 1.0535141380E-04 - progress =-0.032460 -RE_100 = 7.1734078826E-05 + progress = 0.319097 -RE_101 = 5.9648902739E-05 + progress = 0.168472 -RE_102 = 5.4176896830E-05 + progress = 0.091737 -RE_103 = 4.4968322363E-05 + progress = 0.169972 -RE_104 = 4.2597725113E-05 + progress = 0.052717 -RE_105 = 3.2277845584E-05 + progress = 0.242264 -RE_106 = 2.6413548576E-05 + progress = 0.181682 -RE_107 = 2.6993531319E-05 - progress =-0.021958 -RE_108 = 2.7894478287E-05 - progress =-0.033376 -RE_109 = 2.8563005245E-05 - progress =-0.023966 -RE_110 = 2.8939377500E-05 - progress =-0.013177 -RE_111 = 2.7728214579E-05 -+ progress = 0.041852 -RE_112 = 2.5900572554E-05 + progress = 0.065913 -RE_113 = 2.5317126051E-05 + progress = 0.022526 -RE_114 = 2.5186292249E-05 + progress = 0.005168 -RE_115 = 2.1862700107E-05 + progress = 0.131960 -RE_116 = 1.0427190396E-05 + progress = 0.523060 -RE_117 = 7.9081428822E-06 + progress = 0.241584 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 117 -Total number of matrix-vector products: 117 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.2206 ---Everything below is processor times-- -Total time: 0.2065 - Initialization time: 0.1245 - init interaction: 0.0000 - init Dmatrix: 0.0026 - FFT setup: 0.1213 - make particle: 0.0001 - Internal fields: 0.0813 - one solution: 0.0813 - matvec products: 0.0768 - incident beam: 0.0003 - init solver: 0.0006 - one iteration: 0.0008 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.74/CrossSec-Y deleted file mode 100644 index d9e205e7..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 7.457216307e-25 -Qext = 4.073903187e-29 -Cabs = 6.726074131e-25 -Qabs = 3.674477675e-29 -Cenh = 7.4572163070E-25 -Crad = 7.3114217617E-26 - -EELS and Cathodoluminescence - -Peels = 1.4357867587E-03 -Pcl = 1.4077159788E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.74/log deleted file mode 100644 index ab0be268..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.74/log +++ /dev/null @@ -1,131 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.74 -grid 10 -lambda 331.5085519347894 -m 0.17 0.83 ' -lambda: 331.5085519 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 0.17+0.83i -Dipoles/lambda: 22.1006 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.446749077 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:-921.527676+363.7536046i -x_0 = E_inc -RE_000 = 8.3999096159E-01 -RE_001 = 8.8596966871E-01 - progress =-0.054737 -RE_002 = 7.4616577018E-01 + progress = 0.157798 -RE_003 = 6.1219728178E-01 + progress = 0.179543 -RE_004 = 5.8674677834E-01 + progress = 0.041572 -RE_005 = 5.8487745361E-01 + progress = 0.003186 -RE_006 = 4.2169121587E-01 + progress = 0.279009 -RE_007 = 4.2629697764E-01 - progress =-0.010922 -RE_008 = 3.0025721127E-01 + progress = 0.295662 -RE_009 = 2.5828625209E-01 + progress = 0.139783 -RE_010 = 2.0579562008E-01 + progress = 0.203227 -RE_011 = 1.8388928822E-01 + progress = 0.106447 -RE_012 = 1.1695687165E-01 + progress = 0.363982 -RE_013 = 1.0566314467E-01 + progress = 0.096563 -RE_014 = 9.3188401873E-02 + progress = 0.118061 -RE_015 = 8.6092405648E-02 + progress = 0.076147 -RE_016 = 7.7338948152E-02 + progress = 0.101675 -RE_017 = 6.5621650903E-02 + progress = 0.151506 -RE_018 = 5.8083447975E-02 + progress = 0.114874 -RE_019 = 5.4042892652E-02 + progress = 0.069565 -RE_020 = 4.6468404188E-02 + progress = 0.140157 -RE_021 = 4.2833314770E-02 + progress = 0.078227 -RE_022 = 4.0399623364E-02 + progress = 0.056818 -RE_023 = 3.5893125388E-02 + progress = 0.111548 -RE_024 = 2.7109817731E-02 + progress = 0.244707 -RE_025 = 2.4449587864E-02 + progress = 0.098128 -RE_026 = 2.0164973510E-02 + progress = 0.175243 -RE_027 = 1.5172646366E-02 + progress = 0.247574 -RE_028 = 1.1392963992E-02 + progress = 0.249112 -RE_029 = 1.1892775116E-02 - progress =-0.043870 -RE_030 = 9.8550186393E-03 + progress = 0.171344 -RE_031 = 1.0240483130E-02 - progress =-0.039114 -RE_032 = 1.0696705612E-02 - progress =-0.044551 -RE_033 = 7.1781509143E-03 + progress = 0.328938 -RE_034 = 4.8579384508E-03 + progress = 0.323233 -RE_035 = 3.9845481230E-03 + progress = 0.179786 -RE_036 = 4.0064934524E-03 - progress =-0.005508 -RE_037 = 2.9635516079E-03 + progress = 0.260313 -RE_038 = 2.8244222422E-03 + progress = 0.046947 -RE_039 = 2.6013965768E-03 + progress = 0.078963 -RE_040 = 2.5224765371E-03 + progress = 0.030338 -RE_041 = 2.5342443648E-03 - progress =-0.004665 -RE_042 = 1.1969093867E-03 + progress = 0.527706 -RE_043 = 1.0623802759E-03 + progress = 0.112397 -RE_044 = 9.5267805999E-04 + progress = 0.103261 -RE_045 = 9.3706965822E-04 + progress = 0.016384 -RE_046 = 9.3376204315E-04 + progress = 0.003530 -RE_047 = 5.4749779708E-04 + progress = 0.413665 -RE_048 = 4.8974396408E-04 + progress = 0.105487 -RE_049 = 3.6133166059E-04 + progress = 0.262203 -RE_050 = 3.3818483249E-04 + progress = 0.064060 -RE_051 = 2.4212741917E-04 + progress = 0.284038 -RE_052 = 2.0931096552E-04 + progress = 0.135534 -RE_053 = 1.8810671214E-04 + progress = 0.101305 -RE_054 = 1.3558880587E-04 + progress = 0.279192 -RE_055 = 1.2405506758E-04 + progress = 0.085064 -RE_056 = 8.7641800950E-05 + progress = 0.293525 -RE_057 = 8.9607265883E-05 - progress =-0.022426 -RE_058 = 8.9803981417E-05 - progress =-0.002195 -RE_059 = 8.7307350016E-05 + progress = 0.027801 -RE_060 = 8.2678718757E-05 + progress = 0.053015 -RE_061 = 6.8080872190E-05 + progress = 0.176561 -RE_062 = 6.2810413005E-05 + progress = 0.077415 -RE_063 = 3.6653544558E-05 + progress = 0.416442 -RE_064 = 1.9451071876E-05 + progress = 0.469326 -RE_065 = 1.5572107793E-05 + progress = 0.199422 -RE_066 = 1.6089879048E-05 - progress =-0.033250 -RE_067 = 1.4652534142E-05 + progress = 0.089332 -RE_068 = 7.3889908517E-06 + progress = 0.495719 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 68 -Total number of matrix-vector products: 69 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1780 ---Everything below is processor times-- -Total time: 0.1744 - Initialization time: 0.1240 - init interaction: 0.0000 - init Dmatrix: 0.0022 - FFT setup: 0.1210 - make particle: 0.0001 - Internal fields: 0.0497 - one solution: 0.0497 - matvec products: 0.0460 - incident beam: 0.0004 - init solver: 0.0008 - one iteration: 0.0007 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.87/CrossSec-Y deleted file mode 100644 index 4c4c7834..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.87/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.088529008e-25 -Qext = 1.140970656e-29 -Cabs = 2.018944531e-25 -Qabs = 1.102956414e-29 -Cenh = 2.0885290082E-25 -Crad = 6.9584477547E-27 - -EELS and Cathodoluminescence - -Peels = 3.8861034009E-04 -Pcl = 1.2947508691E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.87/log deleted file mode 100644 index b6c72e81..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.87/log +++ /dev/null @@ -1,72 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.87 -grid 10 -lambda 320.3726057457655 -m 0.81 0.39 ' -lambda: 320.3726057 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 0.81+0.39i -Dipoles/lambda: 21.3582 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.497037146 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:-101.822407+228.988216i -x_0 = E_inc -RE_000 = 2.1518847737E-01 -RE_001 = 1.6900002627E-01 + progress = 0.214642 -RE_002 = 2.0372896908E-02 + progress = 0.879450 -RE_003 = 9.2116135171E-03 + progress = 0.547850 -RE_004 = 3.5216316684E-03 + progress = 0.617697 -RE_005 = 1.4367674634E-03 + progress = 0.592017 -RE_006 = 1.9636591533E-04 + progress = 0.863328 -RE_007 = 8.7503251774E-05 + progress = 0.554387 -RE_008 = 3.0966731768E-05 + progress = 0.646108 -RE_009 = 5.1464521843E-06 + progress = 0.833807 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 9 -Total number of matrix-vector products: 10 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1367 ---Everything below is processor times-- -Total time: 0.1354 - Initialization time: 0.1268 - init interaction: 0.0000 - init Dmatrix: 0.0027 - FFT setup: 0.1234 - make particle: 0.0001 - Internal fields: 0.0079 - one solution: 0.0079 - matvec products: 0.0069 - incident beam: 0.0004 - init solver: 0.0009 - one iteration: 0.0007 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.99/CrossSec-Y deleted file mode 100644 index f3527378..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.99/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.662356092e-25 -Qext = 1.454454387e-29 -Cabs = 2.539668092e-25 -Qabs = 1.387429506e-29 -Cenh = 2.6623560923E-25 -Crad = 1.2268800047E-26 - -EELS and Cathodoluminescence - -Peels = 4.8048302822E-04 -Pcl = 2.2141854789E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/3.99/log deleted file mode 100644 index bc4dfc9c..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/3.99/log +++ /dev/null @@ -1,74 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/3.99 -grid 10 -lambda 310.737339407547 -m 1.13 0.62 ' -lambda: 310.7373394 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 1.13+0.62i -Dipoles/lambda: 20.7158 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.543456903 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:128.8867114+327.8760468i -x_0 = E_inc -RE_000 = 3.0578610132E-01 -RE_001 = 2.5001399468E-01 + progress = 0.182389 -RE_002 = 4.9776303423E-02 + progress = 0.800906 -RE_003 = 2.8833093413E-02 + progress = 0.420747 -RE_004 = 1.5156714363E-02 + progress = 0.474329 -RE_005 = 8.9557905590E-03 + progress = 0.409121 -RE_006 = 1.4062107995E-03 + progress = 0.842983 -RE_007 = 1.0695100237E-03 + progress = 0.239438 -RE_008 = 3.6092861670E-04 + progress = 0.662529 -RE_009 = 7.7288020755E-05 + progress = 0.785863 -RE_010 = 2.9124190398E-05 + progress = 0.623173 -RE_011 = 9.6841890403E-06 + progress = 0.667486 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 11 -Total number of matrix-vector products: 12 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1365 ---Everything below is processor times-- -Total time: 0.1338 - Initialization time: 0.1237 - init interaction: 0.0000 - init Dmatrix: 0.0018 - FFT setup: 0.1212 - make particle: 0.0001 - Internal fields: 0.0093 - one solution: 0.0093 - matvec products: 0.0083 - incident beam: 0.0005 - init solver: 0.0008 - one iteration: 0.0007 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.12/CrossSec-Y deleted file mode 100644 index e237dfa9..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.263349786e-25 -Qext = 1.782779331e-29 -Cabs = 3.025402037e-25 -Qabs = 1.652787648e-29 -Cenh = 3.2633497863E-25 -Crad = 2.3794774974E-26 - -EELS and Cathodoluminescence - -Peels = 5.7036283112E-04 -Pcl = 4.1588110710E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.12/log deleted file mode 100644 index a10936d4..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.12/log +++ /dev/null @@ -1,80 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.12 -grid 10 -lambda 300.9325204456584 -m 1.34 0.96 ' -lambda: 300.9325204 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 1.34+0.96i -Dipoles/lambda: 20.0622 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.593744972 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:338.8321811+417.9588961i -x_0 = E_inc -RE_000 = 4.7207318078E-01 -RE_001 = 4.2806526185E-01 + progress = 0.093223 -RE_002 = 1.4855902469E-01 + progress = 0.652952 -RE_003 = 1.0659614491E-01 + progress = 0.282466 -RE_004 = 7.4407611626E-02 + progress = 0.301967 -RE_005 = 7.4907793283E-02 - progress =-0.006722 -RE_006 = 1.7761805920E-02 + progress = 0.762884 -RE_007 = 1.6381980912E-02 + progress = 0.077685 -RE_008 = 1.1602777690E-02 + progress = 0.291735 -RE_009 = 2.8270078510E-03 + progress = 0.756351 -RE_010 = 1.3765214337E-03 + progress = 0.513082 -RE_011 = 6.5705326547E-04 + progress = 0.522671 -RE_012 = 2.1499350129E-04 + progress = 0.672791 -RE_013 = 1.4306600702E-04 + progress = 0.334557 -RE_014 = 6.9829400180E-05 + progress = 0.511908 -RE_015 = 2.5258850648E-05 + progress = 0.638278 -RE_016 = 2.4390012151E-05 + progress = 0.034397 -RE_017 = 8.7284122160E-06 + progress = 0.642132 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 17 -Total number of matrix-vector products: 18 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1163 ---Everything below is processor times-- -Total time: 0.1148 - Initialization time: 0.1004 - init interaction: 0.0000 - init Dmatrix: 0.0026 - FFT setup: 0.0972 - make particle: 0.0001 - Internal fields: 0.0136 - one solution: 0.0136 - matvec products: 0.0124 - incident beam: 0.0004 - init solver: 0.0009 - one iteration: 0.0007 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.24/CrossSec-Y deleted file mode 100644 index f13eb1bd..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.24/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.471115308e-25 -Qext = 1.896282357e-29 -Cabs = 3.179511732e-25 -Qabs = 1.73697831e-29 -Cenh = 3.4711153081E-25 -Crad = 2.9160357592E-26 - -EELS and Cathodoluminescence - -Peels = 5.8950567420E-04 -Pcl = 4.9523552912E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.24/log deleted file mode 100644 index d86c4b32..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.24/log +++ /dev/null @@ -1,84 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.24 -grid 10 -lambda 292.4155623198378 -m 1.39 1.16 ' -lambda: 292.4155623 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 1.39+1.16i -Dipoles/lambda: 19.4944 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.640164729 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:439.8793691+456.1256492i -x_0 = E_inc -RE_000 = 5.6112102840E-01 -RE_001 = 5.3283327169E-01 + progress = 0.050413 -RE_002 = 2.2308149355E-01 + progress = 0.581330 -RE_003 = 1.6740985344E-01 + progress = 0.249557 -RE_004 = 1.2669186422E-01 + progress = 0.243223 -RE_005 = 1.2615715552E-01 + progress = 0.004221 -RE_006 = 4.3037322383E-02 + progress = 0.658859 -RE_007 = 4.0636400148E-02 + progress = 0.055787 -RE_008 = 3.6195983948E-02 + progress = 0.109272 -RE_009 = 1.0332020127E-02 + progress = 0.714553 -RE_010 = 5.7142081236E-03 + progress = 0.446942 -RE_011 = 3.0319127880E-03 + progress = 0.469408 -RE_012 = 1.2878256299E-03 + progress = 0.575243 -RE_013 = 8.4774498890E-04 + progress = 0.341724 -RE_014 = 4.3663133256E-04 + progress = 0.484950 -RE_015 = 2.9073281373E-04 + progress = 0.334146 -RE_016 = 2.8573576448E-04 + progress = 0.017188 -RE_017 = 8.3073243705E-05 + progress = 0.709266 -RE_018 = 8.4422524850E-05 - progress =-0.016242 -RE_019 = 6.0174007757E-05 + progress = 0.287228 -RE_020 = 1.9569007682E-05 + progress = 0.674793 -RE_021 = 7.5689490697E-06 + progress = 0.613218 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 21 -Total number of matrix-vector products: 22 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1354 ---Everything below is processor times-- -Total time: 0.1318 - Initialization time: 0.1126 - init interaction: 0.0000 - init Dmatrix: 0.0026 - FFT setup: 0.1093 - make particle: 0.0001 - Internal fields: 0.0185 - one solution: 0.0185 - matvec products: 0.0165 - incident beam: 0.0005 - init solver: 0.0009 - one iteration: 0.0007 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.36/CrossSec-Y deleted file mode 100644 index 988340a2..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.36/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.461645826e-25 -Qext = 1.891109146e-29 -Cabs = 3.155526648e-25 -Qabs = 1.723875175e-29 -Cenh = 3.4616458264E-25 -Crad = 3.0611917860E-26 - -EELS and Cathodoluminescence - -Peels = 5.7171679140E-04 -Pcl = 5.0557880082E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.36/log deleted file mode 100644 index 8320c976..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.36/log +++ /dev/null @@ -1,87 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.36 -grid 10 -lambda 284.36742757709 -m 1.41 1.26 ' -lambda: 284.3674276 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 1.41+1.26i -Dipoles/lambda: 18.9578 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.686584485 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:490.1615959+467.089719i -x_0 = E_inc -RE_000 = 6.0472607644E-01 -RE_001 = 5.9024216881E-01 + progress = 0.023951 -RE_002 = 2.6708310313E-01 + progress = 0.547503 -RE_003 = 2.0231477700E-01 + progress = 0.242503 -RE_004 = 1.5919614107E-01 + progress = 0.213126 -RE_005 = 1.5172980248E-01 + progress = 0.046900 -RE_006 = 6.1734012608E-02 + progress = 0.593132 -RE_007 = 5.7620652090E-02 + progress = 0.066630 -RE_008 = 5.4855920323E-02 + progress = 0.047982 -RE_009 = 1.7950839105E-02 + progress = 0.672764 -RE_010 = 1.0827104827E-02 + progress = 0.396847 -RE_011 = 5.8230684885E-03 + progress = 0.462177 -RE_012 = 3.0403998344E-03 + progress = 0.477870 -RE_013 = 1.8533817957E-03 + progress = 0.390415 -RE_014 = 9.5111918998E-04 + progress = 0.486820 -RE_015 = 8.2641728777E-04 + progress = 0.131111 -RE_016 = 8.0154001605E-04 + progress = 0.030103 -RE_017 = 2.1651508147E-04 + progress = 0.729876 -RE_018 = 2.3077832362E-04 - progress =-0.065876 -RE_019 = 2.3160358256E-04 - progress =-0.003576 -RE_020 = 6.4476451890E-05 + progress = 0.721609 -RE_021 = 2.9098849597E-05 + progress = 0.548690 -RE_022 = 2.3443342759E-05 + progress = 0.194355 -RE_023 = 1.5935518650E-05 + progress = 0.320254 -RE_024 = 4.6551446215E-06 + progress = 0.707876 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 24 -Total number of matrix-vector products: 25 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1473 ---Everything below is processor times-- -Total time: 0.1453 - Initialization time: 0.1267 - init interaction: 0.0000 - init Dmatrix: 0.0026 - FFT setup: 0.1234 - make particle: 0.0001 - Internal fields: 0.0182 - one solution: 0.0182 - matvec products: 0.0167 - incident beam: 0.0005 - init solver: 0.0008 - one iteration: 0.0004 - matvec products: 0.0004 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.49/CrossSec-Y deleted file mode 100644 index 628c4b94..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.49/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.408311433e-25 -Qext = 1.861972382e-29 -Cabs = 3.102655442e-25 -Qabs = 1.694991452e-29 -Cenh = 3.4083114327E-25 -Crad = 3.0565599086E-26 - -EELS and Cathodoluminescence - -Peels = 5.4661020526E-04 -Pcl = 4.9019782141E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.49/log deleted file mode 100644 index 8f814ee0..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.49/log +++ /dev/null @@ -1,88 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.49 -grid 10 -lambda 276.1340722129426 -m 1.41 1.33 ' -lambda: 276.1340722 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 1.41+1.33i -Dipoles/lambda: 18.4089 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.736872554 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:523.2757765+477.3532934i -x_0 = E_inc -RE_000 = 6.3813202112E-01 -RE_001 = 6.3686419387E-01 + progress = 0.001987 -RE_002 = 3.0393783630E-01 + progress = 0.522759 -RE_003 = 2.2956061723E-01 + progress = 0.244712 -RE_004 = 1.8655382120E-01 + progress = 0.187344 -RE_005 = 1.6924710200E-01 + progress = 0.092771 -RE_006 = 7.7746787583E-02 + progress = 0.540631 -RE_007 = 6.9605910995E-02 + progress = 0.104710 -RE_008 = 6.8385258810E-02 + progress = 0.017537 -RE_009 = 2.6117429641E-02 + progress = 0.618084 -RE_010 = 1.6958760389E-02 + progress = 0.350673 -RE_011 = 9.2087246353E-03 + progress = 0.456993 -RE_012 = 5.8660850640E-03 + progress = 0.362986 -RE_013 = 3.1298137976E-03 + progress = 0.466456 -RE_014 = 1.6214454043E-03 + progress = 0.481936 -RE_015 = 1.4029914531E-03 + progress = 0.134728 -RE_016 = 1.3064946042E-03 + progress = 0.068779 -RE_017 = 4.5126012320E-04 + progress = 0.654602 -RE_018 = 4.0613940521E-04 + progress = 0.099988 -RE_019 = 3.7052624601E-04 + progress = 0.087687 -RE_020 = 1.5751329175E-04 + progress = 0.574893 -RE_021 = 9.3270969492E-05 + progress = 0.407853 -RE_022 = 9.3530207115E-05 - progress =-0.002779 -RE_023 = 6.3280941438E-05 + progress = 0.323417 -RE_024 = 1.2667335653E-05 + progress = 0.799824 -RE_025 = 8.2833147661E-06 + progress = 0.346089 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 25 -Total number of matrix-vector products: 26 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1461 ---Everything below is processor times-- -Total time: 0.1438 - Initialization time: 0.1239 - init interaction: 0.0000 - init Dmatrix: 0.0027 - FFT setup: 0.1206 - make particle: 0.0001 - Internal fields: 0.0192 - one solution: 0.0192 - matvec products: 0.0176 - incident beam: 0.0005 - init solver: 0.0009 - one iteration: 0.0007 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.61/CrossSec-Y deleted file mode 100644 index c3644120..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.61/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.374937307e-25 -Qext = 1.843739981e-29 -Cabs = 3.078568511e-25 -Qabs = 1.681832678e-29 -Cenh = 3.3749373073E-25 -Crad = 2.9636879656E-26 - -EELS and Cathodoluminescence - -Peels = 5.2716866743E-04 -Pcl = 4.6293109865E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.61/log deleted file mode 100644 index edb35288..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.61/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.61 -grid 10 -lambda 268.9462004850569 -m 1.38 1.37 ' -lambda: 268.9462005 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 1.38+1.37i -Dipoles/lambda: 17.9297 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.783292311 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:539.4929607+496.5054811i -x_0 = E_inc -RE_000 = 6.6554694938E-01 -RE_001 = 6.7564987329E-01 - progress =-0.015180 -RE_002 = 3.3407847598E-01 + progress = 0.505545 -RE_003 = 2.4949313909E-01 + progress = 0.253190 -RE_004 = 2.0832022102E-01 + progress = 0.165026 -RE_005 = 1.8098518443E-01 + progress = 0.131216 -RE_006 = 8.9914397447E-02 + progress = 0.503195 -RE_007 = 7.4770779523E-02 + progress = 0.168423 -RE_008 = 7.2750935509E-02 + progress = 0.027014 -RE_009 = 3.2809807056E-02 + progress = 0.549012 -RE_010 = 2.2772996955E-02 + progress = 0.305909 -RE_011 = 1.2821912139E-02 + progress = 0.436969 -RE_012 = 9.4604783877E-03 + progress = 0.262163 -RE_013 = 4.2363810544E-03 + progress = 0.552202 -RE_014 = 2.2673602049E-03 + progress = 0.464788 -RE_015 = 1.8196911596E-03 + progress = 0.197441 -RE_016 = 1.5580467576E-03 + progress = 0.143785 -RE_017 = 9.6547440137E-04 + progress = 0.380330 -RE_018 = 5.7992556560E-04 + progress = 0.399336 -RE_019 = 4.7390696306E-04 + progress = 0.182814 -RE_020 = 3.0389429325E-04 + progress = 0.358747 -RE_021 = 2.8425990439E-04 + progress = 0.064609 -RE_022 = 8.3108357866E-05 + progress = 0.707632 -RE_023 = 6.7053457656E-05 + progress = 0.193180 -RE_024 = 2.2315620510E-05 + progress = 0.667197 -RE_025 = 1.6192792953E-05 + progress = 0.274374 -RE_026 = 1.6740826233E-05 - progress =-0.033844 -RE_027 = 9.1055195801E-06 + progress = 0.456089 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1487 ---Everything below is processor times-- -Total time: 0.1465 - Initialization time: 0.1224 - init interaction: 0.0000 - init Dmatrix: 0.0026 - FFT setup: 0.1191 - make particle: 0.0001 - Internal fields: 0.0234 - one solution: 0.0234 - matvec products: 0.0212 - incident beam: 0.0005 - init solver: 0.0009 - one iteration: 0.0007 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.74/CrossSec-Y deleted file mode 100644 index bb67fec9..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.306605584e-25 -Qext = 1.806410123e-29 -Cabs = 3.026063021e-25 -Qabs = 1.653148746e-29 -Cenh = 3.3066055839E-25 -Crad = 2.8054256248E-26 - -EELS and Cathodoluminescence - -Peels = 5.0232970250E-04 -Pcl = 4.2619193120E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.74/log deleted file mode 100644 index a89c3ad1..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.74/log +++ /dev/null @@ -1,91 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.74 -grid 10 -lambda 261.57003886837816 -m 1.35 1.39 ' -lambda: 261.5700389 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 1.35+1.39i -Dipoles/lambda: 17.438 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.83358038 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:546.9582058+513.7220388i -x_0 = E_inc -RE_000 = 6.8639610953E-01 -RE_001 = 7.0517108231E-01 - progress =-0.027353 -RE_002 = 3.5843143457E-01 + progress = 0.491710 -RE_003 = 2.6408969640E-01 + progress = 0.263207 -RE_004 = 2.2666149938E-01 + progress = 0.141725 -RE_005 = 1.8972393816E-01 + progress = 0.162964 -RE_006 = 9.9880413360E-02 + progress = 0.473549 -RE_007 = 7.3960359882E-02 + progress = 0.259511 -RE_008 = 6.7691226849E-02 + progress = 0.084763 -RE_009 = 3.7992734435E-02 + progress = 0.438735 -RE_010 = 2.8546235347E-02 + progress = 0.248640 -RE_011 = 1.6873651434E-02 + progress = 0.408901 -RE_012 = 1.3923525719E-02 + progress = 0.174836 -RE_013 = 5.0990352108E-03 + progress = 0.633783 -RE_014 = 2.8818410523E-03 + progress = 0.434826 -RE_015 = 2.1063810878E-03 + progress = 0.269085 -RE_016 = 1.5868147662E-03 + progress = 0.246663 -RE_017 = 1.5606014763E-03 + progress = 0.016519 -RE_018 = 7.4181727164E-04 + progress = 0.524659 -RE_019 = 6.5987946944E-04 + progress = 0.110456 -RE_020 = 4.8018364537E-04 + progress = 0.272316 -RE_021 = 4.3635951735E-04 + progress = 0.091265 -RE_022 = 9.9918674708E-05 + progress = 0.771018 -RE_023 = 7.6166544919E-05 + progress = 0.237715 -RE_024 = 3.0862848674E-05 + progress = 0.594798 -RE_025 = 2.3056928562E-05 + progress = 0.252923 -RE_026 = 2.3571399981E-05 - progress =-0.022313 -RE_027 = 1.2629620265E-05 + progress = 0.464197 -RE_028 = 6.7305351226E-06 + progress = 0.467083 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 28 -Total number of matrix-vector products: 29 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1346 ---Everything below is processor times-- -Total time: 0.1272 - Initialization time: 0.1046 - init interaction: 0.0000 - init Dmatrix: 0.0027 - FFT setup: 0.1012 - make particle: 0.0001 - Internal fields: 0.0219 - one solution: 0.0219 - matvec products: 0.0202 - incident beam: 0.0005 - init solver: 0.0008 - one iteration: 0.0007 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.86/CrossSec-Y deleted file mode 100644 index 5945d4e5..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.86/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.21262887e-25 -Qext = 1.755070318e-29 -Cabs = 2.950027979e-25 -Qabs = 1.611610538e-29 -Cenh = 3.2126288698E-25 -Crad = 2.6260089045E-26 - -EELS and Cathodoluminescence - -Peels = 4.7600234681E-04 -Pcl = 3.8908521710E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.86/log deleted file mode 100644 index aca938b5..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.86/log +++ /dev/null @@ -1,91 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.86 -grid 10 -lambda 255.11151939014658 -m 1.33 1.39 ' -lambda: 255.1115194 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 1.33+1.39i -Dipoles/lambda: 17.0074 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.880000137 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:545.2376584+524.3436589i -x_0 = E_inc -RE_000 = 6.9659744440E-01 -RE_001 = 7.1892367333E-01 - progress =-0.032050 -RE_002 = 3.7192144607E-01 + progress = 0.482669 -RE_003 = 2.7087341165E-01 + progress = 0.271692 -RE_004 = 2.3822945657E-01 + progress = 0.120514 -RE_005 = 1.9420894858E-01 + progress = 0.184782 -RE_006 = 1.0549480929E-01 + progress = 0.456797 -RE_007 = 7.0573488779E-02 + progress = 0.331024 -RE_008 = 5.9962143981E-02 + progress = 0.150359 -RE_009 = 3.9771854849E-02 + progress = 0.336717 -RE_010 = 3.2053044165E-02 + progress = 0.194077 -RE_011 = 1.8029756293E-02 + progress = 0.437503 -RE_012 = 1.5788694725E-02 + progress = 0.124298 -RE_013 = 5.4467862950E-03 + progress = 0.655020 -RE_014 = 3.2603199870E-03 + progress = 0.401423 -RE_015 = 2.1730302829E-03 + progress = 0.333492 -RE_016 = 1.4880502495E-03 + progress = 0.315219 -RE_017 = 1.2438045830E-03 + progress = 0.164138 -RE_018 = 9.3451509254E-04 + progress = 0.248664 -RE_019 = 8.6296850523E-04 + progress = 0.076560 -RE_020 = 5.2175932194E-04 + progress = 0.395390 -RE_021 = 3.6645658020E-04 + progress = 0.297652 -RE_022 = 9.2823243212E-05 + progress = 0.746701 -RE_023 = 6.1903398681E-05 + progress = 0.333105 -RE_024 = 3.0594471597E-05 + progress = 0.505771 -RE_025 = 2.4278839133E-05 + progress = 0.206431 -RE_026 = 2.1766812815E-05 + progress = 0.103466 -RE_027 = 1.2292218161E-05 + progress = 0.435277 -RE_028 = 7.7484459700E-06 + progress = 0.369646 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 28 -Total number of matrix-vector products: 29 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1565 ---Everything below is processor times-- -Total time: 0.1490 - Initialization time: 0.1250 - init interaction: 0.0000 - init Dmatrix: 0.0028 - FFT setup: 0.1211 - make particle: 0.0001 - Internal fields: 0.0232 - one solution: 0.0232 - matvec products: 0.0211 - incident beam: 0.0005 - init solver: 0.0008 - one iteration: 0.0007 - matvec products: 0.0006 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.98/CrossSec-Y deleted file mode 100644 index 05a0e09f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.98/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.121917971e-25 -Qext = 1.705514639e-29 -Cabs = 2.875870596e-25 -Qabs = 1.571098102e-29 -Cenh = 3.1219179715E-25 -Crad = 2.4604737528E-26 - -EELS and Cathodoluminescence - -Peels = 4.5141600235E-04 -Pcl = 3.5577399390E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/4.98/log deleted file mode 100644 index 1f38e420..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/4.98/log +++ /dev/null @@ -1,91 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/4.98 -grid 10 -lambda 248.96425386267316 -m 1.31 1.39 ' -lambda: 248.9642539 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 1.31+1.39i -Dipoles/lambda: 16.5976 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.926419893 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:543.5067362+535.277568i -x_0 = E_inc -RE_000 = 7.0696845775E-01 -RE_001 = 7.2959428563E-01 - progress =-0.032004 -RE_002 = 3.8513018488E-01 + progress = 0.472131 -RE_003 = 2.7799912057E-01 + progress = 0.278168 -RE_004 = 2.5083967801E-01 + progress = 0.097696 -RE_005 = 2.0057341292E-01 + progress = 0.200392 -RE_006 = 1.1134823756E-01 + progress = 0.444850 -RE_007 = 7.0818187802E-02 + progress = 0.363994 -RE_008 = 5.6974999368E-02 + progress = 0.195475 -RE_009 = 4.1087346491E-02 + progress = 0.278853 -RE_010 = 3.4565658893E-02 + progress = 0.158727 -RE_011 = 1.6855136013E-02 + progress = 0.512373 -RE_012 = 1.5169638489E-02 + progress = 0.099999 -RE_013 = 5.8757343764E-03 + progress = 0.612665 -RE_014 = 3.6958118342E-03 + progress = 0.371004 -RE_015 = 2.2645845732E-03 + progress = 0.387257 -RE_016 = 1.5098282975E-03 + progress = 0.333287 -RE_017 = 1.1386793664E-03 + progress = 0.245822 -RE_018 = 7.8268024336E-04 + progress = 0.312642 -RE_019 = 6.0228246569E-04 + progress = 0.230487 -RE_020 = 4.4739909283E-04 + progress = 0.257161 -RE_021 = 3.4018793490E-04 + progress = 0.239632 -RE_022 = 1.0057206931E-04 + progress = 0.704363 -RE_023 = 6.0029004102E-05 + progress = 0.403125 -RE_024 = 3.3699918456E-05 + progress = 0.438606 -RE_025 = 2.6955485865E-05 + progress = 0.200132 -RE_026 = 2.0300106446E-05 + progress = 0.246903 -RE_027 = 1.1049350708E-05 + progress = 0.455700 -RE_028 = 8.0987876910E-06 + progress = 0.267035 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 28 -Total number of matrix-vector products: 29 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1466 ---Everything below is processor times-- -Total time: 0.1379 - Initialization time: 0.1141 - init interaction: 0.0000 - init Dmatrix: 0.0026 - FFT setup: 0.1108 - make particle: 0.0001 - Internal fields: 0.0231 - one solution: 0.0231 - matvec products: 0.0210 - incident beam: 0.0004 - init solver: 0.0005 - one iteration: 0.0007 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/10/5.11/CrossSec-Y deleted file mode 100644 index e3e9b95d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/5.11/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.997013346e-25 -Qext = 1.637278808e-29 -Cabs = 2.769456559e-25 -Qabs = 1.512963744e-29 -Cenh = 2.9970133463E-25 -Crad = 2.2755678759E-26 - -EELS and Cathodoluminescence - -Peels = 4.2233063190E-04 -Pcl = 3.2066657967E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/10/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/10/5.11/log deleted file mode 100644 index 12c9f669..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/10/5.11/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/10/5.11 -grid 10 -lambda 242.63052529082435 -m 1.3 1.38 ' -lambda: 242.6305253 -shape: sphere; diameter:150 -box dimensions: 10x10x10 -refractive index: 1.3+1.38i -Dipoles/lambda: 16.1754 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 552 -Volume-equivalent size parameter: 1.976707963 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 20x20x20 -Memory usage for MatVec matrices: 0.3 MB -Total memory usage: 0.6 MB - -here we go, calc Y - -CoupleConstant:537.0093389+539.9533306i -x_0 = E_inc -RE_000 = 7.1041832182E-01 -RE_001 = 7.2813629350E-01 - progress =-0.024940 -RE_002 = 3.9152479904E-01 + progress = 0.462292 -RE_003 = 2.8111693358E-01 + progress = 0.281995 -RE_004 = 2.6065083813E-01 + progress = 0.072803 -RE_005 = 2.0490983503E-01 + progress = 0.213853 -RE_006 = 1.1406138879E-01 + progress = 0.443358 -RE_007 = 7.2356127252E-02 + progress = 0.365639 -RE_008 = 5.6197076105E-02 + progress = 0.223327 -RE_009 = 4.1470592326E-02 + progress = 0.262051 -RE_010 = 3.5023061394E-02 + progress = 0.155472 -RE_011 = 1.5128775498E-02 + progress = 0.568034 -RE_012 = 1.4274343748E-02 + progress = 0.056477 -RE_013 = 6.2034033218E-03 + progress = 0.565416 -RE_014 = 3.9739787594E-03 + progress = 0.359387 -RE_015 = 2.2695160945E-03 + progress = 0.428906 -RE_016 = 1.5356420133E-03 + progress = 0.323361 -RE_017 = 1.1050680389E-03 + progress = 0.280387 -RE_018 = 6.9609031615E-04 + progress = 0.370093 -RE_019 = 4.6339543383E-04 + progress = 0.334288 -RE_020 = 2.8664424915E-04 + progress = 0.381426 -RE_021 = 2.3937324294E-04 + progress = 0.164912 -RE_022 = 1.0678332612E-04 + progress = 0.553905 -RE_023 = 6.2438347401E-05 + progress = 0.415280 -RE_024 = 4.4697445667E-05 + progress = 0.284135 -RE_025 = 2.9327862225E-05 + progress = 0.343858 -RE_026 = 1.7288253758E-05 + progress = 0.410518 -RE_027 = 8.6933126492E-06 + progress = 0.497155 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1555 ---Everything below is processor times-- -Total time: 0.1504 - Initialization time: 0.1282 - init interaction: 0.0000 - init Dmatrix: 0.0027 - FFT setup: 0.1249 - make particle: 0.0001 - Internal fields: 0.0215 - one solution: 0.0215 - matvec products: 0.0198 - incident beam: 0.0005 - init solver: 0.0008 - one iteration: 0.0008 - matvec products: 0.0007 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.0/CrossSec-Y deleted file mode 100644 index bd89881f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.0/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 9.523272054e-25 -Qext = 5.182451955e-29 -Cabs = 6.4364128e-25 -Qabs = 3.502619678e-29 -Cenh = 9.5232720537E-25 -Crad = 3.0868592537E-25 - -EELS and Cathodoluminescence - -Peels = 2.2858605987E-03 -Pcl = 7.4093545811E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.0/log deleted file mode 100644 index 19fdcbbf..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.0/log +++ /dev/null @@ -1,836 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.0 -grid 11 -lambda 413.2806614120375 -m 0.05 2.28 ' -lambda: 413.2806614 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 0.05+2.28i -Dipoles/lambda: 30.3072 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.162747197 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:1170.717726+40.33407235i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 7.4816131547E-01 + progress = 0.251839 -RE_002 = 7.2304985883E-01 + progress = 0.033564 -RE_003 = 7.3265286435E-01 - progress =-0.013281 -RE_004 = 7.3768934633E-01 - progress =-0.006874 -RE_005 = 7.1354819470E-01 + progress = 0.032725 -RE_006 = 6.7462833601E-01 + progress = 0.054544 -RE_007 = 6.0059969730E-01 + progress = 0.109732 -RE_008 = 5.1939837051E-01 + progress = 0.135200 -RE_009 = 5.0000612991E-01 + progress = 0.037336 -RE_010 = 4.5837978087E-01 + progress = 0.083252 -RE_011 = 4.1145037008E-01 + progress = 0.102381 -RE_012 = 3.7103135569E-01 + progress = 0.098235 -RE_013 = 3.6674811179E-01 + progress = 0.011544 -RE_014 = 3.3460641603E-01 + progress = 0.087640 -RE_015 = 3.3084341536E-01 + progress = 0.011246 -RE_016 = 3.2281694154E-01 + progress = 0.024261 -RE_017 = 3.2281037241E-01 + progress = 0.000020 -RE_018 = 3.1880897627E-01 + progress = 0.012396 -RE_019 = 3.1611373034E-01 + progress = 0.008454 -RE_020 = 3.0351039506E-01 + progress = 0.039870 -RE_021 = 3.0056150847E-01 + progress = 0.009716 -RE_022 = 2.9422906772E-01 + progress = 0.021069 -RE_023 = 2.9495284264E-01 - progress =-0.002460 -RE_024 = 2.9304145765E-01 + progress = 0.006480 -RE_025 = 2.8932035257E-01 + progress = 0.012698 -RE_026 = 2.8427216143E-01 + progress = 0.017448 -RE_027 = 2.7786381816E-01 + progress = 0.022543 -RE_028 = 2.6036021145E-01 + progress = 0.062993 -RE_029 = 2.5599259887E-01 + progress = 0.016775 -RE_030 = 2.5828917663E-01 - progress =-0.008971 -RE_031 = 2.6089202871E-01 - progress =-0.010077 -RE_032 = 2.5283409651E-01 + progress = 0.030886 -RE_033 = 2.5014880451E-01 + progress = 0.010621 -RE_034 = 2.4903522638E-01 + progress = 0.004452 -RE_035 = 2.4805744614E-01 + progress = 0.003926 -RE_036 = 2.3550457271E-01 + progress = 0.050605 -RE_037 = 2.2685626583E-01 + progress = 0.036722 -RE_038 = 2.2424421950E-01 + progress = 0.011514 -RE_039 = 2.2165714001E-01 + progress = 0.011537 -RE_040 = 2.1522553252E-01 + progress = 0.029016 -RE_041 = 2.1471962864E-01 + progress = 0.002351 -RE_042 = 2.0773151071E-01 + progress = 0.032545 -RE_043 = 2.0556459517E-01 + progress = 0.010431 -RE_044 = 2.0038765233E-01 + progress = 0.025184 -RE_045 = 1.9965763033E-01 + progress = 0.003643 -RE_046 = 1.9818737012E-01 + progress = 0.007364 -RE_047 = 1.9602251657E-01 + progress = 0.010923 -RE_048 = 1.9222050926E-01 + progress = 0.019396 -RE_049 = 1.9244007436E-01 - progress =-0.001142 -RE_050 = 1.9308290249E-01 - progress =-0.003340 -RE_051 = 1.9174166519E-01 + progress = 0.006946 -RE_052 = 1.9113854264E-01 + progress = 0.003145 -RE_053 = 1.8931969535E-01 + progress = 0.009516 -RE_054 = 1.8726227417E-01 + progress = 0.010867 -RE_055 = 1.8609420908E-01 + progress = 0.006238 -RE_056 = 1.8527821137E-01 + progress = 0.004385 -RE_057 = 1.8218036661E-01 + progress = 0.016720 -RE_058 = 1.7995284980E-01 + progress = 0.012227 -RE_059 = 1.7825171615E-01 + progress = 0.009453 -RE_060 = 1.7939532834E-01 - progress =-0.006416 -RE_061 = 1.7887581641E-01 -+ progress = 0.002896 -RE_062 = 1.7872565775E-01 -+ progress = 0.000839 -RE_063 = 1.7412654336E-01 + progress = 0.025733 -RE_064 = 1.7103056291E-01 + progress = 0.017780 -RE_065 = 1.6886281442E-01 + progress = 0.012675 -RE_066 = 1.6885640443E-01 + progress = 0.000038 -RE_067 = 1.6860428342E-01 + progress = 0.001493 -RE_068 = 1.6791573540E-01 + progress = 0.004084 -RE_069 = 1.6052452444E-01 + progress = 0.044017 -RE_070 = 1.5615493686E-01 + progress = 0.027221 -RE_071 = 1.5479025889E-01 + progress = 0.008739 -RE_072 = 1.5320539313E-01 + progress = 0.010239 -RE_073 = 1.5227525238E-01 + progress = 0.006071 -RE_074 = 1.5206689843E-01 + progress = 0.001368 -RE_075 = 1.5167575927E-01 + progress = 0.002572 -RE_076 = 1.5055578120E-01 + progress = 0.007384 -RE_077 = 1.4999929169E-01 + progress = 0.003696 -RE_078 = 1.4850311603E-01 + progress = 0.009975 -RE_079 = 1.4921565563E-01 - progress =-0.004798 -RE_080 = 1.5024634610E-01 - progress =-0.006907 -RE_081 = 1.4862413032E-01 -+ progress = 0.010797 -RE_082 = 1.4777756549E-01 + progress = 0.005696 -RE_083 = 1.4985180774E-01 - progress =-0.014036 -RE_084 = 1.5297375322E-01 - progress =-0.020834 -RE_085 = 1.5406268521E-01 - progress =-0.007118 -RE_086 = 1.5568724293E-01 - progress =-0.010545 -RE_087 = 1.5857916913E-01 - progress =-0.018575 -RE_088 = 1.6019640077E-01 - progress =-0.010198 -RE_089 = 1.5963829901E-01 -+ progress = 0.003484 -RE_090 = 1.5623073541E-01 -+ progress = 0.021346 -RE_091 = 1.5600709409E-01 -+ progress = 0.001431 -RE_092 = 1.5385868974E-01 -+ progress = 0.013771 -RE_093 = 1.5372805417E-01 -+ progress = 0.000849 -RE_094 = 1.5315516818E-01 -+ progress = 0.003727 -RE_095 = 1.5332450021E-01 - progress =-0.001106 -RE_096 = 1.5366739424E-01 - progress =-0.002236 -RE_097 = 1.5350328964E-01 -+ progress = 0.001068 -RE_098 = 1.5398271415E-01 - progress =-0.003123 -RE_099 = 1.5372486458E-01 -+ progress = 0.001675 -RE_100 = 1.5301336095E-01 -+ progress = 0.004628 -RE_101 = 1.4907524923E-01 -+ progress = 0.025737 -RE_102 = 1.4779209966E-01 -+ progress = 0.008607 -RE_103 = 1.4535938966E-01 + progress = 0.016460 -RE_104 = 1.4053247041E-01 + progress = 0.033207 -RE_105 = 1.3347457905E-01 + progress = 0.050222 -RE_106 = 1.3249650901E-01 + progress = 0.007328 -RE_107 = 1.2738104634E-01 + progress = 0.038608 -RE_108 = 1.2632957154E-01 + progress = 0.008255 -RE_109 = 1.2534882603E-01 + progress = 0.007763 -RE_110 = 1.2442232192E-01 + progress = 0.007391 -RE_111 = 1.2402929670E-01 + progress = 0.003159 -RE_112 = 1.2394377556E-01 + progress = 0.000690 -RE_113 = 1.2345003322E-01 + progress = 0.003984 -RE_114 = 1.2332032280E-01 + progress = 0.001051 -RE_115 = 1.2324756481E-01 + progress = 0.000590 -RE_116 = 1.2325620707E-01 - progress =-0.000070 -RE_117 = 1.2308123259E-01 + progress = 0.001420 -RE_118 = 1.2307177959E-01 + progress = 0.000077 -RE_119 = 1.2306617437E-01 + progress = 0.000046 -RE_120 = 1.2208362276E-01 + progress = 0.007984 -RE_121 = 1.2183311283E-01 + progress = 0.002052 -RE_122 = 1.1982537128E-01 + progress = 0.016479 -RE_123 = 1.1854979314E-01 + progress = 0.010645 -RE_124 = 1.1684969401E-01 + progress = 0.014341 -RE_125 = 1.1586266528E-01 + progress = 0.008447 -RE_126 = 1.1515834911E-01 + progress = 0.006079 -RE_127 = 1.1511823878E-01 + progress = 0.000348 -RE_128 = 1.1493615934E-01 + progress = 0.001582 -RE_129 = 1.1491918658E-01 + progress = 0.000148 -RE_130 = 1.1466666585E-01 + progress = 0.002197 -RE_131 = 1.1443037521E-01 + progress = 0.002061 -RE_132 = 1.1422234194E-01 + progress = 0.001818 -RE_133 = 1.1399248004E-01 + progress = 0.002012 -RE_134 = 1.1383911350E-01 + progress = 0.001345 -RE_135 = 1.1066908454E-01 + progress = 0.027847 -RE_136 = 1.1010574006E-01 + progress = 0.005090 -RE_137 = 1.0550496438E-01 + progress = 0.041785 -RE_138 = 1.0367674646E-01 + progress = 0.017328 -RE_139 = 1.0001352898E-01 + progress = 0.035333 -RE_140 = 1.0006269288E-01 - progress =-0.000492 -RE_141 = 9.9688083293E-02 + progress = 0.003744 -RE_142 = 9.5931341567E-02 + progress = 0.037685 -RE_143 = 9.3241669580E-02 + progress = 0.028037 -RE_144 = 8.8853849823E-02 + progress = 0.047059 -RE_145 = 8.6906055826E-02 + progress = 0.021921 -RE_146 = 8.6726219013E-02 + progress = 0.002069 -RE_147 = 8.4131809209E-02 + progress = 0.029915 -RE_148 = 8.4184579242E-02 - progress =-0.000627 -RE_149 = 8.4101238275E-02 + progress = 0.000990 -RE_150 = 8.3587781183E-02 + progress = 0.006105 -RE_151 = 8.3190895723E-02 + progress = 0.004748 -RE_152 = 8.3360276012E-02 - progress =-0.002036 -RE_153 = 8.3642173777E-02 - progress =-0.003382 -RE_154 = 8.3556630353E-02 -+ progress = 0.001023 -RE_155 = 8.3640747691E-02 - progress =-0.001007 -RE_156 = 8.3761127512E-02 - progress =-0.001439 -RE_157 = 8.4087234621E-02 - progress =-0.003893 -RE_158 = 8.4210574685E-02 - progress =-0.001467 -RE_159 = 8.4448517490E-02 - progress =-0.002826 -RE_160 = 8.4908472799E-02 - progress =-0.005447 -RE_161 = 8.5153630690E-02 - progress =-0.002887 -RE_162 = 8.5580085265E-02 - progress =-0.005008 -RE_163 = 8.5605582086E-02 - progress =-0.000298 -RE_164 = 8.6167535987E-02 - progress =-0.006564 -RE_165 = 8.6286929641E-02 - progress =-0.001386 -RE_166 = 8.6368404528E-02 - progress =-0.000944 -RE_167 = 8.6479089503E-02 - progress =-0.001282 -RE_168 = 8.6639793810E-02 - progress =-0.001858 -RE_169 = 8.6805456111E-02 - progress =-0.001912 -RE_170 = 8.6755246400E-02 -+ progress = 0.000578 -RE_171 = 8.6604696071E-02 -+ progress = 0.001735 -RE_172 = 8.6611164557E-02 - progress =-0.000075 -RE_173 = 8.6269642726E-02 -+ progress = 0.003943 -RE_174 = 8.5799210444E-02 -+ progress = 0.005453 -RE_175 = 8.5790985823E-02 -+ progress = 0.000096 -RE_176 = 8.5718819723E-02 -+ progress = 0.000841 -RE_177 = 8.5642936187E-02 -+ progress = 0.000885 -RE_178 = 8.5645054364E-02 - progress =-0.000025 -RE_179 = 8.5081693501E-02 -+ progress = 0.006578 -RE_180 = 8.3248338146E-02 -+ progress = 0.021548 -RE_181 = 7.9726265170E-02 + progress = 0.042308 -RE_182 = 7.7692422473E-02 + progress = 0.025510 -RE_183 = 7.6995037600E-02 + progress = 0.008976 -RE_184 = 7.1174124165E-02 + progress = 0.075601 -RE_185 = 7.0070909388E-02 + progress = 0.015500 -RE_186 = 6.9227065609E-02 + progress = 0.012043 -RE_187 = 6.8338994622E-02 + progress = 0.012828 -RE_188 = 6.6926772617E-02 + progress = 0.020665 -RE_189 = 6.5685511671E-02 + progress = 0.018547 -RE_190 = 6.4470167981E-02 + progress = 0.018502 -RE_191 = 6.4569314378E-02 - progress =-0.001538 -RE_192 = 6.1605477931E-02 + progress = 0.045902 -RE_193 = 5.9473545236E-02 + progress = 0.034606 -RE_194 = 5.7764053156E-02 + progress = 0.028744 -RE_195 = 5.7287287852E-02 + progress = 0.008254 -RE_196 = 5.7191437983E-02 + progress = 0.001673 -RE_197 = 5.6393004979E-02 + progress = 0.013961 -RE_198 = 5.6275882539E-02 + progress = 0.002077 -RE_199 = 5.6340309701E-02 - progress =-0.001145 -RE_200 = 5.6601645296E-02 - progress =-0.004639 -RE_201 = 5.6565263344E-02 -+ progress = 0.000643 -RE_202 = 5.6259748808E-02 + progress = 0.005401 -RE_203 = 5.6149525457E-02 + progress = 0.001959 -RE_204 = 5.6000679658E-02 + progress = 0.002651 -RE_205 = 5.1842874824E-02 + progress = 0.074246 -RE_206 = 5.1784763393E-02 + progress = 0.001121 -RE_207 = 4.5672783628E-02 + progress = 0.118027 -RE_208 = 4.4739414893E-02 + progress = 0.020436 -RE_209 = 4.4709545993E-02 + progress = 0.000668 -RE_210 = 4.4601416091E-02 + progress = 0.002418 -RE_211 = 4.4340945925E-02 + progress = 0.005840 -RE_212 = 4.4328756774E-02 + progress = 0.000275 -RE_213 = 4.4200455895E-02 + progress = 0.002894 -RE_214 = 4.4265607548E-02 - progress =-0.001474 -RE_215 = 4.4355126536E-02 - progress =-0.002022 -RE_216 = 4.4394251110E-02 - progress =-0.000882 -RE_217 = 4.4481762601E-02 - progress =-0.001971 -RE_218 = 4.4707654939E-02 - progress =-0.005078 -RE_219 = 4.4972120316E-02 - progress =-0.005915 -RE_220 = 4.5150013496E-02 - progress =-0.003956 -RE_221 = 4.4832650598E-02 -+ progress = 0.007029 -RE_222 = 4.4922076261E-02 - progress =-0.001995 -RE_223 = 4.4938493011E-02 - progress =-0.000365 -RE_224 = 4.4899334177E-02 -+ progress = 0.000871 -RE_225 = 4.4702955773E-02 -+ progress = 0.004374 -RE_226 = 4.4708274452E-02 - progress =-0.000119 -RE_227 = 4.4719365795E-02 - progress =-0.000248 -RE_228 = 4.2238143126E-02 + progress = 0.055484 -RE_229 = 4.1560181391E-02 + progress = 0.016051 -RE_230 = 3.8956873212E-02 + progress = 0.062639 -RE_231 = 3.5888701745E-02 + progress = 0.078758 -RE_232 = 3.4157741460E-02 + progress = 0.048231 -RE_233 = 3.2349820637E-02 + progress = 0.052929 -RE_234 = 2.9443191091E-02 + progress = 0.089850 -RE_235 = 2.9479767733E-02 - progress =-0.001242 -RE_236 = 2.7957868820E-02 + progress = 0.051625 -RE_237 = 2.8081858355E-02 - progress =-0.004435 -RE_238 = 2.7885577182E-02 + progress = 0.006990 -RE_239 = 2.7170881083E-02 + progress = 0.025630 -RE_240 = 2.7214296061E-02 - progress =-0.001598 -RE_241 = 2.5720877710E-02 + progress = 0.054876 -RE_242 = 2.4913383554E-02 + progress = 0.031395 -RE_243 = 2.4222726583E-02 + progress = 0.027722 -RE_244 = 2.3329935163E-02 + progress = 0.036858 -RE_245 = 2.2426354993E-02 + progress = 0.038731 -RE_246 = 2.0786128709E-02 + progress = 0.073138 -RE_247 = 1.8675863108E-02 + progress = 0.101523 -RE_248 = 1.8495773225E-02 + progress = 0.009643 -RE_249 = 1.8493998747E-02 + progress = 0.000096 -RE_250 = 1.8655774453E-02 - progress =-0.008747 -RE_251 = 1.8354532696E-02 + progress = 0.016147 -RE_252 = 1.7830482901E-02 + progress = 0.028552 -RE_253 = 1.7678282248E-02 + progress = 0.008536 -RE_254 = 1.7553739507E-02 + progress = 0.007045 -RE_255 = 1.7326326998E-02 + progress = 0.012955 -RE_256 = 1.7119441235E-02 + progress = 0.011941 -RE_257 = 1.6842837133E-02 + progress = 0.016157 -RE_258 = 1.6859466908E-02 - progress =-0.000987 -RE_259 = 1.6736556099E-02 + progress = 0.007290 -RE_260 = 1.6765586795E-02 - progress =-0.001735 -RE_261 = 1.6712207296E-02 + progress = 0.003184 -RE_262 = 1.6556264230E-02 + progress = 0.009331 -RE_263 = 1.6485593162E-02 + progress = 0.004269 -RE_264 = 1.6346653652E-02 + progress = 0.008428 -RE_265 = 1.6238646493E-02 + progress = 0.006607 -RE_266 = 1.6070162971E-02 + progress = 0.010375 -RE_267 = 1.5882541843E-02 + progress = 0.011675 -RE_268 = 1.5782574670E-02 + progress = 0.006294 -RE_269 = 1.5602988437E-02 + progress = 0.011379 -RE_270 = 1.5596940115E-02 + progress = 0.000388 -RE_271 = 1.5224587541E-02 + progress = 0.023873 -RE_272 = 1.5075863042E-02 + progress = 0.009769 -RE_273 = 1.4948244560E-02 + progress = 0.008465 -RE_274 = 1.4851482497E-02 + progress = 0.006473 -RE_275 = 1.4788562334E-02 + progress = 0.004237 -RE_276 = 1.4598706243E-02 + progress = 0.012838 -RE_277 = 1.4446290944E-02 + progress = 0.010440 -RE_278 = 1.4297192548E-02 + progress = 0.010321 -RE_279 = 1.4225616395E-02 + progress = 0.005006 -RE_280 = 1.3968666259E-02 + progress = 0.018062 -RE_281 = 1.3753051879E-02 + progress = 0.015436 -RE_282 = 1.3720216215E-02 + progress = 0.002388 -RE_283 = 1.3677063714E-02 + progress = 0.003145 -RE_284 = 1.3672422763E-02 + progress = 0.000339 -RE_285 = 1.3656263420E-02 + progress = 0.001182 -RE_286 = 1.3657665754E-02 - progress =-0.000103 -RE_287 = 1.3629415026E-02 + progress = 0.002068 -RE_288 = 1.3585498347E-02 + progress = 0.003222 -RE_289 = 1.3525594174E-02 + progress = 0.004409 -RE_290 = 1.3519016081E-02 + progress = 0.000486 -RE_291 = 1.3520985003E-02 - progress =-0.000146 -RE_292 = 1.3512953383E-02 + progress = 0.000594 -RE_293 = 1.3529166029E-02 - progress =-0.001200 -RE_294 = 1.3553086191E-02 - progress =-0.001768 -RE_295 = 1.3559194384E-02 - progress =-0.000451 -RE_296 = 1.3556435756E-02 -+ progress = 0.000203 -RE_297 = 1.3419190178E-02 + progress = 0.010124 -RE_298 = 1.3298015333E-02 + progress = 0.009030 -RE_299 = 1.3188381187E-02 + progress = 0.008244 -RE_300 = 1.3092418465E-02 + progress = 0.007276 -RE_301 = 1.3003290009E-02 + progress = 0.006808 -RE_302 = 1.2978402501E-02 + progress = 0.001914 -RE_303 = 1.2861797460E-02 + progress = 0.008985 -RE_304 = 1.2759919411E-02 + progress = 0.007921 -RE_305 = 1.2634521560E-02 + progress = 0.009827 -RE_306 = 1.2135987845E-02 + progress = 0.039458 -RE_307 = 1.2034313736E-02 + progress = 0.008378 -RE_308 = 1.1597137520E-02 + progress = 0.036327 -RE_309 = 1.1241654190E-02 + progress = 0.030653 -RE_310 = 1.0990656729E-02 + progress = 0.022327 -RE_311 = 1.0987364291E-02 + progress = 0.000300 -RE_312 = 1.0618819882E-02 + progress = 0.033543 -RE_313 = 1.0240219526E-02 + progress = 0.035654 -RE_314 = 9.9935419435E-03 + progress = 0.024089 -RE_315 = 9.6571109592E-03 + progress = 0.033665 -RE_316 = 9.4787712597E-03 + progress = 0.018467 -RE_317 = 9.4354530066E-03 + progress = 0.004570 -RE_318 = 9.4223061972E-03 + progress = 0.001393 -RE_319 = 9.3952987819E-03 + progress = 0.002866 -RE_320 = 9.3314884266E-03 + progress = 0.006792 -RE_321 = 9.1916316866E-03 + progress = 0.014988 -RE_322 = 9.0242806292E-03 + progress = 0.018207 -RE_323 = 8.9053437159E-03 + progress = 0.013180 -RE_324 = 8.8169304540E-03 + progress = 0.009928 -RE_325 = 8.7504289836E-03 + progress = 0.007542 -RE_326 = 8.7181465948E-03 + progress = 0.003689 -RE_327 = 8.6733748476E-03 + progress = 0.005135 -RE_328 = 8.6906436185E-03 - progress =-0.001991 -RE_329 = 8.7272653528E-03 - progress =-0.004214 -RE_330 = 8.7656122469E-03 - progress =-0.004394 -RE_331 = 8.7739946299E-03 - progress =-0.000956 -RE_332 = 8.6981420447E-03 -+ progress = 0.008645 -RE_333 = 8.6442922551E-03 + progress = 0.006191 -RE_334 = 8.5220961719E-03 + progress = 0.014136 -RE_335 = 8.4155533724E-03 + progress = 0.012502 -RE_336 = 8.3090159166E-03 + progress = 0.012660 -RE_337 = 8.2977768375E-03 + progress = 0.001353 -RE_338 = 8.2871316476E-03 + progress = 0.001283 -RE_339 = 8.2564033031E-03 + progress = 0.003708 -RE_340 = 8.2459678141E-03 + progress = 0.001264 -RE_341 = 8.2139601217E-03 + progress = 0.003882 -RE_342 = 8.1645511043E-03 + progress = 0.006015 -RE_343 = 8.1260905354E-03 + progress = 0.004711 -RE_344 = 7.9866778279E-03 + progress = 0.017156 -RE_345 = 7.8538982063E-03 + progress = 0.016625 -RE_346 = 7.8024564147E-03 + progress = 0.006550 -RE_347 = 7.7731254231E-03 + progress = 0.003759 -RE_348 = 7.6978752550E-03 + progress = 0.009681 -RE_349 = 7.6932353985E-03 + progress = 0.000603 -RE_350 = 7.7086641203E-03 - progress =-0.002005 -RE_351 = 7.6984298011E-03 -+ progress = 0.001328 -RE_352 = 7.6944953392E-03 -+ progress = 0.000511 -RE_353 = 7.6769426383E-03 + progress = 0.002281 -RE_354 = 7.5586547392E-03 + progress = 0.015408 -RE_355 = 7.5556058255E-03 + progress = 0.000403 -RE_356 = 7.2361560365E-03 + progress = 0.042280 -RE_357 = 6.9305265217E-03 + progress = 0.042236 -RE_358 = 6.6490061635E-03 + progress = 0.040620 -RE_359 = 6.4122677147E-03 + progress = 0.035605 -RE_360 = 6.2749206591E-03 + progress = 0.021419 -RE_361 = 6.0927466074E-03 + progress = 0.029032 -RE_362 = 5.8458139623E-03 + progress = 0.040529 -RE_363 = 5.6628878380E-03 + progress = 0.031292 -RE_364 = 5.5868595822E-03 + progress = 0.013426 -RE_365 = 5.5437109717E-03 + progress = 0.007723 -RE_366 = 5.5048136026E-03 + progress = 0.007016 -RE_367 = 5.4981492448E-03 + progress = 0.001211 -RE_368 = 5.4640012210E-03 + progress = 0.006211 -RE_369 = 5.4536659178E-03 + progress = 0.001892 -RE_370 = 5.4461762332E-03 + progress = 0.001373 -RE_371 = 5.3768664785E-03 + progress = 0.012726 -RE_372 = 5.2824073249E-03 + progress = 0.017568 -RE_373 = 5.2280234964E-03 + progress = 0.010295 -RE_374 = 5.2043466013E-03 + progress = 0.004529 -RE_375 = 5.1290366723E-03 + progress = 0.014471 -RE_376 = 5.1300876935E-03 - progress =-0.000205 -RE_377 = 5.1283301536E-03 + progress = 0.000343 -RE_378 = 4.7497518714E-03 + progress = 0.073821 -RE_379 = 4.7127804756E-03 + progress = 0.007784 -RE_380 = 4.5384049454E-03 + progress = 0.037001 -RE_381 = 4.4720340494E-03 + progress = 0.014624 -RE_382 = 4.1544269823E-03 + progress = 0.071021 -RE_383 = 4.1271598167E-03 + progress = 0.006563 -RE_384 = 4.0170698246E-03 + progress = 0.026675 -RE_385 = 3.9349619931E-03 + progress = 0.020440 -RE_386 = 3.9210944554E-03 + progress = 0.003524 -RE_387 = 3.8614404503E-03 + progress = 0.015214 -RE_388 = 3.8365377835E-03 + progress = 0.006449 -RE_389 = 3.7427736222E-03 + progress = 0.024440 -RE_390 = 3.6796635742E-03 + progress = 0.016862 -RE_391 = 3.5567203472E-03 + progress = 0.033412 -RE_392 = 3.5164486937E-03 + progress = 0.011323 -RE_393 = 3.4938976329E-03 + progress = 0.006413 -RE_394 = 3.4490410968E-03 + progress = 0.012839 -RE_395 = 3.4132644909E-03 + progress = 0.010373 -RE_396 = 3.3692076836E-03 + progress = 0.012908 -RE_397 = 3.3468856318E-03 + progress = 0.006625 -RE_398 = 3.2786893973E-03 + progress = 0.020376 -RE_399 = 3.2422343162E-03 + progress = 0.011119 -RE_400 = 3.1918653712E-03 + progress = 0.015535 -RE_401 = 3.1548891512E-03 + progress = 0.011585 -RE_402 = 3.1533616792E-03 + progress = 0.000484 -RE_403 = 3.1027631654E-03 + progress = 0.016046 -RE_404 = 3.0876293600E-03 + progress = 0.004878 -RE_405 = 3.0861428420E-03 + progress = 0.000481 -RE_406 = 2.9741859947E-03 + progress = 0.036277 -RE_407 = 2.9334998076E-03 + progress = 0.013680 -RE_408 = 2.9129711717E-03 + progress = 0.006998 -RE_409 = 2.9160924831E-03 - progress =-0.001072 -RE_410 = 2.9240436478E-03 - progress =-0.002727 -RE_411 = 2.9072069591E-03 + progress = 0.005758 -RE_412 = 2.8818936880E-03 + progress = 0.008707 -RE_413 = 2.8460590769E-03 + progress = 0.012434 -RE_414 = 2.7560022813E-03 + progress = 0.031643 -RE_415 = 2.7182412010E-03 + progress = 0.013701 -RE_416 = 2.6569043505E-03 + progress = 0.022565 -RE_417 = 2.4187858041E-03 + progress = 0.089623 -RE_418 = 2.3296015720E-03 + progress = 0.036871 -RE_419 = 2.2128907302E-03 + progress = 0.050099 -RE_420 = 2.1141166639E-03 + progress = 0.044636 -RE_421 = 2.0693276662E-03 + progress = 0.021186 -RE_422 = 2.0429611345E-03 + progress = 0.012742 -RE_423 = 1.9146601606E-03 + progress = 0.062801 -RE_424 = 1.8027846248E-03 + progress = 0.058431 -RE_425 = 1.7291910663E-03 + progress = 0.040822 -RE_426 = 1.7263408866E-03 + progress = 0.001648 -RE_427 = 1.7540302167E-03 - progress =-0.016039 -RE_428 = 1.7443961873E-03 -+ progress = 0.005493 -RE_429 = 1.7019159443E-03 + progress = 0.024352 -RE_430 = 1.7051407935E-03 - progress =-0.001895 -RE_431 = 1.6620402042E-03 + progress = 0.025277 -RE_432 = 1.6664743991E-03 - progress =-0.002668 -RE_433 = 1.6775218245E-03 - progress =-0.006629 -RE_434 = 1.6743874230E-03 -+ progress = 0.001868 -RE_435 = 1.6198703997E-03 + progress = 0.032559 -RE_436 = 1.6023696651E-03 + progress = 0.010804 -RE_437 = 1.5646327093E-03 + progress = 0.023551 -RE_438 = 1.5593733499E-03 + progress = 0.003361 -RE_439 = 1.5098811448E-03 + progress = 0.031739 -RE_440 = 1.5080140931E-03 + progress = 0.001237 -RE_441 = 1.4543780661E-03 + progress = 0.035567 -RE_442 = 1.4381812493E-03 + progress = 0.011137 -RE_443 = 1.4126856577E-03 + progress = 0.017728 -RE_444 = 1.4025847520E-03 + progress = 0.007150 -RE_445 = 1.3910696173E-03 + progress = 0.008210 -RE_446 = 1.3463587986E-03 + progress = 0.032141 -RE_447 = 1.3168176865E-03 + progress = 0.021941 -RE_448 = 1.2812577196E-03 + progress = 0.027004 -RE_449 = 1.2793818609E-03 + progress = 0.001464 -RE_450 = 1.2719923402E-03 + progress = 0.005776 -RE_451 = 1.2679745020E-03 + progress = 0.003159 -RE_452 = 1.2226618134E-03 + progress = 0.035736 -RE_453 = 1.2016214282E-03 + progress = 0.017209 -RE_454 = 1.1653462882E-03 + progress = 0.030188 -RE_455 = 1.1618013396E-03 + progress = 0.003042 -RE_456 = 1.1055049241E-03 + progress = 0.048456 -RE_457 = 1.0685681408E-03 + progress = 0.033412 -RE_458 = 1.0415190222E-03 + progress = 0.025313 -RE_459 = 1.0288934183E-03 + progress = 0.012122 -RE_460 = 1.0217585339E-03 + progress = 0.006935 -RE_461 = 1.0197468227E-03 + progress = 0.001969 -RE_462 = 1.0212798969E-03 - progress =-0.001503 -RE_463 = 1.0083186797E-03 + progress = 0.012691 -RE_464 = 1.0059783620E-03 + progress = 0.002321 -RE_465 = 9.9108164723E-04 + progress = 0.014808 -RE_466 = 9.8444988264E-04 + progress = 0.006691 -RE_467 = 9.4221464575E-04 + progress = 0.042902 -RE_468 = 9.2210715809E-04 + progress = 0.021341 -RE_469 = 9.2068881802E-04 + progress = 0.001538 -RE_470 = 8.8230620484E-04 + progress = 0.041689 -RE_471 = 8.6373673114E-04 + progress = 0.021047 -RE_472 = 8.5742098231E-04 + progress = 0.007312 -RE_473 = 8.3798992645E-04 + progress = 0.022662 -RE_474 = 8.1874841279E-04 + progress = 0.022962 -RE_475 = 8.0846884678E-04 + progress = 0.012555 -RE_476 = 7.9738480553E-04 + progress = 0.013710 -RE_477 = 7.8934058869E-04 + progress = 0.010088 -RE_478 = 7.8059481238E-04 + progress = 0.011080 -RE_479 = 7.7110244373E-04 + progress = 0.012160 -RE_480 = 7.7201176361E-04 - progress =-0.001179 -RE_481 = 7.5410665544E-04 + progress = 0.023193 -RE_482 = 7.3403778813E-04 + progress = 0.026613 -RE_483 = 7.2950226086E-04 + progress = 0.006179 -RE_484 = 7.2557092462E-04 + progress = 0.005389 -RE_485 = 7.2509332491E-04 + progress = 0.000658 -RE_486 = 7.2023966047E-04 + progress = 0.006694 -RE_487 = 7.1692245022E-04 + progress = 0.004606 -RE_488 = 7.1404737314E-04 + progress = 0.004010 -RE_489 = 7.1226633565E-04 + progress = 0.002494 -RE_490 = 7.1082599541E-04 + progress = 0.002022 -RE_491 = 7.0900957958E-04 + progress = 0.002555 -RE_492 = 7.0557346508E-04 + progress = 0.004846 -RE_493 = 7.0300839648E-04 + progress = 0.003635 -RE_494 = 7.0102675905E-04 + progress = 0.002819 -RE_495 = 6.9953204672E-04 + progress = 0.002132 -RE_496 = 6.9881846149E-04 + progress = 0.001020 -RE_497 = 6.9825838010E-04 + progress = 0.000801 -RE_498 = 6.9763410791E-04 + progress = 0.000894 -RE_499 = 6.9759281708E-04 + progress = 0.000059 -RE_500 = 6.9753237568E-04 + progress = 0.000087 -RE_501 = 6.9408777593E-04 + progress = 0.004938 -RE_502 = 6.9403962666E-04 + progress = 0.000069 -RE_503 = 6.9381700132E-04 + progress = 0.000321 -RE_504 = 6.9365505050E-04 + progress = 0.000233 -RE_505 = 6.9357314537E-04 + progress = 0.000118 -RE_506 = 6.9146819742E-04 + progress = 0.003035 -RE_507 = 6.9219871579E-04 - progress =-0.001056 -RE_508 = 6.9374263734E-04 - progress =-0.002230 -RE_509 = 6.9755951783E-04 - progress =-0.005502 -RE_510 = 7.0153583693E-04 - progress =-0.005700 -RE_511 = 7.0463379916E-04 - progress =-0.004416 -RE_512 = 7.0746581536E-04 - progress =-0.004019 -RE_513 = 7.0896080343E-04 - progress =-0.002113 -RE_514 = 7.0896997725E-04 - progress =-0.000013 -RE_515 = 7.0618364966E-04 -+ progress = 0.003930 -RE_516 = 7.0600202199E-04 -+ progress = 0.000257 -RE_517 = 7.0640186014E-04 - progress =-0.000566 -RE_518 = 7.0391393220E-04 -+ progress = 0.003522 -RE_519 = 7.0249974685E-04 -+ progress = 0.002009 -RE_520 = 7.0206383798E-04 -+ progress = 0.000621 -RE_521 = 7.0251811128E-04 - progress =-0.000647 -RE_522 = 7.0285855850E-04 - progress =-0.000485 -RE_523 = 7.0284263259E-04 -+ progress = 0.000023 -RE_524 = 7.0055981448E-04 -+ progress = 0.003248 -RE_525 = 6.9824028328E-04 -+ progress = 0.003311 -RE_526 = 6.9686929934E-04 -+ progress = 0.001963 -RE_527 = 6.9397902024E-04 -+ progress = 0.004148 -RE_528 = 6.8816582661E-04 + progress = 0.008377 -RE_529 = 6.8194950008E-04 + progress = 0.009033 -RE_530 = 6.7703397605E-04 + progress = 0.007208 -RE_531 = 6.7712768082E-04 - progress =-0.000138 -RE_532 = 6.7376781321E-04 + progress = 0.004962 -RE_533 = 6.6867773210E-04 + progress = 0.007555 -RE_534 = 6.6404457355E-04 + progress = 0.006929 -RE_535 = 6.6330186309E-04 + progress = 0.001118 -RE_536 = 6.6341596402E-04 - progress =-0.000172 -RE_537 = 6.5984220510E-04 + progress = 0.005387 -RE_538 = 6.5893985563E-04 + progress = 0.001368 -RE_539 = 6.5699819076E-04 + progress = 0.002947 -RE_540 = 6.5687166085E-04 + progress = 0.000193 -RE_541 = 6.5565459125E-04 + progress = 0.001853 -RE_542 = 6.5445288994E-04 + progress = 0.001833 -RE_543 = 6.5073823965E-04 + progress = 0.005676 -RE_544 = 6.4439451221E-04 + progress = 0.009749 -RE_545 = 6.3840297157E-04 + progress = 0.009298 -RE_546 = 6.3341655278E-04 + progress = 0.007811 -RE_547 = 6.1498298624E-04 + progress = 0.029102 -RE_548 = 6.0297649677E-04 + progress = 0.019523 -RE_549 = 5.9328492390E-04 + progress = 0.016073 -RE_550 = 5.8808519752E-04 + progress = 0.008764 -RE_551 = 5.8427965921E-04 + progress = 0.006471 -RE_552 = 5.8099738337E-04 + progress = 0.005618 -RE_553 = 5.7903770252E-04 + progress = 0.003373 -RE_554 = 5.7457791339E-04 + progress = 0.007702 -RE_555 = 5.7128912220E-04 + progress = 0.005724 -RE_556 = 5.7063950601E-04 + progress = 0.001137 -RE_557 = 5.6940513436E-04 + progress = 0.002163 -RE_558 = 5.6865276028E-04 + progress = 0.001321 -RE_559 = 5.6774531248E-04 + progress = 0.001596 -RE_560 = 5.6817770284E-04 - progress =-0.000762 -RE_561 = 5.6853811331E-04 - progress =-0.000634 -RE_562 = 5.6930915669E-04 - progress =-0.001356 -RE_563 = 5.5956656694E-04 + progress = 0.017113 -RE_564 = 5.6029692782E-04 - progress =-0.001305 -RE_565 = 5.5619057552E-04 + progress = 0.007329 -RE_566 = 5.5279957570E-04 + progress = 0.006097 -RE_567 = 5.4850779429E-04 + progress = 0.007764 -RE_568 = 5.4457179320E-04 + progress = 0.007176 -RE_569 = 5.4525000431E-04 - progress =-0.001245 -RE_570 = 5.4417742204E-04 + progress = 0.001967 -RE_571 = 5.4318836108E-04 + progress = 0.001818 -RE_572 = 5.4422621445E-04 - progress =-0.001911 -RE_573 = 5.4079389825E-04 + progress = 0.006307 -RE_574 = 5.4044781179E-04 + progress = 0.000640 -RE_575 = 5.4161628063E-04 - progress =-0.002162 -RE_576 = 5.4105621284E-04 -+ progress = 0.001034 -RE_577 = 5.4088646698E-04 -+ progress = 0.000314 -RE_578 = 5.3800475781E-04 + progress = 0.005328 -RE_579 = 5.3521314146E-04 + progress = 0.005189 -RE_580 = 5.2883035776E-04 + progress = 0.011926 -RE_581 = 5.2618393466E-04 + progress = 0.005004 -RE_582 = 5.2273657444E-04 + progress = 0.006552 -RE_583 = 5.2314514138E-04 - progress =-0.000782 -RE_584 = 5.2336575261E-04 - progress =-0.000422 -RE_585 = 5.2323801578E-04 -+ progress = 0.000244 -RE_586 = 5.2228956864E-04 + progress = 0.001813 -RE_587 = 5.2000049127E-04 + progress = 0.004383 -RE_588 = 5.1866609337E-04 + progress = 0.002566 -RE_589 = 5.1341826925E-04 + progress = 0.010118 -RE_590 = 5.1395112331E-04 - progress =-0.001038 -RE_591 = 5.1470863240E-04 - progress =-0.001474 -RE_592 = 5.1220918066E-04 + progress = 0.004856 -RE_593 = 5.1189218426E-04 + progress = 0.000619 -RE_594 = 4.6055118364E-04 + progress = 0.100297 -RE_595 = 4.5244647429E-04 + progress = 0.017598 -RE_596 = 4.4619921184E-04 + progress = 0.013808 -RE_597 = 4.4628485270E-04 - progress =-0.000192 -RE_598 = 3.9753528765E-04 + progress = 0.109234 -RE_599 = 3.7670519179E-04 + progress = 0.052398 -RE_600 = 3.7706320814E-04 - progress =-0.000950 -RE_601 = 3.4052101682E-04 + progress = 0.096913 -RE_602 = 3.0841268185E-04 + progress = 0.094292 -RE_603 = 2.9078782954E-04 + progress = 0.057147 -RE_604 = 2.7815073043E-04 + progress = 0.043458 -RE_605 = 2.6100233510E-04 + progress = 0.061651 -RE_606 = 2.4672802700E-04 + progress = 0.054690 -RE_607 = 2.2816435635E-04 + progress = 0.075239 -RE_608 = 2.3114874261E-04 - progress =-0.013080 -RE_609 = 2.2435010181E-04 + progress = 0.029412 -RE_610 = 2.2289340362E-04 + progress = 0.006493 -RE_611 = 2.1559944454E-04 + progress = 0.032724 -RE_612 = 2.1516049378E-04 + progress = 0.002036 -RE_613 = 2.1255120637E-04 + progress = 0.012127 -RE_614 = 2.1069166021E-04 + progress = 0.008749 -RE_615 = 2.0772792528E-04 + progress = 0.014067 -RE_616 = 2.0309053926E-04 + progress = 0.022324 -RE_617 = 1.9987510708E-04 + progress = 0.015833 -RE_618 = 1.9930372906E-04 + progress = 0.002859 -RE_619 = 1.9383633308E-04 + progress = 0.027432 -RE_620 = 1.9260365282E-04 + progress = 0.006359 -RE_621 = 1.9274247939E-04 - progress =-0.000721 -RE_622 = 1.9281468550E-04 - progress =-0.000375 -RE_623 = 1.9095398007E-04 + progress = 0.009650 -RE_624 = 1.9117978470E-04 - progress =-0.001183 -RE_625 = 1.9202693818E-04 - progress =-0.004431 -RE_626 = 1.9250880675E-04 - progress =-0.002509 -RE_627 = 1.9268531114E-04 - progress =-0.000917 -RE_628 = 1.9120587209E-04 -+ progress = 0.007678 -RE_629 = 1.9001315006E-04 + progress = 0.006238 -RE_630 = 1.8653471139E-04 + progress = 0.018306 -RE_631 = 1.8476785930E-04 + progress = 0.009472 -RE_632 = 1.8462140263E-04 + progress = 0.000793 -RE_633 = 1.8456328884E-04 + progress = 0.000315 -RE_634 = 1.8369703330E-04 + progress = 0.004694 -RE_635 = 1.8259357098E-04 + progress = 0.006007 -RE_636 = 1.8203947096E-04 + progress = 0.003035 -RE_637 = 1.8169433907E-04 + progress = 0.001896 -RE_638 = 1.8155655563E-04 + progress = 0.000758 -RE_639 = 1.7955453299E-04 + progress = 0.011027 -RE_640 = 1.7552288656E-04 + progress = 0.022454 -RE_641 = 1.7222493794E-04 + progress = 0.018789 -RE_642 = 1.6992348268E-04 + progress = 0.013363 -RE_643 = 1.7031414391E-04 - progress =-0.002299 -RE_644 = 1.6989460334E-04 + progress = 0.002463 -RE_645 = 1.7017360477E-04 - progress =-0.001642 -RE_646 = 1.5446513659E-04 + progress = 0.092308 -RE_647 = 1.5028724936E-04 + progress = 0.027047 -RE_648 = 1.4759821846E-04 + progress = 0.017893 -RE_649 = 1.4200542088E-04 + progress = 0.037892 -RE_650 = 1.3814710175E-04 + progress = 0.027170 -RE_651 = 1.2866282185E-04 + progress = 0.068653 -RE_652 = 1.1540767836E-04 + progress = 0.103022 -RE_653 = 1.0822111917E-04 + progress = 0.062271 -RE_654 = 1.0807160380E-04 + progress = 0.001382 -RE_655 = 1.0813361993E-04 - progress =-0.000574 -RE_656 = 1.0846223665E-04 - progress =-0.003039 -RE_657 = 1.0909883107E-04 - progress =-0.005869 -RE_658 = 1.0830292846E-04 -+ progress = 0.007295 -RE_659 = 1.0594601715E-04 + progress = 0.021762 -RE_660 = 1.0066187494E-04 + progress = 0.049876 -RE_661 = 9.7296298317E-05 + progress = 0.033434 -RE_662 = 9.1626995200E-05 + progress = 0.058268 -RE_663 = 9.1622389799E-05 + progress = 0.000050 -RE_664 = 9.0439900352E-05 + progress = 0.012906 -RE_665 = 9.1709160482E-05 - progress =-0.014034 -RE_666 = 9.0620305111E-05 -+ progress = 0.011873 -RE_667 = 8.9778054406E-05 + progress = 0.009294 -RE_668 = 8.8744240493E-05 + progress = 0.011515 -RE_669 = 8.3924699350E-05 + progress = 0.054308 -RE_670 = 8.2069342835E-05 + progress = 0.022107 -RE_671 = 8.2022675113E-05 + progress = 0.000569 -RE_672 = 8.1263659533E-05 + progress = 0.009254 -RE_673 = 8.0613776205E-05 + progress = 0.007997 -RE_674 = 8.0188922042E-05 + progress = 0.005270 -RE_675 = 8.0047163107E-05 + progress = 0.001768 -RE_676 = 7.8837559665E-05 + progress = 0.015111 -RE_677 = 7.8732339031E-05 + progress = 0.001335 -RE_678 = 7.8736032690E-05 - progress =-0.000047 -RE_679 = 7.8098647627E-05 + progress = 0.008095 -RE_680 = 7.6898773825E-05 + progress = 0.015364 -RE_681 = 7.7183498262E-05 - progress =-0.003703 -RE_682 = 6.7961235822E-05 + progress = 0.119485 -RE_683 = 6.6213853313E-05 + progress = 0.025711 -RE_684 = 6.4292574608E-05 + progress = 0.029016 -RE_685 = 6.0127548750E-05 + progress = 0.064782 -RE_686 = 6.0529561377E-05 - progress =-0.006686 -RE_687 = 6.0209453781E-05 -+ progress = 0.005288 -RE_688 = 6.0212186418E-05 - progress =-0.000045 -RE_689 = 6.1549373976E-05 - progress =-0.022208 -RE_690 = 6.3279750714E-05 - progress =-0.028114 -RE_691 = 6.3284844000E-05 - progress =-0.000080 -RE_692 = 6.3316854338E-05 - progress =-0.000506 -RE_693 = 6.3212469786E-05 -+ progress = 0.001649 -RE_694 = 6.3296774200E-05 - progress =-0.001334 -RE_695 = 6.3377453985E-05 - progress =-0.001275 -RE_696 = 6.2378494254E-05 -+ progress = 0.015762 -RE_697 = 6.2284328136E-05 -+ progress = 0.001510 -RE_698 = 6.2103205954E-05 -+ progress = 0.002908 -RE_699 = 6.1767041953E-05 -+ progress = 0.005413 -RE_700 = 6.0640111388E-05 -+ progress = 0.018245 -RE_701 = 6.0349277792E-05 -+ progress = 0.004796 -RE_702 = 5.9224984083E-05 + progress = 0.018630 -RE_703 = 5.9262950057E-05 - progress =-0.000641 -RE_704 = 5.7613925306E-05 + progress = 0.027826 -RE_705 = 5.1985057638E-05 + progress = 0.097700 -RE_706 = 4.8584155583E-05 + progress = 0.065421 -RE_707 = 4.7635652923E-05 + progress = 0.019523 -RE_708 = 4.4932405345E-05 + progress = 0.056748 -RE_709 = 4.4396566899E-05 + progress = 0.011925 -RE_710 = 4.3395735265E-05 + progress = 0.022543 -RE_711 = 4.2078524843E-05 + progress = 0.030353 -RE_712 = 4.1207323884E-05 + progress = 0.020704 -RE_713 = 4.0539183821E-05 + progress = 0.016214 -RE_714 = 4.0352856544E-05 + progress = 0.004596 -RE_715 = 3.7000251028E-05 + progress = 0.083082 -RE_716 = 3.5196546001E-05 + progress = 0.048748 -RE_717 = 3.3260596940E-05 + progress = 0.055004 -RE_718 = 3.2777000479E-05 + progress = 0.014540 -RE_719 = 3.2647145468E-05 + progress = 0.003962 -RE_720 = 3.2022185887E-05 + progress = 0.019143 -RE_721 = 3.1807053566E-05 + progress = 0.006718 -RE_722 = 3.1635032319E-05 + progress = 0.005408 -RE_723 = 3.1487424258E-05 + progress = 0.004666 -RE_724 = 3.1199796670E-05 + progress = 0.009135 -RE_725 = 3.0674532323E-05 + progress = 0.016836 -RE_726 = 3.0110494561E-05 + progress = 0.018388 -RE_727 = 2.9825218140E-05 + progress = 0.009474 -RE_728 = 2.8686320903E-05 + progress = 0.038186 -RE_729 = 2.7888762857E-05 + progress = 0.027803 -RE_730 = 2.7321940260E-05 + progress = 0.020324 -RE_731 = 2.6646703997E-05 + progress = 0.024714 -RE_732 = 2.4872736255E-05 + progress = 0.066574 -RE_733 = 2.4228689827E-05 + progress = 0.025894 -RE_734 = 2.4219815023E-05 + progress = 0.000366 -RE_735 = 2.4260372369E-05 - progress =-0.001675 -RE_736 = 2.4278113216E-05 - progress =-0.000731 -RE_737 = 2.4047129009E-05 + progress = 0.009514 -RE_738 = 2.3465327904E-05 + progress = 0.024194 -RE_739 = 2.1779225308E-05 + progress = 0.071855 -RE_740 = 2.0317908364E-05 + progress = 0.067097 -RE_741 = 1.9642636462E-05 + progress = 0.033235 -RE_742 = 1.7858398794E-05 + progress = 0.090835 -RE_743 = 1.7833490136E-05 + progress = 0.001395 -RE_744 = 1.7459938833E-05 + progress = 0.020947 -RE_745 = 1.7274238938E-05 + progress = 0.010636 -RE_746 = 1.6929226091E-05 + progress = 0.019973 -RE_747 = 1.6838403813E-05 + progress = 0.005365 -RE_748 = 1.6716982106E-05 + progress = 0.007211 -RE_749 = 1.6606657160E-05 + progress = 0.006600 -RE_750 = 1.6622050275E-05 - progress =-0.000927 -RE_751 = 1.6653878855E-05 - progress =-0.001915 -RE_752 = 1.6421035864E-05 + progress = 0.013981 -RE_753 = 1.6209675934E-05 + progress = 0.012871 -RE_754 = 1.5905243784E-05 + progress = 0.018781 -RE_755 = 1.5551313827E-05 + progress = 0.022252 -RE_756 = 1.4951566049E-05 + progress = 0.038566 -RE_757 = 1.4880953295E-05 + progress = 0.004723 -RE_758 = 1.4717884343E-05 + progress = 0.010958 -RE_759 = 1.4671645446E-05 + progress = 0.003142 -RE_760 = 1.4696096574E-05 - progress =-0.001667 -RE_761 = 1.4669263574E-05 + progress = 0.001826 -RE_762 = 1.3316141662E-05 + progress = 0.092242 -RE_763 = 1.2756145219E-05 + progress = 0.042054 -RE_764 = 1.2775612263E-05 - progress =-0.001526 -RE_765 = 1.2807752595E-05 - progress =-0.002516 -RE_766 = 1.2900386923E-05 - progress =-0.007233 -RE_767 = 1.2470293924E-05 + progress = 0.033340 -RE_768 = 1.1819156199E-05 + progress = 0.052215 -RE_769 = 1.1604377794E-05 + progress = 0.018172 -RE_770 = 1.1739937954E-05 - progress =-0.011682 -RE_771 = 1.1819970410E-05 - progress =-0.006817 -RE_772 = 1.0323741710E-05 + progress = 0.126585 -RE_773 = 9.8743975178E-06 + progress = 0.043525 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 773 -Total number of matrix-vector products: 773 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 1.1543 ---Everything below is processor times-- -Total time: 1.1479 - Initialization time: 0.0300 - init interaction: 0.0000 - init Dmatrix: 0.0046 - FFT setup: 0.0247 - make particle: 0.0001 - Internal fields: 1.1170 - one solution: 1.1170 - matvec products: 1.0826 - incident beam: 0.0006 - init solver: 0.0019 - one iteration: 0.0017 - matvec products: 0.0017 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.12/CrossSec-Y deleted file mode 100644 index e8058c5b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 7.484774151e-25 -Qext = 4.07312552e-29 -Cabs = 4.931056589e-25 -Qabs = 2.683422642e-29 -Cenh = 7.4847741514E-25 -Crad = 2.5537175628E-25 - -EELS and Cathodoluminescence - -Peels = 1.7274636267E-03 -Pcl = 5.8939042293E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.12/log deleted file mode 100644 index cd65e619..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.12/log +++ /dev/null @@ -1,721 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.12 -grid 11 -lambda 397.38525135772835 -m 0.05 2.07 ' -lambda: 397.3852514 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 0.05+2.07i -Dipoles/lambda: 29.1416 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.209257085 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:1394.536063+71.57437424i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 7.9924393071E-01 + progress = 0.200756 -RE_002 = 7.6653336124E-01 + progress = 0.040927 -RE_003 = 7.7789431958E-01 - progress =-0.014821 -RE_004 = 7.8618609131E-01 - progress =-0.010659 -RE_005 = 7.7678092283E-01 -+ progress = 0.011963 -RE_006 = 7.6179571877E-01 + progress = 0.019291 -RE_007 = 6.7375163439E-01 + progress = 0.115574 -RE_008 = 6.1148817439E-01 + progress = 0.092413 -RE_009 = 5.5235563328E-01 + progress = 0.096703 -RE_010 = 4.7342353768E-01 + progress = 0.142901 -RE_011 = 4.3044068041E-01 + progress = 0.090792 -RE_012 = 4.1360893479E-01 + progress = 0.039104 -RE_013 = 4.0343022075E-01 + progress = 0.024610 -RE_014 = 3.5804496951E-01 + progress = 0.112498 -RE_015 = 3.4560709452E-01 + progress = 0.034738 -RE_016 = 3.1481285977E-01 + progress = 0.089102 -RE_017 = 3.1023361168E-01 + progress = 0.014546 -RE_018 = 3.1205635327E-01 - progress =-0.005875 -RE_019 = 3.1186278363E-01 -+ progress = 0.000620 -RE_020 = 2.8851700459E-01 + progress = 0.074859 -RE_021 = 2.8381734879E-01 + progress = 0.016289 -RE_022 = 2.7363509767E-01 + progress = 0.035876 -RE_023 = 2.7295638987E-01 + progress = 0.002480 -RE_024 = 2.6972470469E-01 + progress = 0.011840 -RE_025 = 2.6677250335E-01 + progress = 0.010945 -RE_026 = 2.6413414785E-01 + progress = 0.009890 -RE_027 = 2.6170962980E-01 + progress = 0.009179 -RE_028 = 2.5023994429E-01 + progress = 0.043826 -RE_029 = 2.4415956659E-01 + progress = 0.024298 -RE_030 = 2.4336247933E-01 + progress = 0.003265 -RE_031 = 2.4323090482E-01 + progress = 0.000541 -RE_032 = 2.4010932767E-01 + progress = 0.012834 -RE_033 = 2.3892425019E-01 + progress = 0.004936 -RE_034 = 2.4033656543E-01 - progress =-0.005911 -RE_035 = 2.4076814526E-01 - progress =-0.001796 -RE_036 = 2.3636501974E-01 + progress = 0.018288 -RE_037 = 2.3349857246E-01 + progress = 0.012127 -RE_038 = 2.3168140391E-01 + progress = 0.007782 -RE_039 = 2.2924667420E-01 + progress = 0.010509 -RE_040 = 2.1937797376E-01 + progress = 0.043048 -RE_041 = 2.1495114327E-01 + progress = 0.020179 -RE_042 = 2.1367808394E-01 + progress = 0.005923 -RE_043 = 2.1369327683E-01 - progress =-0.000071 -RE_044 = 2.1375809956E-01 - progress =-0.000303 -RE_045 = 2.1190480258E-01 + progress = 0.008670 -RE_046 = 2.1211687534E-01 - progress =-0.001001 -RE_047 = 2.1143336192E-01 + progress = 0.003222 -RE_048 = 2.1186563051E-01 - progress =-0.002044 -RE_049 = 2.1354126406E-01 - progress =-0.007909 -RE_050 = 2.1542845274E-01 - progress =-0.008838 -RE_051 = 2.0863485214E-01 + progress = 0.031535 -RE_052 = 2.0473886800E-01 + progress = 0.018674 -RE_053 = 2.0165284936E-01 + progress = 0.015073 -RE_054 = 1.9773805993E-01 + progress = 0.019414 -RE_055 = 1.9788917197E-01 - progress =-0.000764 -RE_056 = 1.9788542661E-01 -+ progress = 0.000019 -RE_057 = 1.9444273778E-01 + progress = 0.017397 -RE_058 = 1.9346007054E-01 + progress = 0.005054 -RE_059 = 1.8888024401E-01 + progress = 0.023673 -RE_060 = 1.8905398974E-01 - progress =-0.000920 -RE_061 = 1.8930370504E-01 - progress =-0.001321 -RE_062 = 1.9093273664E-01 - progress =-0.008605 -RE_063 = 1.9310027632E-01 - progress =-0.011352 -RE_064 = 1.9205429378E-01 -+ progress = 0.005417 -RE_065 = 1.9242710074E-01 - progress =-0.001941 -RE_066 = 1.9043564827E-01 -+ progress = 0.010349 -RE_067 = 1.8964323142E-01 -+ progress = 0.004161 -RE_068 = 1.9076395490E-01 - progress =-0.005910 -RE_069 = 1.9183940220E-01 - progress =-0.005638 -RE_070 = 1.8934839412E-01 -+ progress = 0.012985 -RE_071 = 1.8926388777E-01 -+ progress = 0.000446 -RE_072 = 1.9101965881E-01 - progress =-0.009277 -RE_073 = 1.9110275777E-01 - progress =-0.000435 -RE_074 = 1.8932937759E-01 -+ progress = 0.009280 -RE_075 = 1.8577361375E-01 + progress = 0.018781 -RE_076 = 1.8239435767E-01 + progress = 0.018190 -RE_077 = 1.8275126217E-01 - progress =-0.001957 -RE_078 = 1.8294597746E-01 - progress =-0.001065 -RE_079 = 1.8251924110E-01 -+ progress = 0.002333 -RE_080 = 1.8267999109E-01 - progress =-0.000881 -RE_081 = 1.8269425064E-01 - progress =-0.000078 -RE_082 = 1.8286966130E-01 - progress =-0.000960 -RE_083 = 1.8291687748E-01 - progress =-0.000258 -RE_084 = 1.8279907873E-01 -+ progress = 0.000644 -RE_085 = 1.8043228730E-01 + progress = 0.012948 -RE_086 = 1.7763487936E-01 + progress = 0.015504 -RE_087 = 1.7472796375E-01 + progress = 0.016365 -RE_088 = 1.7287940275E-01 + progress = 0.010580 -RE_089 = 1.7167029619E-01 + progress = 0.006994 -RE_090 = 1.6908313157E-01 + progress = 0.015071 -RE_091 = 1.6863314169E-01 + progress = 0.002661 -RE_092 = 1.6671096129E-01 + progress = 0.011399 -RE_093 = 1.6664692278E-01 + progress = 0.000384 -RE_094 = 1.6670282297E-01 - progress =-0.000335 -RE_095 = 1.6664334035E-01 + progress = 0.000357 -RE_096 = 1.6626460730E-01 + progress = 0.002273 -RE_097 = 1.6604585703E-01 + progress = 0.001316 -RE_098 = 1.6571654336E-01 + progress = 0.001983 -RE_099 = 1.6566050809E-01 + progress = 0.000338 -RE_100 = 1.6557668802E-01 + progress = 0.000506 -RE_101 = 1.6543781881E-01 + progress = 0.000839 -RE_102 = 1.6493927908E-01 + progress = 0.003013 -RE_103 = 1.6410534990E-01 + progress = 0.005056 -RE_104 = 1.6275739361E-01 + progress = 0.008214 -RE_105 = 1.6264359868E-01 + progress = 0.000699 -RE_106 = 1.6150048761E-01 + progress = 0.007028 -RE_107 = 1.5979944237E-01 + progress = 0.010533 -RE_108 = 1.5793199721E-01 + progress = 0.011686 -RE_109 = 1.5626984477E-01 + progress = 0.010524 -RE_110 = 1.5619804119E-01 + progress = 0.000459 -RE_111 = 1.5417002809E-01 + progress = 0.012984 -RE_112 = 1.5382261928E-01 + progress = 0.002253 -RE_113 = 1.5256623237E-01 + progress = 0.008168 -RE_114 = 1.5194463616E-01 + progress = 0.004074 -RE_115 = 1.5072407981E-01 + progress = 0.008033 -RE_116 = 1.4919073021E-01 + progress = 0.010173 -RE_117 = 1.4373892800E-01 + progress = 0.036542 -RE_118 = 1.4062574690E-01 + progress = 0.021659 -RE_119 = 1.3852310629E-01 + progress = 0.014952 -RE_120 = 1.3454330660E-01 + progress = 0.028730 -RE_121 = 1.3442115773E-01 + progress = 0.000908 -RE_122 = 1.2667372489E-01 + progress = 0.057636 -RE_123 = 1.1890793289E-01 + progress = 0.061305 -RE_124 = 1.1490869446E-01 + progress = 0.033633 -RE_125 = 1.1082736974E-01 + progress = 0.035518 -RE_126 = 1.0596766655E-01 + progress = 0.043849 -RE_127 = 1.0083098049E-01 + progress = 0.048474 -RE_128 = 9.8490096277E-02 + progress = 0.023216 -RE_129 = 9.3074783308E-02 + progress = 0.054983 -RE_130 = 9.2083454336E-02 + progress = 0.010651 -RE_131 = 8.5398882884E-02 + progress = 0.072593 -RE_132 = 8.5370703019E-02 + progress = 0.000330 -RE_133 = 7.9917459064E-02 + progress = 0.063877 -RE_134 = 7.9430262498E-02 + progress = 0.006096 -RE_135 = 7.7794835426E-02 + progress = 0.020589 -RE_136 = 7.7248547204E-02 + progress = 0.007022 -RE_137 = 7.4340588036E-02 + progress = 0.037644 -RE_138 = 6.9730536217E-02 + progress = 0.062013 -RE_139 = 6.2682136940E-02 + progress = 0.101081 -RE_140 = 6.1498084738E-02 + progress = 0.018890 -RE_141 = 6.0184110700E-02 + progress = 0.021366 -RE_142 = 5.6676239633E-02 + progress = 0.058286 -RE_143 = 5.5807606403E-02 + progress = 0.015326 -RE_144 = 5.5872633378E-02 - progress =-0.001165 -RE_145 = 5.2948628433E-02 + progress = 0.052333 -RE_146 = 5.1433873181E-02 + progress = 0.028608 -RE_147 = 5.0553068176E-02 + progress = 0.017125 -RE_148 = 5.0308042418E-02 + progress = 0.004847 -RE_149 = 5.0295361955E-02 + progress = 0.000252 -RE_150 = 4.8461536018E-02 + progress = 0.036461 -RE_151 = 4.7471215477E-02 + progress = 0.020435 -RE_152 = 4.6785155853E-02 + progress = 0.014452 -RE_153 = 4.6660712426E-02 + progress = 0.002660 -RE_154 = 4.5521671962E-02 + progress = 0.024411 -RE_155 = 4.5042632107E-02 + progress = 0.010523 -RE_156 = 4.5087239889E-02 - progress =-0.000990 -RE_157 = 4.5032869047E-02 + progress = 0.001206 -RE_158 = 4.3449357202E-02 + progress = 0.035163 -RE_159 = 4.2995361621E-02 + progress = 0.010449 -RE_160 = 4.2545188662E-02 + progress = 0.010470 -RE_161 = 4.2594154480E-02 - progress =-0.001151 -RE_162 = 4.2287362103E-02 + progress = 0.007203 -RE_163 = 4.1993032295E-02 + progress = 0.006960 -RE_164 = 4.1329300385E-02 + progress = 0.015806 -RE_165 = 4.1279855322E-02 + progress = 0.001196 -RE_166 = 4.1081305475E-02 + progress = 0.004810 -RE_167 = 4.0614515023E-02 + progress = 0.011363 -RE_168 = 4.0437519045E-02 + progress = 0.004358 -RE_169 = 4.0147650970E-02 + progress = 0.007168 -RE_170 = 4.0173488095E-02 - progress =-0.000644 -RE_171 = 4.0120000065E-02 + progress = 0.001331 -RE_172 = 4.0142293783E-02 - progress =-0.000556 -RE_173 = 4.0152945983E-02 - progress =-0.000265 -RE_174 = 3.9982840112E-02 + progress = 0.004236 -RE_175 = 3.9682370002E-02 + progress = 0.007515 -RE_176 = 3.9516093760E-02 + progress = 0.004190 -RE_177 = 3.9368987182E-02 + progress = 0.003723 -RE_178 = 3.9159970975E-02 + progress = 0.005309 -RE_179 = 3.9085743004E-02 + progress = 0.001896 -RE_180 = 3.8811660820E-02 + progress = 0.007012 -RE_181 = 3.7829733303E-02 + progress = 0.025300 -RE_182 = 3.6888123659E-02 + progress = 0.024891 -RE_183 = 3.6024071962E-02 + progress = 0.023424 -RE_184 = 3.5570774939E-02 + progress = 0.012583 -RE_185 = 3.4788992912E-02 + progress = 0.021978 -RE_186 = 3.4143497309E-02 + progress = 0.018555 -RE_187 = 3.3653106353E-02 + progress = 0.014363 -RE_188 = 3.2345184961E-02 + progress = 0.038865 -RE_189 = 3.2220691531E-02 + progress = 0.003849 -RE_190 = 3.1169997419E-02 + progress = 0.032609 -RE_191 = 3.1038036065E-02 + progress = 0.004234 -RE_192 = 3.0118710090E-02 + progress = 0.029619 -RE_193 = 2.9503731194E-02 + progress = 0.020419 -RE_194 = 2.9013960069E-02 + progress = 0.016600 -RE_195 = 2.8546974928E-02 + progress = 0.016095 -RE_196 = 2.8424545138E-02 + progress = 0.004289 -RE_197 = 2.8145700944E-02 + progress = 0.009810 -RE_198 = 2.7706464866E-02 + progress = 0.015606 -RE_199 = 2.6462792358E-02 + progress = 0.044887 -RE_200 = 2.5285319081E-02 + progress = 0.044495 -RE_201 = 2.4338096786E-02 + progress = 0.037461 -RE_202 = 2.3947552528E-02 + progress = 0.016047 -RE_203 = 2.3972651344E-02 - progress =-0.001048 -RE_204 = 2.3855683876E-02 + progress = 0.004879 -RE_205 = 2.3841929591E-02 + progress = 0.000577 -RE_206 = 2.3280907210E-02 + progress = 0.023531 -RE_207 = 2.1656465846E-02 + progress = 0.069776 -RE_208 = 2.1054770822E-02 + progress = 0.027784 -RE_209 = 2.0657339675E-02 + progress = 0.018876 -RE_210 = 2.0551116684E-02 + progress = 0.005142 -RE_211 = 1.9948013775E-02 + progress = 0.029346 -RE_212 = 1.9772793520E-02 + progress = 0.008784 -RE_213 = 1.9555166197E-02 + progress = 0.011006 -RE_214 = 1.8880101368E-02 + progress = 0.034521 -RE_215 = 1.8211267669E-02 + progress = 0.035425 -RE_216 = 1.7766094618E-02 + progress = 0.024445 -RE_217 = 1.7624799039E-02 + progress = 0.007953 -RE_218 = 1.7530026901E-02 + progress = 0.005377 -RE_219 = 1.7576501039E-02 - progress =-0.002651 -RE_220 = 1.7662859663E-02 - progress =-0.004913 -RE_221 = 1.7668610145E-02 - progress =-0.000326 -RE_222 = 1.7746762946E-02 - progress =-0.004423 -RE_223 = 1.7352092969E-02 + progress = 0.022239 -RE_224 = 1.7189252553E-02 + progress = 0.009384 -RE_225 = 1.7225771215E-02 - progress =-0.002125 -RE_226 = 1.7199768166E-02 -+ progress = 0.001510 -RE_227 = 1.7171551443E-02 + progress = 0.001641 -RE_228 = 1.7170458514E-02 + progress = 0.000064 -RE_229 = 1.7187444834E-02 - progress =-0.000989 -RE_230 = 1.7016914274E-02 + progress = 0.009922 -RE_231 = 1.6873911654E-02 + progress = 0.008404 -RE_232 = 1.6710602682E-02 + progress = 0.009678 -RE_233 = 1.6523839478E-02 + progress = 0.011176 -RE_234 = 1.6288392696E-02 + progress = 0.014249 -RE_235 = 1.5634844154E-02 + progress = 0.040124 -RE_236 = 1.5369184433E-02 + progress = 0.016992 -RE_237 = 1.4513659341E-02 + progress = 0.055665 -RE_238 = 1.4511766215E-02 + progress = 0.000130 -RE_239 = 1.4468591953E-02 + progress = 0.002975 -RE_240 = 1.4435895965E-02 + progress = 0.002260 -RE_241 = 1.4339853247E-02 + progress = 0.006653 -RE_242 = 1.4335907165E-02 + progress = 0.000275 -RE_243 = 1.4346784805E-02 - progress =-0.000759 -RE_244 = 1.4339501341E-02 -+ progress = 0.000508 -RE_245 = 1.4309720319E-02 + progress = 0.002077 -RE_246 = 1.4287053455E-02 + progress = 0.001584 -RE_247 = 1.4189257908E-02 + progress = 0.006845 -RE_248 = 1.3901635550E-02 + progress = 0.020270 -RE_249 = 1.3682793537E-02 + progress = 0.015742 -RE_250 = 1.3555670307E-02 + progress = 0.009291 -RE_251 = 1.3349691159E-02 + progress = 0.015195 -RE_252 = 1.3280180337E-02 + progress = 0.005207 -RE_253 = 1.3280537980E-02 - progress =-0.000027 -RE_254 = 1.3285488583E-02 - progress =-0.000373 -RE_255 = 1.3291076548E-02 - progress =-0.000421 -RE_256 = 1.3128130583E-02 + progress = 0.012260 -RE_257 = 1.3067792945E-02 + progress = 0.004596 -RE_258 = 1.2927361127E-02 + progress = 0.010746 -RE_259 = 1.2886642111E-02 + progress = 0.003150 -RE_260 = 1.2868202417E-02 + progress = 0.001431 -RE_261 = 1.2848871512E-02 + progress = 0.001502 -RE_262 = 1.2838022438E-02 + progress = 0.000844 -RE_263 = 1.2781993688E-02 + progress = 0.004364 -RE_264 = 1.2744488816E-02 + progress = 0.002934 -RE_265 = 1.2745251374E-02 - progress =-0.000060 -RE_266 = 1.2732292534E-02 + progress = 0.001017 -RE_267 = 1.2746923749E-02 - progress =-0.001149 -RE_268 = 1.2266968218E-02 + progress = 0.037653 -RE_269 = 1.1737438744E-02 + progress = 0.043167 -RE_270 = 1.1282506946E-02 + progress = 0.038759 -RE_271 = 1.1187071854E-02 + progress = 0.008459 -RE_272 = 9.9280004230E-03 + progress = 0.112547 -RE_273 = 9.5230902238E-03 + progress = 0.040785 -RE_274 = 8.7483035278E-03 + progress = 0.081359 -RE_275 = 8.5637242586E-03 + progress = 0.021099 -RE_276 = 8.0711383098E-03 + progress = 0.057520 -RE_277 = 7.9754856963E-03 + progress = 0.011851 -RE_278 = 8.0179387866E-03 - progress =-0.005323 -RE_279 = 7.9862208495E-03 -+ progress = 0.003956 -RE_280 = 8.0808097207E-03 - progress =-0.011844 -RE_281 = 8.1437986094E-03 - progress =-0.007795 -RE_282 = 8.2915069122E-03 - progress =-0.018138 -RE_283 = 8.3064774835E-03 - progress =-0.001806 -RE_284 = 7.8920443654E-03 + progress = 0.049893 -RE_285 = 7.7877798282E-03 + progress = 0.013211 -RE_286 = 7.8195373848E-03 - progress =-0.004078 -RE_287 = 7.6645939517E-03 + progress = 0.019815 -RE_288 = 7.4297529029E-03 + progress = 0.030640 -RE_289 = 7.3718786774E-03 + progress = 0.007790 -RE_290 = 7.3459178322E-03 + progress = 0.003522 -RE_291 = 7.2865390881E-03 + progress = 0.008083 -RE_292 = 7.3075000148E-03 - progress =-0.002877 -RE_293 = 7.3501356497E-03 - progress =-0.005835 -RE_294 = 7.4203311249E-03 - progress =-0.009550 -RE_295 = 7.4415319436E-03 - progress =-0.002857 -RE_296 = 7.4515645424E-03 - progress =-0.001348 -RE_297 = 7.4665039309E-03 - progress =-0.002005 -RE_298 = 7.4805770162E-03 - progress =-0.001885 -RE_299 = 7.4983831170E-03 - progress =-0.002380 -RE_300 = 7.4971948572E-03 -+ progress = 0.000158 -RE_301 = 7.4972478516E-03 - progress =-0.000007 -RE_302 = 7.4884809048E-03 -+ progress = 0.001169 -RE_303 = 7.4729111951E-03 -+ progress = 0.002079 -RE_304 = 7.4503821980E-03 -+ progress = 0.003015 -RE_305 = 7.4267243217E-03 -+ progress = 0.003175 -RE_306 = 7.4170217001E-03 -+ progress = 0.001306 -RE_307 = 7.4236944634E-03 - progress =-0.000900 -RE_308 = 7.4245074301E-03 - progress =-0.000110 -RE_309 = 7.4329682362E-03 - progress =-0.001140 -RE_310 = 7.4273676043E-03 -+ progress = 0.000753 -RE_311 = 7.4034707612E-03 -+ progress = 0.003217 -RE_312 = 7.3665904104E-03 -+ progress = 0.004981 -RE_313 = 7.3205270135E-03 -+ progress = 0.006253 -RE_314 = 7.2527307636E-03 + progress = 0.009261 -RE_315 = 7.1234828536E-03 + progress = 0.017821 -RE_316 = 7.0877590273E-03 + progress = 0.005015 -RE_317 = 7.0028630584E-03 + progress = 0.011978 -RE_318 = 6.9723570688E-03 + progress = 0.004356 -RE_319 = 6.9643618060E-03 + progress = 0.001147 -RE_320 = 6.9577589220E-03 + progress = 0.000948 -RE_321 = 6.9408798346E-03 + progress = 0.002426 -RE_322 = 6.8064069152E-03 + progress = 0.019374 -RE_323 = 6.4567392718E-03 + progress = 0.051373 -RE_324 = 6.2232959248E-03 + progress = 0.036155 -RE_325 = 6.1331867376E-03 + progress = 0.014479 -RE_326 = 6.0982302933E-03 + progress = 0.005700 -RE_327 = 5.7956864818E-03 + progress = 0.049612 -RE_328 = 5.6201569338E-03 + progress = 0.030286 -RE_329 = 5.5023076252E-03 + progress = 0.020969 -RE_330 = 5.3557554833E-03 + progress = 0.026635 -RE_331 = 5.2738887720E-03 + progress = 0.015286 -RE_332 = 5.1487783074E-03 + progress = 0.023723 -RE_333 = 5.0441128935E-03 + progress = 0.020328 -RE_334 = 4.9928804886E-03 + progress = 0.010157 -RE_335 = 4.9250217725E-03 + progress = 0.013591 -RE_336 = 4.8873580642E-03 + progress = 0.007647 -RE_337 = 4.8416666263E-03 + progress = 0.009349 -RE_338 = 4.8298340786E-03 + progress = 0.002444 -RE_339 = 4.8192261096E-03 + progress = 0.002196 -RE_340 = 4.8250877292E-03 - progress =-0.001216 -RE_341 = 4.8290917963E-03 - progress =-0.000830 -RE_342 = 4.8114396399E-03 + progress = 0.003655 -RE_343 = 4.7790199833E-03 + progress = 0.006738 -RE_344 = 4.7640208983E-03 + progress = 0.003139 -RE_345 = 4.6672663639E-03 + progress = 0.020309 -RE_346 = 4.5712772519E-03 + progress = 0.020566 -RE_347 = 4.5086313864E-03 + progress = 0.013704 -RE_348 = 4.3280810404E-03 + progress = 0.040045 -RE_349 = 4.1419134076E-03 + progress = 0.043014 -RE_350 = 3.9813499511E-03 + progress = 0.038766 -RE_351 = 3.9354066047E-03 + progress = 0.011540 -RE_352 = 3.9230456065E-03 + progress = 0.003141 -RE_353 = 3.9364341167E-03 - progress =-0.003413 -RE_354 = 3.9319215155E-03 -+ progress = 0.001146 -RE_355 = 3.6466507013E-03 + progress = 0.072553 -RE_356 = 3.2300525546E-03 + progress = 0.114241 -RE_357 = 2.9548314610E-03 + progress = 0.085206 -RE_358 = 2.8308151691E-03 + progress = 0.041971 -RE_359 = 2.7389145694E-03 + progress = 0.032464 -RE_360 = 2.7238028349E-03 + progress = 0.005517 -RE_361 = 2.7018401358E-03 + progress = 0.008063 -RE_362 = 2.6980757840E-03 + progress = 0.001393 -RE_363 = 2.6440851276E-03 + progress = 0.020011 -RE_364 = 2.6387772194E-03 + progress = 0.002007 -RE_365 = 2.5887309271E-03 + progress = 0.018966 -RE_366 = 2.5291504508E-03 + progress = 0.023015 -RE_367 = 2.4188308445E-03 + progress = 0.043619 -RE_368 = 2.3547508190E-03 + progress = 0.026492 -RE_369 = 2.1490498310E-03 + progress = 0.087356 -RE_370 = 1.9596580745E-03 + progress = 0.088128 -RE_371 = 1.9259455572E-03 + progress = 0.017203 -RE_372 = 1.7442564780E-03 + progress = 0.094338 -RE_373 = 1.6349528606E-03 + progress = 0.062665 -RE_374 = 1.5965474385E-03 + progress = 0.023490 -RE_375 = 1.5708893855E-03 + progress = 0.016071 -RE_376 = 1.5300722813E-03 + progress = 0.025983 -RE_377 = 1.5161503879E-03 + progress = 0.009099 -RE_378 = 1.4521294230E-03 + progress = 0.042226 -RE_379 = 1.3907171213E-03 + progress = 0.042291 -RE_380 = 1.3185170519E-03 + progress = 0.051916 -RE_381 = 1.2714252320E-03 + progress = 0.035716 -RE_382 = 1.2553547818E-03 + progress = 0.012640 -RE_383 = 1.2400599239E-03 + progress = 0.012184 -RE_384 = 1.2256568402E-03 + progress = 0.011615 -RE_385 = 1.1993277483E-03 + progress = 0.021482 -RE_386 = 1.1936784863E-03 + progress = 0.004710 -RE_387 = 1.1689424947E-03 + progress = 0.020722 -RE_388 = 1.1448840997E-03 + progress = 0.020581 -RE_389 = 1.1228628516E-03 + progress = 0.019234 -RE_390 = 9.9029895680E-04 + progress = 0.118059 -RE_391 = 9.0204397729E-04 + progress = 0.089120 -RE_392 = 8.5887066416E-04 + progress = 0.047862 -RE_393 = 8.1822297392E-04 + progress = 0.047327 -RE_394 = 7.6017049380E-04 + progress = 0.070949 -RE_395 = 7.4402420697E-04 + progress = 0.021240 -RE_396 = 7.4257382884E-04 + progress = 0.001949 -RE_397 = 7.2763403886E-04 + progress = 0.020119 -RE_398 = 7.1942514458E-04 + progress = 0.011282 -RE_399 = 7.1525675005E-04 + progress = 0.005794 -RE_400 = 7.1682476540E-04 - progress =-0.002192 -RE_401 = 7.2095641347E-04 - progress =-0.005764 -RE_402 = 7.2213992100E-04 - progress =-0.001642 -RE_403 = 7.1863683157E-04 -+ progress = 0.004851 -RE_404 = 7.1821704252E-04 -+ progress = 0.000584 -RE_405 = 7.0975175504E-04 + progress = 0.011787 -RE_406 = 7.0720737630E-04 + progress = 0.003585 -RE_407 = 6.9557360889E-04 + progress = 0.016450 -RE_408 = 6.9426638269E-04 + progress = 0.001879 -RE_409 = 6.9302401355E-04 + progress = 0.001789 -RE_410 = 6.9250176736E-04 + progress = 0.000754 -RE_411 = 6.9235771511E-04 + progress = 0.000208 -RE_412 = 6.7290450173E-04 + progress = 0.028097 -RE_413 = 6.7129923742E-04 + progress = 0.002386 -RE_414 = 6.6928968377E-04 + progress = 0.002994 -RE_415 = 6.6723486821E-04 + progress = 0.003070 -RE_416 = 6.4955226967E-04 + progress = 0.026501 -RE_417 = 6.3983916953E-04 + progress = 0.014954 -RE_418 = 6.3377003328E-04 + progress = 0.009485 -RE_419 = 6.2661080416E-04 + progress = 0.011296 -RE_420 = 6.2796599510E-04 - progress =-0.002163 -RE_421 = 6.3119706602E-04 - progress =-0.005145 -RE_422 = 6.3324539010E-04 - progress =-0.003245 -RE_423 = 6.3483948557E-04 - progress =-0.002517 -RE_424 = 6.3241260001E-04 -+ progress = 0.003823 -RE_425 = 6.2375314153E-04 + progress = 0.013693 -RE_426 = 6.2666663643E-04 - progress =-0.004671 -RE_427 = 6.3451862469E-04 - progress =-0.012530 -RE_428 = 6.2192422614E-04 + progress = 0.019849 -RE_429 = 6.1889351891E-04 + progress = 0.004873 -RE_430 = 6.1683243946E-04 + progress = 0.003330 -RE_431 = 6.2327691579E-04 - progress =-0.010448 -RE_432 = 6.1373772469E-04 + progress = 0.015305 -RE_433 = 6.1309536174E-04 + progress = 0.001047 -RE_434 = 6.1459406829E-04 - progress =-0.002444 -RE_435 = 5.9406314226E-04 + progress = 0.033406 -RE_436 = 5.9049905841E-04 + progress = 0.006000 -RE_437 = 5.8527241112E-04 + progress = 0.008851 -RE_438 = 5.7981314417E-04 + progress = 0.009328 -RE_439 = 5.7928012480E-04 + progress = 0.000919 -RE_440 = 5.7711498989E-04 + progress = 0.003738 -RE_441 = 5.5421165826E-04 + progress = 0.039686 -RE_442 = 5.4037568373E-04 + progress = 0.024965 -RE_443 = 5.0743656324E-04 + progress = 0.060956 -RE_444 = 4.9557168412E-04 + progress = 0.023382 -RE_445 = 4.6052809675E-04 + progress = 0.070713 -RE_446 = 4.4069499172E-04 + progress = 0.043066 -RE_447 = 4.2371205244E-04 + progress = 0.038537 -RE_448 = 4.2282403731E-04 + progress = 0.002096 -RE_449 = 4.1942327739E-04 + progress = 0.008043 -RE_450 = 3.9125366718E-04 + progress = 0.067163 -RE_451 = 3.8674307073E-04 + progress = 0.011529 -RE_452 = 3.8174537717E-04 + progress = 0.012923 -RE_453 = 3.5703972522E-04 + progress = 0.064718 -RE_454 = 3.5047304028E-04 + progress = 0.018392 -RE_455 = 3.4587257436E-04 + progress = 0.013126 -RE_456 = 3.2769938694E-04 + progress = 0.052543 -RE_457 = 3.1328949816E-04 + progress = 0.043973 -RE_458 = 3.1313003435E-04 + progress = 0.000509 -RE_459 = 3.0780152693E-04 + progress = 0.017017 -RE_460 = 3.0710926406E-04 + progress = 0.002249 -RE_461 = 3.0356084845E-04 + progress = 0.011554 -RE_462 = 2.9376153143E-04 + progress = 0.032281 -RE_463 = 2.8644252290E-04 + progress = 0.024915 -RE_464 = 2.8337345271E-04 + progress = 0.010714 -RE_465 = 2.8164835311E-04 + progress = 0.006088 -RE_466 = 2.7433125098E-04 + progress = 0.025980 -RE_467 = 2.7489162348E-04 - progress =-0.002043 -RE_468 = 2.7572779669E-04 - progress =-0.003042 -RE_469 = 2.7491375137E-04 -+ progress = 0.002952 -RE_470 = 2.7323720438E-04 + progress = 0.006098 -RE_471 = 2.7344541601E-04 - progress =-0.000762 -RE_472 = 2.7352634406E-04 - progress =-0.000296 -RE_473 = 2.7458182461E-04 - progress =-0.003859 -RE_474 = 2.7504674155E-04 - progress =-0.001693 -RE_475 = 2.7619711943E-04 - progress =-0.004182 -RE_476 = 2.7791869663E-04 - progress =-0.006233 -RE_477 = 2.7856404816E-04 - progress =-0.002322 -RE_478 = 2.8057677687E-04 - progress =-0.007225 -RE_479 = 2.8097110844E-04 - progress =-0.001405 -RE_480 = 2.8086842115E-04 -+ progress = 0.000365 -RE_481 = 2.8090174489E-04 - progress =-0.000119 -RE_482 = 2.8011917089E-04 -+ progress = 0.002786 -RE_483 = 2.7951168539E-04 -+ progress = 0.002169 -RE_484 = 2.7976101107E-04 - progress =-0.000892 -RE_485 = 2.7957688608E-04 -+ progress = 0.000658 -RE_486 = 2.7964651709E-04 - progress =-0.000249 -RE_487 = 2.7963329445E-04 -+ progress = 0.000047 -RE_488 = 2.7968752394E-04 - progress =-0.000194 -RE_489 = 2.7967834406E-04 -+ progress = 0.000033 -RE_490 = 2.7961714131E-04 -+ progress = 0.000219 -RE_491 = 2.7952312049E-04 -+ progress = 0.000336 -RE_492 = 2.7939832300E-04 -+ progress = 0.000446 -RE_493 = 2.7952721128E-04 - progress =-0.000461 -RE_494 = 2.7952245245E-04 -+ progress = 0.000017 -RE_495 = 2.7951061677E-04 -+ progress = 0.000042 -RE_496 = 2.7931651218E-04 -+ progress = 0.000694 -RE_497 = 2.7872624045E-04 -+ progress = 0.002113 -RE_498 = 2.7759874437E-04 -+ progress = 0.004045 -RE_499 = 2.7426732103E-04 -+ progress = 0.012001 -RE_500 = 2.7115343803E-04 + progress = 0.011353 -RE_501 = 2.7003462356E-04 + progress = 0.004126 -RE_502 = 2.6991609410E-04 + progress = 0.000439 -RE_503 = 2.6417927786E-04 + progress = 0.021254 -RE_504 = 2.6317094296E-04 + progress = 0.003817 -RE_505 = 2.6020167663E-04 + progress = 0.011283 -RE_506 = 2.5603097013E-04 + progress = 0.016029 -RE_507 = 2.5333933149E-04 + progress = 0.010513 -RE_508 = 2.5030832549E-04 + progress = 0.011964 -RE_509 = 2.4819505577E-04 + progress = 0.008443 -RE_510 = 2.4678815640E-04 + progress = 0.005669 -RE_511 = 2.4600109357E-04 + progress = 0.003189 -RE_512 = 2.4397121767E-04 + progress = 0.008251 -RE_513 = 2.4242155900E-04 + progress = 0.006352 -RE_514 = 2.4128992868E-04 + progress = 0.004668 -RE_515 = 2.3742073590E-04 + progress = 0.016035 -RE_516 = 2.3622675408E-04 + progress = 0.005029 -RE_517 = 2.3066933904E-04 + progress = 0.023526 -RE_518 = 2.2860622608E-04 + progress = 0.008944 -RE_519 = 2.2692772327E-04 + progress = 0.007342 -RE_520 = 2.2172798966E-04 + progress = 0.022914 -RE_521 = 2.1291788480E-04 + progress = 0.039734 -RE_522 = 2.1174420740E-04 + progress = 0.005512 -RE_523 = 2.0341874257E-04 + progress = 0.039319 -RE_524 = 1.9639703606E-04 + progress = 0.034518 -RE_525 = 1.9595897805E-04 + progress = 0.002230 -RE_526 = 1.8553734598E-04 + progress = 0.053183 -RE_527 = 1.8029425947E-04 + progress = 0.028259 -RE_528 = 1.7339231384E-04 + progress = 0.038282 -RE_529 = 1.7083892859E-04 + progress = 0.014726 -RE_530 = 1.6752582332E-04 + progress = 0.019393 -RE_531 = 1.3207220048E-04 + progress = 0.211631 -RE_532 = 1.1219691462E-04 + progress = 0.150488 -RE_533 = 1.0981494229E-04 + progress = 0.021230 -RE_534 = 1.0943420254E-04 + progress = 0.003467 -RE_535 = 1.0791862814E-04 + progress = 0.013849 -RE_536 = 1.0808623836E-04 - progress =-0.001553 -RE_537 = 1.0424128313E-04 + progress = 0.035573 -RE_538 = 1.0435447073E-04 - progress =-0.001086 -RE_539 = 1.0381922971E-04 + progress = 0.005129 -RE_540 = 1.0346473791E-04 + progress = 0.003415 -RE_541 = 9.8715441887E-05 + progress = 0.045903 -RE_542 = 9.5825580434E-05 + progress = 0.029275 -RE_543 = 9.4757274761E-05 + progress = 0.011148 -RE_544 = 9.2000299671E-05 + progress = 0.029095 -RE_545 = 9.1329889380E-05 + progress = 0.007287 -RE_546 = 9.1956807616E-05 - progress =-0.006864 -RE_547 = 9.2758686063E-05 - progress =-0.008720 -RE_548 = 8.9377487361E-05 + progress = 0.036452 -RE_549 = 9.0235844850E-05 - progress =-0.009604 -RE_550 = 9.1471775730E-05 - progress =-0.013697 -RE_551 = 8.8686118879E-05 + progress = 0.030454 -RE_552 = 8.7629874121E-05 + progress = 0.011910 -RE_553 = 8.7069209010E-05 + progress = 0.006398 -RE_554 = 8.6889331551E-05 + progress = 0.002066 -RE_555 = 8.7010865324E-05 - progress =-0.001399 -RE_556 = 8.7024611368E-05 - progress =-0.000158 -RE_557 = 8.6394234565E-05 + progress = 0.007244 -RE_558 = 8.6075916900E-05 + progress = 0.003684 -RE_559 = 8.5989727814E-05 + progress = 0.001001 -RE_560 = 8.4234036405E-05 + progress = 0.020417 -RE_561 = 8.3207393629E-05 + progress = 0.012188 -RE_562 = 8.2234574778E-05 + progress = 0.011691 -RE_563 = 8.1948703874E-05 + progress = 0.003476 -RE_564 = 7.8853973158E-05 + progress = 0.037764 -RE_565 = 7.7338111469E-05 + progress = 0.019224 -RE_566 = 7.6047630767E-05 + progress = 0.016686 -RE_567 = 7.5696734625E-05 + progress = 0.004614 -RE_568 = 7.5715390755E-05 - progress =-0.000246 -RE_569 = 7.5729858020E-05 - progress =-0.000191 -RE_570 = 7.3673236434E-05 + progress = 0.027157 -RE_571 = 7.3676835303E-05 - progress =-0.000049 -RE_572 = 7.3642087075E-05 + progress = 0.000472 -RE_573 = 7.3092621447E-05 + progress = 0.007461 -RE_574 = 7.2924877721E-05 + progress = 0.002295 -RE_575 = 7.2111949501E-05 + progress = 0.011147 -RE_576 = 7.1861926399E-05 + progress = 0.003467 -RE_577 = 7.1307732856E-05 + progress = 0.007712 -RE_578 = 7.0357840780E-05 + progress = 0.013321 -RE_579 = 6.9783430469E-05 + progress = 0.008164 -RE_580 = 6.9314601677E-05 + progress = 0.006718 -RE_581 = 6.8748123015E-05 + progress = 0.008173 -RE_582 = 6.8587598219E-05 + progress = 0.002335 -RE_583 = 6.8530930884E-05 + progress = 0.000826 -RE_584 = 6.8360683947E-05 + progress = 0.002484 -RE_585 = 6.8054836021E-05 + progress = 0.004474 -RE_586 = 6.6517246918E-05 + progress = 0.022593 -RE_587 = 6.5081523001E-05 + progress = 0.021584 -RE_588 = 6.3558463017E-05 + progress = 0.023402 -RE_589 = 6.2089308093E-05 + progress = 0.023115 -RE_590 = 6.1630118577E-05 + progress = 0.007396 -RE_591 = 5.6502802007E-05 + progress = 0.083195 -RE_592 = 5.4347061277E-05 + progress = 0.038153 -RE_593 = 5.0988426110E-05 + progress = 0.061800 -RE_594 = 4.7215523335E-05 + progress = 0.073995 -RE_595 = 4.4206773150E-05 + progress = 0.063724 -RE_596 = 4.3474894834E-05 + progress = 0.016556 -RE_597 = 4.1604221476E-05 + progress = 0.043029 -RE_598 = 3.7331487601E-05 + progress = 0.102700 -RE_599 = 3.6779981342E-05 + progress = 0.014773 -RE_600 = 3.0854104192E-05 + progress = 0.161117 -RE_601 = 3.0730346726E-05 + progress = 0.004011 -RE_602 = 3.0582314545E-05 + progress = 0.004817 -RE_603 = 2.8736528948E-05 + progress = 0.060355 -RE_604 = 2.8405002691E-05 + progress = 0.011537 -RE_605 = 2.8151115031E-05 + progress = 0.008938 -RE_606 = 2.3445156817E-05 + progress = 0.167168 -RE_607 = 2.2293824679E-05 + progress = 0.049107 -RE_608 = 1.9796409107E-05 + progress = 0.112023 -RE_609 = 1.9284241149E-05 + progress = 0.025872 -RE_610 = 1.9287239935E-05 - progress =-0.000156 -RE_611 = 1.5336301290E-05 + progress = 0.204847 -RE_612 = 1.3850698482E-05 + progress = 0.096868 -RE_613 = 1.3003399001E-05 + progress = 0.061174 -RE_614 = 1.2778936017E-05 + progress = 0.017262 -RE_615 = 1.2991984699E-05 - progress =-0.016672 -RE_616 = 1.2965391415E-05 -+ progress = 0.002047 -RE_617 = 1.2653655407E-05 + progress = 0.024044 -RE_618 = 1.2485555100E-05 + progress = 0.013285 -RE_619 = 1.2415615889E-05 + progress = 0.005602 -RE_620 = 1.2528928389E-05 - progress =-0.009127 -RE_621 = 1.2653220406E-05 - progress =-0.009920 -RE_622 = 1.2578160019E-05 -+ progress = 0.005932 -RE_623 = 1.2381478975E-05 + progress = 0.015637 -RE_624 = 1.2199303486E-05 + progress = 0.014714 -RE_625 = 1.2218484797E-05 - progress =-0.001572 -RE_626 = 1.2088253920E-05 + progress = 0.010659 -RE_627 = 1.2071326257E-05 + progress = 0.001400 -RE_628 = 1.1986736778E-05 + progress = 0.007007 -RE_629 = 1.1997173871E-05 - progress =-0.000871 -RE_630 = 1.2035443479E-05 - progress =-0.003190 -RE_631 = 1.2072851813E-05 - progress =-0.003108 -RE_632 = 1.2032977996E-05 -+ progress = 0.003303 -RE_633 = 1.2006019268E-05 -+ progress = 0.002240 -RE_634 = 1.1970631590E-05 + progress = 0.002947 -RE_635 = 1.1969223056E-05 + progress = 0.000118 -RE_636 = 1.1976665977E-05 - progress =-0.000622 -RE_637 = 1.1960343330E-05 + progress = 0.001363 -RE_638 = 1.1958507296E-05 + progress = 0.000154 -RE_639 = 1.1801427848E-05 + progress = 0.013135 -RE_640 = 1.1680015941E-05 + progress = 0.010288 -RE_641 = 1.1669962464E-05 + progress = 0.000861 -RE_642 = 1.1526181249E-05 + progress = 0.012321 -RE_643 = 1.1350398481E-05 + progress = 0.015251 -RE_644 = 1.1011128801E-05 + progress = 0.029891 -RE_645 = 1.1007364175E-05 + progress = 0.000342 -RE_646 = 1.0970474411E-05 + progress = 0.003351 -RE_647 = 1.0905666235E-05 + progress = 0.005908 -RE_648 = 1.0831696215E-05 + progress = 0.006783 -RE_649 = 1.0756292838E-05 + progress = 0.006961 -RE_650 = 1.0650436328E-05 + progress = 0.009841 -RE_651 = 1.0525645193E-05 + progress = 0.011717 -RE_652 = 1.0525768830E-05 - progress =-0.000012 -RE_653 = 1.0517481857E-05 + progress = 0.000787 -RE_654 = 1.0535503167E-05 - progress =-0.001713 -RE_655 = 1.0457825907E-05 + progress = 0.007373 -RE_656 = 1.0218493183E-05 + progress = 0.022886 -RE_657 = 1.0070732328E-05 + progress = 0.014460 -RE_658 = 9.6945550259E-06 + progress = 0.037354 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 658 -Total number of matrix-vector products: 658 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.9041 ---Everything below is processor times-- -Total time: 0.8991 - Initialization time: 0.0282 - init interaction: 0.0000 - init Dmatrix: 0.0055 - FFT setup: 0.0220 - make particle: 0.0001 - Internal fields: 0.8701 - one solution: 0.8701 - matvec products: 0.8424 - incident beam: 0.0006 - init solver: 0.0018 - one iteration: 0.0016 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.25/CrossSec-Y deleted file mode 100644 index 97faed8a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.25/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.441335225e-24 -Qext = 7.843575729e-29 -Cabs = 9.462353019e-25 -Qabs = 5.149300537e-29 -Cenh = 1.4413352249E-24 -Crad = 4.9509992294E-25 - -EELS and Cathodoluminescence - -Peels = 3.1934965031E-03 -Pcl = 1.0969688698E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.25/log deleted file mode 100644 index b0c14a7a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.25/log +++ /dev/null @@ -1,698 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.25 -grid 11 -lambda 381.4898413034192 -m 0.05 1.86 ' -lambda: 381.4898413 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 0.05+1.86i -Dipoles/lambda: 27.9759 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.259642797 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:1831.714625+156.5463411i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 8.5629567156E-01 + progress = 0.143704 -RE_002 = 8.1470771192E-01 + progress = 0.048567 -RE_003 = 8.3388518962E-01 - progress =-0.023539 -RE_004 = 8.4990062819E-01 - progress =-0.019206 -RE_005 = 8.5840036407E-01 - progress =-0.010001 -RE_006 = 8.5431992501E-01 -+ progress = 0.004754 -RE_007 = 7.8586934848E-01 + progress = 0.080123 -RE_008 = 7.5187994531E-01 + progress = 0.043251 -RE_009 = 6.4784759687E-01 + progress = 0.138363 -RE_010 = 5.5562683874E-01 + progress = 0.142349 -RE_011 = 5.3206353021E-01 + progress = 0.042409 -RE_012 = 5.3063616399E-01 + progress = 0.002683 -RE_013 = 5.1997206534E-01 + progress = 0.020097 -RE_014 = 4.8061417402E-01 + progress = 0.075692 -RE_015 = 4.5594576335E-01 + progress = 0.051327 -RE_016 = 4.0398814593E-01 + progress = 0.113956 -RE_017 = 3.9185982227E-01 + progress = 0.030021 -RE_018 = 3.8565419413E-01 + progress = 0.015836 -RE_019 = 3.8563281261E-01 + progress = 0.000055 -RE_020 = 3.6538464218E-01 + progress = 0.052506 -RE_021 = 3.5975978704E-01 + progress = 0.015394 -RE_022 = 3.5145579748E-01 + progress = 0.023082 -RE_023 = 3.4850849162E-01 + progress = 0.008386 -RE_024 = 3.2746376037E-01 + progress = 0.060385 -RE_025 = 3.2666587857E-01 + progress = 0.002437 -RE_026 = 3.2586450039E-01 + progress = 0.002453 -RE_027 = 3.2272752091E-01 + progress = 0.009627 -RE_028 = 2.9122078629E-01 + progress = 0.097626 -RE_029 = 2.7590988709E-01 + progress = 0.052575 -RE_030 = 2.7497210552E-01 + progress = 0.003399 -RE_031 = 2.7423470380E-01 + progress = 0.002682 -RE_032 = 2.7308013087E-01 + progress = 0.004210 -RE_033 = 2.7279753457E-01 + progress = 0.001035 -RE_034 = 2.7356526648E-01 - progress =-0.002814 -RE_035 = 2.7095026954E-01 + progress = 0.009559 -RE_036 = 2.3905708987E-01 + progress = 0.117709 -RE_037 = 2.1708644252E-01 + progress = 0.091905 -RE_038 = 2.0736988350E-01 + progress = 0.044759 -RE_039 = 2.0210115182E-01 + progress = 0.025407 -RE_040 = 1.9197157268E-01 + progress = 0.050121 -RE_041 = 1.8794580785E-01 + progress = 0.020971 -RE_042 = 1.8481844161E-01 + progress = 0.016640 -RE_043 = 1.8174003436E-01 + progress = 0.016656 -RE_044 = 1.7731291738E-01 + progress = 0.024360 -RE_045 = 1.7722025220E-01 + progress = 0.000523 -RE_046 = 1.7738072134E-01 - progress =-0.000905 -RE_047 = 1.7785686048E-01 - progress =-0.002684 -RE_048 = 1.7850975063E-01 - progress =-0.003671 -RE_049 = 1.7927244992E-01 - progress =-0.004273 -RE_050 = 1.8057170955E-01 - progress =-0.007247 -RE_051 = 1.8144191670E-01 - progress =-0.004819 -RE_052 = 1.8228178628E-01 - progress =-0.004629 -RE_053 = 1.8163726869E-01 -+ progress = 0.003536 -RE_054 = 1.8134106903E-01 -+ progress = 0.001631 -RE_055 = 1.7957886755E-01 -+ progress = 0.009718 -RE_056 = 1.7801899949E-01 -+ progress = 0.008686 -RE_057 = 1.7726771460E-01 -+ progress = 0.004220 -RE_058 = 1.7658856839E-01 + progress = 0.003831 -RE_059 = 1.7615073426E-01 + progress = 0.002479 -RE_060 = 1.7565325707E-01 + progress = 0.002824 -RE_061 = 1.7524404654E-01 + progress = 0.002330 -RE_062 = 1.7496396452E-01 + progress = 0.001598 -RE_063 = 1.7474317832E-01 + progress = 0.001262 -RE_064 = 1.7486318144E-01 - progress =-0.000687 -RE_065 = 1.7484617251E-01 -+ progress = 0.000097 -RE_066 = 1.7495849114E-01 - progress =-0.000642 -RE_067 = 1.7502584828E-01 - progress =-0.000385 -RE_068 = 1.7510944559E-01 - progress =-0.000478 -RE_069 = 1.7526029662E-01 - progress =-0.000861 -RE_070 = 1.7524925179E-01 -+ progress = 0.000063 -RE_071 = 1.7537210225E-01 - progress =-0.000701 -RE_072 = 1.7554319224E-01 - progress =-0.000976 -RE_073 = 1.7588869069E-01 - progress =-0.001968 -RE_074 = 1.7690094067E-01 - progress =-0.005755 -RE_075 = 1.7757963566E-01 - progress =-0.003837 -RE_076 = 1.7864647555E-01 - progress =-0.006008 -RE_077 = 1.7879434346E-01 - progress =-0.000828 -RE_078 = 1.7890351618E-01 - progress =-0.000611 -RE_079 = 1.7990556781E-01 - progress =-0.005601 -RE_080 = 1.8040794927E-01 - progress =-0.002792 -RE_081 = 1.8036480413E-01 -+ progress = 0.000239 -RE_082 = 1.8046334966E-01 - progress =-0.000546 -RE_083 = 1.8057396164E-01 - progress =-0.000613 -RE_084 = 1.8058340622E-01 - progress =-0.000052 -RE_085 = 1.8041709432E-01 -+ progress = 0.000921 -RE_086 = 1.8063244183E-01 - progress =-0.001194 -RE_087 = 1.8043805129E-01 -+ progress = 0.001076 -RE_088 = 1.8039099569E-01 -+ progress = 0.000261 -RE_089 = 1.8047876805E-01 - progress =-0.000487 -RE_090 = 1.8036568359E-01 -+ progress = 0.000627 -RE_091 = 1.8027041271E-01 -+ progress = 0.000528 -RE_092 = 1.7968535671E-01 -+ progress = 0.003245 -RE_093 = 1.7915002584E-01 -+ progress = 0.002979 -RE_094 = 1.7863894071E-01 -+ progress = 0.002853 -RE_095 = 1.7854885034E-01 -+ progress = 0.000504 -RE_096 = 1.7829827821E-01 -+ progress = 0.001403 -RE_097 = 1.7824630163E-01 -+ progress = 0.000292 -RE_098 = 1.7823800822E-01 -+ progress = 0.000047 -RE_099 = 1.7821683989E-01 -+ progress = 0.000119 -RE_100 = 1.7821572913E-01 -+ progress = 0.000006 -RE_101 = 1.7797004666E-01 -+ progress = 0.001379 -RE_102 = 1.7775815534E-01 -+ progress = 0.001191 -RE_103 = 1.7566418792E-01 -+ progress = 0.011780 -RE_104 = 1.7412354282E-01 + progress = 0.008770 -RE_105 = 1.7184453058E-01 + progress = 0.013088 -RE_106 = 1.7051603898E-01 + progress = 0.007731 -RE_107 = 1.6934799859E-01 + progress = 0.006850 -RE_108 = 1.6721578598E-01 + progress = 0.012591 -RE_109 = 1.6553188178E-01 + progress = 0.010070 -RE_110 = 1.6532018577E-01 + progress = 0.001279 -RE_111 = 1.6515762246E-01 + progress = 0.000983 -RE_112 = 1.6457050269E-01 + progress = 0.003555 -RE_113 = 1.6377352327E-01 + progress = 0.004843 -RE_114 = 1.6142473894E-01 + progress = 0.014342 -RE_115 = 1.6032884715E-01 + progress = 0.006789 -RE_116 = 1.6039482999E-01 - progress =-0.000412 -RE_117 = 1.5803024877E-01 + progress = 0.014742 -RE_118 = 1.5573421543E-01 + progress = 0.014529 -RE_119 = 1.5492233741E-01 + progress = 0.005213 -RE_120 = 1.5476690510E-01 + progress = 0.001003 -RE_121 = 1.5429209242E-01 + progress = 0.003068 -RE_122 = 1.5383951112E-01 + progress = 0.002933 -RE_123 = 1.5211728956E-01 + progress = 0.011195 -RE_124 = 1.5118190650E-01 + progress = 0.006149 -RE_125 = 1.5056577558E-01 + progress = 0.004075 -RE_126 = 1.4977796780E-01 + progress = 0.005232 -RE_127 = 1.4775988870E-01 + progress = 0.013474 -RE_128 = 1.4391088516E-01 + progress = 0.026049 -RE_129 = 1.3880275221E-01 + progress = 0.035495 -RE_130 = 1.3516904841E-01 + progress = 0.026179 -RE_131 = 1.2387959979E-01 + progress = 0.083521 -RE_132 = 1.2196368889E-01 + progress = 0.015466 -RE_133 = 1.1941945245E-01 + progress = 0.020861 -RE_134 = 1.1290259267E-01 + progress = 0.054571 -RE_135 = 1.0475965927E-01 + progress = 0.072124 -RE_136 = 1.0329588429E-01 + progress = 0.013973 -RE_137 = 1.0066860273E-01 + progress = 0.025435 -RE_138 = 9.7890380405E-02 + progress = 0.027598 -RE_139 = 9.5463107403E-02 + progress = 0.024796 -RE_140 = 9.3241243160E-02 + progress = 0.023275 -RE_141 = 9.0837435327E-02 + progress = 0.025781 -RE_142 = 8.9658056517E-02 + progress = 0.012983 -RE_143 = 8.9652085718E-02 + progress = 0.000067 -RE_144 = 8.9342292714E-02 + progress = 0.003456 -RE_145 = 8.9343930695E-02 - progress =-0.000018 -RE_146 = 8.8961548157E-02 + progress = 0.004280 -RE_147 = 8.8744026927E-02 + progress = 0.002445 -RE_148 = 8.8159854965E-02 + progress = 0.006583 -RE_149 = 8.7617902555E-02 + progress = 0.006147 -RE_150 = 8.6117725852E-02 + progress = 0.017122 -RE_151 = 8.6154157839E-02 - progress =-0.000423 -RE_152 = 8.6159881481E-02 - progress =-0.000066 -RE_153 = 8.5397635735E-02 + progress = 0.008847 -RE_154 = 8.4522210368E-02 + progress = 0.010251 -RE_155 = 8.4448428524E-02 + progress = 0.000873 -RE_156 = 8.4295573886E-02 + progress = 0.001810 -RE_157 = 8.4216262174E-02 + progress = 0.000941 -RE_158 = 8.4149975875E-02 + progress = 0.000787 -RE_159 = 8.3868896274E-02 + progress = 0.003340 -RE_160 = 8.3671926159E-02 + progress = 0.002349 -RE_161 = 8.3436822923E-02 + progress = 0.002810 -RE_162 = 8.3468555559E-02 - progress =-0.000380 -RE_163 = 8.3539709070E-02 - progress =-0.000852 -RE_164 = 8.3588718100E-02 - progress =-0.000587 -RE_165 = 8.3830906727E-02 - progress =-0.002897 -RE_166 = 8.4025889360E-02 - progress =-0.002326 -RE_167 = 8.4253321038E-02 - progress =-0.002707 -RE_168 = 8.4406943290E-02 - progress =-0.001823 -RE_169 = 8.4444429794E-02 - progress =-0.000444 -RE_170 = 8.4544590093E-02 - progress =-0.001186 -RE_171 = 8.4596190497E-02 - progress =-0.000610 -RE_172 = 8.4434873406E-02 -+ progress = 0.001907 -RE_173 = 8.4436736974E-02 - progress =-0.000022 -RE_174 = 8.3963232180E-02 -+ progress = 0.005608 -RE_175 = 8.3004422189E-02 + progress = 0.011419 -RE_176 = 8.2688885256E-02 + progress = 0.003801 -RE_177 = 8.2678616352E-02 + progress = 0.000124 -RE_178 = 8.2318678723E-02 + progress = 0.004353 -RE_179 = 8.1103352207E-02 + progress = 0.014764 -RE_180 = 7.9472403911E-02 + progress = 0.020110 -RE_181 = 7.8630480540E-02 + progress = 0.010594 -RE_182 = 7.5962042968E-02 + progress = 0.033936 -RE_183 = 7.4606464803E-02 + progress = 0.017845 -RE_184 = 7.2759361448E-02 + progress = 0.024758 -RE_185 = 7.2420175701E-02 + progress = 0.004662 -RE_186 = 7.0506737276E-02 + progress = 0.026421 -RE_187 = 6.7349781464E-02 + progress = 0.044775 -RE_188 = 6.7267873944E-02 + progress = 0.001216 -RE_189 = 6.3741279066E-02 + progress = 0.052426 -RE_190 = 6.1443527032E-02 + progress = 0.036048 -RE_191 = 5.9501145063E-02 + progress = 0.031612 -RE_192 = 5.7831811421E-02 + progress = 0.028055 -RE_193 = 5.6512047971E-02 + progress = 0.022821 -RE_194 = 5.6321533903E-02 + progress = 0.003371 -RE_195 = 5.5035100927E-02 + progress = 0.022841 -RE_196 = 5.3904290460E-02 + progress = 0.020547 -RE_197 = 5.3384007429E-02 + progress = 0.009652 -RE_198 = 5.1617423199E-02 + progress = 0.033092 -RE_199 = 4.9917074368E-02 + progress = 0.032941 -RE_200 = 4.8440229256E-02 + progress = 0.029586 -RE_201 = 4.6761412562E-02 + progress = 0.034657 -RE_202 = 4.4124756988E-02 + progress = 0.056385 -RE_203 = 4.3394650978E-02 + progress = 0.016546 -RE_204 = 4.2983959881E-02 + progress = 0.009464 -RE_205 = 4.2845242409E-02 + progress = 0.003227 -RE_206 = 4.2293579773E-02 + progress = 0.012876 -RE_207 = 4.2293433588E-02 + progress = 0.000003 -RE_208 = 4.2305279225E-02 - progress =-0.000280 -RE_209 = 4.2337009644E-02 - progress =-0.000750 -RE_210 = 4.2394436339E-02 - progress =-0.001356 -RE_211 = 4.2062623181E-02 + progress = 0.007827 -RE_212 = 4.1626333112E-02 + progress = 0.010372 -RE_213 = 4.1358409022E-02 + progress = 0.006436 -RE_214 = 3.7555092477E-02 + progress = 0.091960 -RE_215 = 3.3097244117E-02 + progress = 0.118702 -RE_216 = 3.1708372350E-02 + progress = 0.041963 -RE_217 = 3.0503920436E-02 + progress = 0.037985 -RE_218 = 2.9347219633E-02 + progress = 0.037920 -RE_219 = 2.9107157551E-02 + progress = 0.008180 -RE_220 = 2.8731590101E-02 + progress = 0.012903 -RE_221 = 2.8662952042E-02 + progress = 0.002389 -RE_222 = 2.8676373824E-02 - progress =-0.000468 -RE_223 = 2.8660219639E-02 + progress = 0.000563 -RE_224 = 2.5415080119E-02 + progress = 0.113228 -RE_225 = 2.3989947954E-02 + progress = 0.056074 -RE_226 = 1.8817387333E-02 + progress = 0.215614 -RE_227 = 1.8693807638E-02 + progress = 0.006567 -RE_228 = 1.8668160723E-02 + progress = 0.001372 -RE_229 = 1.8848328265E-02 - progress =-0.009651 -RE_230 = 1.8892781804E-02 - progress =-0.002358 -RE_231 = 1.8568790729E-02 + progress = 0.017149 -RE_232 = 1.8441314739E-02 + progress = 0.006865 -RE_233 = 1.7745812104E-02 + progress = 0.037714 -RE_234 = 1.7345568205E-02 + progress = 0.022554 -RE_235 = 1.7004429839E-02 + progress = 0.019667 -RE_236 = 1.6000123312E-02 + progress = 0.059061 -RE_237 = 1.5197550466E-02 + progress = 0.050160 -RE_238 = 1.4878941408E-02 + progress = 0.020965 -RE_239 = 1.4574305992E-02 + progress = 0.020474 -RE_240 = 1.4263443767E-02 + progress = 0.021329 -RE_241 = 1.4031773627E-02 + progress = 0.016242 -RE_242 = 1.3980932969E-02 + progress = 0.003623 -RE_243 = 1.3642141553E-02 + progress = 0.024232 -RE_244 = 1.2949469289E-02 + progress = 0.050774 -RE_245 = 1.2728844389E-02 + progress = 0.017037 -RE_246 = 1.2539107197E-02 + progress = 0.014906 -RE_247 = 1.2328320224E-02 + progress = 0.016810 -RE_248 = 1.2249240365E-02 + progress = 0.006414 -RE_249 = 1.2046193157E-02 + progress = 0.016576 -RE_250 = 1.1745639687E-02 + progress = 0.024950 -RE_251 = 1.1670342628E-02 + progress = 0.006411 -RE_252 = 1.1383717786E-02 + progress = 0.024560 -RE_253 = 1.1070336552E-02 + progress = 0.027529 -RE_254 = 1.0890857579E-02 + progress = 0.016213 -RE_255 = 1.0812243546E-02 + progress = 0.007218 -RE_256 = 1.0818736546E-02 - progress =-0.000601 -RE_257 = 1.0861230929E-02 - progress =-0.003928 -RE_258 = 1.0880990445E-02 - progress =-0.001819 -RE_259 = 1.1010886345E-02 - progress =-0.011938 -RE_260 = 1.1143844395E-02 - progress =-0.012075 -RE_261 = 1.1079671512E-02 -+ progress = 0.005759 -RE_262 = 1.1287036994E-02 - progress =-0.018716 -RE_263 = 1.1490039536E-02 - progress =-0.017985 -RE_264 = 1.1705234020E-02 - progress =-0.018729 -RE_265 = 1.1685940883E-02 -+ progress = 0.001648 -RE_266 = 1.1722195093E-02 - progress =-0.003102 -RE_267 = 1.1757227847E-02 - progress =-0.002989 -RE_268 = 1.1921878164E-02 - progress =-0.014004 -RE_269 = 1.1915131627E-02 -+ progress = 0.000566 -RE_270 = 1.1865244900E-02 -+ progress = 0.004187 -RE_271 = 1.1601196585E-02 -+ progress = 0.022254 -RE_272 = 1.0990644216E-02 -+ progress = 0.052628 -RE_273 = 1.0748310878E-02 + progress = 0.022049 -RE_274 = 1.0148883523E-02 + progress = 0.055769 -RE_275 = 8.9361814107E-03 + progress = 0.119491 -RE_276 = 8.3278187163E-03 + progress = 0.068079 -RE_277 = 7.7265322403E-03 + progress = 0.072202 -RE_278 = 7.6418664872E-03 + progress = 0.010958 -RE_279 = 7.6072700251E-03 + progress = 0.004527 -RE_280 = 7.4976928594E-03 + progress = 0.014404 -RE_281 = 7.6081082469E-03 - progress =-0.014727 -RE_282 = 7.7599522090E-03 - progress =-0.019958 -RE_283 = 7.2022772965E-03 + progress = 0.071866 -RE_284 = 7.1669918778E-03 + progress = 0.004899 -RE_285 = 7.0057864902E-03 + progress = 0.022493 -RE_286 = 6.8372696862E-03 + progress = 0.024054 -RE_287 = 6.8313755408E-03 + progress = 0.000862 -RE_288 = 6.5080460308E-03 + progress = 0.047330 -RE_289 = 6.4810657593E-03 + progress = 0.004146 -RE_290 = 6.3174264635E-03 + progress = 0.025249 -RE_291 = 6.0833563354E-03 + progress = 0.037052 -RE_292 = 6.1660585471E-03 - progress =-0.013595 -RE_293 = 5.8171499643E-03 + progress = 0.056585 -RE_294 = 5.6320035019E-03 + progress = 0.031828 -RE_295 = 5.1566513042E-03 + progress = 0.084402 -RE_296 = 4.5264529252E-03 + progress = 0.122211 -RE_297 = 4.1633273160E-03 + progress = 0.080223 -RE_298 = 3.9258082636E-03 + progress = 0.057050 -RE_299 = 3.8735834541E-03 + progress = 0.013303 -RE_300 = 3.8799305510E-03 - progress =-0.001639 -RE_301 = 3.7187924628E-03 + progress = 0.041531 -RE_302 = 3.6212825563E-03 + progress = 0.026221 -RE_303 = 3.5654614337E-03 + progress = 0.015415 -RE_304 = 3.5308966360E-03 + progress = 0.009694 -RE_305 = 3.5158168284E-03 + progress = 0.004271 -RE_306 = 3.5124791757E-03 + progress = 0.000949 -RE_307 = 3.5175405814E-03 - progress =-0.001441 -RE_308 = 3.5096900675E-03 + progress = 0.002232 -RE_309 = 3.4932522695E-03 + progress = 0.004684 -RE_310 = 3.4792827902E-03 + progress = 0.003999 -RE_311 = 3.4815518274E-03 - progress =-0.000652 -RE_312 = 3.4744827698E-03 + progress = 0.002030 -RE_313 = 3.4644900326E-03 + progress = 0.002876 -RE_314 = 3.4472881793E-03 + progress = 0.004965 -RE_315 = 3.4454306029E-03 + progress = 0.000539 -RE_316 = 3.4419033420E-03 + progress = 0.001024 -RE_317 = 3.4089080965E-03 + progress = 0.009586 -RE_318 = 3.4043326270E-03 + progress = 0.001342 -RE_319 = 3.3589570969E-03 + progress = 0.013329 -RE_320 = 3.3327883643E-03 + progress = 0.007791 -RE_321 = 3.3118186707E-03 + progress = 0.006292 -RE_322 = 3.3074344115E-03 + progress = 0.001324 -RE_323 = 3.2107547809E-03 + progress = 0.029231 -RE_324 = 3.1416677956E-03 + progress = 0.021517 -RE_325 = 3.0853276423E-03 + progress = 0.017933 -RE_326 = 3.0209365647E-03 + progress = 0.020870 -RE_327 = 2.9295373324E-03 + progress = 0.030255 -RE_328 = 2.7742692695E-03 + progress = 0.053001 -RE_329 = 2.6710787839E-03 + progress = 0.037196 -RE_330 = 2.6030922030E-03 + progress = 0.025453 -RE_331 = 2.5700438265E-03 + progress = 0.012696 -RE_332 = 2.5551944518E-03 + progress = 0.005778 -RE_333 = 2.5557388651E-03 - progress =-0.000213 -RE_334 = 2.5485132646E-03 + progress = 0.002827 -RE_335 = 2.5485667702E-03 - progress =-0.000021 -RE_336 = 2.5389205993E-03 + progress = 0.003785 -RE_337 = 2.5299818599E-03 + progress = 0.003521 -RE_338 = 2.5098509151E-03 + progress = 0.007957 -RE_339 = 2.5050465211E-03 + progress = 0.001914 -RE_340 = 2.5023986806E-03 + progress = 0.001057 -RE_341 = 2.5022734859E-03 + progress = 0.000050 -RE_342 = 2.5041537716E-03 - progress =-0.000751 -RE_343 = 2.5049334039E-03 - progress =-0.000311 -RE_344 = 2.5047531469E-03 -+ progress = 0.000072 -RE_345 = 2.5009408550E-03 + progress = 0.001522 -RE_346 = 2.4741699155E-03 + progress = 0.010704 -RE_347 = 2.4337686385E-03 + progress = 0.016329 -RE_348 = 2.4076149650E-03 + progress = 0.010746 -RE_349 = 2.4082993275E-03 - progress =-0.000284 -RE_350 = 2.3281835446E-03 + progress = 0.033267 -RE_351 = 2.2386094435E-03 + progress = 0.038474 -RE_352 = 2.2039598990E-03 + progress = 0.015478 -RE_353 = 2.0575433756E-03 + progress = 0.066433 -RE_354 = 2.0093845554E-03 + progress = 0.023406 -RE_355 = 1.9823791649E-03 + progress = 0.013440 -RE_356 = 1.9454962105E-03 + progress = 0.018605 -RE_357 = 1.9050367303E-03 + progress = 0.020796 -RE_358 = 1.8918748569E-03 + progress = 0.006909 -RE_359 = 1.8651136088E-03 + progress = 0.014145 -RE_360 = 1.8091777438E-03 + progress = 0.029991 -RE_361 = 1.8071830737E-03 + progress = 0.001103 -RE_362 = 1.7837372660E-03 + progress = 0.012974 -RE_363 = 1.7860703297E-03 - progress =-0.001308 -RE_364 = 1.6735189913E-03 + progress = 0.063016 -RE_365 = 1.6316884485E-03 + progress = 0.024996 -RE_366 = 1.4718246562E-03 + progress = 0.097974 -RE_367 = 1.3990203432E-03 + progress = 0.049465 -RE_368 = 1.3085816003E-03 + progress = 0.064644 -RE_369 = 1.2513908148E-03 + progress = 0.043704 -RE_370 = 1.2202004602E-03 + progress = 0.024925 -RE_371 = 1.1795859181E-03 + progress = 0.033285 -RE_372 = 1.1268506298E-03 + progress = 0.044707 -RE_373 = 1.0957356001E-03 + progress = 0.027612 -RE_374 = 1.0509916084E-03 + progress = 0.040835 -RE_375 = 1.0498244906E-03 + progress = 0.001110 -RE_376 = 1.0395918005E-03 + progress = 0.009747 -RE_377 = 1.0417323879E-03 - progress =-0.002059 -RE_378 = 1.0509209282E-03 - progress =-0.008820 -RE_379 = 1.0571376820E-03 - progress =-0.005916 -RE_380 = 1.0572037092E-03 - progress =-0.000062 -RE_381 = 1.0612079219E-03 - progress =-0.003788 -RE_382 = 1.0693257864E-03 - progress =-0.007650 -RE_383 = 1.0782708917E-03 - progress =-0.008365 -RE_384 = 1.0816638751E-03 - progress =-0.003147 -RE_385 = 1.0822923170E-03 - progress =-0.000581 -RE_386 = 1.0863668413E-03 - progress =-0.003765 -RE_387 = 1.0803202467E-03 -+ progress = 0.005566 -RE_388 = 1.0788675101E-03 -+ progress = 0.001345 -RE_389 = 1.0839874969E-03 - progress =-0.004746 -RE_390 = 1.0872858692E-03 - progress =-0.003043 -RE_391 = 1.0931536575E-03 - progress =-0.005397 -RE_392 = 1.0951436492E-03 - progress =-0.001820 -RE_393 = 1.0905940204E-03 -+ progress = 0.004154 -RE_394 = 1.0894591511E-03 -+ progress = 0.001041 -RE_395 = 1.0743570919E-03 -+ progress = 0.013862 -RE_396 = 1.0650733548E-03 -+ progress = 0.008641 -RE_397 = 1.0497638638E-03 -+ progress = 0.014374 -RE_398 = 1.0368029501E-03 + progress = 0.012347 -RE_399 = 1.0253190416E-03 + progress = 0.011076 -RE_400 = 1.0127857145E-03 + progress = 0.012224 -RE_401 = 1.0039630888E-03 + progress = 0.008711 -RE_402 = 1.0027128342E-03 + progress = 0.001245 -RE_403 = 1.0053633418E-03 - progress =-0.002643 -RE_404 = 1.0046620571E-03 -+ progress = 0.000698 -RE_405 = 9.9359897992E-04 + progress = 0.011012 -RE_406 = 9.8643298996E-04 + progress = 0.007212 -RE_407 = 9.8344691521E-04 + progress = 0.003027 -RE_408 = 9.6471691686E-04 + progress = 0.019045 -RE_409 = 9.4213228645E-04 + progress = 0.023411 -RE_410 = 9.3667012333E-04 + progress = 0.005798 -RE_411 = 9.1300856851E-04 + progress = 0.025261 -RE_412 = 9.0361238733E-04 + progress = 0.010291 -RE_413 = 8.7757052278E-04 + progress = 0.028820 -RE_414 = 8.6299044215E-04 + progress = 0.016614 -RE_415 = 8.4544704739E-04 + progress = 0.020329 -RE_416 = 8.1453722976E-04 + progress = 0.036560 -RE_417 = 7.9971093050E-04 + progress = 0.018202 -RE_418 = 7.9665706713E-04 + progress = 0.003819 -RE_419 = 7.9386790847E-04 + progress = 0.003501 -RE_420 = 7.9386351664E-04 + progress = 0.000006 -RE_421 = 7.9084594427E-04 + progress = 0.003801 -RE_422 = 7.8751886654E-04 + progress = 0.004207 -RE_423 = 7.8704361749E-04 + progress = 0.000603 -RE_424 = 7.8613646604E-04 + progress = 0.001153 -RE_425 = 7.8556313208E-04 + progress = 0.000729 -RE_426 = 7.8497668240E-04 + progress = 0.000747 -RE_427 = 7.8288719845E-04 + progress = 0.002662 -RE_428 = 7.8149957831E-04 + progress = 0.001772 -RE_429 = 7.8064053380E-04 + progress = 0.001099 -RE_430 = 7.7746641560E-04 + progress = 0.004066 -RE_431 = 7.6891841830E-04 + progress = 0.010995 -RE_432 = 7.6712745196E-04 + progress = 0.002329 -RE_433 = 7.6069451290E-04 + progress = 0.008386 -RE_434 = 7.6008144670E-04 + progress = 0.000806 -RE_435 = 7.4559479805E-04 + progress = 0.019059 -RE_436 = 7.3781092113E-04 + progress = 0.010440 -RE_437 = 7.3041836685E-04 + progress = 0.010020 -RE_438 = 7.1839299024E-04 + progress = 0.016464 -RE_439 = 6.9586742129E-04 + progress = 0.031355 -RE_440 = 6.6592798592E-04 + progress = 0.043025 -RE_441 = 6.5555224587E-04 + progress = 0.015581 -RE_442 = 6.5322561556E-04 + progress = 0.003549 -RE_443 = 6.1906853851E-04 + progress = 0.052290 -RE_444 = 5.7631825983E-04 + progress = 0.069056 -RE_445 = 5.1576262940E-04 + progress = 0.105073 -RE_446 = 4.5437722889E-04 + progress = 0.119019 -RE_447 = 4.3941792832E-04 + progress = 0.032923 -RE_448 = 4.3412050947E-04 + progress = 0.012056 -RE_449 = 4.0474688609E-04 + progress = 0.067662 -RE_450 = 4.0247882231E-04 + progress = 0.005604 -RE_451 = 3.9303718927E-04 + progress = 0.023459 -RE_452 = 3.8385942836E-04 + progress = 0.023351 -RE_453 = 3.8372724495E-04 + progress = 0.000344 -RE_454 = 3.7805077415E-04 + progress = 0.014793 -RE_455 = 3.7080822019E-04 + progress = 0.019158 -RE_456 = 3.6677947072E-04 + progress = 0.010865 -RE_457 = 3.5800622080E-04 + progress = 0.023920 -RE_458 = 3.4908072117E-04 + progress = 0.024931 -RE_459 = 3.4544772328E-04 + progress = 0.010407 -RE_460 = 3.4305775574E-04 + progress = 0.006918 -RE_461 = 3.3981400077E-04 + progress = 0.009455 -RE_462 = 3.3121026521E-04 + progress = 0.025319 -RE_463 = 3.2438976335E-04 + progress = 0.020593 -RE_464 = 3.0851813724E-04 + progress = 0.048928 -RE_465 = 3.0217037503E-04 + progress = 0.020575 -RE_466 = 2.8574138709E-04 + progress = 0.054370 -RE_467 = 2.6898768925E-04 + progress = 0.058632 -RE_468 = 2.6526773795E-04 + progress = 0.013829 -RE_469 = 2.6418999578E-04 + progress = 0.004063 -RE_470 = 2.6360572821E-04 + progress = 0.002212 -RE_471 = 2.6666544219E-04 - progress =-0.011607 -RE_472 = 2.6790226081E-04 - progress =-0.004638 -RE_473 = 2.7115603755E-04 - progress =-0.012145 -RE_474 = 2.7300332446E-04 - progress =-0.006813 -RE_475 = 2.7728570828E-04 - progress =-0.015686 -RE_476 = 2.7686920213E-04 -+ progress = 0.001502 -RE_477 = 2.7213509954E-04 -+ progress = 0.017099 -RE_478 = 2.7053484395E-04 -+ progress = 0.005880 -RE_479 = 2.6957816669E-04 -+ progress = 0.003536 -RE_480 = 2.7091220363E-04 - progress =-0.004949 -RE_481 = 2.7239468490E-04 - progress =-0.005472 -RE_482 = 2.7372884527E-04 - progress =-0.004898 -RE_483 = 2.7089949682E-04 -+ progress = 0.010336 -RE_484 = 2.7056940019E-04 -+ progress = 0.001219 -RE_485 = 2.6778634408E-04 -+ progress = 0.010286 -RE_486 = 2.6306517702E-04 + progress = 0.017630 -RE_487 = 2.6227353624E-04 + progress = 0.003009 -RE_488 = 2.5802050611E-04 + progress = 0.016216 -RE_489 = 2.5515535938E-04 + progress = 0.011104 -RE_490 = 2.5415659288E-04 + progress = 0.003914 -RE_491 = 2.5365933919E-04 + progress = 0.001956 -RE_492 = 2.5368051497E-04 - progress =-0.000083 -RE_493 = 2.5220458575E-04 + progress = 0.005818 -RE_494 = 2.5069930108E-04 + progress = 0.005969 -RE_495 = 2.4898687050E-04 + progress = 0.006831 -RE_496 = 2.3935805630E-04 + progress = 0.038672 -RE_497 = 2.3120323560E-04 + progress = 0.034070 -RE_498 = 2.2410516493E-04 + progress = 0.030701 -RE_499 = 1.8267122573E-04 + progress = 0.184886 -RE_500 = 1.8076407830E-04 + progress = 0.010440 -RE_501 = 1.6017876296E-04 + progress = 0.113879 -RE_502 = 1.4888543490E-04 + progress = 0.070505 -RE_503 = 1.2517035984E-04 + progress = 0.159284 -RE_504 = 1.1854159006E-04 + progress = 0.052958 -RE_505 = 1.0376574836E-04 + progress = 0.124647 -RE_506 = 1.0227645651E-04 + progress = 0.014352 -RE_507 = 1.0202703352E-04 + progress = 0.002439 -RE_508 = 1.0221014449E-04 - progress =-0.001795 -RE_509 = 1.0231354962E-04 - progress =-0.001012 -RE_510 = 1.0260794064E-04 - progress =-0.002877 -RE_511 = 1.0293507124E-04 - progress =-0.003188 -RE_512 = 1.0427110079E-04 - progress =-0.012979 -RE_513 = 1.0448877421E-04 - progress =-0.002088 -RE_514 = 1.0402634680E-04 -+ progress = 0.004426 -RE_515 = 1.0388367437E-04 -+ progress = 0.001372 -RE_516 = 1.0466020430E-04 - progress =-0.007475 -RE_517 = 1.0449992560E-04 -+ progress = 0.001531 -RE_518 = 1.0352348685E-04 -+ progress = 0.009344 -RE_519 = 1.0257573871E-04 -+ progress = 0.009155 -RE_520 = 1.0090317878E-04 + progress = 0.016306 -RE_521 = 1.0026862244E-04 + progress = 0.006289 -RE_522 = 9.8326040128E-05 + progress = 0.019374 -RE_523 = 9.6645453801E-05 + progress = 0.017092 -RE_524 = 9.1861551424E-05 + progress = 0.049500 -RE_525 = 8.9598746322E-05 + progress = 0.024633 -RE_526 = 8.9441150738E-05 + progress = 0.001759 -RE_527 = 8.9690033440E-05 - progress =-0.002783 -RE_528 = 8.8669175115E-05 + progress = 0.011382 -RE_529 = 8.7613587119E-05 + progress = 0.011905 -RE_530 = 8.6617516325E-05 + progress = 0.011369 -RE_531 = 8.6308234881E-05 + progress = 0.003571 -RE_532 = 8.3377542664E-05 + progress = 0.033956 -RE_533 = 8.1531950100E-05 + progress = 0.022135 -RE_534 = 7.8176945716E-05 + progress = 0.041150 -RE_535 = 7.7300758154E-05 + progress = 0.011208 -RE_536 = 6.5141874006E-05 + progress = 0.157293 -RE_537 = 5.5841226189E-05 + progress = 0.142775 -RE_538 = 5.4898698563E-05 + progress = 0.016879 -RE_539 = 5.0413551830E-05 + progress = 0.081699 -RE_540 = 4.7583588343E-05 + progress = 0.056135 -RE_541 = 4.2934538158E-05 + progress = 0.097703 -RE_542 = 4.2796212435E-05 + progress = 0.003222 -RE_543 = 4.0038755954E-05 + progress = 0.064432 -RE_544 = 3.9960158824E-05 + progress = 0.001963 -RE_545 = 3.9810546401E-05 + progress = 0.003744 -RE_546 = 3.9163522651E-05 + progress = 0.016253 -RE_547 = 3.6490292111E-05 + progress = 0.068258 -RE_548 = 3.6295380635E-05 + progress = 0.005341 -RE_549 = 3.6199267858E-05 + progress = 0.002648 -RE_550 = 3.6170707125E-05 + progress = 0.000789 -RE_551 = 3.6161630269E-05 + progress = 0.000251 -RE_552 = 3.5911346519E-05 + progress = 0.006921 -RE_553 = 3.3889152766E-05 + progress = 0.056311 -RE_554 = 3.2503009703E-05 + progress = 0.040902 -RE_555 = 3.2419634680E-05 + progress = 0.002565 -RE_556 = 3.1898258606E-05 + progress = 0.016082 -RE_557 = 3.1585793826E-05 + progress = 0.009796 -RE_558 = 2.9455604374E-05 + progress = 0.067441 -RE_559 = 2.8799275247E-05 + progress = 0.022282 -RE_560 = 2.8282229377E-05 + progress = 0.017953 -RE_561 = 2.7966015009E-05 + progress = 0.011181 -RE_562 = 2.7968061623E-05 - progress =-0.000073 -RE_563 = 2.7802208347E-05 + progress = 0.005930 -RE_564 = 2.7694075001E-05 + progress = 0.003889 -RE_565 = 2.7539676253E-05 + progress = 0.005575 -RE_566 = 2.7493926363E-05 + progress = 0.001661 -RE_567 = 2.7410032658E-05 + progress = 0.003051 -RE_568 = 2.7186599587E-05 + progress = 0.008152 -RE_569 = 2.5993160381E-05 + progress = 0.043898 -RE_570 = 2.5626668212E-05 + progress = 0.014100 -RE_571 = 2.5497455696E-05 + progress = 0.005042 -RE_572 = 2.5405640421E-05 + progress = 0.003601 -RE_573 = 2.5011321046E-05 + progress = 0.015521 -RE_574 = 2.4851814600E-05 + progress = 0.006377 -RE_575 = 2.4659954534E-05 + progress = 0.007720 -RE_576 = 2.4300201419E-05 + progress = 0.014589 -RE_577 = 2.4173834711E-05 + progress = 0.005200 -RE_578 = 2.3775885768E-05 + progress = 0.016462 -RE_579 = 2.2545052033E-05 + progress = 0.051768 -RE_580 = 2.1986246042E-05 + progress = 0.024786 -RE_581 = 2.1302335363E-05 + progress = 0.031106 -RE_582 = 2.0652481764E-05 + progress = 0.030506 -RE_583 = 2.0299885952E-05 + progress = 0.017073 -RE_584 = 1.9373813361E-05 + progress = 0.045620 -RE_585 = 1.8596205583E-05 + progress = 0.040137 -RE_586 = 1.8093826582E-05 + progress = 0.027015 -RE_587 = 1.8089280193E-05 + progress = 0.000251 -RE_588 = 1.7517147933E-05 + progress = 0.031628 -RE_589 = 1.7094275501E-05 + progress = 0.024140 -RE_590 = 1.6739374264E-05 + progress = 0.020761 -RE_591 = 1.6555005962E-05 + progress = 0.011014 -RE_592 = 1.6043532442E-05 + progress = 0.030895 -RE_593 = 1.5712940134E-05 + progress = 0.020606 -RE_594 = 1.5337455534E-05 + progress = 0.023897 -RE_595 = 1.5170115324E-05 + progress = 0.010911 -RE_596 = 1.5108753537E-05 + progress = 0.004045 -RE_597 = 1.5096681043E-05 + progress = 0.000799 -RE_598 = 1.5061894027E-05 + progress = 0.002304 -RE_599 = 1.5022308400E-05 + progress = 0.002628 -RE_600 = 1.5007417875E-05 + progress = 0.000991 -RE_601 = 1.4991328726E-05 + progress = 0.001072 -RE_602 = 1.4970253516E-05 + progress = 0.001406 -RE_603 = 1.4996859217E-05 - progress =-0.001777 -RE_604 = 1.4930738091E-05 + progress = 0.004409 -RE_605 = 1.4747265450E-05 + progress = 0.012288 -RE_606 = 1.4700170035E-05 + progress = 0.003194 -RE_607 = 1.4666610406E-05 + progress = 0.002283 -RE_608 = 1.4592766866E-05 + progress = 0.005035 -RE_609 = 1.4216880750E-05 + progress = 0.025758 -RE_610 = 1.4076725693E-05 + progress = 0.009858 -RE_611 = 1.3900296528E-05 + progress = 0.012533 -RE_612 = 1.3772517853E-05 + progress = 0.009193 -RE_613 = 1.3546390324E-05 + progress = 0.016419 -RE_614 = 1.3308095142E-05 + progress = 0.017591 -RE_615 = 1.3282909850E-05 + progress = 0.001892 -RE_616 = 1.3094071079E-05 + progress = 0.014217 -RE_617 = 1.2428776825E-05 + progress = 0.050809 -RE_618 = 1.2097708131E-05 + progress = 0.026637 -RE_619 = 1.1646631839E-05 + progress = 0.037286 -RE_620 = 1.0924047958E-05 + progress = 0.062042 -RE_621 = 1.0548564875E-05 + progress = 0.034372 -RE_622 = 1.0341255941E-05 + progress = 0.019653 -RE_623 = 1.0354102907E-05 - progress =-0.001242 -RE_624 = 1.0257094071E-05 + progress = 0.009369 -RE_625 = 1.0388114331E-05 - progress =-0.012774 -RE_626 = 1.0355893394E-05 -+ progress = 0.003102 -RE_627 = 1.0347028699E-05 -+ progress = 0.000856 -RE_628 = 1.0350763347E-05 - progress =-0.000361 -RE_629 = 1.0373011103E-05 - progress =-0.002149 -RE_630 = 1.0264566729E-05 -+ progress = 0.010454 -RE_631 = 1.0214832377E-05 + progress = 0.004845 -RE_632 = 1.0226394719E-05 - progress =-0.001132 -RE_633 = 1.0252878946E-05 - progress =-0.002590 -RE_634 = 1.0259556625E-05 - progress =-0.000651 -RE_635 = 9.9395164635E-06 + progress = 0.031194 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 635 -Total number of matrix-vector products: 635 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.9200 ---Everything below is processor times-- -Total time: 0.9149 - Initialization time: 0.0281 - init interaction: 0.0000 - init Dmatrix: 0.0031 - FFT setup: 0.0241 - make particle: 0.0001 - Internal fields: 0.8860 - one solution: 0.8860 - matvec products: 0.8579 - incident beam: 0.0009 - init solver: 0.0024 - one iteration: 0.0016 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.37/CrossSec-Y deleted file mode 100644 index f37bbd38..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.37/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.322075885e-24 -Qext = 7.194580515e-29 -Cabs = 9.853401414e-25 -Qabs = 5.362104446e-29 -Cenh = 1.3220758852E-24 -Crad = 3.3673574373E-25 - -EELS and Cathodoluminescence - -Peels = 2.8249534006E-03 -Pcl = 7.1952207511E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.37/log deleted file mode 100644 index 1767166c..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.37/log +++ /dev/null @@ -1,460 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.37 -grid 11 -lambda 367.9056333044844 -m 0.07 1.66 ' -lambda: 367.9056333 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 0.07+1.66i -Dipoles/lambda: 26.9797 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.306152685 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:2812.925694+683.4160225i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.1087160658E-01 + progress = 0.089128 -RE_002 = 8.6041188288E-01 + progress = 0.055397 -RE_003 = 8.9041920599E-01 - progress =-0.034876 -RE_004 = 9.1866150275E-01 - progress =-0.031718 -RE_005 = 9.2479503441E-01 - progress =-0.006677 -RE_006 = 9.0933063018E-01 -+ progress = 0.016722 -RE_007 = 8.7872143717E-01 -+ progress = 0.033661 -RE_008 = 8.6552496059E-01 -+ progress = 0.015018 -RE_009 = 7.8162266671E-01 + progress = 0.096938 -RE_010 = 7.2332557941E-01 + progress = 0.074585 -RE_011 = 7.2698955963E-01 - progress =-0.005065 -RE_012 = 7.3857599542E-01 - progress =-0.015938 -RE_013 = 6.9436534834E-01 + progress = 0.059859 -RE_014 = 6.2205150345E-01 + progress = 0.104144 -RE_015 = 5.4409028364E-01 + progress = 0.125329 -RE_016 = 4.4246649044E-01 + progress = 0.186777 -RE_017 = 4.1563884807E-01 + progress = 0.060632 -RE_018 = 3.9313522915E-01 + progress = 0.054142 -RE_019 = 3.9324489478E-01 - progress =-0.000279 -RE_020 = 3.7819040735E-01 + progress = 0.038283 -RE_021 = 3.7332316303E-01 + progress = 0.012870 -RE_022 = 3.7144065355E-01 + progress = 0.005043 -RE_023 = 3.6754147535E-01 + progress = 0.010497 -RE_024 = 3.4603760350E-01 + progress = 0.058507 -RE_025 = 3.4192035906E-01 + progress = 0.011898 -RE_026 = 3.2882870853E-01 + progress = 0.038289 -RE_027 = 3.2448013497E-01 + progress = 0.013224 -RE_028 = 3.0250303563E-01 + progress = 0.067730 -RE_029 = 2.9720334585E-01 + progress = 0.017519 -RE_030 = 2.7674653223E-01 + progress = 0.068831 -RE_031 = 2.6926057321E-01 + progress = 0.027050 -RE_032 = 2.6822271107E-01 + progress = 0.003854 -RE_033 = 2.6785476528E-01 + progress = 0.001372 -RE_034 = 2.6280959712E-01 + progress = 0.018835 -RE_035 = 2.6121676995E-01 + progress = 0.006061 -RE_036 = 2.3868933409E-01 + progress = 0.086240 -RE_037 = 2.2858287865E-01 + progress = 0.042341 -RE_038 = 2.2251372098E-01 + progress = 0.026551 -RE_039 = 2.2205037313E-01 + progress = 0.002082 -RE_040 = 2.2289263271E-01 - progress =-0.003793 -RE_041 = 2.2365476719E-01 - progress =-0.003419 -RE_042 = 2.2155671799E-01 + progress = 0.009381 -RE_043 = 2.1681134357E-01 + progress = 0.021418 -RE_044 = 2.1042555749E-01 + progress = 0.029453 -RE_045 = 2.1114479404E-01 - progress =-0.003418 -RE_046 = 2.1161578757E-01 - progress =-0.002231 -RE_047 = 2.0965859472E-01 + progress = 0.009249 -RE_048 = 2.0780456793E-01 + progress = 0.008843 -RE_049 = 2.0400510585E-01 + progress = 0.018284 -RE_050 = 2.0300505280E-01 + progress = 0.004902 -RE_051 = 2.0138486233E-01 + progress = 0.007981 -RE_052 = 2.0155747585E-01 - progress =-0.000857 -RE_053 = 1.9358416351E-01 + progress = 0.039559 -RE_054 = 1.8869737715E-01 + progress = 0.025244 -RE_055 = 1.7446003891E-01 + progress = 0.075451 -RE_056 = 1.6683971429E-01 + progress = 0.043679 -RE_057 = 1.6315805887E-01 + progress = 0.022067 -RE_058 = 1.6046583318E-01 + progress = 0.016501 -RE_059 = 1.5863260062E-01 + progress = 0.011424 -RE_060 = 1.5726846390E-01 + progress = 0.008599 -RE_061 = 1.5566623347E-01 + progress = 0.010188 -RE_062 = 1.5435194276E-01 + progress = 0.008443 -RE_063 = 1.5387877882E-01 + progress = 0.003065 -RE_064 = 1.5169878402E-01 + progress = 0.014167 -RE_065 = 1.5133374251E-01 + progress = 0.002406 -RE_066 = 1.4977290639E-01 + progress = 0.010314 -RE_067 = 1.4977317872E-01 - progress =-0.000002 -RE_068 = 1.4720534541E-01 + progress = 0.017145 -RE_069 = 1.4639441741E-01 + progress = 0.005509 -RE_070 = 1.4625650864E-01 + progress = 0.000942 -RE_071 = 1.4610487506E-01 + progress = 0.001037 -RE_072 = 1.4448137117E-01 + progress = 0.011112 -RE_073 = 1.4190673165E-01 + progress = 0.017820 -RE_074 = 1.3201347338E-01 + progress = 0.069717 -RE_075 = 1.3137712592E-01 + progress = 0.004820 -RE_076 = 1.2792934760E-01 + progress = 0.026243 -RE_077 = 1.2637078528E-01 + progress = 0.012183 -RE_078 = 1.2347123528E-01 + progress = 0.022945 -RE_079 = 1.1856085740E-01 + progress = 0.039769 -RE_080 = 1.1588204092E-01 + progress = 0.022594 -RE_081 = 1.1318011529E-01 + progress = 0.023316 -RE_082 = 1.1162402599E-01 + progress = 0.013749 -RE_083 = 1.1050982503E-01 + progress = 0.009982 -RE_084 = 1.0981901866E-01 + progress = 0.006251 -RE_085 = 1.0539797560E-01 + progress = 0.040258 -RE_086 = 1.0531375803E-01 + progress = 0.000799 -RE_087 = 8.7051593653E-02 + progress = 0.173407 -RE_088 = 8.5601343639E-02 + progress = 0.016660 -RE_089 = 8.1103027306E-02 + progress = 0.052550 -RE_090 = 7.5601043667E-02 + progress = 0.067839 -RE_091 = 6.9711726426E-02 + progress = 0.077900 -RE_092 = 6.6109394267E-02 + progress = 0.051675 -RE_093 = 6.2772703675E-02 + progress = 0.050472 -RE_094 = 6.2850104618E-02 - progress =-0.001233 -RE_095 = 5.6726863974E-02 + progress = 0.097426 -RE_096 = 5.4495679583E-02 + progress = 0.039332 -RE_097 = 5.4239729874E-02 + progress = 0.004697 -RE_098 = 5.4079916642E-02 + progress = 0.002946 -RE_099 = 5.3866573913E-02 + progress = 0.003945 -RE_100 = 5.1919664976E-02 + progress = 0.036143 -RE_101 = 4.3883813319E-02 + progress = 0.154775 -RE_102 = 4.1951448496E-02 + progress = 0.044034 -RE_103 = 4.0517182370E-02 + progress = 0.034189 -RE_104 = 3.9215523455E-02 + progress = 0.032126 -RE_105 = 3.9027809394E-02 + progress = 0.004787 -RE_106 = 3.8870019718E-02 + progress = 0.004043 -RE_107 = 3.8932729752E-02 - progress =-0.001613 -RE_108 = 3.7177297709E-02 + progress = 0.045089 -RE_109 = 3.5853035949E-02 + progress = 0.035620 -RE_110 = 3.5172033230E-02 + progress = 0.018994 -RE_111 = 3.5328477871E-02 - progress =-0.004448 -RE_112 = 3.5396953511E-02 - progress =-0.001938 -RE_113 = 3.4596690044E-02 + progress = 0.022608 -RE_114 = 3.2515769015E-02 + progress = 0.060148 -RE_115 = 3.1311395519E-02 + progress = 0.037040 -RE_116 = 3.0185620804E-02 + progress = 0.035954 -RE_117 = 2.9131579800E-02 + progress = 0.034919 -RE_118 = 2.8399140069E-02 + progress = 0.025142 -RE_119 = 2.7869338000E-02 + progress = 0.018656 -RE_120 = 2.7456314528E-02 + progress = 0.014820 -RE_121 = 2.5868517183E-02 + progress = 0.057830 -RE_122 = 2.5032425309E-02 + progress = 0.032321 -RE_123 = 2.4362104965E-02 + progress = 0.026778 -RE_124 = 2.4125669937E-02 + progress = 0.009705 -RE_125 = 2.3440510353E-02 + progress = 0.028400 -RE_126 = 2.2949734786E-02 + progress = 0.020937 -RE_127 = 2.2197620487E-02 + progress = 0.032772 -RE_128 = 2.2146662492E-02 + progress = 0.002296 -RE_129 = 2.2084124958E-02 + progress = 0.002824 -RE_130 = 2.2075868623E-02 + progress = 0.000374 -RE_131 = 2.2004106545E-02 + progress = 0.003251 -RE_132 = 2.1954888727E-02 + progress = 0.002237 -RE_133 = 2.1911197831E-02 + progress = 0.001990 -RE_134 = 2.1928547022E-02 - progress =-0.000792 -RE_135 = 2.1948429561E-02 - progress =-0.000907 -RE_136 = 2.1962447402E-02 - progress =-0.000639 -RE_137 = 2.1983992912E-02 - progress =-0.000981 -RE_138 = 2.1874206731E-02 + progress = 0.004994 -RE_139 = 2.1846496571E-02 + progress = 0.001267 -RE_140 = 2.1558495506E-02 + progress = 0.013183 -RE_141 = 2.1368076448E-02 + progress = 0.008833 -RE_142 = 2.1346789896E-02 + progress = 0.000996 -RE_143 = 2.0955597366E-02 + progress = 0.018326 -RE_144 = 2.0803403734E-02 + progress = 0.007263 -RE_145 = 1.9830120450E-02 + progress = 0.046785 -RE_146 = 1.9611730302E-02 + progress = 0.011013 -RE_147 = 1.9209754543E-02 + progress = 0.020497 -RE_148 = 1.9082214455E-02 + progress = 0.006639 -RE_149 = 1.8179754112E-02 + progress = 0.047293 -RE_150 = 1.8018689032E-02 + progress = 0.008860 -RE_151 = 1.7593267487E-02 + progress = 0.023610 -RE_152 = 1.7415059393E-02 + progress = 0.010129 -RE_153 = 1.6788907878E-02 + progress = 0.035955 -RE_154 = 1.6394817286E-02 + progress = 0.023473 -RE_155 = 1.5673556223E-02 + progress = 0.043993 -RE_156 = 1.5173300135E-02 + progress = 0.031917 -RE_157 = 1.4291643177E-02 + progress = 0.058106 -RE_158 = 1.4016620326E-02 + progress = 0.019244 -RE_159 = 1.3897343294E-02 + progress = 0.008510 -RE_160 = 1.2392440859E-02 + progress = 0.108287 -RE_161 = 1.2278049240E-02 + progress = 0.009231 -RE_162 = 1.2017608631E-02 + progress = 0.021212 -RE_163 = 1.1828113310E-02 + progress = 0.015768 -RE_164 = 1.0614658509E-02 + progress = 0.102591 -RE_165 = 9.7329764216E-03 + progress = 0.083063 -RE_166 = 9.2936124712E-03 + progress = 0.045142 -RE_167 = 9.1987813034E-03 + progress = 0.010204 -RE_168 = 8.4326271227E-03 + progress = 0.083289 -RE_169 = 8.3796946750E-03 + progress = 0.006277 -RE_170 = 8.2324986871E-03 + progress = 0.017566 -RE_171 = 7.9242561809E-03 + progress = 0.037442 -RE_172 = 7.8207443858E-03 + progress = 0.013063 -RE_173 = 7.3222060892E-03 + progress = 0.063746 -RE_174 = 7.1868961210E-03 + progress = 0.018479 -RE_175 = 6.9697463385E-03 + progress = 0.030215 -RE_176 = 5.6087691622E-03 + progress = 0.195269 -RE_177 = 5.0967680490E-03 + progress = 0.091286 -RE_178 = 4.9367593786E-03 + progress = 0.031394 -RE_179 = 4.4204822059E-03 + progress = 0.104578 -RE_180 = 4.3350580383E-03 + progress = 0.019325 -RE_181 = 4.1388927746E-03 + progress = 0.045251 -RE_182 = 3.9774195465E-03 + progress = 0.039014 -RE_183 = 3.9339092512E-03 + progress = 0.010939 -RE_184 = 3.8722979168E-03 + progress = 0.015662 -RE_185 = 3.7445783291E-03 + progress = 0.032983 -RE_186 = 3.6409872458E-03 + progress = 0.027664 -RE_187 = 3.5573542800E-03 + progress = 0.022970 -RE_188 = 3.5555760775E-03 + progress = 0.000500 -RE_189 = 3.4878546243E-03 + progress = 0.019047 -RE_190 = 3.4583166679E-03 + progress = 0.008469 -RE_191 = 3.4875679166E-03 - progress =-0.008458 -RE_192 = 3.4680386210E-03 -+ progress = 0.005600 -RE_193 = 3.4787438579E-03 - progress =-0.003087 -RE_194 = 3.5079036912E-03 - progress =-0.008382 -RE_195 = 3.5454772057E-03 - progress =-0.010711 -RE_196 = 3.5726970764E-03 - progress =-0.007677 -RE_197 = 3.5838928563E-03 - progress =-0.003134 -RE_198 = 3.4884780995E-03 -+ progress = 0.026623 -RE_199 = 3.4447991397E-03 + progress = 0.012521 -RE_200 = 3.4444582252E-03 + progress = 0.000099 -RE_201 = 3.3316018635E-03 + progress = 0.032765 -RE_202 = 3.2167210661E-03 + progress = 0.034482 -RE_203 = 3.1616621164E-03 + progress = 0.017116 -RE_204 = 3.1235064693E-03 + progress = 0.012068 -RE_205 = 3.1644030567E-03 - progress =-0.013093 -RE_206 = 3.2010255481E-03 - progress =-0.011573 -RE_207 = 3.2218213887E-03 - progress =-0.006497 -RE_208 = 3.2361425950E-03 - progress =-0.004445 -RE_209 = 3.2825580621E-03 - progress =-0.014343 -RE_210 = 3.3221552463E-03 - progress =-0.012063 -RE_211 = 3.3196556018E-03 -+ progress = 0.000752 -RE_212 = 3.2900722296E-03 -+ progress = 0.008912 -RE_213 = 3.0999948182E-03 + progress = 0.057773 -RE_214 = 2.0944084012E-03 + progress = 0.324383 -RE_215 = 1.9197130024E-03 + progress = 0.083410 -RE_216 = 1.8157980092E-03 + progress = 0.054130 -RE_217 = 1.7648332750E-03 + progress = 0.028067 -RE_218 = 1.7699159884E-03 - progress =-0.002880 -RE_219 = 1.7377687612E-03 + progress = 0.018163 -RE_220 = 1.5701693972E-03 + progress = 0.096445 -RE_221 = 1.5585032311E-03 + progress = 0.007430 -RE_222 = 1.5761910219E-03 - progress =-0.011349 -RE_223 = 1.5597863495E-03 -+ progress = 0.010408 -RE_224 = 1.5579546816E-03 + progress = 0.001174 -RE_225 = 1.4911600295E-03 + progress = 0.042873 -RE_226 = 1.4499592750E-03 + progress = 0.027630 -RE_227 = 1.4307666358E-03 + progress = 0.013237 -RE_228 = 1.3506032549E-03 + progress = 0.056028 -RE_229 = 1.2985766145E-03 + progress = 0.038521 -RE_230 = 1.2016294842E-03 + progress = 0.074656 -RE_231 = 1.1610113873E-03 + progress = 0.033803 -RE_232 = 1.0766989892E-03 + progress = 0.072620 -RE_233 = 1.0151490729E-03 + progress = 0.057165 -RE_234 = 9.3493277301E-04 + progress = 0.079019 -RE_235 = 8.7523461273E-04 + progress = 0.063853 -RE_236 = 8.0584121365E-04 + progress = 0.079285 -RE_237 = 7.7579231935E-04 + progress = 0.037289 -RE_238 = 6.8483248610E-04 + progress = 0.117248 -RE_239 = 6.7783620608E-04 + progress = 0.010216 -RE_240 = 6.5516624691E-04 + progress = 0.033445 -RE_241 = 6.4237367613E-04 + progress = 0.019526 -RE_242 = 6.4282382123E-04 - progress =-0.000701 -RE_243 = 6.2322152689E-04 + progress = 0.030494 -RE_244 = 6.2941391380E-04 - progress =-0.009936 -RE_245 = 5.9651411692E-04 + progress = 0.052271 -RE_246 = 5.9057241710E-04 + progress = 0.009961 -RE_247 = 5.8129118791E-04 + progress = 0.015716 -RE_248 = 5.2971288491E-04 + progress = 0.088731 -RE_249 = 5.1174799077E-04 + progress = 0.033914 -RE_250 = 5.0478587253E-04 + progress = 0.013605 -RE_251 = 4.8864402502E-04 + progress = 0.031978 -RE_252 = 4.6330808779E-04 + progress = 0.051849 -RE_253 = 4.6084659475E-04 + progress = 0.005313 -RE_254 = 4.6647254364E-04 - progress =-0.012208 -RE_255 = 4.6442279684E-04 -+ progress = 0.004394 -RE_256 = 4.5366198861E-04 + progress = 0.023170 -RE_257 = 4.2453783115E-04 + progress = 0.064198 -RE_258 = 3.8361179110E-04 + progress = 0.096401 -RE_259 = 3.7583815123E-04 + progress = 0.020264 -RE_260 = 3.8223618726E-04 - progress =-0.017023 -RE_261 = 3.7946941757E-04 -+ progress = 0.007238 -RE_262 = 3.7278945321E-04 + progress = 0.017603 -RE_263 = 3.7203372618E-04 + progress = 0.002027 -RE_264 = 3.7319636292E-04 - progress =-0.003125 -RE_265 = 3.7618089760E-04 - progress =-0.007997 -RE_266 = 3.7632763921E-04 - progress =-0.000390 -RE_267 = 3.7885577414E-04 - progress =-0.006718 -RE_268 = 3.7724976647E-04 -+ progress = 0.004239 -RE_269 = 3.7891363609E-04 - progress =-0.004411 -RE_270 = 3.3136224548E-04 + progress = 0.125494 -RE_271 = 3.1118414885E-04 + progress = 0.060894 -RE_272 = 3.0381970129E-04 + progress = 0.023666 -RE_273 = 3.0141788595E-04 + progress = 0.007905 -RE_274 = 2.8332280006E-04 + progress = 0.060033 -RE_275 = 2.7474448877E-04 + progress = 0.030278 -RE_276 = 2.5417133605E-04 + progress = 0.074881 -RE_277 = 2.4962468518E-04 + progress = 0.017888 -RE_278 = 2.4170892157E-04 + progress = 0.031711 -RE_279 = 2.3425873407E-04 + progress = 0.030823 -RE_280 = 2.2541345881E-04 + progress = 0.037759 -RE_281 = 2.2070474705E-04 + progress = 0.020889 -RE_282 = 2.1402643665E-04 + progress = 0.030259 -RE_283 = 2.1033174126E-04 + progress = 0.017263 -RE_284 = 2.0391376311E-04 + progress = 0.030514 -RE_285 = 2.0155693784E-04 + progress = 0.011558 -RE_286 = 1.8783931851E-04 + progress = 0.068058 -RE_287 = 1.7094236035E-04 + progress = 0.089954 -RE_288 = 1.6731405853E-04 + progress = 0.021225 -RE_289 = 1.6560453888E-04 + progress = 0.010217 -RE_290 = 1.6397493983E-04 + progress = 0.009840 -RE_291 = 1.6187081545E-04 + progress = 0.012832 -RE_292 = 1.5839940392E-04 + progress = 0.021446 -RE_293 = 1.5798354581E-04 + progress = 0.002625 -RE_294 = 1.4903667240E-04 + progress = 0.056632 -RE_295 = 1.4641665310E-04 + progress = 0.017580 -RE_296 = 1.3468049555E-04 + progress = 0.080156 -RE_297 = 1.2521472756E-04 + progress = 0.070283 -RE_298 = 1.1728503093E-04 + progress = 0.063329 -RE_299 = 1.1611685858E-04 + progress = 0.009960 -RE_300 = 1.1417776273E-04 + progress = 0.016700 -RE_301 = 1.1334779680E-04 + progress = 0.007269 -RE_302 = 1.0778729673E-04 + progress = 0.049057 -RE_303 = 1.0326632881E-04 + progress = 0.041943 -RE_304 = 1.0156740018E-04 + progress = 0.016452 -RE_305 = 1.0185345537E-04 - progress =-0.002816 -RE_306 = 1.0076748816E-04 + progress = 0.010662 -RE_307 = 1.0001797248E-04 + progress = 0.007438 -RE_308 = 9.9536167903E-05 + progress = 0.004817 -RE_309 = 9.7348981406E-05 + progress = 0.021974 -RE_310 = 9.5663032389E-05 + progress = 0.017319 -RE_311 = 9.5014816456E-05 + progress = 0.006776 -RE_312 = 9.4795762555E-05 + progress = 0.002305 -RE_313 = 9.4716929969E-05 + progress = 0.000832 -RE_314 = 9.4619931081E-05 + progress = 0.001024 -RE_315 = 9.3841895929E-05 + progress = 0.008223 -RE_316 = 9.3321807413E-05 + progress = 0.005542 -RE_317 = 9.3155866323E-05 + progress = 0.001778 -RE_318 = 9.2762884433E-05 + progress = 0.004219 -RE_319 = 9.2549957402E-05 + progress = 0.002295 -RE_320 = 9.0850847513E-05 + progress = 0.018359 -RE_321 = 8.9581844760E-05 + progress = 0.013968 -RE_322 = 8.9381322265E-05 + progress = 0.002238 -RE_323 = 8.9406930760E-05 - progress =-0.000287 -RE_324 = 8.8991168800E-05 + progress = 0.004650 -RE_325 = 8.7292372581E-05 + progress = 0.019089 -RE_326 = 8.5477834537E-05 + progress = 0.020787 -RE_327 = 8.2981406297E-05 + progress = 0.029206 -RE_328 = 8.1036658378E-05 + progress = 0.023436 -RE_329 = 7.8838872868E-05 + progress = 0.027121 -RE_330 = 7.6909914736E-05 + progress = 0.024467 -RE_331 = 7.4946467496E-05 + progress = 0.025529 -RE_332 = 6.8645595527E-05 + progress = 0.084072 -RE_333 = 6.8337432545E-05 + progress = 0.004489 -RE_334 = 6.5702213881E-05 + progress = 0.038562 -RE_335 = 6.2531854775E-05 + progress = 0.048253 -RE_336 = 6.1176064440E-05 + progress = 0.021682 -RE_337 = 6.0027313454E-05 + progress = 0.018778 -RE_338 = 5.7385387080E-05 + progress = 0.044012 -RE_339 = 5.5881739148E-05 + progress = 0.026203 -RE_340 = 5.4745691339E-05 + progress = 0.020329 -RE_341 = 5.3222029888E-05 + progress = 0.027832 -RE_342 = 5.2070413427E-05 + progress = 0.021638 -RE_343 = 4.9739137588E-05 + progress = 0.044772 -RE_344 = 4.9201841916E-05 + progress = 0.010802 -RE_345 = 4.5088683714E-05 + progress = 0.083598 -RE_346 = 4.3430428911E-05 + progress = 0.036778 -RE_347 = 4.2566749690E-05 + progress = 0.019886 -RE_348 = 4.2068704867E-05 + progress = 0.011700 -RE_349 = 3.8278452539E-05 + progress = 0.090097 -RE_350 = 3.5854891555E-05 + progress = 0.063314 -RE_351 = 3.5122936568E-05 + progress = 0.020414 -RE_352 = 3.3373336941E-05 + progress = 0.049814 -RE_353 = 3.3161546067E-05 + progress = 0.006346 -RE_354 = 3.2804735218E-05 + progress = 0.010760 -RE_355 = 3.2734070309E-05 + progress = 0.002154 -RE_356 = 2.7730655865E-05 + progress = 0.152850 -RE_357 = 2.5652631322E-05 + progress = 0.074936 -RE_358 = 2.4525807549E-05 + progress = 0.043926 -RE_359 = 2.3976009048E-05 + progress = 0.022417 -RE_360 = 2.3104197362E-05 + progress = 0.036362 -RE_361 = 2.2673228785E-05 + progress = 0.018653 -RE_362 = 2.1829225593E-05 + progress = 0.037225 -RE_363 = 2.0925313291E-05 + progress = 0.041408 -RE_364 = 2.0087795626E-05 + progress = 0.040024 -RE_365 = 1.9717905252E-05 + progress = 0.018414 -RE_366 = 1.9630002044E-05 + progress = 0.004458 -RE_367 = 1.8632116447E-05 + progress = 0.050835 -RE_368 = 1.7870630139E-05 + progress = 0.040870 -RE_369 = 1.7282671008E-05 + progress = 0.032901 -RE_370 = 1.6545420807E-05 + progress = 0.042658 -RE_371 = 1.4715683083E-05 + progress = 0.110589 -RE_372 = 1.3696299607E-05 + progress = 0.069272 -RE_373 = 1.3143978393E-05 + progress = 0.040326 -RE_374 = 1.2869341353E-05 + progress = 0.020895 -RE_375 = 1.2789438674E-05 + progress = 0.006209 -RE_376 = 1.2550963450E-05 + progress = 0.018646 -RE_377 = 1.2563324014E-05 - progress =-0.000985 -RE_378 = 1.2337289201E-05 + progress = 0.017992 -RE_379 = 1.2255532789E-05 + progress = 0.006627 -RE_380 = 1.2129277511E-05 + progress = 0.010302 -RE_381 = 1.1916055767E-05 + progress = 0.017579 -RE_382 = 1.1735488926E-05 + progress = 0.015153 -RE_383 = 1.1715024990E-05 + progress = 0.001744 -RE_384 = 1.1666284207E-05 + progress = 0.004161 -RE_385 = 1.1506864301E-05 + progress = 0.013665 -RE_386 = 1.1317985591E-05 + progress = 0.016414 -RE_387 = 1.1138560528E-05 + progress = 0.015853 -RE_388 = 1.1073954130E-05 + progress = 0.005800 -RE_389 = 1.1012743201E-05 + progress = 0.005527 -RE_390 = 1.0776166419E-05 + progress = 0.021482 -RE_391 = 1.0632965557E-05 + progress = 0.013289 -RE_392 = 1.0577459314E-05 + progress = 0.005220 -RE_393 = 1.0578068296E-05 - progress =-0.000058 -RE_394 = 1.0422915731E-05 + progress = 0.014667 -RE_395 = 1.0304578781E-05 + progress = 0.011354 -RE_396 = 1.0181535184E-05 + progress = 0.011941 -RE_397 = 9.9891461605E-06 + progress = 0.018896 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 397 -Total number of matrix-vector products: 397 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.6314 ---Everything below is processor times-- -Total time: 0.6256 - Initialization time: 0.0301 - init interaction: 0.0000 - init Dmatrix: 0.0053 - FFT setup: 0.0240 - make particle: 0.0001 - Internal fields: 0.5947 - one solution: 0.5947 - matvec products: 0.5734 - incident beam: 0.0006 - init solver: 0.0018 - one iteration: 0.0016 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.5/CrossSec-Y deleted file mode 100644 index 8f340cff..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.5/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.418828917e-24 -Qext = 7.721099066e-29 -Cabs = 1.253877081e-24 -Qabs = 6.823450696e-29 -Cenh = 1.4188289172E-24 -Crad = 1.6495183574E-25 - -EELS and Cathodoluminescence - -Peels = 2.9190853431E-03 -Pcl = 3.3937036396E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.5/log deleted file mode 100644 index 4a5f16a8..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.5/log +++ /dev/null @@ -1,298 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.5 -grid 11 -lambda 354.24056692460357 -m 0.1 1.42 ' -lambda: 354.2405669 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 0.1+1.42i -Dipoles/lambda: 25.9776 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.356538397 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:749.3801935+6391.304849i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.7439115257E-01 + progress = 0.025609 -RE_002 = 9.2110943658E-01 + progress = 0.054682 -RE_003 = 9.4977277295E-01 - progress =-0.031118 -RE_004 = 9.9406589827E-01 - progress =-0.046635 -RE_005 = 9.3338415196E-01 -+ progress = 0.061044 -RE_006 = 9.0670754034E-01 + progress = 0.028581 -RE_007 = 8.4092489065E-01 + progress = 0.072551 -RE_008 = 8.2477520012E-01 + progress = 0.019205 -RE_009 = 7.1724254322E-01 + progress = 0.130378 -RE_010 = 6.6226928615E-01 + progress = 0.076645 -RE_011 = 6.6299851598E-01 - progress =-0.001101 -RE_012 = 6.7095433698E-01 - progress =-0.012000 -RE_013 = 6.2954125973E-01 + progress = 0.061723 -RE_014 = 5.9133576452E-01 + progress = 0.060688 -RE_015 = 4.9917804642E-01 + progress = 0.155847 -RE_016 = 4.2572577538E-01 + progress = 0.147146 -RE_017 = 4.0071009292E-01 + progress = 0.058760 -RE_018 = 3.7707181296E-01 + progress = 0.058991 -RE_019 = 3.7885250522E-01 - progress =-0.004722 -RE_020 = 3.6948756685E-01 + progress = 0.024719 -RE_021 = 3.6747890148E-01 + progress = 0.005436 -RE_022 = 3.5464949186E-01 + progress = 0.034912 -RE_023 = 3.4686039874E-01 + progress = 0.021963 -RE_024 = 3.3760490326E-01 + progress = 0.026684 -RE_025 = 3.3152554377E-01 + progress = 0.018007 -RE_026 = 2.8858921672E-01 + progress = 0.129511 -RE_027 = 2.8603148076E-01 + progress = 0.008863 -RE_028 = 2.5496750314E-01 + progress = 0.108603 -RE_029 = 2.4468992792E-01 + progress = 0.040309 -RE_030 = 2.1890823886E-01 + progress = 0.105365 -RE_031 = 2.1406110033E-01 + progress = 0.022142 -RE_032 = 2.1153193601E-01 + progress = 0.011815 -RE_033 = 2.0276382914E-01 + progress = 0.041451 -RE_034 = 1.7772911935E-01 + progress = 0.123467 -RE_035 = 1.7499449200E-01 + progress = 0.015386 -RE_036 = 1.7296109945E-01 + progress = 0.011620 -RE_037 = 1.7624184078E-01 - progress =-0.018968 -RE_038 = 1.7068088574E-01 + progress = 0.031553 -RE_039 = 1.7126197134E-01 - progress =-0.003405 -RE_040 = 1.7221696136E-01 - progress =-0.005576 -RE_041 = 1.6099037895E-01 + progress = 0.065189 -RE_042 = 1.4425391137E-01 + progress = 0.103959 -RE_043 = 1.2251181621E-01 + progress = 0.150721 -RE_044 = 1.1418436078E-01 + progress = 0.067973 -RE_045 = 1.1334662468E-01 + progress = 0.007337 -RE_046 = 1.1345885489E-01 - progress =-0.000990 -RE_047 = 1.1199634154E-01 + progress = 0.012890 -RE_048 = 1.1161620158E-01 + progress = 0.003394 -RE_049 = 1.1158780347E-01 + progress = 0.000254 -RE_050 = 1.1134095326E-01 + progress = 0.002212 -RE_051 = 1.0440250292E-01 + progress = 0.062317 -RE_052 = 1.0101921385E-01 + progress = 0.032406 -RE_053 = 9.3366088780E-02 + progress = 0.075759 -RE_054 = 8.7386496265E-02 + progress = 0.064045 -RE_055 = 8.0106656938E-02 + progress = 0.083306 -RE_056 = 7.1387892555E-02 + progress = 0.108839 -RE_057 = 6.7325506427E-02 + progress = 0.056906 -RE_058 = 6.2770845263E-02 + progress = 0.067651 -RE_059 = 6.2596109574E-02 + progress = 0.002784 -RE_060 = 5.8313204936E-02 + progress = 0.068421 -RE_061 = 5.8109010081E-02 + progress = 0.003502 -RE_062 = 5.6219490476E-02 + progress = 0.032517 -RE_063 = 5.2286341437E-02 + progress = 0.069961 -RE_064 = 4.9361107116E-02 + progress = 0.055946 -RE_065 = 4.7154469723E-02 + progress = 0.044704 -RE_066 = 4.4950629213E-02 + progress = 0.046737 -RE_067 = 4.0658754365E-02 + progress = 0.095480 -RE_068 = 3.4985312462E-02 + progress = 0.139538 -RE_069 = 3.4464994405E-02 + progress = 0.014872 -RE_070 = 3.1229648628E-02 + progress = 0.093873 -RE_071 = 3.1308271883E-02 - progress =-0.002518 -RE_072 = 3.0118518322E-02 + progress = 0.038001 -RE_073 = 2.9078753389E-02 + progress = 0.034522 -RE_074 = 2.4551166147E-02 + progress = 0.155701 -RE_075 = 2.3748240558E-02 + progress = 0.032704 -RE_076 = 2.2443183349E-02 + progress = 0.054954 -RE_077 = 2.2573378994E-02 - progress =-0.005801 -RE_078 = 2.1869694713E-02 + progress = 0.031173 -RE_079 = 2.0966016084E-02 + progress = 0.041321 -RE_080 = 1.9933706956E-02 + progress = 0.049237 -RE_081 = 1.8844838301E-02 + progress = 0.054624 -RE_082 = 1.7539722169E-02 + progress = 0.069256 -RE_083 = 1.7132643269E-02 + progress = 0.023209 -RE_084 = 1.6764932184E-02 + progress = 0.021463 -RE_085 = 1.5415082518E-02 + progress = 0.080516 -RE_086 = 1.5184841860E-02 + progress = 0.014936 -RE_087 = 1.4572057898E-02 + progress = 0.040355 -RE_088 = 1.4304754849E-02 + progress = 0.018344 -RE_089 = 1.2771328650E-02 + progress = 0.107197 -RE_090 = 1.2112101247E-02 + progress = 0.051618 -RE_091 = 1.1338787766E-02 + progress = 0.063846 -RE_092 = 9.5498296888E-03 + progress = 0.157773 -RE_093 = 9.2080651601E-03 + progress = 0.035787 -RE_094 = 9.1197891058E-03 + progress = 0.009587 -RE_095 = 8.3352185068E-03 + progress = 0.086029 -RE_096 = 7.7450587601E-03 + progress = 0.070803 -RE_097 = 6.7292657438E-03 + progress = 0.131154 -RE_098 = 6.6664092896E-03 + progress = 0.009341 -RE_099 = 6.4336769230E-03 + progress = 0.034911 -RE_100 = 6.3484621696E-03 + progress = 0.013245 -RE_101 = 6.3697725701E-03 - progress =-0.003357 -RE_102 = 5.6172884106E-03 + progress = 0.118134 -RE_103 = 5.6032779864E-03 + progress = 0.002494 -RE_104 = 4.1447379244E-03 + progress = 0.260301 -RE_105 = 4.0784220864E-03 + progress = 0.016000 -RE_106 = 3.8197000151E-03 + progress = 0.063437 -RE_107 = 3.8466446154E-03 - progress =-0.007054 -RE_108 = 3.7664929584E-03 + progress = 0.020837 -RE_109 = 3.7741850411E-03 - progress =-0.002042 -RE_110 = 3.7279130283E-03 + progress = 0.012260 -RE_111 = 3.5191732039E-03 + progress = 0.055994 -RE_112 = 3.4690263663E-03 + progress = 0.014250 -RE_113 = 3.1718394001E-03 + progress = 0.085669 -RE_114 = 2.8997481462E-03 + progress = 0.085783 -RE_115 = 2.5448246564E-03 + progress = 0.122398 -RE_116 = 2.3199264536E-03 + progress = 0.088375 -RE_117 = 2.3090563264E-03 + progress = 0.004686 -RE_118 = 2.3440061197E-03 - progress =-0.015136 -RE_119 = 2.2698584998E-03 + progress = 0.031633 -RE_120 = 2.2270135835E-03 + progress = 0.018876 -RE_121 = 1.9339007781E-03 + progress = 0.131617 -RE_122 = 1.8295794517E-03 + progress = 0.053943 -RE_123 = 1.7283663603E-03 + progress = 0.055320 -RE_124 = 1.7218145516E-03 + progress = 0.003791 -RE_125 = 1.7066824659E-03 + progress = 0.008788 -RE_126 = 1.7043756404E-03 + progress = 0.001352 -RE_127 = 1.6768227477E-03 + progress = 0.016166 -RE_128 = 1.6390399112E-03 + progress = 0.022532 -RE_129 = 1.6062413830E-03 + progress = 0.020011 -RE_130 = 1.5670819181E-03 + progress = 0.024380 -RE_131 = 1.5576382997E-03 + progress = 0.006026 -RE_132 = 1.4339522533E-03 + progress = 0.079406 -RE_133 = 1.3647268993E-03 + progress = 0.048276 -RE_134 = 1.2740421311E-03 + progress = 0.066449 -RE_135 = 1.2429622233E-03 + progress = 0.024395 -RE_136 = 1.2397535907E-03 + progress = 0.002581 -RE_137 = 1.2218234163E-03 + progress = 0.014463 -RE_138 = 1.2204795734E-03 + progress = 0.001100 -RE_139 = 1.2008874526E-03 + progress = 0.016053 -RE_140 = 1.1839650256E-03 + progress = 0.014092 -RE_141 = 1.0925720989E-03 + progress = 0.077192 -RE_142 = 1.0362017219E-03 + progress = 0.051594 -RE_143 = 9.0158411068E-04 + progress = 0.129914 -RE_144 = 8.3348805398E-04 + progress = 0.075529 -RE_145 = 7.7334421152E-04 + progress = 0.072159 -RE_146 = 7.3432800036E-04 + progress = 0.050451 -RE_147 = 7.2836560458E-04 + progress = 0.008120 -RE_148 = 7.1284189595E-04 + progress = 0.021313 -RE_149 = 6.8558403160E-04 + progress = 0.038238 -RE_150 = 6.4128181548E-04 + progress = 0.064620 -RE_151 = 6.3349985143E-04 + progress = 0.012135 -RE_152 = 6.2860512856E-04 + progress = 0.007726 -RE_153 = 5.8064299111E-04 + progress = 0.076299 -RE_154 = 5.5373973367E-04 + progress = 0.046334 -RE_155 = 4.9536504603E-04 + progress = 0.105419 -RE_156 = 4.9557899367E-04 - progress =-0.000432 -RE_157 = 4.9341283258E-04 + progress = 0.004371 -RE_158 = 4.8352854176E-04 + progress = 0.020032 -RE_159 = 4.5113848124E-04 + progress = 0.066987 -RE_160 = 4.0332100660E-04 + progress = 0.105993 -RE_161 = 3.9840481284E-04 + progress = 0.012189 -RE_162 = 3.5901250300E-04 + progress = 0.098875 -RE_163 = 3.4525330197E-04 + progress = 0.038325 -RE_164 = 3.2003429276E-04 + progress = 0.073045 -RE_165 = 3.0632791980E-04 + progress = 0.042828 -RE_166 = 2.3909781146E-04 + progress = 0.219471 -RE_167 = 2.0970517477E-04 + progress = 0.122931 -RE_168 = 1.9860069306E-04 + progress = 0.052953 -RE_169 = 1.9978827417E-04 - progress =-0.005980 -RE_170 = 1.6487547388E-04 + progress = 0.174749 -RE_171 = 1.5751735350E-04 + progress = 0.044628 -RE_172 = 1.4199432356E-04 + progress = 0.098548 -RE_173 = 1.4022099132E-04 + progress = 0.012489 -RE_174 = 1.3337990526E-04 + progress = 0.048788 -RE_175 = 1.3039585304E-04 + progress = 0.022373 -RE_176 = 1.2815016640E-04 + progress = 0.017222 -RE_177 = 1.1847856822E-04 + progress = 0.075471 -RE_178 = 1.1744772411E-04 + progress = 0.008701 -RE_179 = 1.1414804092E-04 + progress = 0.028095 -RE_180 = 9.6193802974E-05 + progress = 0.157289 -RE_181 = 8.8038781194E-05 + progress = 0.084777 -RE_182 = 8.4213277024E-05 + progress = 0.043452 -RE_183 = 8.0134521932E-05 + progress = 0.048434 -RE_184 = 6.6462133321E-05 + progress = 0.170618 -RE_185 = 6.2823973996E-05 + progress = 0.054740 -RE_186 = 5.6812096003E-05 + progress = 0.095694 -RE_187 = 5.2740906962E-05 + progress = 0.071661 -RE_188 = 4.9668006606E-05 + progress = 0.058264 -RE_189 = 4.2107682307E-05 + progress = 0.152217 -RE_190 = 3.8953048289E-05 + progress = 0.074918 -RE_191 = 3.7436838196E-05 + progress = 0.038924 -RE_192 = 3.6968351874E-05 + progress = 0.012514 -RE_193 = 3.6289053081E-05 + progress = 0.018375 -RE_194 = 3.6752728933E-05 - progress =-0.012777 -RE_195 = 3.6513405011E-05 -+ progress = 0.006512 -RE_196 = 3.7202540704E-05 - progress =-0.018873 -RE_197 = 3.6654422672E-05 -+ progress = 0.014733 -RE_198 = 3.5751677910E-05 + progress = 0.024629 -RE_199 = 3.4989230331E-05 + progress = 0.021326 -RE_200 = 3.3009585276E-05 + progress = 0.056579 -RE_201 = 3.1963664799E-05 + progress = 0.031685 -RE_202 = 3.1856388933E-05 + progress = 0.003356 -RE_203 = 3.1561846125E-05 + progress = 0.009246 -RE_204 = 3.1249693675E-05 + progress = 0.009890 -RE_205 = 2.6206144641E-05 + progress = 0.161395 -RE_206 = 2.4819945004E-05 + progress = 0.052896 -RE_207 = 2.2981605910E-05 + progress = 0.074067 -RE_208 = 2.1783234220E-05 + progress = 0.052145 -RE_209 = 1.9631934429E-05 + progress = 0.098759 -RE_210 = 1.9145505385E-05 + progress = 0.024777 -RE_211 = 1.8950859743E-05 + progress = 0.010167 -RE_212 = 1.8767035522E-05 + progress = 0.009700 -RE_213 = 1.8198710311E-05 + progress = 0.030283 -RE_214 = 1.8052213780E-05 + progress = 0.008050 -RE_215 = 1.6620553734E-05 + progress = 0.079307 -RE_216 = 1.5761791670E-05 + progress = 0.051669 -RE_217 = 1.3906698426E-05 + progress = 0.117696 -RE_218 = 1.3260408745E-05 + progress = 0.046473 -RE_219 = 1.2779114545E-05 + progress = 0.036296 -RE_220 = 1.2337063230E-05 + progress = 0.034592 -RE_221 = 1.2015052663E-05 + progress = 0.026101 -RE_222 = 1.2007181202E-05 + progress = 0.000655 -RE_223 = 1.1818276219E-05 + progress = 0.015733 -RE_224 = 1.1730213934E-05 + progress = 0.007451 -RE_225 = 1.1703683408E-05 + progress = 0.002262 -RE_226 = 1.1527287915E-05 + progress = 0.015072 -RE_227 = 1.1561768895E-05 - progress =-0.002991 -RE_228 = 1.1568577469E-05 - progress =-0.000589 -RE_229 = 1.1550559870E-05 -+ progress = 0.001557 -RE_230 = 1.1268763086E-05 + progress = 0.024397 -RE_231 = 1.1227488035E-05 + progress = 0.003663 -RE_232 = 1.1009469447E-05 + progress = 0.019418 -RE_233 = 1.0509019925E-05 + progress = 0.045456 -RE_234 = 1.0152473608E-05 + progress = 0.033928 -RE_235 = 9.6080042768E-06 + progress = 0.053629 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 235 -Total number of matrix-vector products: 235 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.3765 ---Everything below is processor times-- -Total time: 0.3698 - Initialization time: 0.0304 - init interaction: 0.0000 - init Dmatrix: 0.0053 - FFT setup: 0.0244 - make particle: 0.0001 - Internal fields: 0.3386 - one solution: 0.3386 - matvec products: 0.3267 - incident beam: 0.0006 - init solver: 0.0018 - one iteration: 0.0017 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.62/CrossSec-Y deleted file mode 100644 index 1df274b3..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.62/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.548643082e-24 -Qext = 8.427532388e-29 -Cabs = 1.409119103e-24 -Qabs = 7.668259406e-29 -Cenh = 1.5486430819E-24 -Crad = 1.3952397889E-25 - -EELS and Cathodoluminescence - -Peels = 3.0805451021E-03 -Pcl = 2.7753968284E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.62/log deleted file mode 100644 index 1cb93e87..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.62/log +++ /dev/null @@ -1,176 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.62 -grid 11 -lambda 342.49778570058356 -m 0.14 1.14 ' -lambda: 342.4977857 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 0.14+1.14i -Dipoles/lambda: 25.1165 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.403048285 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:-1502.631881+934.5389833i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 1.0398412648E+00 - progress =-0.039841 -RE_002 = 1.0230901239E+00 -+ progress = 0.016109 -RE_003 = 9.9747166994E-01 + progress = 0.025040 -RE_004 = 1.0390976036E+00 - progress =-0.041731 -RE_005 = 9.1535633554E-01 + progress = 0.119085 -RE_006 = 9.0825764092E-01 + progress = 0.007755 -RE_007 = 7.8540962738E-01 + progress = 0.135257 -RE_008 = 7.8679262412E-01 - progress =-0.001761 -RE_009 = 6.3612676429E-01 + progress = 0.191494 -RE_010 = 6.2846916526E-01 + progress = 0.012038 -RE_011 = 6.2529014535E-01 + progress = 0.005058 -RE_012 = 6.1894825720E-01 + progress = 0.010142 -RE_013 = 4.7772864895E-01 + progress = 0.228161 -RE_014 = 4.3118448640E-01 + progress = 0.097428 -RE_015 = 3.3919839787E-01 + progress = 0.213333 -RE_016 = 3.2177257622E-01 + progress = 0.051374 -RE_017 = 3.1994806412E-01 + progress = 0.005670 -RE_018 = 3.1627623797E-01 + progress = 0.011476 -RE_019 = 2.7893968985E-01 + progress = 0.118050 -RE_020 = 2.7921476786E-01 - progress =-0.000986 -RE_021 = 2.2496518177E-01 + progress = 0.194293 -RE_022 = 2.0770470800E-01 + progress = 0.076725 -RE_023 = 1.6601110552E-01 + progress = 0.200735 -RE_024 = 1.6900820452E-01 - progress =-0.018054 -RE_025 = 1.7368818772E-01 - progress =-0.027691 -RE_026 = 9.4076702730E-02 + progress = 0.458359 -RE_027 = 8.6625552434E-02 + progress = 0.079203 -RE_028 = 7.1519990912E-02 + progress = 0.174378 -RE_029 = 6.5505922433E-02 + progress = 0.084089 -RE_030 = 6.1076292416E-02 + progress = 0.067622 -RE_031 = 6.3032259592E-02 - progress =-0.032025 -RE_032 = 6.3495549187E-02 - progress =-0.007350 -RE_033 = 5.0572700026E-02 + progress = 0.203524 -RE_034 = 5.4577666727E-02 - progress =-0.079192 -RE_035 = 5.9309327586E-02 - progress =-0.086696 -RE_036 = 6.2204200224E-02 - progress =-0.048810 -RE_037 = 4.3298292985E-02 + progress = 0.303933 -RE_038 = 3.5132442552E-02 + progress = 0.188595 -RE_039 = 3.4436952009E-02 + progress = 0.019796 -RE_040 = 3.3444751753E-02 + progress = 0.028812 -RE_041 = 2.6805981473E-02 + progress = 0.198500 -RE_042 = 2.4980873553E-02 + progress = 0.068086 -RE_043 = 2.0708671856E-02 + progress = 0.171019 -RE_044 = 1.9406160015E-02 + progress = 0.062897 -RE_045 = 1.7808066113E-02 + progress = 0.082350 -RE_046 = 1.7579367069E-02 + progress = 0.012842 -RE_047 = 1.2839082437E-02 + progress = 0.269650 -RE_048 = 1.1950721033E-02 + progress = 0.069192 -RE_049 = 1.1928509846E-02 + progress = 0.001859 -RE_050 = 1.1188123566E-02 + progress = 0.062069 -RE_051 = 1.0229948976E-02 + progress = 0.085642 -RE_052 = 8.9052647066E-03 + progress = 0.129491 -RE_053 = 9.0279055571E-03 - progress =-0.013772 -RE_054 = 7.7536399144E-03 + progress = 0.141147 -RE_055 = 7.2707129503E-03 + progress = 0.062284 -RE_056 = 6.0936419754E-03 + progress = 0.161892 -RE_057 = 5.4218325311E-03 + progress = 0.110248 -RE_058 = 4.9174855557E-03 + progress = 0.093021 -RE_059 = 4.7334400480E-03 + progress = 0.037427 -RE_060 = 4.3991314406E-03 + progress = 0.070627 -RE_061 = 4.2119256092E-03 + progress = 0.042555 -RE_062 = 3.9976379095E-03 + progress = 0.050876 -RE_063 = 3.9356505341E-03 + progress = 0.015506 -RE_064 = 3.9312064111E-03 + progress = 0.001129 -RE_065 = 3.9098330018E-03 + progress = 0.005437 -RE_066 = 3.8549309792E-03 + progress = 0.014042 -RE_067 = 2.3606722340E-03 + progress = 0.387623 -RE_068 = 1.7367621992E-03 + progress = 0.264293 -RE_069 = 1.5505415318E-03 + progress = 0.107223 -RE_070 = 1.3397369125E-03 + progress = 0.135955 -RE_071 = 1.1559488704E-03 + progress = 0.137182 -RE_072 = 1.0384623362E-03 + progress = 0.101636 -RE_073 = 9.0983988798E-04 + progress = 0.123859 -RE_074 = 7.2529622083E-04 + progress = 0.202831 -RE_075 = 6.7680343540E-04 + progress = 0.066859 -RE_076 = 6.4072183087E-04 + progress = 0.053312 -RE_077 = 6.4128025898E-04 - progress =-0.000872 -RE_078 = 5.5106437738E-04 + progress = 0.140681 -RE_079 = 5.3286416577E-04 + progress = 0.033027 -RE_080 = 4.3296237535E-04 + progress = 0.187481 -RE_081 = 3.7958050540E-04 + progress = 0.123294 -RE_082 = 3.1833086736E-04 + progress = 0.161361 -RE_083 = 3.1602091250E-04 + progress = 0.007256 -RE_084 = 2.5602714996E-04 + progress = 0.189841 -RE_085 = 2.4511404930E-04 + progress = 0.042625 -RE_086 = 2.2119215679E-04 + progress = 0.097595 -RE_087 = 2.1179213851E-04 + progress = 0.042497 -RE_088 = 1.6795062935E-04 + progress = 0.207003 -RE_089 = 1.6854895963E-04 - progress =-0.003563 -RE_090 = 1.4143773276E-04 + progress = 0.160851 -RE_091 = 1.3748145302E-04 + progress = 0.027972 -RE_092 = 1.0727906232E-04 + progress = 0.219683 -RE_093 = 1.0427027102E-04 + progress = 0.028046 -RE_094 = 7.5003033433E-05 + progress = 0.280686 -RE_095 = 7.5628020219E-05 - progress =-0.008333 -RE_096 = 6.4676394899E-05 + progress = 0.144809 -RE_097 = 6.1115508899E-05 + progress = 0.055057 -RE_098 = 5.7232103000E-05 + progress = 0.063542 -RE_099 = 5.7949636590E-05 - progress =-0.012537 -RE_100 = 5.7040993750E-05 + progress = 0.015680 -RE_101 = 5.6508174861E-05 + progress = 0.009341 -RE_102 = 4.6423142771E-05 + progress = 0.178470 -RE_103 = 3.8979624272E-05 + progress = 0.160341 -RE_104 = 3.1610059739E-05 + progress = 0.189062 -RE_105 = 2.4808421271E-05 + progress = 0.215173 -RE_106 = 2.0320088246E-05 + progress = 0.180920 -RE_107 = 1.9870339541E-05 + progress = 0.022133 -RE_108 = 2.0089573855E-05 - progress =-0.011033 -RE_109 = 1.6480728433E-05 + progress = 0.179638 -RE_110 = 1.4598087756E-05 + progress = 0.114233 -RE_111 = 1.2985247602E-05 + progress = 0.110483 -RE_112 = 1.2286338033E-05 + progress = 0.053823 -RE_113 = 9.7699170417E-06 + progress = 0.204815 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 113 -Total number of matrix-vector products: 113 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1842 ---Everything below is processor times-- -Total time: 0.1814 - Initialization time: 0.0275 - init interaction: 0.0000 - init Dmatrix: 0.0054 - FFT setup: 0.0214 - make particle: 0.0001 - Internal fields: 0.1532 - one solution: 0.1532 - matvec products: 0.1476 - incident beam: 0.0006 - init solver: 0.0018 - one iteration: 0.0017 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.74/CrossSec-Y deleted file mode 100644 index cd809b7b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 7.778233695e-25 -Qext = 4.232822731e-29 -Cabs = 7.044120544e-25 -Qabs = 3.833327041e-29 -Cenh = 7.7782336954E-25 -Crad = 7.3411315157E-26 - -EELS and Cathodoluminescence - -Peels = 1.4975943416E-03 -Pcl = 1.4134361925E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.74/log deleted file mode 100644 index 7db07ad6..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.74/log +++ /dev/null @@ -1,132 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.74 -grid 11 -lambda 331.5085519347894 -m 0.17 0.83 ' -lambda: 331.5085519 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 0.17+0.83i -Dipoles/lambda: 24.3106 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.449558173 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:-692.3573824+273.293467i -x_0 = E_inc -RE_000 = 8.1185389672E-01 -RE_001 = 8.6235140509E-01 - progress =-0.062200 -RE_002 = 7.2905525830E-01 + progress = 0.154573 -RE_003 = 6.1278907065E-01 + progress = 0.159475 -RE_004 = 5.8845955162E-01 + progress = 0.039703 -RE_005 = 5.3443165038E-01 + progress = 0.091812 -RE_006 = 4.4550360046E-01 + progress = 0.166397 -RE_007 = 4.3159678074E-01 + progress = 0.031216 -RE_008 = 3.7550174541E-01 + progress = 0.129971 -RE_009 = 2.7205213839E-01 + progress = 0.275497 -RE_010 = 2.2675204925E-01 + progress = 0.166513 -RE_011 = 2.0658964714E-01 + progress = 0.088918 -RE_012 = 1.4539879276E-01 + progress = 0.296195 -RE_013 = 1.4011435167E-01 + progress = 0.036344 -RE_014 = 1.2059673064E-01 + progress = 0.139298 -RE_015 = 1.1985869698E-01 + progress = 0.006120 -RE_016 = 9.8312508833E-02 + progress = 0.179763 -RE_017 = 9.2980163595E-02 + progress = 0.054239 -RE_018 = 6.0961955774E-02 + progress = 0.344355 -RE_019 = 5.5073406286E-02 + progress = 0.096594 -RE_020 = 4.4321598158E-02 + progress = 0.195227 -RE_021 = 3.7054502527E-02 + progress = 0.163963 -RE_022 = 2.9424889943E-02 + progress = 0.205902 -RE_023 = 2.8686455036E-02 + progress = 0.025096 -RE_024 = 2.7252472770E-02 + progress = 0.049988 -RE_025 = 2.1743546143E-02 + progress = 0.202144 -RE_026 = 1.0828907503E-02 + progress = 0.501971 -RE_027 = 1.0477960698E-02 + progress = 0.032408 -RE_028 = 7.8361877970E-03 + progress = 0.252127 -RE_029 = 7.7609965455E-03 + progress = 0.009595 -RE_030 = 5.3259559777E-03 + progress = 0.313754 -RE_031 = 5.3090187507E-03 + progress = 0.003180 -RE_032 = 4.6006498792E-03 + progress = 0.133427 -RE_033 = 4.6063398209E-03 - progress =-0.001237 -RE_034 = 4.0942202195E-03 + progress = 0.111177 -RE_035 = 3.1792735028E-03 + progress = 0.223473 -RE_036 = 2.0446376785E-03 + progress = 0.356885 -RE_037 = 2.0876738563E-03 - progress =-0.021048 -RE_038 = 2.2061206635E-03 - progress =-0.056736 -RE_039 = 1.8434869237E-03 + progress = 0.164376 -RE_040 = 1.3586809993E-03 + progress = 0.262983 -RE_041 = 1.3560046811E-03 + progress = 0.001970 -RE_042 = 1.0342308750E-03 + progress = 0.237295 -RE_043 = 9.7764358084E-04 + progress = 0.054714 -RE_044 = 1.0884380648E-03 - progress =-0.113328 -RE_045 = 1.0897352256E-03 - progress =-0.001192 -RE_046 = 1.1274805941E-03 - progress =-0.034637 -RE_047 = 1.1428039828E-03 - progress =-0.013591 -RE_048 = 8.7759684233E-04 + progress = 0.232067 -RE_049 = 5.5652361634E-04 + progress = 0.365855 -RE_050 = 6.0838044211E-04 - progress =-0.093180 -RE_051 = 6.5161093110E-04 - progress =-0.071058 -RE_052 = 4.5026543019E-04 + progress = 0.308997 -RE_053 = 4.3570623779E-04 + progress = 0.032335 -RE_054 = 3.3581654415E-04 + progress = 0.229259 -RE_055 = 3.0578631359E-04 + progress = 0.089425 -RE_056 = 1.4487256382E-04 + progress = 0.526229 -RE_057 = 1.4648588384E-04 - progress =-0.011136 -RE_058 = 1.3418650717E-04 + progress = 0.083963 -RE_059 = 1.2703223593E-04 + progress = 0.053316 -RE_060 = 7.7306470780E-05 + progress = 0.391442 -RE_061 = 6.4750932786E-05 + progress = 0.162413 -RE_062 = 4.4573809954E-05 + progress = 0.311611 -RE_063 = 4.2412331180E-05 + progress = 0.048492 -RE_064 = 4.3273779270E-05 - progress =-0.020311 -RE_065 = 3.3524985535E-05 + progress = 0.225282 -RE_066 = 1.3003066926E-05 + progress = 0.612138 -RE_067 = 1.0666792671E-05 + progress = 0.179671 -RE_068 = 1.1536955310E-05 - progress =-0.081577 -RE_069 = 9.4724861196E-06 + progress = 0.178944 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 69 -Total number of matrix-vector products: 70 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1490 ---Everything below is processor times-- -Total time: 0.1473 - Initialization time: 0.0307 - init interaction: 0.0000 - init Dmatrix: 0.0057 - FFT setup: 0.0243 - make particle: 0.0001 - Internal fields: 0.1158 - one solution: 0.1158 - matvec products: 0.1111 - incident beam: 0.0006 - init solver: 0.0018 - one iteration: 0.0016 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.87/CrossSec-Y deleted file mode 100644 index 39d1210c..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.87/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.184547188e-25 -Qext = 1.188804728e-29 -Cabs = 2.111991615e-25 -Qabs = 1.149320844e-29 -Cenh = 2.1845471885E-25 -Crad = 7.2555573274E-27 - -EELS and Cathodoluminescence - -Peels = 4.0647633935E-04 -Pcl = 1.3500337269E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.87/log deleted file mode 100644 index 03799c96..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.87/log +++ /dev/null @@ -1,72 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.87 -grid 11 -lambda 320.3726057457655 -m 0.81 0.39 ' -lambda: 320.3726057 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 0.81+0.39i -Dipoles/lambda: 23.494 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.499943885 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:-76.50068148+172.0422359i -x_0 = E_inc -RE_000 = 2.0805680833E-01 -RE_001 = 1.3461818229E-01 + progress = 0.352974 -RE_002 = 1.8784262704E-02 + progress = 0.860463 -RE_003 = 8.8179023866E-03 + progress = 0.530570 -RE_004 = 3.4473866531E-03 + progress = 0.609047 -RE_005 = 7.1085141067E-04 + progress = 0.793800 -RE_006 = 1.8176809408E-04 + progress = 0.744295 -RE_007 = 6.9931668168E-05 + progress = 0.615270 -RE_008 = 2.0866462190E-05 + progress = 0.701616 -RE_009 = 3.5499172165E-06 + progress = 0.829875 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 9 -Total number of matrix-vector products: 10 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0477 ---Everything below is processor times-- -Total time: 0.0471 - Initialization time: 0.0283 - init interaction: 0.0000 - init Dmatrix: 0.0056 - FFT setup: 0.0220 - make particle: 0.0001 - Internal fields: 0.0180 - one solution: 0.0180 - matvec products: 0.0167 - incident beam: 0.0006 - init solver: 0.0019 - one iteration: 0.0017 - matvec products: 0.0017 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.99/CrossSec-Y deleted file mode 100644 index 4282791e..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.99/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.789994098e-25 -Qext = 1.518281772e-29 -Cabs = 2.660762435e-25 -Qabs = 1.44795543e-29 -Cenh = 2.7899940983E-25 -Crad = 1.2923166379E-26 - -EELS and Cathodoluminescence - -Peels = 5.0351822469E-04 -Pcl = 2.3322808448E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/3.99/log deleted file mode 100644 index 0248e0dd..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/3.99/log +++ /dev/null @@ -1,74 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/3.99 -grid 11 -lambda 310.737339407547 -m 1.13 0.62 ' -lambda: 310.7373394 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 1.13+0.62i -Dipoles/lambda: 22.7874 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.546453773 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:96.83449389+246.3381268i -x_0 = E_inc -RE_000 = 2.9573156413E-01 -RE_001 = 2.1684669675E-01 + progress = 0.266745 -RE_002 = 4.6159675100E-02 + progress = 0.787132 -RE_003 = 2.7459682949E-02 + progress = 0.405115 -RE_004 = 1.4960094711E-02 + progress = 0.455198 -RE_005 = 3.6166641084E-03 + progress = 0.758246 -RE_006 = 1.1782316378E-03 + progress = 0.674221 -RE_007 = 6.6654721276E-04 + progress = 0.434282 -RE_008 = 3.1383836140E-04 + progress = 0.529158 -RE_009 = 5.0411179913E-05 + progress = 0.839372 -RE_010 = 1.7075517470E-05 + progress = 0.661275 -RE_011 = 8.5185955323E-06 + progress = 0.501122 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 11 -Total number of matrix-vector products: 12 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0511 ---Everything below is processor times-- -Total time: 0.0504 - Initialization time: 0.0302 - init interaction: 0.0000 - init Dmatrix: 0.0056 - FFT setup: 0.0240 - make particle: 0.0001 - Internal fields: 0.0197 - one solution: 0.0197 - matvec products: 0.0184 - incident beam: 0.0006 - init solver: 0.0018 - one iteration: 0.0009 - matvec products: 0.0009 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.12/CrossSec-Y deleted file mode 100644 index b486d940..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.399441231e-25 -Qext = 1.849935689e-29 -Cabs = 3.146186602e-25 -Qabs = 1.712117517e-29 -Cenh = 3.3994412305E-25 -Crad = 2.5325462833E-26 - -EELS and Cathodoluminescence - -Peels = 5.9414866669E-04 -Pcl = 4.4263421413E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.12/log deleted file mode 100644 index f33c2578..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.12/log +++ /dev/null @@ -1,80 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.12 -grid 11 -lambda 300.9325204456584 -m 1.34 0.96 ' -lambda: 300.9325204 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 1.34+0.96i -Dipoles/lambda: 22.0684 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.596839485 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:254.5696327+314.0187048i -x_0 = E_inc -RE_000 = 4.5665287063E-01 -RE_001 = 3.8988956554E-01 + progress = 0.146201 -RE_002 = 1.3777255117E-01 + progress = 0.646637 -RE_003 = 1.0070630799E-01 + progress = 0.269039 -RE_004 = 7.3293318918E-02 + progress = 0.272207 -RE_005 = 3.3553483447E-02 + progress = 0.542203 -RE_006 = 1.3587572487E-02 + progress = 0.595047 -RE_007 = 1.0274161708E-02 + progress = 0.243856 -RE_008 = 9.3107228806E-03 + progress = 0.093773 -RE_009 = 1.7940933896E-03 + progress = 0.807309 -RE_010 = 7.7929976772E-04 + progress = 0.565630 -RE_011 = 4.8266114238E-04 + progress = 0.380648 -RE_012 = 1.9572012029E-04 + progress = 0.594498 -RE_013 = 1.2384871551E-04 + progress = 0.367215 -RE_014 = 6.0981171293E-05 + progress = 0.507616 -RE_015 = 2.8579725538E-05 + progress = 0.531335 -RE_016 = 1.1881297748E-05 + progress = 0.584275 -RE_017 = 6.3370705834E-06 + progress = 0.466635 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 17 -Total number of matrix-vector products: 18 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0608 ---Everything below is processor times-- -Total time: 0.0590 - Initialization time: 0.0291 - init interaction: 0.0000 - init Dmatrix: 0.0054 - FFT setup: 0.0230 - make particle: 0.0001 - Internal fields: 0.0291 - one solution: 0.0291 - matvec products: 0.0276 - incident beam: 0.0005 - init solver: 0.0011 - one iteration: 0.0017 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.24/CrossSec-Y deleted file mode 100644 index 43034144..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.24/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.602800463e-25 -Qext = 1.960601377e-29 -Cabs = 3.290324597e-25 -Qabs = 1.790555709e-29 -Cenh = 3.6028004628E-25 -Crad = 3.1247586564E-26 - -EELS and Cathodoluminescence - -Peels = 6.1186999777E-04 -Pcl = 5.3068330925E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.24/log deleted file mode 100644 index d5b004ac..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.24/log +++ /dev/null @@ -1,84 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.24 -grid 11 -lambda 292.4155623198378 -m 1.39 1.16 ' -lambda: 292.4155623 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 1.39+1.16i -Dipoles/lambda: 21.4438 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.643349372 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:330.4878806+342.6939513i -x_0 = E_inc -RE_000 = 5.4287208874E-01 -RE_001 = 4.9343401103E-01 + progress = 0.091068 -RE_002 = 2.0697776052E-01 + progress = 0.580536 -RE_003 = 1.5912834201E-01 + progress = 0.231181 -RE_004 = 1.2591751990E-01 + progress = 0.208705 -RE_005 = 7.1636790719E-02 + progress = 0.431082 -RE_006 = 3.2458126400E-02 + progress = 0.546907 -RE_007 = 2.6223021546E-02 + progress = 0.192097 -RE_008 = 2.7640496471E-02 - progress =-0.054055 -RE_009 = 6.5224088599E-03 + progress = 0.764027 -RE_010 = 3.1492256941E-03 + progress = 0.517168 -RE_011 = 2.0674836628E-03 + progress = 0.343495 -RE_012 = 1.0821681618E-03 + progress = 0.476577 -RE_013 = 7.3344855182E-04 + progress = 0.322242 -RE_014 = 4.0657501177E-04 + progress = 0.445667 -RE_015 = 2.1421233465E-04 + progress = 0.473130 -RE_016 = 1.0061092860E-04 + progress = 0.530321 -RE_017 = 6.6746980895E-05 + progress = 0.336583 -RE_018 = 4.6360842962E-05 + progress = 0.305424 -RE_019 = 1.9168246561E-05 + progress = 0.586542 -RE_020 = 1.0479728491E-05 + progress = 0.453277 -RE_021 = 6.1856480642E-06 + progress = 0.409751 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 21 -Total number of matrix-vector products: 22 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0685 ---Everything below is processor times-- -Total time: 0.0679 - Initialization time: 0.0301 - init interaction: 0.0000 - init Dmatrix: 0.0056 - FFT setup: 0.0238 - make particle: 0.0001 - Internal fields: 0.0371 - one solution: 0.0371 - matvec products: 0.0351 - incident beam: 0.0006 - init solver: 0.0018 - one iteration: 0.0016 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.36/CrossSec-Y deleted file mode 100644 index 15819bf1..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.36/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.587284166e-25 -Qext = 1.952157592e-29 -Cabs = 3.257724481e-25 -Qabs = 1.772815111e-29 -Cenh = 3.5872841662E-25 -Crad = 3.2955968496E-26 - -EELS and Cathodoluminescence - -Peels = 5.9246690627E-04 -Pcl = 5.4429255653E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.36/log deleted file mode 100644 index 0c9bbb4c..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.36/log +++ /dev/null @@ -1,86 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.36 -grid 11 -lambda 284.36742757709 -m 1.41 1.26 ' -lambda: 284.3674276 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 1.41+1.26i -Dipoles/lambda: 20.8536 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.68985926 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:368.2656618+350.9314192i -x_0 = E_inc -RE_000 = 5.8511483518E-01 -RE_001 = 5.5282338696E-01 + progress = 0.055188 -RE_002 = 2.4814192425E-01 + progress = 0.551137 -RE_003 = 1.9411432344E-01 + progress = 0.217729 -RE_004 = 1.6014985891E-01 + progress = 0.174971 -RE_005 = 9.6163944752E-02 + progress = 0.399538 -RE_006 = 4.7087583238E-02 + progress = 0.510341 -RE_007 = 3.8649624419E-02 + progress = 0.179197 -RE_008 = 4.1826201004E-02 - progress =-0.082189 -RE_009 = 1.1088632349E-02 + progress = 0.734888 -RE_010 = 5.8223542984E-03 + progress = 0.474926 -RE_011 = 3.8975733315E-03 + progress = 0.330585 -RE_012 = 2.3385677104E-03 + progress = 0.399994 -RE_013 = 1.6032487234E-03 + progress = 0.314431 -RE_014 = 9.3103091625E-04 + progress = 0.419285 -RE_015 = 4.9880967985E-04 + progress = 0.464239 -RE_016 = 2.6080798057E-04 + progress = 0.477139 -RE_017 = 1.8859467506E-04 + progress = 0.276883 -RE_018 = 1.2090835891E-04 + progress = 0.358898 -RE_019 = 5.5687833675E-05 + progress = 0.539421 -RE_020 = 3.4985176726E-05 + progress = 0.371763 -RE_021 = 2.1693231518E-05 + progress = 0.379931 -RE_022 = 1.3964959411E-05 + progress = 0.356253 -RE_023 = 7.2996996779E-06 + progress = 0.477285 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 23 -Total number of matrix-vector products: 24 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0757 ---Everything below is processor times-- -Total time: 0.0742 - Initialization time: 0.0308 - init interaction: 0.0000 - init Dmatrix: 0.0054 - FFT setup: 0.0247 - make particle: 0.0001 - Internal fields: 0.0427 - one solution: 0.0427 - matvec products: 0.0406 - incident beam: 0.0006 - init solver: 0.0017 - one iteration: 0.0016 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.49/CrossSec-Y deleted file mode 100644 index 39660a88..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.49/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.529883111e-25 -Qext = 1.920920617e-29 -Cabs = 3.199309186e-25 -Qabs = 1.741026199e-29 -Cenh = 3.5298831112E-25 -Crad = 3.3057392477E-26 - -EELS and Cathodoluminescence - -Peels = 5.6610734378E-04 -Pcl = 5.3016012309E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.49/log deleted file mode 100644 index 45de25cb..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.49/log +++ /dev/null @@ -1,87 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.49 -grid 11 -lambda 276.1340722129426 -m 1.41 1.33 ' -lambda: 276.1340722 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 1.41+1.33i -Dipoles/lambda: 20.2498 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.740244972 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:393.1448358+358.6425946i -x_0 = E_inc -RE_000 = 6.1746710015E-01 -RE_001 = 6.0443300079E-01 + progress = 0.021109 -RE_002 = 2.8359020331E-01 + progress = 0.530816 -RE_003 = 2.2346525474E-01 + progress = 0.212013 -RE_004 = 1.9082305914E-01 + progress = 0.146073 -RE_005 = 1.1577040283E-01 + progress = 0.393310 -RE_006 = 6.0682668362E-02 + progress = 0.475836 -RE_007 = 4.9955004773E-02 + progress = 0.176783 -RE_008 = 5.3373037042E-02 - progress =-0.068422 -RE_009 = 1.5599393134E-02 + progress = 0.707729 -RE_010 = 8.9328245618E-03 + progress = 0.427361 -RE_011 = 6.0942649874E-03 + progress = 0.317767 -RE_012 = 4.0605002075E-03 + progress = 0.333718 -RE_013 = 2.7451089672E-03 + progress = 0.323948 -RE_014 = 1.6381345995E-03 + progress = 0.403253 -RE_015 = 8.6587305471E-04 + progress = 0.471427 -RE_016 = 5.1602623868E-04 + progress = 0.404039 -RE_017 = 3.7349599383E-04 + progress = 0.276207 -RE_018 = 2.2346147437E-04 + progress = 0.401703 -RE_019 = 1.1565118693E-04 + progress = 0.482456 -RE_020 = 7.7389750775E-05 + progress = 0.330835 -RE_021 = 4.9621666293E-05 + progress = 0.358808 -RE_022 = 3.3743565663E-05 + progress = 0.319983 -RE_023 = 1.5111443850E-05 + progress = 0.552168 -RE_024 = 6.4222365441E-06 + progress = 0.575008 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 24 -Total number of matrix-vector products: 25 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0769 ---Everything below is processor times-- -Total time: 0.0750 - Initialization time: 0.0307 - init interaction: 0.0000 - init Dmatrix: 0.0054 - FFT setup: 0.0245 - make particle: 0.0001 - Internal fields: 0.0436 - one solution: 0.0436 - matvec products: 0.0408 - incident beam: 0.0010 - init solver: 0.0033 - one iteration: 0.0016 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.61/CrossSec-Y deleted file mode 100644 index 2c2924a6..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.61/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.496978073e-25 -Qext = 1.903014085e-29 -Cabs = 3.174992165e-25 -Qabs = 1.727793164e-29 -Cenh = 3.4969780728E-25 -Crad = 3.2198590751E-26 - -EELS and Cathodoluminescence - -Peels = 5.4623156013E-04 -Pcl = 5.0294528858E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.61/log deleted file mode 100644 index e0404156..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.61/log +++ /dev/null @@ -1,88 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.61 -grid 11 -lambda 268.9462004850569 -m 1.38 1.37 ' -lambda: 268.9462005 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 1.38+1.37i -Dipoles/lambda: 19.7227 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.78675486 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:405.3290464+373.0319167i -x_0 = E_inc -RE_000 = 6.4399167886E-01 -RE_001 = 6.5038851373E-01 - progress =-0.009933 -RE_002 = 3.1411430517E-01 + progress = 0.517036 -RE_003 = 2.4748709605E-01 + progress = 0.212111 -RE_004 = 2.1723654763E-01 + progress = 0.122231 -RE_005 = 1.2924469743E-01 + progress = 0.405051 -RE_006 = 7.1635149878E-02 + progress = 0.445740 -RE_007 = 5.8745864642E-02 + progress = 0.179930 -RE_008 = 6.0959355232E-02 - progress =-0.037679 -RE_009 = 1.9149097315E-02 + progress = 0.685871 -RE_010 = 1.1835680520E-02 + progress = 0.381920 -RE_011 = 8.2332798441E-03 + progress = 0.304368 -RE_012 = 5.8958300829E-03 + progress = 0.283903 -RE_013 = 3.8519397619E-03 + progress = 0.346667 -RE_014 = 2.3128608240E-03 + progress = 0.399559 -RE_015 = 1.2038021308E-03 + progress = 0.479518 -RE_016 = 8.0130458605E-04 + progress = 0.334355 -RE_017 = 5.4774441404E-04 + progress = 0.316434 -RE_018 = 3.2974850528E-04 + progress = 0.397988 -RE_019 = 1.7832491662E-04 + progress = 0.459209 -RE_020 = 1.2057380796E-04 + progress = 0.323853 -RE_021 = 8.0547750169E-05 + progress = 0.331963 -RE_022 = 5.6285490672E-05 + progress = 0.301216 -RE_023 = 2.2703508601E-05 + progress = 0.596637 -RE_024 = 1.2540099648E-05 + progress = 0.447658 -RE_025 = 7.8838453504E-06 + progress = 0.371309 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 25 -Total number of matrix-vector products: 26 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0701 ---Everything below is processor times-- -Total time: 0.0677 - Initialization time: 0.0277 - init interaction: 0.0000 - init Dmatrix: 0.0054 - FFT setup: 0.0216 - make particle: 0.0001 - Internal fields: 0.0392 - one solution: 0.0392 - matvec products: 0.0371 - incident beam: 0.0006 - init solver: 0.0020 - one iteration: 0.0019 - matvec products: 0.0018 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.74/CrossSec-Y deleted file mode 100644 index fc37b4f1..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.430072455e-25 -Qext = 1.866604839e-29 -Cabs = 3.123930416e-25 -Qabs = 1.700005964e-29 -Cenh = 3.4300724546E-25 -Crad = 3.0614203900E-26 - -EELS and Cathodoluminescence - -Peels = 5.2108642292E-04 -Pcl = 4.6508189585E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.74/log deleted file mode 100644 index af13d96d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.74/log +++ /dev/null @@ -1,89 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.74 -grid 11 -lambda 261.57003886837816 -m 1.35 1.39 ' -lambda: 261.5700389 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 1.35+1.39i -Dipoles/lambda: 19.1818 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.837140572 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:410.9377955+385.9669713i -x_0 = E_inc -RE_000 = 6.6412968521E-01 -RE_001 = 6.9152039373E-01 - progress =-0.041243 -RE_002 = 3.4091674329E-01 + progress = 0.507004 -RE_003 = 2.6820869896E-01 + progress = 0.213272 -RE_004 = 2.4098880759E-01 + progress = 0.101488 -RE_005 = 1.3908014052E-01 + progress = 0.422877 -RE_006 = 8.0974784931E-02 + progress = 0.417783 -RE_007 = 6.5960790452E-02 + progress = 0.185416 -RE_008 = 6.5283286694E-02 + progress = 0.010271 -RE_009 = 2.2260965797E-02 + progress = 0.659010 -RE_010 = 1.4751526066E-02 + progress = 0.337337 -RE_011 = 1.0551661026E-02 + progress = 0.284707 -RE_012 = 8.0238905882E-03 + progress = 0.239561 -RE_013 = 4.9223525630E-03 + progress = 0.386538 -RE_014 = 2.9121533645E-03 + progress = 0.408382 -RE_015 = 1.5235614041E-03 + progress = 0.476827 -RE_016 = 1.0986261606E-03 + progress = 0.278909 -RE_017 = 6.9016522858E-04 + progress = 0.371792 -RE_018 = 4.4074701723E-04 + progress = 0.361389 -RE_019 = 2.2973486068E-04 + progress = 0.478760 -RE_020 = 1.5582990286E-04 + progress = 0.321697 -RE_021 = 1.0886682214E-04 + progress = 0.301374 -RE_022 = 7.3626303211E-05 + progress = 0.323703 -RE_023 = 2.9645366668E-05 + progress = 0.597354 -RE_024 = 2.0389136680E-05 + progress = 0.312232 -RE_025 = 1.2152749651E-05 + progress = 0.403960 -RE_026 = 8.6491104695E-06 + progress = 0.288300 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 26 -Total number of matrix-vector products: 27 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0792 ---Everything below is processor times-- -Total time: 0.0779 - Initialization time: 0.0302 - init interaction: 0.0000 - init Dmatrix: 0.0052 - FFT setup: 0.0243 - make particle: 0.0001 - Internal fields: 0.0470 - one solution: 0.0470 - matvec products: 0.0444 - incident beam: 0.0007 - init solver: 0.0017 - one iteration: 0.0020 - matvec products: 0.0020 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.86/CrossSec-Y deleted file mode 100644 index 8ae61f37..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.86/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.337846258e-25 -Qext = 1.816416434e-29 -Cabs = 3.050287761e-25 -Qabs = 1.659930503e-29 -Cenh = 3.3378462583E-25 -Crad = 2.8755849697E-26 - -EELS and Cathodoluminescence - -Peels = 4.9455530553E-04 -Pcl = 4.2606390264E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.86/log deleted file mode 100644 index f724b160..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.86/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.86 -grid 11 -lambda 255.11151939014658 -m 1.33 1.39 ' -lambda: 255.1115194 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 1.33+1.39i -Dipoles/lambda: 18.7082 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.88365046 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:409.6451228+393.9471517i -x_0 = E_inc -RE_000 = 6.7393691731E-01 -RE_001 = 7.1987046276E-01 - progress =-0.068157 -RE_002 = 3.5850998322E-01 + progress = 0.501980 -RE_003 = 2.8172712216E-01 + progress = 0.214172 -RE_004 = 2.5664670021E-01 + progress = 0.089024 -RE_005 = 1.4379700171E-01 + progress = 0.439708 -RE_006 = 8.6628870240E-02 + progress = 0.397561 -RE_007 = 7.0024422920E-02 + progress = 0.191673 -RE_008 = 6.5496882800E-02 + progress = 0.064657 -RE_009 = 2.4413047303E-02 + progress = 0.627264 -RE_010 = 1.7026184389E-02 + progress = 0.302578 -RE_011 = 1.2671080852E-02 + progress = 0.255789 -RE_012 = 9.9859210592E-03 + progress = 0.211912 -RE_013 = 5.5889300416E-03 + progress = 0.440319 -RE_014 = 3.2022706180E-03 + progress = 0.427033 -RE_015 = 1.7450320809E-03 + progress = 0.455064 -RE_016 = 1.2856701672E-03 + progress = 0.263240 -RE_017 = 7.5456754849E-04 + progress = 0.413094 -RE_018 = 5.1335404545E-04 + progress = 0.319671 -RE_019 = 2.4682690529E-04 + progress = 0.519188 -RE_020 = 1.7132832025E-04 + progress = 0.305877 -RE_021 = 1.2311536545E-04 + progress = 0.281407 -RE_022 = 7.5313927023E-05 + progress = 0.388265 -RE_023 = 3.3988119530E-05 + progress = 0.548714 -RE_024 = 2.5433639859E-05 + progress = 0.251690 -RE_025 = 1.5260538080E-05 + progress = 0.399986 -RE_026 = 1.1317004915E-05 + progress = 0.258414 -RE_027 = 5.7161771607E-06 + progress = 0.494904 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0829 ---Everything below is processor times-- -Total time: 0.0807 - Initialization time: 0.0305 - init interaction: 0.0000 - init Dmatrix: 0.0056 - FFT setup: 0.0241 - make particle: 0.0001 - Internal fields: 0.0495 - one solution: 0.0495 - matvec products: 0.0468 - incident beam: 0.0006 - init solver: 0.0018 - one iteration: 0.0016 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.98/CrossSec-Y deleted file mode 100644 index a4b02de4..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.98/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.248938855e-25 -Qext = 1.768034078e-29 -Cabs = 2.978526623e-25 -Qabs = 1.620878941e-29 -Cenh = 3.2489388551E-25 -Crad = 2.7041223210E-26 - -EELS and Cathodoluminescence - -Peels = 4.6978267951E-04 -Pcl = 3.9100453604E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/4.98/log deleted file mode 100644 index 36d30136..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/4.98/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/4.98 -grid 11 -lambda 248.96425386267316 -m 1.31 1.39 ' -lambda: 248.9642539 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 1.31+1.39i -Dipoles/lambda: 18.2574 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.930160348 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:408.3446553+402.1619594i -x_0 = E_inc -RE_000 = 6.8387896513E-01 -RE_001 = 7.4802391661E-01 - progress =-0.093796 -RE_002 = 3.7727232885E-01 + progress = 0.495641 -RE_003 = 2.9647446482E-01 + progress = 0.214163 -RE_004 = 2.7216582300E-01 + progress = 0.081992 -RE_005 = 1.4952495881E-01 + progress = 0.450611 -RE_006 = 9.3012780477E-02 + progress = 0.377945 -RE_007 = 7.4602916970E-02 + progress = 0.197928 -RE_008 = 6.5451588402E-02 + progress = 0.122667 -RE_009 = 2.7376324503E-02 + progress = 0.581732 -RE_010 = 1.9966253279E-02 + progress = 0.270674 -RE_011 = 1.5871615261E-02 + progress = 0.205078 -RE_012 = 1.2508101633E-02 + progress = 0.211920 -RE_013 = 6.2594828733E-03 + progress = 0.499566 -RE_014 = 3.4646671683E-03 + progress = 0.446493 -RE_015 = 2.0571001397E-03 + progress = 0.406263 -RE_016 = 1.4675547595E-03 + progress = 0.286591 -RE_017 = 8.3847654686E-04 + progress = 0.428657 -RE_018 = 5.9746012959E-04 + progress = 0.287446 -RE_019 = 2.6676070254E-04 + progress = 0.553509 -RE_020 = 1.9430661513E-04 + progress = 0.271607 -RE_021 = 1.4328116964E-04 + progress = 0.262603 -RE_022 = 7.6390159299E-05 + progress = 0.466851 -RE_023 = 4.1629387698E-05 + progress = 0.455043 -RE_024 = 2.8569190985E-05 + progress = 0.313725 -RE_025 = 1.8701266121E-05 + progress = 0.345404 -RE_026 = 1.4363074556E-05 + progress = 0.231973 -RE_027 = 6.7600212228E-06 + progress = 0.529347 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0822 ---Everything below is processor times-- -Total time: 0.0804 - Initialization time: 0.0300 - init interaction: 0.0000 - init Dmatrix: 0.0053 - FFT setup: 0.0240 - make particle: 0.0001 - Internal fields: 0.0497 - one solution: 0.0497 - matvec products: 0.0471 - incident beam: 0.0006 - init solver: 0.0018 - one iteration: 0.0017 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/11/5.11/CrossSec-Y deleted file mode 100644 index 9803761b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/5.11/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.125149969e-25 -Qext = 1.70066963e-29 -Cabs = 2.874183579e-25 -Qabs = 1.564096691e-29 -Cenh = 3.1251499686E-25 -Crad = 2.5096638966E-26 - -EELS and Cathodoluminescence - -Peels = 4.4038728178E-04 -Pcl = 3.5365472784E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/11/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/11/5.11/log deleted file mode 100644 index 9260f9a3..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/11/5.11/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/11/5.11 -grid 11 -lambda 242.63052529082435 -m 1.3 1.38 ' -lambda: 242.6305253 -shape: sphere; diameter:150 -box dimensions: 11x11x11 -refractive index: 1.3+1.38i -Dipoles/lambda: 17.7929 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 739 -Volume-equivalent size parameter: 1.98054606 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 22x22x22 -Memory usage for MatVec matrices: 0.5 MB -Total memory usage: 0.7 MB - -here we go, calc Y - -CoupleConstant:403.4630645+405.6749291i -x_0 = E_inc -RE_000 = 6.8708673715E-01 -RE_001 = 7.6845394871E-01 - progress =-0.118423 -RE_002 = 3.9099408504E-01 + progress = 0.491194 -RE_003 = 3.0778913783E-01 + progress = 0.212804 -RE_004 = 2.8154730388E-01 + progress = 0.085259 -RE_005 = 1.5330052887E-01 + progress = 0.455507 -RE_006 = 9.7449085945E-02 + progress = 0.364326 -RE_007 = 7.7306782389E-02 + progress = 0.206696 -RE_008 = 6.3284666350E-02 + progress = 0.181383 -RE_009 = 3.0240373671E-02 + progress = 0.522153 -RE_010 = 2.3021887187E-02 + progress = 0.238704 -RE_011 = 1.9923129298E-02 + progress = 0.134601 -RE_012 = 1.4593671811E-02 + progress = 0.267501 -RE_013 = 6.5773699120E-03 + progress = 0.549300 -RE_014 = 3.5155503756E-03 + progress = 0.465508 -RE_015 = 2.3294078042E-03 + progress = 0.337399 -RE_016 = 1.5230450187E-03 + progress = 0.346166 -RE_017 = 8.9730694040E-04 + progress = 0.410847 -RE_018 = 6.1947611124E-04 + progress = 0.309627 -RE_019 = 2.7450587671E-04 + progress = 0.556874 -RE_020 = 2.0871882976E-04 + progress = 0.239656 -RE_021 = 1.5786289426E-04 + progress = 0.243658 -RE_022 = 7.4850178838E-05 + progress = 0.525853 -RE_023 = 4.9642948501E-05 + progress = 0.336769 -RE_024 = 2.6307412488E-05 + progress = 0.470067 -RE_025 = 1.9305794857E-05 + progress = 0.266146 -RE_026 = 1.5443147882E-05 + progress = 0.200077 -RE_027 = 7.9675000592E-06 + progress = 0.484075 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0805 ---Everything below is processor times-- -Total time: 0.0787 - Initialization time: 0.0310 - init interaction: 0.0000 - init Dmatrix: 0.0055 - FFT setup: 0.0248 - make particle: 0.0001 - Internal fields: 0.0469 - one solution: 0.0469 - matvec products: 0.0445 - incident beam: 0.0007 - init solver: 0.0017 - one iteration: 0.0016 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.0/CrossSec-Y deleted file mode 100644 index ea82468e..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.0/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 9.678644066e-25 -Qext = 5.357637625e-29 -Cabs = 6.673171952e-25 -Qabs = 3.693951021e-29 -Cenh = 9.6786440664E-25 -Crad = 3.0054721141E-25 - -EELS and Cathodoluminescence - -Peels = 2.3231543734E-03 -Pcl = 7.2140019181E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.0/log deleted file mode 100644 index 70584036..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.0/log +++ /dev/null @@ -1,965 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.0 -grid 13 -lambda 413.2806614120375 -m 0.05 2.28 ' -lambda: 413.2806614 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 0.05+2.28i -Dipoles/lambda: 35.8177 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.15287027 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:709.2513854+24.43543482i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 7.3945643044E-01 + progress = 0.260544 -RE_002 = 6.6950138095E-01 + progress = 0.094603 -RE_003 = 6.6588546420E-01 + progress = 0.005401 -RE_004 = 6.7923574440E-01 - progress =-0.020049 -RE_005 = 6.8105810450E-01 - progress =-0.002683 -RE_006 = 6.5467754249E-01 + progress = 0.038735 -RE_007 = 6.1972834038E-01 + progress = 0.053384 -RE_008 = 5.3240918082E-01 + progress = 0.140899 -RE_009 = 5.1750493982E-01 + progress = 0.027994 -RE_010 = 4.6962788509E-01 + progress = 0.092515 -RE_011 = 4.4676500536E-01 + progress = 0.048683 -RE_012 = 4.4427518372E-01 + progress = 0.005573 -RE_013 = 4.2958116287E-01 + progress = 0.033074 -RE_014 = 4.1836063577E-01 + progress = 0.026120 -RE_015 = 4.0964063811E-01 + progress = 0.020843 -RE_016 = 4.0422102184E-01 + progress = 0.013230 -RE_017 = 3.6724472822E-01 + progress = 0.091475 -RE_018 = 3.6374397865E-01 + progress = 0.009532 -RE_019 = 3.6108162825E-01 + progress = 0.007319 -RE_020 = 3.5657805030E-01 + progress = 0.012472 -RE_021 = 3.5698751828E-01 - progress =-0.001148 -RE_022 = 3.5786218676E-01 - progress =-0.002450 -RE_023 = 3.3973554462E-01 + progress = 0.050653 -RE_024 = 3.2639627293E-01 + progress = 0.039264 -RE_025 = 3.2290569553E-01 + progress = 0.010694 -RE_026 = 3.1710805044E-01 + progress = 0.017955 -RE_027 = 3.1608800234E-01 + progress = 0.003217 -RE_028 = 3.1668469511E-01 - progress =-0.001888 -RE_029 = 3.1757539746E-01 - progress =-0.002813 -RE_030 = 3.1550611433E-01 + progress = 0.006516 -RE_031 = 3.1285861503E-01 + progress = 0.008391 -RE_032 = 3.1117919240E-01 + progress = 0.005368 -RE_033 = 3.0218067422E-01 + progress = 0.028917 -RE_034 = 3.0152033352E-01 + progress = 0.002185 -RE_035 = 3.0299808753E-01 - progress =-0.004901 -RE_036 = 3.0193763465E-01 -+ progress = 0.003500 -RE_037 = 2.9930327345E-01 + progress = 0.008725 -RE_038 = 2.9807176206E-01 + progress = 0.004115 -RE_039 = 2.9476333019E-01 + progress = 0.011099 -RE_040 = 2.9311864800E-01 + progress = 0.005580 -RE_041 = 2.9308558893E-01 + progress = 0.000113 -RE_042 = 2.9377172735E-01 - progress =-0.002341 -RE_043 = 2.9404805131E-01 - progress =-0.000941 -RE_044 = 2.9351794573E-01 -+ progress = 0.001803 -RE_045 = 2.9274337078E-01 + progress = 0.002639 -RE_046 = 2.9023407712E-01 + progress = 0.008572 -RE_047 = 2.8834083805E-01 + progress = 0.006523 -RE_048 = 2.8560169933E-01 + progress = 0.009500 -RE_049 = 2.8530159619E-01 + progress = 0.001051 -RE_050 = 2.8632208621E-01 - progress =-0.003577 -RE_051 = 2.8772166807E-01 - progress =-0.004888 -RE_052 = 2.8882721928E-01 - progress =-0.003842 -RE_053 = 2.8854072499E-01 -+ progress = 0.000992 -RE_054 = 2.8944373874E-01 - progress =-0.003130 -RE_055 = 2.8827133433E-01 -+ progress = 0.004051 -RE_056 = 2.8680236848E-01 -+ progress = 0.005096 -RE_057 = 2.8786916638E-01 - progress =-0.003720 -RE_058 = 2.8758740416E-01 -+ progress = 0.000979 -RE_059 = 2.8799099998E-01 - progress =-0.001403 -RE_060 = 2.8897528424E-01 - progress =-0.003418 -RE_061 = 2.9084252822E-01 - progress =-0.006462 -RE_062 = 2.8831434412E-01 -+ progress = 0.008693 -RE_063 = 2.8466849807E-01 + progress = 0.012645 -RE_064 = 2.8319354546E-01 + progress = 0.005181 -RE_065 = 2.8199901426E-01 + progress = 0.004218 -RE_066 = 2.8299172086E-01 - progress =-0.003520 -RE_067 = 2.8207278293E-01 -+ progress = 0.003247 -RE_068 = 2.7936188879E-01 + progress = 0.009611 -RE_069 = 2.7748279759E-01 + progress = 0.006726 -RE_070 = 2.7617393511E-01 + progress = 0.004717 -RE_071 = 2.7369659192E-01 + progress = 0.008970 -RE_072 = 2.7379381731E-01 - progress =-0.000355 -RE_073 = 2.7444742396E-01 - progress =-0.002387 -RE_074 = 2.7343331343E-01 + progress = 0.003695 -RE_075 = 2.7347162665E-01 - progress =-0.000140 -RE_076 = 2.7534720934E-01 - progress =-0.006858 -RE_077 = 2.7735953751E-01 - progress =-0.007308 -RE_078 = 2.7753502276E-01 - progress =-0.000633 -RE_079 = 2.7979869114E-01 - progress =-0.008156 -RE_080 = 2.7986990616E-01 - progress =-0.000255 -RE_081 = 2.8092450671E-01 - progress =-0.003768 -RE_082 = 2.8202074854E-01 - progress =-0.003902 -RE_083 = 2.8179284412E-01 -+ progress = 0.000808 -RE_084 = 2.8106267445E-01 -+ progress = 0.002591 -RE_085 = 2.7955150893E-01 -+ progress = 0.005377 -RE_086 = 2.7843980600E-01 -+ progress = 0.003977 -RE_087 = 2.7629942029E-01 -+ progress = 0.007687 -RE_088 = 2.7524574457E-01 -+ progress = 0.003814 -RE_089 = 2.7576986399E-01 - progress =-0.001904 -RE_090 = 2.7660818433E-01 - progress =-0.003040 -RE_091 = 2.7696645144E-01 - progress =-0.001295 -RE_092 = 2.7696236860E-01 -+ progress = 0.000015 -RE_093 = 2.7708723058E-01 - progress =-0.000451 -RE_094 = 2.7733673044E-01 - progress =-0.000900 -RE_095 = 2.7708608471E-01 -+ progress = 0.000904 -RE_096 = 2.7637728851E-01 -+ progress = 0.002558 -RE_097 = 2.7528059341E-01 -+ progress = 0.003968 -RE_098 = 2.7515070127E-01 -+ progress = 0.000472 -RE_099 = 2.7359053503E-01 -+ progress = 0.005670 -RE_100 = 2.7152599917E-01 + progress = 0.007546 -RE_101 = 2.6795203848E-01 + progress = 0.013162 -RE_102 = 2.6724764187E-01 + progress = 0.002629 -RE_103 = 2.6002950276E-01 + progress = 0.027009 -RE_104 = 2.5687578911E-01 + progress = 0.012128 -RE_105 = 2.5091028689E-01 + progress = 0.023223 -RE_106 = 2.4392019049E-01 + progress = 0.027859 -RE_107 = 2.4178758616E-01 + progress = 0.008743 -RE_108 = 2.3955581817E-01 + progress = 0.009230 -RE_109 = 2.3641230028E-01 + progress = 0.013122 -RE_110 = 2.3550525962E-01 + progress = 0.003837 -RE_111 = 2.3505572331E-01 + progress = 0.001909 -RE_112 = 2.3337647328E-01 + progress = 0.007144 -RE_113 = 2.3311725013E-01 + progress = 0.001111 -RE_114 = 2.3245917947E-01 + progress = 0.002823 -RE_115 = 2.3210749478E-01 + progress = 0.001513 -RE_116 = 2.3065930352E-01 + progress = 0.006239 -RE_117 = 2.2605330410E-01 + progress = 0.019969 -RE_118 = 2.2535893309E-01 + progress = 0.003072 -RE_119 = 2.2255193401E-01 + progress = 0.012456 -RE_120 = 2.2008397580E-01 + progress = 0.011089 -RE_121 = 2.1866774659E-01 + progress = 0.006435 -RE_122 = 2.1766161615E-01 + progress = 0.004601 -RE_123 = 2.1722559839E-01 + progress = 0.002003 -RE_124 = 2.1660836046E-01 + progress = 0.002841 -RE_125 = 2.1609969565E-01 + progress = 0.002348 -RE_126 = 2.1428959883E-01 + progress = 0.008376 -RE_127 = 2.1350769943E-01 + progress = 0.003649 -RE_128 = 2.1124451044E-01 + progress = 0.010600 -RE_129 = 1.9631085722E-01 + progress = 0.070694 -RE_130 = 1.9390242952E-01 + progress = 0.012268 -RE_131 = 1.8758143511E-01 + progress = 0.032599 -RE_132 = 1.8742950649E-01 + progress = 0.000810 -RE_133 = 1.8656816786E-01 + progress = 0.004596 -RE_134 = 1.8527389470E-01 + progress = 0.006937 -RE_135 = 1.8430385064E-01 + progress = 0.005236 -RE_136 = 1.8328791776E-01 + progress = 0.005512 -RE_137 = 1.8263233268E-01 + progress = 0.003577 -RE_138 = 1.8024860444E-01 + progress = 0.013052 -RE_139 = 1.7877760104E-01 + progress = 0.008161 -RE_140 = 1.7718506696E-01 + progress = 0.008908 -RE_141 = 1.6946079326E-01 + progress = 0.043594 -RE_142 = 1.6765173866E-01 + progress = 0.010675 -RE_143 = 1.6702259258E-01 + progress = 0.003753 -RE_144 = 1.6543512314E-01 + progress = 0.009505 -RE_145 = 1.5905057004E-01 + progress = 0.038592 -RE_146 = 1.5212014428E-01 + progress = 0.043574 -RE_147 = 1.4299987219E-01 + progress = 0.059954 -RE_148 = 1.3790865994E-01 + progress = 0.035603 -RE_149 = 1.3217667052E-01 + progress = 0.041564 -RE_150 = 1.2772745470E-01 + progress = 0.033661 -RE_151 = 1.2482128619E-01 + progress = 0.022753 -RE_152 = 1.2215886120E-01 + progress = 0.021330 -RE_153 = 1.2028885689E-01 + progress = 0.015308 -RE_154 = 1.1980621389E-01 + progress = 0.004012 -RE_155 = 1.1953935161E-01 + progress = 0.002227 -RE_156 = 1.1978486947E-01 - progress =-0.002054 -RE_157 = 1.1976016733E-01 -+ progress = 0.000206 -RE_158 = 1.1959462804E-01 -+ progress = 0.001382 -RE_159 = 1.1969214975E-01 - progress =-0.000815 -RE_160 = 1.1979656141E-01 - progress =-0.000872 -RE_161 = 1.1904192414E-01 + progress = 0.006299 -RE_162 = 1.1600750133E-01 + progress = 0.025490 -RE_163 = 1.1545603053E-01 + progress = 0.004754 -RE_164 = 1.1250669458E-01 + progress = 0.025545 -RE_165 = 1.0811565232E-01 + progress = 0.039029 -RE_166 = 1.0482081432E-01 + progress = 0.030475 -RE_167 = 1.0408761508E-01 + progress = 0.006995 -RE_168 = 1.0251337549E-01 + progress = 0.015124 -RE_169 = 1.0145464979E-01 + progress = 0.010328 -RE_170 = 9.9923225429E-02 + progress = 0.015095 -RE_171 = 9.7578882360E-02 + progress = 0.023461 -RE_172 = 9.4939606879E-02 + progress = 0.027048 -RE_173 = 9.4411339569E-02 + progress = 0.005564 -RE_174 = 9.3876641449E-02 + progress = 0.005663 -RE_175 = 9.2668718840E-02 + progress = 0.012867 -RE_176 = 9.1512537845E-02 + progress = 0.012476 -RE_177 = 9.0212558723E-02 + progress = 0.014205 -RE_178 = 9.0023223092E-02 + progress = 0.002099 -RE_179 = 8.9989949517E-02 + progress = 0.000370 -RE_180 = 8.9867214366E-02 + progress = 0.001364 -RE_181 = 8.9845217125E-02 + progress = 0.000245 -RE_182 = 8.9850405424E-02 - progress =-0.000058 -RE_183 = 8.9666718434E-02 + progress = 0.002044 -RE_184 = 8.9573948786E-02 + progress = 0.001035 -RE_185 = 8.9534646585E-02 + progress = 0.000439 -RE_186 = 8.9477779777E-02 + progress = 0.000635 -RE_187 = 8.7624273403E-02 + progress = 0.020715 -RE_188 = 8.7249941893E-02 + progress = 0.004272 -RE_189 = 8.3623689767E-02 + progress = 0.041562 -RE_190 = 8.3289605644E-02 + progress = 0.003995 -RE_191 = 8.1166396610E-02 + progress = 0.025492 -RE_192 = 7.9223612590E-02 + progress = 0.023936 -RE_193 = 7.2790944457E-02 + progress = 0.081196 -RE_194 = 6.7568939678E-02 + progress = 0.071740 -RE_195 = 6.2899371990E-02 + progress = 0.069108 -RE_196 = 6.2270586337E-02 + progress = 0.009997 -RE_197 = 6.2116352685E-02 + progress = 0.002477 -RE_198 = 6.0474882274E-02 + progress = 0.026426 -RE_199 = 5.9716729575E-02 + progress = 0.012537 -RE_200 = 5.8403713882E-02 + progress = 0.021987 -RE_201 = 5.7583889297E-02 + progress = 0.014037 -RE_202 = 5.5287472980E-02 + progress = 0.039879 -RE_203 = 5.3652462106E-02 + progress = 0.029573 -RE_204 = 5.2263790773E-02 + progress = 0.025883 -RE_205 = 5.1669130110E-02 + progress = 0.011378 -RE_206 = 5.1331625089E-02 + progress = 0.006532 -RE_207 = 5.0667630913E-02 + progress = 0.012935 -RE_208 = 4.9538837540E-02 + progress = 0.022278 -RE_209 = 4.7372233272E-02 + progress = 0.043735 -RE_210 = 4.6929938015E-02 + progress = 0.009337 -RE_211 = 4.3751019508E-02 + progress = 0.067738 -RE_212 = 4.1436166884E-02 + progress = 0.052910 -RE_213 = 4.0470363746E-02 + progress = 0.023308 -RE_214 = 3.8421686809E-02 + progress = 0.050622 -RE_215 = 3.5270663463E-02 + progress = 0.082012 -RE_216 = 3.3399455079E-02 + progress = 0.053053 -RE_217 = 3.2785687668E-02 + progress = 0.018377 -RE_218 = 3.2462484246E-02 + progress = 0.009858 -RE_219 = 3.2063774904E-02 + progress = 0.012282 -RE_220 = 3.0972760464E-02 + progress = 0.034026 -RE_221 = 3.0726781558E-02 + progress = 0.007942 -RE_222 = 3.0475802001E-02 + progress = 0.008168 -RE_223 = 2.9297029144E-02 + progress = 0.038679 -RE_224 = 2.9114910395E-02 + progress = 0.006216 -RE_225 = 2.9056823236E-02 + progress = 0.001995 -RE_226 = 2.9046065207E-02 + progress = 0.000370 -RE_227 = 2.9155882491E-02 - progress =-0.003781 -RE_228 = 2.9083282445E-02 -+ progress = 0.002490 -RE_229 = 2.8421276672E-02 + progress = 0.022762 -RE_230 = 2.8343231569E-02 + progress = 0.002746 -RE_231 = 2.8332494035E-02 + progress = 0.000379 -RE_232 = 2.8316002112E-02 + progress = 0.000582 -RE_233 = 2.8374558354E-02 - progress =-0.002068 -RE_234 = 2.8488297773E-02 - progress =-0.004009 -RE_235 = 2.8548814203E-02 - progress =-0.002124 -RE_236 = 2.8330183733E-02 -+ progress = 0.007658 -RE_237 = 2.7986673545E-02 + progress = 0.012125 -RE_238 = 2.7466732969E-02 + progress = 0.018578 -RE_239 = 2.5605114324E-02 + progress = 0.067777 -RE_240 = 2.2431971785E-02 + progress = 0.123926 -RE_241 = 2.2085241415E-02 + progress = 0.015457 -RE_242 = 1.9738701854E-02 + progress = 0.106249 -RE_243 = 1.9185492622E-02 + progress = 0.028027 -RE_244 = 1.8506097118E-02 + progress = 0.035412 -RE_245 = 1.8355578945E-02 + progress = 0.008133 -RE_246 = 1.5709237103E-02 + progress = 0.144171 -RE_247 = 1.5439028713E-02 + progress = 0.017201 -RE_248 = 1.4788001040E-02 + progress = 0.042168 -RE_249 = 1.4664514099E-02 + progress = 0.008350 -RE_250 = 1.4616625516E-02 + progress = 0.003266 -RE_251 = 1.4660532911E-02 - progress =-0.003004 -RE_252 = 1.4583549166E-02 + progress = 0.005251 -RE_253 = 1.4608096046E-02 - progress =-0.001683 -RE_254 = 1.4388669748E-02 + progress = 0.015021 -RE_255 = 1.4272931442E-02 + progress = 0.008044 -RE_256 = 1.4342825084E-02 - progress =-0.004897 -RE_257 = 1.4249997880E-02 + progress = 0.006472 -RE_258 = 1.4273472384E-02 - progress =-0.001647 -RE_259 = 1.4258386943E-02 -+ progress = 0.001057 -RE_260 = 1.4303778934E-02 - progress =-0.003184 -RE_261 = 1.4324525073E-02 - progress =-0.001450 -RE_262 = 1.4324478210E-02 -+ progress = 0.000003 -RE_263 = 1.4330633603E-02 - progress =-0.000430 -RE_264 = 1.4351667141E-02 - progress =-0.001468 -RE_265 = 1.4344021021E-02 -+ progress = 0.000533 -RE_266 = 1.4277951367E-02 -+ progress = 0.004606 -RE_267 = 1.4277987428E-02 - progress =-0.000003 -RE_268 = 1.4275386449E-02 -+ progress = 0.000182 -RE_269 = 1.4202790510E-02 + progress = 0.005085 -RE_270 = 1.4184936911E-02 + progress = 0.001257 -RE_271 = 1.4230901318E-02 - progress =-0.003240 -RE_272 = 1.4122983096E-02 + progress = 0.007583 -RE_273 = 1.3993151011E-02 + progress = 0.009193 -RE_274 = 1.3942989563E-02 + progress = 0.003585 -RE_275 = 1.3989165391E-02 - progress =-0.003312 -RE_276 = 1.3733238646E-02 + progress = 0.018295 -RE_277 = 1.3596693867E-02 + progress = 0.009943 -RE_278 = 1.3593503067E-02 + progress = 0.000235 -RE_279 = 1.3585929774E-02 + progress = 0.000557 -RE_280 = 1.3591321020E-02 - progress =-0.000397 -RE_281 = 1.3604427969E-02 - progress =-0.000964 -RE_282 = 1.3534637782E-02 + progress = 0.005130 -RE_283 = 1.3488943086E-02 + progress = 0.003376 -RE_284 = 1.3460390471E-02 + progress = 0.002117 -RE_285 = 1.3431888367E-02 + progress = 0.002117 -RE_286 = 1.3432026891E-02 - progress =-0.000010 -RE_287 = 1.3385996259E-02 + progress = 0.003427 -RE_288 = 1.3348342370E-02 + progress = 0.002813 -RE_289 = 1.3387338805E-02 - progress =-0.002921 -RE_290 = 1.3419979129E-02 - progress =-0.002438 -RE_291 = 1.3399120761E-02 -+ progress = 0.001554 -RE_292 = 1.3234376896E-02 + progress = 0.012295 -RE_293 = 1.3088748387E-02 + progress = 0.011004 -RE_294 = 1.3017215165E-02 + progress = 0.005465 -RE_295 = 1.2965580418E-02 + progress = 0.003967 -RE_296 = 1.2895912771E-02 + progress = 0.005373 -RE_297 = 1.2896901135E-02 - progress =-0.000077 -RE_298 = 1.2888797087E-02 + progress = 0.000628 -RE_299 = 1.2662147894E-02 + progress = 0.017585 -RE_300 = 1.2308555888E-02 + progress = 0.027925 -RE_301 = 1.1472563958E-02 + progress = 0.067920 -RE_302 = 1.0177165062E-02 + progress = 0.112913 -RE_303 = 9.9348778966E-03 + progress = 0.023807 -RE_304 = 9.9066372945E-03 + progress = 0.002843 -RE_305 = 9.8155540736E-03 + progress = 0.009194 -RE_306 = 9.8144316892E-03 + progress = 0.000114 -RE_307 = 9.7711083786E-03 + progress = 0.004414 -RE_308 = 9.7197308493E-03 + progress = 0.005258 -RE_309 = 9.6331735078E-03 + progress = 0.008905 -RE_310 = 9.6271405292E-03 + progress = 0.000626 -RE_311 = 9.5687791197E-03 + progress = 0.006062 -RE_312 = 9.5376068184E-03 + progress = 0.003258 -RE_313 = 9.5486088275E-03 - progress =-0.001154 -RE_314 = 9.5562902470E-03 - progress =-0.000804 -RE_315 = 9.5486956326E-03 -+ progress = 0.000795 -RE_316 = 9.5441429901E-03 -+ progress = 0.000477 -RE_317 = 9.5500326916E-03 - progress =-0.000617 -RE_318 = 9.5259606839E-03 + progress = 0.002521 -RE_319 = 9.4806254470E-03 + progress = 0.004759 -RE_320 = 9.4747216219E-03 + progress = 0.000623 -RE_321 = 9.4810307539E-03 - progress =-0.000666 -RE_322 = 9.4638353981E-03 + progress = 0.001814 -RE_323 = 9.4407000263E-03 + progress = 0.002445 -RE_324 = 9.4232102508E-03 + progress = 0.001853 -RE_325 = 9.4188049153E-03 + progress = 0.000467 -RE_326 = 9.3697274643E-03 + progress = 0.005211 -RE_327 = 9.3703436877E-03 - progress =-0.000066 -RE_328 = 9.3734286851E-03 - progress =-0.000329 -RE_329 = 9.3781584722E-03 - progress =-0.000505 -RE_330 = 9.3843167462E-03 - progress =-0.000657 -RE_331 = 9.3964571326E-03 - progress =-0.001294 -RE_332 = 9.4040788125E-03 - progress =-0.000811 -RE_333 = 9.3512044256E-03 + progress = 0.005622 -RE_334 = 9.3508370871E-03 + progress = 0.000039 -RE_335 = 9.3753055449E-03 - progress =-0.002617 -RE_336 = 9.3866149493E-03 - progress =-0.001206 -RE_337 = 9.3692945761E-03 -+ progress = 0.001845 -RE_338 = 9.3607000062E-03 -+ progress = 0.000917 -RE_339 = 9.3492953941E-03 + progress = 0.001218 -RE_340 = 9.3365869652E-03 + progress = 0.001359 -RE_341 = 9.2989851586E-03 + progress = 0.004027 -RE_342 = 9.2792503684E-03 + progress = 0.002122 -RE_343 = 9.2889231622E-03 - progress =-0.001042 -RE_344 = 9.1074608953E-03 + progress = 0.019535 -RE_345 = 9.0415183671E-03 + progress = 0.007240 -RE_346 = 9.0229805947E-03 + progress = 0.002050 -RE_347 = 8.8067267014E-03 + progress = 0.023967 -RE_348 = 8.7907552462E-03 + progress = 0.001814 -RE_349 = 8.7390736233E-03 + progress = 0.005879 -RE_350 = 8.6844258927E-03 + progress = 0.006253 -RE_351 = 8.6407357280E-03 + progress = 0.005031 -RE_352 = 8.6188516490E-03 + progress = 0.002533 -RE_353 = 8.3624429688E-03 + progress = 0.029750 -RE_354 = 8.3039557167E-03 + progress = 0.006994 -RE_355 = 8.2582238515E-03 + progress = 0.005507 -RE_356 = 8.1101566299E-03 + progress = 0.017930 -RE_357 = 8.0988238310E-03 + progress = 0.001397 -RE_358 = 7.9008683614E-03 + progress = 0.024442 -RE_359 = 7.8995610711E-03 + progress = 0.000165 -RE_360 = 7.6551900842E-03 + progress = 0.030935 -RE_361 = 7.4023558820E-03 + progress = 0.033028 -RE_362 = 7.2273177252E-03 + progress = 0.023646 -RE_363 = 7.0166928013E-03 + progress = 0.029143 -RE_364 = 7.0114176035E-03 + progress = 0.000752 -RE_365 = 6.7999192130E-03 + progress = 0.030165 -RE_366 = 6.7463313961E-03 + progress = 0.007881 -RE_367 = 6.6188807430E-03 + progress = 0.018892 -RE_368 = 6.5753695013E-03 + progress = 0.006574 -RE_369 = 6.5708314106E-03 + progress = 0.000690 -RE_370 = 6.4397297729E-03 + progress = 0.019952 -RE_371 = 6.3915780210E-03 + progress = 0.007477 -RE_372 = 6.1775349012E-03 + progress = 0.033488 -RE_373 = 6.1239035058E-03 + progress = 0.008682 -RE_374 = 6.1175775466E-03 + progress = 0.001033 -RE_375 = 6.1231717102E-03 - progress =-0.000914 -RE_376 = 6.0369982698E-03 + progress = 0.014073 -RE_377 = 5.6339821435E-03 + progress = 0.066758 -RE_378 = 5.4219824602E-03 + progress = 0.037629 -RE_379 = 5.2896054756E-03 + progress = 0.024415 -RE_380 = 5.0911786531E-03 + progress = 0.037513 -RE_381 = 4.9316585610E-03 + progress = 0.031333 -RE_382 = 4.9316975134E-03 - progress =-0.000008 -RE_383 = 4.9289792436E-03 + progress = 0.000551 -RE_384 = 4.7970980733E-03 + progress = 0.026756 -RE_385 = 4.4666162186E-03 + progress = 0.068892 -RE_386 = 4.4490070088E-03 + progress = 0.003942 -RE_387 = 4.4330932067E-03 + progress = 0.003577 -RE_388 = 4.1711967592E-03 + progress = 0.059078 -RE_389 = 4.0811860508E-03 + progress = 0.021579 -RE_390 = 4.0416291707E-03 + progress = 0.009692 -RE_391 = 3.9066662274E-03 + progress = 0.033393 -RE_392 = 3.7749061367E-03 + progress = 0.033727 -RE_393 = 3.7676019425E-03 + progress = 0.001935 -RE_394 = 3.7399888466E-03 + progress = 0.007329 -RE_395 = 3.7084345549E-03 + progress = 0.008437 -RE_396 = 3.7367026278E-03 - progress =-0.007623 -RE_397 = 3.7565248296E-03 - progress =-0.005305 -RE_398 = 3.7799196546E-03 - progress =-0.006228 -RE_399 = 3.7821601230E-03 - progress =-0.000593 -RE_400 = 3.7922852299E-03 - progress =-0.002677 -RE_401 = 3.8166395330E-03 - progress =-0.006422 -RE_402 = 3.8388570098E-03 - progress =-0.005821 -RE_403 = 3.8332341563E-03 -+ progress = 0.001465 -RE_404 = 3.8168370917E-03 -+ progress = 0.004278 -RE_405 = 3.8044197025E-03 -+ progress = 0.003253 -RE_406 = 3.7662662370E-03 -+ progress = 0.010029 -RE_407 = 3.8029235686E-03 - progress =-0.009733 -RE_408 = 3.8464400484E-03 - progress =-0.011443 -RE_409 = 3.8838215201E-03 - progress =-0.009718 -RE_410 = 3.8687851338E-03 -+ progress = 0.003872 -RE_411 = 3.8858198764E-03 - progress =-0.004403 -RE_412 = 3.9245522194E-03 - progress =-0.009968 -RE_413 = 3.9953016170E-03 - progress =-0.018027 -RE_414 = 3.9302486385E-03 -+ progress = 0.016282 -RE_415 = 3.9495423687E-03 - progress =-0.004909 -RE_416 = 3.9847254124E-03 - progress =-0.008908 -RE_417 = 4.0458158280E-03 - progress =-0.015331 -RE_418 = 4.0879827699E-03 - progress =-0.010422 -RE_419 = 3.9902576799E-03 -+ progress = 0.023905 -RE_420 = 3.9537556039E-03 -+ progress = 0.009148 -RE_421 = 3.9054077550E-03 -+ progress = 0.012228 -RE_422 = 3.8257476192E-03 -+ progress = 0.020397 -RE_423 = 3.8100949053E-03 -+ progress = 0.004091 -RE_424 = 3.7789256697E-03 -+ progress = 0.008181 -RE_425 = 3.8100487194E-03 - progress =-0.008236 -RE_426 = 3.7530114961E-03 -+ progress = 0.014970 -RE_427 = 3.7418588518E-03 -+ progress = 0.002972 -RE_428 = 3.6971450058E-03 + progress = 0.011950 -RE_429 = 3.5708171043E-03 + progress = 0.034169 -RE_430 = 3.5424318308E-03 + progress = 0.007949 -RE_431 = 3.4787783313E-03 + progress = 0.017969 -RE_432 = 3.4021993057E-03 + progress = 0.022013 -RE_433 = 3.3114290626E-03 + progress = 0.026680 -RE_434 = 3.0472394953E-03 + progress = 0.079781 -RE_435 = 3.0121598898E-03 + progress = 0.011512 -RE_436 = 2.9185233977E-03 + progress = 0.031086 -RE_437 = 2.8850521347E-03 + progress = 0.011469 -RE_438 = 2.8165709506E-03 + progress = 0.023737 -RE_439 = 2.8207583263E-03 - progress =-0.001487 -RE_440 = 2.1619075575E-03 + progress = 0.233572 -RE_441 = 1.8259693352E-03 + progress = 0.155390 -RE_442 = 1.7517847875E-03 + progress = 0.040627 -RE_443 = 1.6894416742E-03 + progress = 0.035588 -RE_444 = 1.6762517472E-03 + progress = 0.007807 -RE_445 = 1.6716069645E-03 + progress = 0.002771 -RE_446 = 1.6728242661E-03 - progress =-0.000728 -RE_447 = 1.6707382871E-03 + progress = 0.001247 -RE_448 = 1.6692221669E-03 + progress = 0.000907 -RE_449 = 1.6670558611E-03 + progress = 0.001298 -RE_450 = 1.6673777167E-03 - progress =-0.000193 -RE_451 = 1.6691742729E-03 - progress =-0.001077 -RE_452 = 1.6590908381E-03 + progress = 0.006041 -RE_453 = 1.6566210855E-03 + progress = 0.001489 -RE_454 = 1.6477832352E-03 + progress = 0.005335 -RE_455 = 1.6465499414E-03 + progress = 0.000748 -RE_456 = 1.6419118376E-03 + progress = 0.002817 -RE_457 = 1.6379880394E-03 + progress = 0.002390 -RE_458 = 1.6361135667E-03 + progress = 0.001144 -RE_459 = 1.6294840242E-03 + progress = 0.004052 -RE_460 = 1.6258131098E-03 + progress = 0.002253 -RE_461 = 1.6236941378E-03 + progress = 0.001303 -RE_462 = 1.6149722723E-03 + progress = 0.005372 -RE_463 = 1.6139231618E-03 + progress = 0.000650 -RE_464 = 1.5959231549E-03 + progress = 0.011153 -RE_465 = 1.5576923812E-03 + progress = 0.023955 -RE_466 = 1.5496289444E-03 + progress = 0.005177 -RE_467 = 1.5212404396E-03 + progress = 0.018320 -RE_468 = 1.5061578172E-03 + progress = 0.009915 -RE_469 = 1.4903309811E-03 + progress = 0.010508 -RE_470 = 1.4635298522E-03 + progress = 0.017983 -RE_471 = 1.4526979625E-03 + progress = 0.007401 -RE_472 = 1.4409671433E-03 + progress = 0.008075 -RE_473 = 1.4324434705E-03 + progress = 0.005915 -RE_474 = 1.4322198570E-03 + progress = 0.000156 -RE_475 = 1.4220306602E-03 + progress = 0.007114 -RE_476 = 1.4113426168E-03 + progress = 0.007516 -RE_477 = 1.4076352365E-03 + progress = 0.002627 -RE_478 = 1.4062837977E-03 + progress = 0.000960 -RE_479 = 1.4055386839E-03 + progress = 0.000530 -RE_480 = 1.4028475151E-03 + progress = 0.001915 -RE_481 = 1.3876700407E-03 + progress = 0.010819 -RE_482 = 1.3385730368E-03 + progress = 0.035381 -RE_483 = 1.3357318216E-03 + progress = 0.002123 -RE_484 = 1.3223377869E-03 + progress = 0.010027 -RE_485 = 1.3187249322E-03 + progress = 0.002732 -RE_486 = 1.3150222360E-03 + progress = 0.002808 -RE_487 = 1.3037179199E-03 + progress = 0.008596 -RE_488 = 1.3049084605E-03 - progress =-0.000913 -RE_489 = 1.2920701528E-03 + progress = 0.009838 -RE_490 = 1.2913565100E-03 + progress = 0.000552 -RE_491 = 1.2919529416E-03 - progress =-0.000462 -RE_492 = 1.2905653112E-03 + progress = 0.001074 -RE_493 = 1.2825531044E-03 + progress = 0.006208 -RE_494 = 1.2830764281E-03 - progress =-0.000408 -RE_495 = 1.2851171158E-03 - progress =-0.001590 -RE_496 = 1.2592822714E-03 + progress = 0.020103 -RE_497 = 1.2386448652E-03 + progress = 0.016388 -RE_498 = 1.2103316354E-03 + progress = 0.022858 -RE_499 = 1.1908454078E-03 + progress = 0.016100 -RE_500 = 1.1759733124E-03 + progress = 0.012489 -RE_501 = 1.1463208498E-03 + progress = 0.025215 -RE_502 = 1.1387197388E-03 + progress = 0.006631 -RE_503 = 1.1243996182E-03 + progress = 0.012576 -RE_504 = 1.1134741782E-03 + progress = 0.009717 -RE_505 = 1.1038922679E-03 + progress = 0.008605 -RE_506 = 1.0971962615E-03 + progress = 0.006066 -RE_507 = 1.0934085676E-03 + progress = 0.003452 -RE_508 = 1.0857962329E-03 + progress = 0.006962 -RE_509 = 1.0819527756E-03 + progress = 0.003540 -RE_510 = 1.0588538943E-03 + progress = 0.021349 -RE_511 = 1.0533037180E-03 + progress = 0.005242 -RE_512 = 1.0484171080E-03 + progress = 0.004639 -RE_513 = 1.0452820383E-03 + progress = 0.002990 -RE_514 = 1.0402842682E-03 + progress = 0.004781 -RE_515 = 1.0351742870E-03 + progress = 0.004912 -RE_516 = 1.0108441968E-03 + progress = 0.023503 -RE_517 = 9.7881406099E-04 + progress = 0.031687 -RE_518 = 9.7054371737E-04 + progress = 0.008449 -RE_519 = 9.5689859929E-04 + progress = 0.014059 -RE_520 = 9.1391200005E-04 + progress = 0.044923 -RE_521 = 8.9366806657E-04 + progress = 0.022151 -RE_522 = 8.7148823612E-04 + progress = 0.024819 -RE_523 = 8.6721744959E-04 + progress = 0.004901 -RE_524 = 8.5536154438E-04 + progress = 0.013671 -RE_525 = 8.3882355068E-04 + progress = 0.019335 -RE_526 = 8.1077918526E-04 + progress = 0.033433 -RE_527 = 8.1186234084E-04 - progress =-0.001336 -RE_528 = 8.1129022947E-04 -+ progress = 0.000705 -RE_529 = 8.1302318842E-04 - progress =-0.002136 -RE_530 = 8.0975825804E-04 + progress = 0.004016 -RE_531 = 8.0656821609E-04 + progress = 0.003939 -RE_532 = 8.0296006763E-04 + progress = 0.004473 -RE_533 = 8.0096135581E-04 + progress = 0.002489 -RE_534 = 8.0116838658E-04 - progress =-0.000258 -RE_535 = 8.0009947461E-04 + progress = 0.001334 -RE_536 = 7.5662129196E-04 + progress = 0.054341 -RE_537 = 7.5103699737E-04 + progress = 0.007381 -RE_538 = 6.6924244798E-04 + progress = 0.108909 -RE_539 = 6.5877967099E-04 + progress = 0.015634 -RE_540 = 6.5471271130E-04 + progress = 0.006173 -RE_541 = 5.4764555742E-04 + progress = 0.163533 -RE_542 = 5.1089845579E-04 + progress = 0.067100 -RE_543 = 4.7374231188E-04 + progress = 0.072727 -RE_544 = 4.6708077900E-04 + progress = 0.014062 -RE_545 = 4.4536870549E-04 + progress = 0.046485 -RE_546 = 4.4121309196E-04 + progress = 0.009331 -RE_547 = 4.3086035893E-04 + progress = 0.023464 -RE_548 = 4.1890512021E-04 + progress = 0.027747 -RE_549 = 4.2013070522E-04 - progress =-0.002926 -RE_550 = 4.0230978494E-04 + progress = 0.042418 -RE_551 = 3.8956833362E-04 + progress = 0.031671 -RE_552 = 3.8987798095E-04 - progress =-0.000795 -RE_553 = 3.9165972577E-04 - progress =-0.004570 -RE_554 = 3.9362411243E-04 - progress =-0.005016 -RE_555 = 3.9410977608E-04 - progress =-0.001234 -RE_556 = 3.9357219740E-04 -+ progress = 0.001364 -RE_557 = 3.9315914478E-04 -+ progress = 0.001049 -RE_558 = 3.9618263020E-04 - progress =-0.007690 -RE_559 = 3.8847847061E-04 + progress = 0.019446 -RE_560 = 3.6938723515E-04 + progress = 0.049144 -RE_561 = 3.6565799615E-04 + progress = 0.010096 -RE_562 = 3.6303956127E-04 + progress = 0.007161 -RE_563 = 3.6045565614E-04 + progress = 0.007117 -RE_564 = 3.5105744943E-04 + progress = 0.026073 -RE_565 = 3.2396626712E-04 + progress = 0.077170 -RE_566 = 3.2299765987E-04 + progress = 0.002990 -RE_567 = 3.1200492031E-04 + progress = 0.034033 -RE_568 = 3.1072204745E-04 + progress = 0.004112 -RE_569 = 3.0955520479E-04 + progress = 0.003755 -RE_570 = 3.0659420927E-04 + progress = 0.009565 -RE_571 = 3.0715284994E-04 - progress =-0.001822 -RE_572 = 3.1047862545E-04 - progress =-0.010828 -RE_573 = 3.1307776677E-04 - progress =-0.008371 -RE_574 = 3.1569033987E-04 - progress =-0.008345 -RE_575 = 3.1721499626E-04 - progress =-0.004830 -RE_576 = 3.1879712487E-04 - progress =-0.004988 -RE_577 = 3.1988549988E-04 - progress =-0.003414 -RE_578 = 3.2234758812E-04 - progress =-0.007697 -RE_579 = 3.2270201855E-04 - progress =-0.001100 -RE_580 = 3.2009448651E-04 -+ progress = 0.008080 -RE_581 = 3.2304334829E-04 - progress =-0.009212 -RE_582 = 3.2206446388E-04 -+ progress = 0.003030 -RE_583 = 3.1811027000E-04 -+ progress = 0.012278 -RE_584 = 3.1496842010E-04 -+ progress = 0.009877 -RE_585 = 3.0202440270E-04 + progress = 0.041096 -RE_586 = 2.9655400944E-04 + progress = 0.018112 -RE_587 = 2.9375754043E-04 + progress = 0.009430 -RE_588 = 2.8628006782E-04 + progress = 0.025455 -RE_589 = 2.7956701915E-04 + progress = 0.023449 -RE_590 = 2.7519629924E-04 + progress = 0.015634 -RE_591 = 2.7429567608E-04 + progress = 0.003273 -RE_592 = 2.7496811882E-04 - progress =-0.002452 -RE_593 = 2.7580154050E-04 - progress =-0.003031 -RE_594 = 2.7393796926E-04 + progress = 0.006757 -RE_595 = 2.7265133393E-04 + progress = 0.004697 -RE_596 = 2.6802863723E-04 + progress = 0.016955 -RE_597 = 2.6068134468E-04 + progress = 0.027412 -RE_598 = 2.6037202465E-04 + progress = 0.001187 -RE_599 = 2.5973086151E-04 + progress = 0.002462 -RE_600 = 2.5770362240E-04 + progress = 0.007805 -RE_601 = 2.5362325731E-04 + progress = 0.015834 -RE_602 = 2.5303794774E-04 + progress = 0.002308 -RE_603 = 2.5167154495E-04 + progress = 0.005400 -RE_604 = 2.4853170793E-04 + progress = 0.012476 -RE_605 = 2.4484136313E-04 + progress = 0.014849 -RE_606 = 2.4190852975E-04 + progress = 0.011979 -RE_607 = 2.4102300626E-04 + progress = 0.003661 -RE_608 = 2.4046519367E-04 + progress = 0.002314 -RE_609 = 2.4013635211E-04 + progress = 0.001368 -RE_610 = 2.3896058201E-04 + progress = 0.004896 -RE_611 = 2.3821141547E-04 + progress = 0.003135 -RE_612 = 2.3935473280E-04 - progress =-0.004800 -RE_613 = 2.3344444594E-04 + progress = 0.024693 -RE_614 = 2.2879060752E-04 + progress = 0.019936 -RE_615 = 2.2166029577E-04 + progress = 0.031165 -RE_616 = 2.1865654019E-04 + progress = 0.013551 -RE_617 = 2.1976142528E-04 - progress =-0.005053 -RE_618 = 2.2207540453E-04 - progress =-0.010530 -RE_619 = 2.2319077639E-04 - progress =-0.005022 -RE_620 = 2.2476853887E-04 - progress =-0.007069 -RE_621 = 2.2677179017E-04 - progress =-0.008913 -RE_622 = 2.3045620746E-04 - progress =-0.016247 -RE_623 = 2.2463899300E-04 -+ progress = 0.025242 -RE_624 = 2.0251006068E-04 + progress = 0.098509 -RE_625 = 1.8433237441E-04 + progress = 0.089762 -RE_626 = 1.7911938315E-04 + progress = 0.028280 -RE_627 = 1.6177205730E-04 + progress = 0.096848 -RE_628 = 1.5925482696E-04 + progress = 0.015560 -RE_629 = 1.5879923828E-04 + progress = 0.002861 -RE_630 = 1.5588314539E-04 + progress = 0.018363 -RE_631 = 1.5547201963E-04 + progress = 0.002637 -RE_632 = 1.5482116903E-04 + progress = 0.004186 -RE_633 = 1.4785301385E-04 + progress = 0.045008 -RE_634 = 1.4460295900E-04 + progress = 0.021982 -RE_635 = 1.3476235525E-04 + progress = 0.068053 -RE_636 = 1.3064064503E-04 + progress = 0.030585 -RE_637 = 1.3177833683E-04 - progress =-0.008709 -RE_638 = 1.3290479217E-04 - progress =-0.008548 -RE_639 = 1.3362188390E-04 - progress =-0.005396 -RE_640 = 1.3195637270E-04 -+ progress = 0.012464 -RE_641 = 1.3140986971E-04 -+ progress = 0.004142 -RE_642 = 1.3242865882E-04 - progress =-0.007753 -RE_643 = 1.3129895981E-04 -+ progress = 0.008531 -RE_644 = 1.2889562211E-04 + progress = 0.018304 -RE_645 = 1.2855241719E-04 + progress = 0.002663 -RE_646 = 1.2534197000E-04 + progress = 0.024974 -RE_647 = 1.2269051005E-04 + progress = 0.021154 -RE_648 = 1.1967817421E-04 + progress = 0.024552 -RE_649 = 1.1939746841E-04 + progress = 0.002346 -RE_650 = 1.1971455828E-04 - progress =-0.002656 -RE_651 = 1.1906741008E-04 + progress = 0.005406 -RE_652 = 1.1908733277E-04 - progress =-0.000167 -RE_653 = 1.1724738159E-04 + progress = 0.015450 -RE_654 = 1.1594338281E-04 + progress = 0.011122 -RE_655 = 1.1489011025E-04 + progress = 0.009084 -RE_656 = 1.1447146806E-04 + progress = 0.003644 -RE_657 = 1.1322980775E-04 + progress = 0.010847 -RE_658 = 1.1254515837E-04 + progress = 0.006047 -RE_659 = 1.0992836571E-04 + progress = 0.023251 -RE_660 = 1.0952103199E-04 + progress = 0.003705 -RE_661 = 1.0822788768E-04 + progress = 0.011807 -RE_662 = 1.0806070947E-04 + progress = 0.001545 -RE_663 = 1.0678879769E-04 + progress = 0.011770 -RE_664 = 1.0478178863E-04 + progress = 0.018794 -RE_665 = 1.0472387613E-04 + progress = 0.000553 -RE_666 = 1.0456527944E-04 + progress = 0.001514 -RE_667 = 1.0411035424E-04 + progress = 0.004351 -RE_668 = 1.0319047107E-04 + progress = 0.008836 -RE_669 = 1.0172829134E-04 + progress = 0.014170 -RE_670 = 1.0099446053E-04 + progress = 0.007214 -RE_671 = 1.0134664897E-04 - progress =-0.003487 -RE_672 = 1.0072420859E-04 + progress = 0.006142 -RE_673 = 9.8547677778E-05 + progress = 0.021609 -RE_674 = 9.7010194320E-05 + progress = 0.015601 -RE_675 = 9.3033312212E-05 + progress = 0.040994 -RE_676 = 9.2050765422E-05 + progress = 0.010561 -RE_677 = 9.2349134409E-05 - progress =-0.003241 -RE_678 = 9.2816714291E-05 - progress =-0.005063 -RE_679 = 9.2931337829E-05 - progress =-0.001235 -RE_680 = 9.1204904347E-05 + progress = 0.018578 -RE_681 = 8.9767960441E-05 + progress = 0.015755 -RE_682 = 9.0253404673E-05 - progress =-0.005408 -RE_683 = 8.9904858285E-05 -+ progress = 0.003862 -RE_684 = 9.0077429522E-05 - progress =-0.001919 -RE_685 = 8.9801183949E-05 -+ progress = 0.003067 -RE_686 = 8.9821017428E-05 - progress =-0.000221 -RE_687 = 8.9541929866E-05 + progress = 0.003107 -RE_688 = 8.7138780284E-05 + progress = 0.026838 -RE_689 = 8.5320552006E-05 + progress = 0.020866 -RE_690 = 8.3636406284E-05 + progress = 0.019739 -RE_691 = 8.2876658508E-05 + progress = 0.009084 -RE_692 = 8.1701069384E-05 + progress = 0.014185 -RE_693 = 8.0987118871E-05 + progress = 0.008739 -RE_694 = 8.0555679231E-05 + progress = 0.005327 -RE_695 = 8.0358746353E-05 + progress = 0.002445 -RE_696 = 8.0006021994E-05 + progress = 0.004389 -RE_697 = 7.9922058984E-05 + progress = 0.001049 -RE_698 = 7.8427465779E-05 + progress = 0.018701 -RE_699 = 7.7121930990E-05 + progress = 0.016646 -RE_700 = 7.7110551042E-05 + progress = 0.000148 -RE_701 = 7.6941006322E-05 + progress = 0.002199 -RE_702 = 7.5116509845E-05 + progress = 0.023713 -RE_703 = 7.1534930643E-05 + progress = 0.047680 -RE_704 = 6.8361595021E-05 + progress = 0.044361 -RE_705 = 6.8365379107E-05 - progress =-0.000055 -RE_706 = 6.7010296309E-05 + progress = 0.019821 -RE_707 = 6.6454147838E-05 + progress = 0.008299 -RE_708 = 6.5729904744E-05 + progress = 0.010898 -RE_709 = 6.5406969540E-05 + progress = 0.004913 -RE_710 = 6.5001760838E-05 + progress = 0.006195 -RE_711 = 6.4716719657E-05 + progress = 0.004385 -RE_712 = 6.4500124340E-05 + progress = 0.003347 -RE_713 = 6.4540650301E-05 - progress =-0.000628 -RE_714 = 6.4528730910E-05 -+ progress = 0.000185 -RE_715 = 6.3650585579E-05 + progress = 0.013609 -RE_716 = 6.3613708364E-05 + progress = 0.000579 -RE_717 = 6.2900065139E-05 + progress = 0.011218 -RE_718 = 6.2231107916E-05 + progress = 0.010635 -RE_719 = 6.1809310144E-05 + progress = 0.006778 -RE_720 = 6.0961639075E-05 + progress = 0.013714 -RE_721 = 6.0677613528E-05 + progress = 0.004659 -RE_722 = 5.9990447112E-05 + progress = 0.011325 -RE_723 = 5.9306365062E-05 + progress = 0.011403 -RE_724 = 5.9101865552E-05 + progress = 0.003448 -RE_725 = 5.9035651542E-05 + progress = 0.001120 -RE_726 = 5.8968721761E-05 + progress = 0.001134 -RE_727 = 5.8479296005E-05 + progress = 0.008300 -RE_728 = 5.8351499157E-05 + progress = 0.002185 -RE_729 = 5.7748328890E-05 + progress = 0.010337 -RE_730 = 5.7486195671E-05 + progress = 0.004539 -RE_731 = 5.7468434935E-05 + progress = 0.000309 -RE_732 = 5.7268924789E-05 + progress = 0.003472 -RE_733 = 5.7072583132E-05 + progress = 0.003428 -RE_734 = 5.6972726887E-05 + progress = 0.001750 -RE_735 = 5.6852093554E-05 + progress = 0.002117 -RE_736 = 5.6589858283E-05 + progress = 0.004613 -RE_737 = 5.5730235893E-05 + progress = 0.015190 -RE_738 = 5.4982472015E-05 + progress = 0.013418 -RE_739 = 5.4510983656E-05 + progress = 0.008575 -RE_740 = 5.3786308825E-05 + progress = 0.013294 -RE_741 = 5.0446242054E-05 + progress = 0.062099 -RE_742 = 4.8398599097E-05 + progress = 0.040591 -RE_743 = 4.8117950659E-05 + progress = 0.005799 -RE_744 = 4.7351662446E-05 + progress = 0.015925 -RE_745 = 4.7286128003E-05 + progress = 0.001384 -RE_746 = 4.7025098213E-05 + progress = 0.005520 -RE_747 = 4.6847598537E-05 + progress = 0.003775 -RE_748 = 4.6742311425E-05 + progress = 0.002247 -RE_749 = 4.6373412596E-05 + progress = 0.007892 -RE_750 = 4.6049868005E-05 + progress = 0.006977 -RE_751 = 4.6055338450E-05 - progress =-0.000119 -RE_752 = 4.6069427809E-05 - progress =-0.000306 -RE_753 = 4.4904097264E-05 + progress = 0.025295 -RE_754 = 4.4190226302E-05 + progress = 0.015898 -RE_755 = 4.3911574320E-05 + progress = 0.006306 -RE_756 = 4.4089600796E-05 - progress =-0.004054 -RE_757 = 4.3294795897E-05 + progress = 0.018027 -RE_758 = 4.2908193153E-05 + progress = 0.008930 -RE_759 = 4.2714150598E-05 + progress = 0.004522 -RE_760 = 4.2702001148E-05 + progress = 0.000284 -RE_761 = 4.2815677391E-05 - progress =-0.002662 -RE_762 = 4.2043302075E-05 + progress = 0.018040 -RE_763 = 4.1700497253E-05 + progress = 0.008154 -RE_764 = 4.1437395360E-05 + progress = 0.006309 -RE_765 = 4.1102571167E-05 + progress = 0.008080 -RE_766 = 4.0682935046E-05 + progress = 0.010209 -RE_767 = 4.0739799288E-05 - progress =-0.001398 -RE_768 = 3.9972189030E-05 + progress = 0.018842 -RE_769 = 3.8873216911E-05 + progress = 0.027493 -RE_770 = 3.8832649778E-05 + progress = 0.001044 -RE_771 = 3.8489439323E-05 + progress = 0.008838 -RE_772 = 3.7936424414E-05 + progress = 0.014368 -RE_773 = 3.8478748875E-05 - progress =-0.014296 -RE_774 = 3.7884047331E-05 + progress = 0.015455 -RE_775 = 3.6464164215E-05 + progress = 0.037480 -RE_776 = 3.6954045891E-05 - progress =-0.013435 -RE_777 = 3.6332464748E-05 + progress = 0.016820 -RE_778 = 3.6357620664E-05 - progress =-0.000692 -RE_779 = 3.5955264749E-05 + progress = 0.011067 -RE_780 = 3.6034533992E-05 - progress =-0.002205 -RE_781 = 3.5542943246E-05 + progress = 0.013642 -RE_782 = 3.5447382356E-05 + progress = 0.002689 -RE_783 = 3.4878929150E-05 + progress = 0.016037 -RE_784 = 3.4290113759E-05 + progress = 0.016882 -RE_785 = 3.4378186808E-05 - progress =-0.002568 -RE_786 = 3.4542562655E-05 - progress =-0.004781 -RE_787 = 3.4908716423E-05 - progress =-0.010600 -RE_788 = 3.4996001916E-05 - progress =-0.002500 -RE_789 = 3.5118646744E-05 - progress =-0.003505 -RE_790 = 3.5000938558E-05 -+ progress = 0.003352 -RE_791 = 3.4950637889E-05 -+ progress = 0.001437 -RE_792 = 3.4314671346E-05 -+ progress = 0.018196 -RE_793 = 3.3564473942E-05 + progress = 0.021862 -RE_794 = 3.2387164412E-05 + progress = 0.035076 -RE_795 = 3.0651804049E-05 + progress = 0.053582 -RE_796 = 2.9681678227E-05 + progress = 0.031650 -RE_797 = 2.9124564318E-05 + progress = 0.018770 -RE_798 = 2.6051490103E-05 + progress = 0.105515 -RE_799 = 2.5065132615E-05 + progress = 0.037862 -RE_800 = 2.4967449470E-05 + progress = 0.003897 -RE_801 = 2.3570679201E-05 + progress = 0.055944 -RE_802 = 2.2432973164E-05 + progress = 0.048268 -RE_803 = 2.1654180647E-05 + progress = 0.034716 -RE_804 = 2.1226953372E-05 + progress = 0.019730 -RE_805 = 2.0749146987E-05 + progress = 0.022509 -RE_806 = 2.0387836633E-05 + progress = 0.017413 -RE_807 = 2.0176034782E-05 + progress = 0.010389 -RE_808 = 2.0102162770E-05 + progress = 0.003661 -RE_809 = 2.0087167430E-05 + progress = 0.000746 -RE_810 = 2.0073945996E-05 + progress = 0.000658 -RE_811 = 2.0084521186E-05 - progress =-0.000527 -RE_812 = 2.0066299133E-05 + progress = 0.000907 -RE_813 = 2.0101960288E-05 - progress =-0.001777 -RE_814 = 2.0139418931E-05 - progress =-0.001863 -RE_815 = 2.0145634844E-05 - progress =-0.000309 -RE_816 = 2.0161702355E-05 - progress =-0.000798 -RE_817 = 2.0128013103E-05 -+ progress = 0.001671 -RE_818 = 2.0125455438E-05 -+ progress = 0.000127 -RE_819 = 2.0122859692E-05 -+ progress = 0.000129 -RE_820 = 2.0123010887E-05 - progress =-0.000008 -RE_821 = 1.9965565594E-05 + progress = 0.007824 -RE_822 = 1.9879543294E-05 + progress = 0.004309 -RE_823 = 1.9804202267E-05 + progress = 0.003790 -RE_824 = 1.9393320784E-05 + progress = 0.020747 -RE_825 = 1.9388861636E-05 + progress = 0.000230 -RE_826 = 1.9320388961E-05 + progress = 0.003532 -RE_827 = 1.9046603394E-05 + progress = 0.014171 -RE_828 = 1.8921231591E-05 + progress = 0.006582 -RE_829 = 1.8850532222E-05 + progress = 0.003737 -RE_830 = 1.8705571079E-05 + progress = 0.007690 -RE_831 = 1.8647180985E-05 + progress = 0.003122 -RE_832 = 1.8182306547E-05 + progress = 0.024930 -RE_833 = 1.7825722659E-05 + progress = 0.019612 -RE_834 = 1.7750896687E-05 + progress = 0.004198 -RE_835 = 1.7607248205E-05 + progress = 0.008092 -RE_836 = 1.7468315631E-05 + progress = 0.007891 -RE_837 = 1.7275032093E-05 + progress = 0.011065 -RE_838 = 1.7271790548E-05 + progress = 0.000188 -RE_839 = 1.6841578226E-05 + progress = 0.024908 -RE_840 = 1.6777531743E-05 + progress = 0.003803 -RE_841 = 1.6701352165E-05 + progress = 0.004541 -RE_842 = 1.6521254949E-05 + progress = 0.010783 -RE_843 = 1.6422207420E-05 + progress = 0.005995 -RE_844 = 1.6293811041E-05 + progress = 0.007818 -RE_845 = 1.6263790609E-05 + progress = 0.001842 -RE_846 = 1.6197222631E-05 + progress = 0.004093 -RE_847 = 1.6161026067E-05 + progress = 0.002235 -RE_848 = 1.6142943666E-05 + progress = 0.001119 -RE_849 = 1.6120841260E-05 + progress = 0.001369 -RE_850 = 1.6030368112E-05 + progress = 0.005612 -RE_851 = 1.5961967734E-05 + progress = 0.004267 -RE_852 = 1.5837280861E-05 + progress = 0.007811 -RE_853 = 1.5748952172E-05 + progress = 0.005577 -RE_854 = 1.5683587043E-05 + progress = 0.004150 -RE_855 = 1.5524831536E-05 + progress = 0.010122 -RE_856 = 1.5321283603E-05 + progress = 0.013111 -RE_857 = 1.5275466794E-05 + progress = 0.002990 -RE_858 = 1.5207099749E-05 + progress = 0.004476 -RE_859 = 1.5160999545E-05 + progress = 0.003031 -RE_860 = 1.5050737428E-05 + progress = 0.007273 -RE_861 = 1.4866523292E-05 + progress = 0.012240 -RE_862 = 1.4594243986E-05 + progress = 0.018315 -RE_863 = 1.4389408009E-05 + progress = 0.014035 -RE_864 = 1.4294530260E-05 + progress = 0.006594 -RE_865 = 1.4245861031E-05 + progress = 0.003405 -RE_866 = 1.4181346537E-05 + progress = 0.004529 -RE_867 = 1.4096640782E-05 + progress = 0.005973 -RE_868 = 1.3854145265E-05 + progress = 0.017202 -RE_869 = 1.3611676391E-05 + progress = 0.017502 -RE_870 = 1.3548320512E-05 + progress = 0.004655 -RE_871 = 1.3488159053E-05 + progress = 0.004441 -RE_872 = 1.3406234976E-05 + progress = 0.006074 -RE_873 = 1.3357253575E-05 + progress = 0.003654 -RE_874 = 1.3335847965E-05 + progress = 0.001603 -RE_875 = 1.3315052273E-05 + progress = 0.001559 -RE_876 = 1.3290785434E-05 + progress = 0.001823 -RE_877 = 1.3263792793E-05 + progress = 0.002031 -RE_878 = 1.3144111647E-05 + progress = 0.009023 -RE_879 = 1.3102187954E-05 + progress = 0.003190 -RE_880 = 1.3108080690E-05 - progress =-0.000450 -RE_881 = 1.2876412628E-05 + progress = 0.017674 -RE_882 = 1.2874173304E-05 + progress = 0.000174 -RE_883 = 1.2763400040E-05 + progress = 0.008604 -RE_884 = 1.2507821352E-05 + progress = 0.020024 -RE_885 = 1.2390602834E-05 + progress = 0.009372 -RE_886 = 1.2316792883E-05 + progress = 0.005957 -RE_887 = 1.2236287025E-05 + progress = 0.006536 -RE_888 = 1.2076595138E-05 + progress = 0.013051 -RE_889 = 1.1964236458E-05 + progress = 0.009304 -RE_890 = 1.1817727647E-05 + progress = 0.012246 -RE_891 = 1.1604333384E-05 + progress = 0.018057 -RE_892 = 1.1462762729E-05 + progress = 0.012200 -RE_893 = 1.1402078264E-05 + progress = 0.005294 -RE_894 = 1.1098275018E-05 + progress = 0.026645 -RE_895 = 1.0842223125E-05 + progress = 0.023071 -RE_896 = 1.0441750417E-05 + progress = 0.036936 -RE_897 = 1.0166581763E-05 + progress = 0.026353 -RE_898 = 1.0129733553E-05 + progress = 0.003624 -RE_899 = 1.0140933177E-05 - progress =-0.001106 -RE_900 = 1.0168812491E-05 - progress =-0.002749 -RE_901 = 1.0128223907E-05 + progress = 0.003991 -RE_902 = 9.6964820469E-06 + progress = 0.042628 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 902 -Total number of matrix-vector products: 902 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 2.2665 ---Everything below is processor times-- -Total time: 2.2477 - Initialization time: 0.0368 - init interaction: 0.0000 - init Dmatrix: 0.0072 - FFT setup: 0.0288 - make particle: 0.0002 - Internal fields: 2.2104 - one solution: 2.2104 - matvec products: 2.1438 - incident beam: 0.0009 - init solver: 0.0032 - one iteration: 0.0017 - matvec products: 0.0017 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.12/CrossSec-Y deleted file mode 100644 index 612f304d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.184818733e-24 -Qext = 6.558593723e-29 -Cabs = 8.294231417e-25 -Qabs = 4.591292541e-29 -Cenh = 1.1848187330E-24 -Crad = 3.5539559128E-25 - -EELS and Cathodoluminescence - -Peels = 2.7345264187E-03 -Pcl = 8.2024246105E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.12/log deleted file mode 100644 index d87c47b8..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.12/log +++ /dev/null @@ -1,800 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.12 -grid 13 -lambda 397.38525135772835 -m 0.05 2.07 ' -lambda: 397.3852514 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 0.05+2.07i -Dipoles/lambda: 34.4401 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.19898508 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:844.8463811+43.3616259i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 7.8881334112E-01 + progress = 0.211187 -RE_002 = 7.0509037518E-01 + progress = 0.106138 -RE_003 = 6.9520712113E-01 + progress = 0.014017 -RE_004 = 7.0429462948E-01 - progress =-0.013072 -RE_005 = 7.1551734064E-01 - progress =-0.015935 -RE_006 = 7.0721772500E-01 -+ progress = 0.011599 -RE_007 = 6.8054442359E-01 + progress = 0.037716 -RE_008 = 6.3447143626E-01 + progress = 0.067700 -RE_009 = 6.0659244203E-01 + progress = 0.043941 -RE_010 = 5.0991805387E-01 + progress = 0.159373 -RE_011 = 4.7803183725E-01 + progress = 0.062532 -RE_012 = 4.6404476707E-01 + progress = 0.029260 -RE_013 = 4.4512522512E-01 + progress = 0.040771 -RE_014 = 4.2869202383E-01 + progress = 0.036918 -RE_015 = 4.2243189670E-01 + progress = 0.014603 -RE_016 = 4.0984344257E-01 + progress = 0.029800 -RE_017 = 3.5166685119E-01 + progress = 0.141948 -RE_018 = 3.4265438541E-01 + progress = 0.025628 -RE_019 = 3.3509797062E-01 + progress = 0.022053 -RE_020 = 3.2601274771E-01 + progress = 0.027112 -RE_021 = 3.2574207230E-01 + progress = 0.000830 -RE_022 = 3.2907391763E-01 - progress =-0.010228 -RE_023 = 3.1562497393E-01 + progress = 0.040869 -RE_024 = 3.0563449445E-01 + progress = 0.031653 -RE_025 = 2.9176637012E-01 + progress = 0.045375 -RE_026 = 2.6863842479E-01 + progress = 0.079269 -RE_027 = 2.6411180309E-01 + progress = 0.016850 -RE_028 = 2.5913197788E-01 + progress = 0.018855 -RE_029 = 2.5879789506E-01 + progress = 0.001289 -RE_030 = 2.5585626865E-01 + progress = 0.011367 -RE_031 = 2.5456534550E-01 + progress = 0.005046 -RE_032 = 2.4735805230E-01 + progress = 0.028312 -RE_033 = 2.2380240202E-01 + progress = 0.095229 -RE_034 = 2.1587372466E-01 + progress = 0.035427 -RE_035 = 2.1212428565E-01 + progress = 0.017369 -RE_036 = 2.0852175850E-01 + progress = 0.016983 -RE_037 = 2.0368399880E-01 + progress = 0.023200 -RE_038 = 2.0119753130E-01 + progress = 0.012207 -RE_039 = 1.9626031891E-01 + progress = 0.024539 -RE_040 = 1.9428084980E-01 + progress = 0.010086 -RE_041 = 1.9156777530E-01 + progress = 0.013965 -RE_042 = 1.9114514965E-01 + progress = 0.002206 -RE_043 = 1.8803654306E-01 + progress = 0.016263 -RE_044 = 1.8060897661E-01 + progress = 0.039501 -RE_045 = 1.7794088347E-01 + progress = 0.014773 -RE_046 = 1.7173380827E-01 + progress = 0.034883 -RE_047 = 1.7024725324E-01 + progress = 0.008656 -RE_048 = 1.6763902131E-01 + progress = 0.015320 -RE_049 = 1.6437639260E-01 + progress = 0.019462 -RE_050 = 1.6081498942E-01 + progress = 0.021666 -RE_051 = 1.5929243539E-01 + progress = 0.009468 -RE_052 = 1.5902706172E-01 + progress = 0.001666 -RE_053 = 1.5947305731E-01 - progress =-0.002805 -RE_054 = 1.5978252022E-01 - progress =-0.001941 -RE_055 = 1.6011140411E-01 - progress =-0.002058 -RE_056 = 1.5988274580E-01 -+ progress = 0.001428 -RE_057 = 1.5785742212E-01 + progress = 0.012668 -RE_058 = 1.5634993478E-01 + progress = 0.009550 -RE_059 = 1.5636314812E-01 - progress =-0.000085 -RE_060 = 1.5624411785E-01 + progress = 0.000761 -RE_061 = 1.5669800418E-01 - progress =-0.002905 -RE_062 = 1.5708304644E-01 - progress =-0.002457 -RE_063 = 1.5679493690E-01 -+ progress = 0.001834 -RE_064 = 1.5710051523E-01 - progress =-0.001949 -RE_065 = 1.5678498228E-01 -+ progress = 0.002008 -RE_066 = 1.5638666857E-01 -+ progress = 0.002541 -RE_067 = 1.5616131707E-01 + progress = 0.001441 -RE_068 = 1.5594090769E-01 + progress = 0.001411 -RE_069 = 1.5579841269E-01 + progress = 0.000914 -RE_070 = 1.5585014612E-01 - progress =-0.000332 -RE_071 = 1.5525106837E-01 + progress = 0.003844 -RE_072 = 1.5475752218E-01 + progress = 0.003179 -RE_073 = 1.5442123273E-01 + progress = 0.002173 -RE_074 = 1.5344101991E-01 + progress = 0.006348 -RE_075 = 1.5316806328E-01 + progress = 0.001779 -RE_076 = 1.5351334760E-01 - progress =-0.002254 -RE_077 = 1.5386717668E-01 - progress =-0.002305 -RE_078 = 1.5330780616E-01 -+ progress = 0.003635 -RE_079 = 1.5290251738E-01 + progress = 0.002644 -RE_080 = 1.5300604080E-01 - progress =-0.000677 -RE_081 = 1.5359295590E-01 - progress =-0.003836 -RE_082 = 1.5430172769E-01 - progress =-0.004615 -RE_083 = 1.5466334094E-01 - progress =-0.002344 -RE_084 = 1.5529440889E-01 - progress =-0.004080 -RE_085 = 1.5615881142E-01 - progress =-0.005566 -RE_086 = 1.5576855276E-01 -+ progress = 0.002499 -RE_087 = 1.5602149980E-01 - progress =-0.001624 -RE_088 = 1.5623876640E-01 - progress =-0.001393 -RE_089 = 1.5708684507E-01 - progress =-0.005428 -RE_090 = 1.5785345079E-01 - progress =-0.004880 -RE_091 = 1.5795803399E-01 - progress =-0.000663 -RE_092 = 1.5817675716E-01 - progress =-0.001385 -RE_093 = 1.5832731240E-01 - progress =-0.000952 -RE_094 = 1.5847710478E-01 - progress =-0.000946 -RE_095 = 1.5875396948E-01 - progress =-0.001747 -RE_096 = 1.5883903996E-01 - progress =-0.000536 -RE_097 = 1.5876376127E-01 -+ progress = 0.000474 -RE_098 = 1.5876308963E-01 -+ progress = 0.000004 -RE_099 = 1.5876784258E-01 - progress =-0.000030 -RE_100 = 1.5871479061E-01 -+ progress = 0.000334 -RE_101 = 1.5871500302E-01 - progress =-0.000001 -RE_102 = 1.5862453698E-01 -+ progress = 0.000570 -RE_103 = 1.5852526855E-01 -+ progress = 0.000626 -RE_104 = 1.5851986705E-01 -+ progress = 0.000034 -RE_105 = 1.5823971813E-01 -+ progress = 0.001767 -RE_106 = 1.5810757639E-01 -+ progress = 0.000835 -RE_107 = 1.5795679900E-01 -+ progress = 0.000954 -RE_108 = 1.5782246552E-01 -+ progress = 0.000850 -RE_109 = 1.5775684078E-01 -+ progress = 0.000416 -RE_110 = 1.5742095363E-01 -+ progress = 0.002129 -RE_111 = 1.5727443454E-01 -+ progress = 0.000931 -RE_112 = 1.5714364071E-01 -+ progress = 0.000832 -RE_113 = 1.5709934555E-01 -+ progress = 0.000282 -RE_114 = 1.5634130007E-01 -+ progress = 0.004825 -RE_115 = 1.5611787779E-01 -+ progress = 0.001429 -RE_116 = 1.5569343571E-01 -+ progress = 0.002719 -RE_117 = 1.5527938075E-01 -+ progress = 0.002659 -RE_118 = 1.5519653782E-01 -+ progress = 0.000534 -RE_119 = 1.5494479828E-01 -+ progress = 0.001622 -RE_120 = 1.5448795156E-01 -+ progress = 0.002948 -RE_121 = 1.4933343218E-01 + progress = 0.033365 -RE_122 = 1.4793116812E-01 + progress = 0.009390 -RE_123 = 1.4624176862E-01 + progress = 0.011420 -RE_124 = 1.4576451357E-01 + progress = 0.003263 -RE_125 = 1.4573131490E-01 + progress = 0.000228 -RE_126 = 1.4559882549E-01 + progress = 0.000909 -RE_127 = 1.4525583894E-01 + progress = 0.002356 -RE_128 = 1.4518703398E-01 + progress = 0.000474 -RE_129 = 1.4351590532E-01 + progress = 0.011510 -RE_130 = 1.4105700491E-01 + progress = 0.017133 -RE_131 = 1.3992819370E-01 + progress = 0.008003 -RE_132 = 1.3942283629E-01 + progress = 0.003612 -RE_133 = 1.3830130830E-01 + progress = 0.008044 -RE_134 = 1.3723799769E-01 + progress = 0.007688 -RE_135 = 1.3683784056E-01 + progress = 0.002916 -RE_136 = 1.3631830164E-01 + progress = 0.003797 -RE_137 = 1.3612413660E-01 + progress = 0.001424 -RE_138 = 1.3507262943E-01 + progress = 0.007725 -RE_139 = 1.3393852239E-01 + progress = 0.008396 -RE_140 = 1.3256715226E-01 + progress = 0.010239 -RE_141 = 1.3060837785E-01 + progress = 0.014776 -RE_142 = 1.3016476792E-01 + progress = 0.003396 -RE_143 = 1.2962885872E-01 + progress = 0.004117 -RE_144 = 1.2885473081E-01 + progress = 0.005972 -RE_145 = 1.2750143102E-01 + progress = 0.010503 -RE_146 = 1.2485337858E-01 + progress = 0.020769 -RE_147 = 1.2176559594E-01 + progress = 0.024731 -RE_148 = 1.1926801540E-01 + progress = 0.020511 -RE_149 = 1.1566031960E-01 + progress = 0.030249 -RE_150 = 1.1358193706E-01 + progress = 0.017970 -RE_151 = 1.1140378794E-01 + progress = 0.019177 -RE_152 = 1.1072261060E-01 + progress = 0.006114 -RE_153 = 1.0777062937E-01 + progress = 0.026661 -RE_154 = 1.0670810023E-01 + progress = 0.009859 -RE_155 = 1.0600523150E-01 + progress = 0.006587 -RE_156 = 1.0565550103E-01 + progress = 0.003299 -RE_157 = 1.0571695904E-01 - progress =-0.000582 -RE_158 = 1.0571002006E-01 -+ progress = 0.000066 -RE_159 = 1.0574172708E-01 - progress =-0.000300 -RE_160 = 1.0571319798E-01 -+ progress = 0.000270 -RE_161 = 1.0516202145E-01 + progress = 0.005214 -RE_162 = 9.8481608662E-02 + progress = 0.063525 -RE_163 = 9.4911736283E-02 + progress = 0.036249 -RE_164 = 8.6002276491E-02 + progress = 0.093871 -RE_165 = 8.5215451927E-02 + progress = 0.009149 -RE_166 = 7.7569708810E-02 + progress = 0.089722 -RE_167 = 7.2091761157E-02 + progress = 0.070620 -RE_168 = 7.0883096446E-02 + progress = 0.016766 -RE_169 = 6.9086258273E-02 + progress = 0.025349 -RE_170 = 6.7484042349E-02 + progress = 0.023192 -RE_171 = 6.7418903537E-02 + progress = 0.000965 -RE_172 = 6.7035994965E-02 + progress = 0.005680 -RE_173 = 6.2197529571E-02 + progress = 0.072177 -RE_174 = 5.6997569847E-02 + progress = 0.083604 -RE_175 = 5.6641350729E-02 + progress = 0.006250 -RE_176 = 5.2619560477E-02 + progress = 0.071004 -RE_177 = 5.1302889191E-02 + progress = 0.025022 -RE_178 = 4.9359672174E-02 + progress = 0.037877 -RE_179 = 4.8071349367E-02 + progress = 0.026101 -RE_180 = 4.7604696654E-02 + progress = 0.009708 -RE_181 = 4.6285134184E-02 + progress = 0.027719 -RE_182 = 4.5529396556E-02 + progress = 0.016328 -RE_183 = 4.4158240165E-02 + progress = 0.030116 -RE_184 = 4.2843524072E-02 + progress = 0.029773 -RE_185 = 4.2853924152E-02 - progress =-0.000243 -RE_186 = 4.2919515808E-02 - progress =-0.001531 -RE_187 = 4.2973730705E-02 - progress =-0.001263 -RE_188 = 4.2693143098E-02 + progress = 0.006529 -RE_189 = 4.2434176337E-02 + progress = 0.006066 -RE_190 = 4.2238083823E-02 + progress = 0.004621 -RE_191 = 4.1897157056E-02 + progress = 0.008072 -RE_192 = 4.1184615009E-02 + progress = 0.017007 -RE_193 = 4.0731554046E-02 + progress = 0.011001 -RE_194 = 3.9629492106E-02 + progress = 0.027057 -RE_195 = 3.8659405559E-02 + progress = 0.024479 -RE_196 = 3.8188039351E-02 + progress = 0.012193 -RE_197 = 3.7593310382E-02 + progress = 0.015574 -RE_198 = 3.7553214290E-02 + progress = 0.001067 -RE_199 = 3.7292591456E-02 + progress = 0.006940 -RE_200 = 3.6934203187E-02 + progress = 0.009610 -RE_201 = 3.6845371440E-02 + progress = 0.002405 -RE_202 = 3.6830295401E-02 + progress = 0.000409 -RE_203 = 3.6470575945E-02 + progress = 0.009767 -RE_204 = 3.6452390389E-02 + progress = 0.000499 -RE_205 = 3.6119094535E-02 + progress = 0.009143 -RE_206 = 3.5920785652E-02 + progress = 0.005490 -RE_207 = 3.5635087290E-02 + progress = 0.007954 -RE_208 = 3.5200990675E-02 + progress = 0.012182 -RE_209 = 3.5139509579E-02 + progress = 0.001747 -RE_210 = 3.3540173575E-02 + progress = 0.045514 -RE_211 = 3.0501842193E-02 + progress = 0.090588 -RE_212 = 3.0475329390E-02 + progress = 0.000869 -RE_213 = 2.9877486616E-02 + progress = 0.019617 -RE_214 = 2.8174878331E-02 + progress = 0.056986 -RE_215 = 2.8171192344E-02 + progress = 0.000131 -RE_216 = 2.7328152991E-02 + progress = 0.029926 -RE_217 = 2.7353411997E-02 - progress =-0.000924 -RE_218 = 2.7384420322E-02 - progress =-0.001134 -RE_219 = 2.7050459238E-02 + progress = 0.012195 -RE_220 = 2.6649716274E-02 + progress = 0.014815 -RE_221 = 2.6478211399E-02 + progress = 0.006436 -RE_222 = 2.6303028534E-02 + progress = 0.006616 -RE_223 = 2.6258254797E-02 + progress = 0.001702 -RE_224 = 2.5215506349E-02 + progress = 0.039711 -RE_225 = 2.3434544718E-02 + progress = 0.070630 -RE_226 = 2.3014822926E-02 + progress = 0.017910 -RE_227 = 2.2710709760E-02 + progress = 0.013214 -RE_228 = 2.2086057867E-02 + progress = 0.027505 -RE_229 = 2.1806643534E-02 + progress = 0.012651 -RE_230 = 2.0770445524E-02 + progress = 0.047518 -RE_231 = 2.0148263700E-02 + progress = 0.029955 -RE_232 = 1.9795184428E-02 + progress = 0.017524 -RE_233 = 1.9281192190E-02 + progress = 0.025966 -RE_234 = 1.9055994959E-02 + progress = 0.011680 -RE_235 = 1.9009647060E-02 + progress = 0.002432 -RE_236 = 1.8888031375E-02 + progress = 0.006398 -RE_237 = 1.8906386262E-02 - progress =-0.000972 -RE_238 = 1.8749955644E-02 + progress = 0.008274 -RE_239 = 1.8624584944E-02 + progress = 0.006686 -RE_240 = 1.8590527877E-02 + progress = 0.001829 -RE_241 = 1.8537465230E-02 + progress = 0.002854 -RE_242 = 1.8408367686E-02 + progress = 0.006964 -RE_243 = 1.8259566997E-02 + progress = 0.008083 -RE_244 = 1.8236438873E-02 + progress = 0.001267 -RE_245 = 1.8237687753E-02 - progress =-0.000068 -RE_246 = 1.8293240784E-02 - progress =-0.003046 -RE_247 = 1.8285426525E-02 -+ progress = 0.000427 -RE_248 = 1.8166022122E-02 + progress = 0.006530 -RE_249 = 1.8042304218E-02 + progress = 0.006810 -RE_250 = 1.7948734109E-02 + progress = 0.005186 -RE_251 = 1.7791650315E-02 + progress = 0.008752 -RE_252 = 1.7400320233E-02 + progress = 0.021995 -RE_253 = 1.7032612154E-02 + progress = 0.021132 -RE_254 = 1.6952995769E-02 + progress = 0.004674 -RE_255 = 1.6943725045E-02 + progress = 0.000547 -RE_256 = 1.6506685750E-02 + progress = 0.025794 -RE_257 = 1.6486686117E-02 + progress = 0.001212 -RE_258 = 1.5804101864E-02 + progress = 0.041402 -RE_259 = 1.5361967642E-02 + progress = 0.027976 -RE_260 = 1.5082958470E-02 + progress = 0.018162 -RE_261 = 1.4998460569E-02 + progress = 0.005602 -RE_262 = 1.4919073122E-02 + progress = 0.005293 -RE_263 = 1.4739446595E-02 + progress = 0.012040 -RE_264 = 1.4634004553E-02 + progress = 0.007154 -RE_265 = 1.4164318554E-02 + progress = 0.032096 -RE_266 = 1.3928523036E-02 + progress = 0.016647 -RE_267 = 1.3870651017E-02 + progress = 0.004155 -RE_268 = 1.3839877823E-02 + progress = 0.002219 -RE_269 = 1.3819574734E-02 + progress = 0.001467 -RE_270 = 1.3755009669E-02 + progress = 0.004672 -RE_271 = 1.3673442276E-02 + progress = 0.005930 -RE_272 = 1.3574564577E-02 + progress = 0.007231 -RE_273 = 1.3423870015E-02 + progress = 0.011101 -RE_274 = 1.3325183005E-02 + progress = 0.007352 -RE_275 = 1.3237772610E-02 + progress = 0.006560 -RE_276 = 1.3164363354E-02 + progress = 0.005545 -RE_277 = 1.3106003379E-02 + progress = 0.004433 -RE_278 = 1.2872555291E-02 + progress = 0.017812 -RE_279 = 1.2744742197E-02 + progress = 0.009929 -RE_280 = 1.2580069848E-02 + progress = 0.012921 -RE_281 = 1.2469545601E-02 + progress = 0.008786 -RE_282 = 1.2354965930E-02 + progress = 0.009189 -RE_283 = 1.2339727954E-02 + progress = 0.001233 -RE_284 = 1.1763929659E-02 + progress = 0.046662 -RE_285 = 1.1461038633E-02 + progress = 0.025747 -RE_286 = 1.0998721658E-02 + progress = 0.040338 -RE_287 = 1.0750849489E-02 + progress = 0.022536 -RE_288 = 1.0703423319E-02 + progress = 0.004411 -RE_289 = 1.0325069868E-02 + progress = 0.035349 -RE_290 = 1.0191134798E-02 + progress = 0.012972 -RE_291 = 1.0067329901E-02 + progress = 0.012148 -RE_292 = 1.0067206663E-02 + progress = 0.000012 -RE_293 = 9.9751942605E-03 + progress = 0.009140 -RE_294 = 9.9830669263E-03 - progress =-0.000789 -RE_295 = 9.9830360722E-03 -+ progress = 0.000003 -RE_296 = 9.9863033134E-03 - progress =-0.000327 -RE_297 = 9.9915868550E-03 - progress =-0.000529 -RE_298 = 9.9947347039E-03 - progress =-0.000315 -RE_299 = 9.9688079224E-03 + progress = 0.002594 -RE_300 = 9.9463782592E-03 + progress = 0.002250 -RE_301 = 9.8968757510E-03 + progress = 0.004977 -RE_302 = 9.8391210632E-03 + progress = 0.005836 -RE_303 = 9.7661576681E-03 + progress = 0.007416 -RE_304 = 9.6642786935E-03 + progress = 0.010432 -RE_305 = 9.5788248267E-03 + progress = 0.008842 -RE_306 = 9.3073621944E-03 + progress = 0.028340 -RE_307 = 8.9545702859E-03 + progress = 0.037905 -RE_308 = 8.7610870007E-03 + progress = 0.021607 -RE_309 = 8.5007857823E-03 + progress = 0.029711 -RE_310 = 7.8870313840E-03 + progress = 0.072200 -RE_311 = 7.5892834431E-03 + progress = 0.037752 -RE_312 = 7.3955331193E-03 + progress = 0.025529 -RE_313 = 6.7822379430E-03 + progress = 0.082928 -RE_314 = 6.7856983802E-03 - progress =-0.000510 -RE_315 = 6.4102723677E-03 + progress = 0.055326 -RE_316 = 6.2316907353E-03 + progress = 0.027859 -RE_317 = 6.2201336374E-03 + progress = 0.001855 -RE_318 = 6.1554129117E-03 + progress = 0.010405 -RE_319 = 6.0628809304E-03 + progress = 0.015033 -RE_320 = 6.0322103608E-03 + progress = 0.005059 -RE_321 = 5.9831700106E-03 + progress = 0.008130 -RE_322 = 5.9206184899E-03 + progress = 0.010455 -RE_323 = 5.7572812133E-03 + progress = 0.027588 -RE_324 = 5.6787710843E-03 + progress = 0.013637 -RE_325 = 5.4334333396E-03 + progress = 0.043203 -RE_326 = 5.4202308012E-03 + progress = 0.002430 -RE_327 = 5.4021099760E-03 + progress = 0.003343 -RE_328 = 5.4006968175E-03 + progress = 0.000262 -RE_329 = 5.4117767130E-03 - progress =-0.002052 -RE_330 = 5.4161633658E-03 - progress =-0.000811 -RE_331 = 5.4472021854E-03 - progress =-0.005731 -RE_332 = 5.4783959773E-03 - progress =-0.005727 -RE_333 = 5.4455666236E-03 -+ progress = 0.005993 -RE_334 = 5.3934050331E-03 + progress = 0.009579 -RE_335 = 5.2799215179E-03 + progress = 0.021041 -RE_336 = 5.2737246719E-03 + progress = 0.001174 -RE_337 = 5.2240215018E-03 + progress = 0.009425 -RE_338 = 5.0813112758E-03 + progress = 0.027318 -RE_339 = 4.9634714977E-03 + progress = 0.023191 -RE_340 = 4.8697527097E-03 + progress = 0.018882 -RE_341 = 4.7637402635E-03 + progress = 0.021770 -RE_342 = 4.6390551129E-03 + progress = 0.026174 -RE_343 = 4.4799417458E-03 + progress = 0.034299 -RE_344 = 4.3821462870E-03 + progress = 0.021830 -RE_345 = 4.2910888769E-03 + progress = 0.020779 -RE_346 = 4.1800443056E-03 + progress = 0.025878 -RE_347 = 4.0661660962E-03 + progress = 0.027243 -RE_348 = 3.9220707190E-03 + progress = 0.035438 -RE_349 = 3.8978581226E-03 + progress = 0.006173 -RE_350 = 3.7617531656E-03 + progress = 0.034918 -RE_351 = 3.5919648903E-03 + progress = 0.045135 -RE_352 = 3.5752216467E-03 + progress = 0.004661 -RE_353 = 3.5337039854E-03 + progress = 0.011613 -RE_354 = 3.5412467638E-03 - progress =-0.002135 -RE_355 = 3.5487205371E-03 - progress =-0.002110 -RE_356 = 3.5695610547E-03 - progress =-0.005873 -RE_357 = 3.5753681060E-03 - progress =-0.001627 -RE_358 = 3.5867543369E-03 - progress =-0.003185 -RE_359 = 3.4048032133E-03 + progress = 0.050729 -RE_360 = 3.2735702202E-03 + progress = 0.038543 -RE_361 = 3.2785819708E-03 - progress =-0.001531 -RE_362 = 3.3014078144E-03 - progress =-0.006962 -RE_363 = 3.2970579931E-03 -+ progress = 0.001318 -RE_364 = 3.2708359354E-03 + progress = 0.007953 -RE_365 = 3.1425605621E-03 + progress = 0.039218 -RE_366 = 3.0701785027E-03 + progress = 0.023033 -RE_367 = 2.9031489185E-03 + progress = 0.054404 -RE_368 = 2.8588815367E-03 + progress = 0.015248 -RE_369 = 2.6424892355E-03 + progress = 0.075691 -RE_370 = 2.6430642234E-03 - progress =-0.000218 -RE_371 = 2.6051231495E-03 + progress = 0.014355 -RE_372 = 2.5732078339E-03 + progress = 0.012251 -RE_373 = 2.5533060261E-03 + progress = 0.007734 -RE_374 = 2.5185042733E-03 + progress = 0.013630 -RE_375 = 2.4695079944E-03 + progress = 0.019455 -RE_376 = 2.3483567359E-03 + progress = 0.049059 -RE_377 = 2.2360062198E-03 + progress = 0.047842 -RE_378 = 2.1613851263E-03 + progress = 0.033372 -RE_379 = 2.1468557373E-03 + progress = 0.006722 -RE_380 = 2.0359468138E-03 + progress = 0.051661 -RE_381 = 2.0368158176E-03 - progress =-0.000427 -RE_382 = 2.0342821797E-03 + progress = 0.001244 -RE_383 = 2.0272187215E-03 + progress = 0.003472 -RE_384 = 1.9746187707E-03 + progress = 0.025947 -RE_385 = 1.8182333520E-03 + progress = 0.079198 -RE_386 = 1.7855303201E-03 + progress = 0.017986 -RE_387 = 1.7801359948E-03 + progress = 0.003021 -RE_388 = 1.7530761272E-03 + progress = 0.015201 -RE_389 = 1.7168609936E-03 + progress = 0.020658 -RE_390 = 1.6495880464E-03 + progress = 0.039184 -RE_391 = 1.5854505492E-03 + progress = 0.038881 -RE_392 = 1.5417188374E-03 + progress = 0.027583 -RE_393 = 1.4928002545E-03 + progress = 0.031730 -RE_394 = 1.4901005933E-03 + progress = 0.001808 -RE_395 = 1.4612356078E-03 + progress = 0.019371 -RE_396 = 1.4639532107E-03 - progress =-0.001860 -RE_397 = 1.3954148648E-03 + progress = 0.046817 -RE_398 = 1.3449271812E-03 + progress = 0.036181 -RE_399 = 1.3274550661E-03 + progress = 0.012991 -RE_400 = 1.3166973119E-03 + progress = 0.008104 -RE_401 = 1.2972268817E-03 + progress = 0.014787 -RE_402 = 1.2415783445E-03 + progress = 0.042898 -RE_403 = 1.2294100205E-03 + progress = 0.009801 -RE_404 = 1.2163992832E-03 + progress = 0.010583 -RE_405 = 1.1991309027E-03 + progress = 0.014196 -RE_406 = 1.1973527689E-03 + progress = 0.001483 -RE_407 = 1.1982723669E-03 - progress =-0.000768 -RE_408 = 1.1870974401E-03 + progress = 0.009326 -RE_409 = 1.1850596907E-03 + progress = 0.001717 -RE_410 = 1.1702494041E-03 + progress = 0.012498 -RE_411 = 1.1547889419E-03 + progress = 0.013211 -RE_412 = 1.1557850528E-03 - progress =-0.000863 -RE_413 = 1.1557421208E-03 -+ progress = 0.000037 -RE_414 = 1.1672510586E-03 - progress =-0.009958 -RE_415 = 1.1823760539E-03 - progress =-0.012958 -RE_416 = 1.1855396072E-03 - progress =-0.002676 -RE_417 = 1.1963972098E-03 - progress =-0.009158 -RE_418 = 1.2031665654E-03 - progress =-0.005658 -RE_419 = 1.2029948744E-03 -+ progress = 0.000143 -RE_420 = 1.2084578881E-03 - progress =-0.004541 -RE_421 = 1.2086711416E-03 - progress =-0.000176 -RE_422 = 1.2210324801E-03 - progress =-0.010227 -RE_423 = 1.2312696393E-03 - progress =-0.008384 -RE_424 = 1.2397728003E-03 - progress =-0.006906 -RE_425 = 1.2446337292E-03 - progress =-0.003921 -RE_426 = 1.2555824560E-03 - progress =-0.008797 -RE_427 = 1.2571212507E-03 - progress =-0.001226 -RE_428 = 1.2582279101E-03 - progress =-0.000880 -RE_429 = 1.2669630727E-03 - progress =-0.006942 -RE_430 = 1.2728040892E-03 - progress =-0.004610 -RE_431 = 1.2788012277E-03 - progress =-0.004712 -RE_432 = 1.2834295397E-03 - progress =-0.003619 -RE_433 = 1.2807887284E-03 -+ progress = 0.002058 -RE_434 = 1.2803018073E-03 -+ progress = 0.000380 -RE_435 = 1.2226514475E-03 -+ progress = 0.045029 -RE_436 = 1.1957518363E-03 -+ progress = 0.022001 -RE_437 = 1.1933455874E-03 -+ progress = 0.002012 -RE_438 = 1.1859905798E-03 -+ progress = 0.006163 -RE_439 = 1.1828220945E-03 -+ progress = 0.002672 -RE_440 = 1.1655373808E-03 -+ progress = 0.014613 -RE_441 = 1.1627175286E-03 -+ progress = 0.002419 -RE_442 = 1.1581195737E-03 -+ progress = 0.003954 -RE_443 = 1.1500881151E-03 + progress = 0.006935 -RE_444 = 1.1201881898E-03 + progress = 0.025998 -RE_445 = 1.0858813019E-03 + progress = 0.030626 -RE_446 = 1.0654527638E-03 + progress = 0.018813 -RE_447 = 1.0415651249E-03 + progress = 0.022420 -RE_448 = 1.0322062799E-03 + progress = 0.008985 -RE_449 = 1.0192232551E-03 + progress = 0.012578 -RE_450 = 1.0063809464E-03 + progress = 0.012600 -RE_451 = 9.8498770641E-04 + progress = 0.021258 -RE_452 = 9.7236577242E-04 + progress = 0.012814 -RE_453 = 9.6212829740E-04 + progress = 0.010528 -RE_454 = 9.5024073310E-04 + progress = 0.012355 -RE_455 = 9.4456177572E-04 + progress = 0.005976 -RE_456 = 9.4118169452E-04 + progress = 0.003578 -RE_457 = 9.3471027145E-04 + progress = 0.006876 -RE_458 = 9.2561180291E-04 + progress = 0.009734 -RE_459 = 8.9303822699E-04 + progress = 0.035191 -RE_460 = 8.4298717078E-04 + progress = 0.056046 -RE_461 = 7.9277719756E-04 + progress = 0.059562 -RE_462 = 7.8233225194E-04 + progress = 0.013175 -RE_463 = 7.6003400487E-04 + progress = 0.028502 -RE_464 = 7.4709936567E-04 + progress = 0.017019 -RE_465 = 7.4938380038E-04 - progress =-0.003058 -RE_466 = 7.2180630187E-04 + progress = 0.036800 -RE_467 = 7.1507797999E-04 + progress = 0.009322 -RE_468 = 6.7537560366E-04 + progress = 0.055522 -RE_469 = 6.4902026350E-04 + progress = 0.039023 -RE_470 = 6.2904064765E-04 + progress = 0.030784 -RE_471 = 6.1473762220E-04 + progress = 0.022738 -RE_472 = 5.9989283632E-04 + progress = 0.024148 -RE_473 = 5.9615435515E-04 + progress = 0.006232 -RE_474 = 5.8809048662E-04 + progress = 0.013526 -RE_475 = 5.7069981226E-04 + progress = 0.029571 -RE_476 = 5.3990342219E-04 + progress = 0.053963 -RE_477 = 5.2689817261E-04 + progress = 0.024088 -RE_478 = 5.1797749894E-04 + progress = 0.016931 -RE_479 = 5.0608717241E-04 + progress = 0.022955 -RE_480 = 4.9652842793E-04 + progress = 0.018888 -RE_481 = 4.9403245855E-04 + progress = 0.005027 -RE_482 = 4.9200847241E-04 + progress = 0.004097 -RE_483 = 4.8824463992E-04 + progress = 0.007650 -RE_484 = 4.8754862464E-04 + progress = 0.001426 -RE_485 = 4.8317721859E-04 + progress = 0.008966 -RE_486 = 4.7863345509E-04 + progress = 0.009404 -RE_487 = 4.7354772131E-04 + progress = 0.010626 -RE_488 = 4.6652656540E-04 + progress = 0.014827 -RE_489 = 4.5727197983E-04 + progress = 0.019837 -RE_490 = 4.5698506431E-04 + progress = 0.000627 -RE_491 = 4.5261727829E-04 + progress = 0.009558 -RE_492 = 4.4948792876E-04 + progress = 0.006914 -RE_493 = 4.4933433955E-04 + progress = 0.000342 -RE_494 = 4.4471226740E-04 + progress = 0.010286 -RE_495 = 4.1670288582E-04 + progress = 0.062983 -RE_496 = 4.0180111056E-04 + progress = 0.035761 -RE_497 = 3.9582806827E-04 + progress = 0.014866 -RE_498 = 3.6120903243E-04 + progress = 0.087460 -RE_499 = 3.5588834837E-04 + progress = 0.014730 -RE_500 = 3.4321941002E-04 + progress = 0.035598 -RE_501 = 3.3957892108E-04 + progress = 0.010607 -RE_502 = 3.3186308745E-04 + progress = 0.022722 -RE_503 = 3.3174042013E-04 + progress = 0.000370 -RE_504 = 3.2507831668E-04 + progress = 0.020082 -RE_505 = 3.1987823800E-04 + progress = 0.015996 -RE_506 = 3.1886450035E-04 + progress = 0.003169 -RE_507 = 3.1377607887E-04 + progress = 0.015958 -RE_508 = 3.1243083552E-04 + progress = 0.004287 -RE_509 = 3.0846670398E-04 + progress = 0.012688 -RE_510 = 3.0527277672E-04 + progress = 0.010354 -RE_511 = 3.0404808510E-04 + progress = 0.004012 -RE_512 = 3.0093756505E-04 + progress = 0.010230 -RE_513 = 3.0010065377E-04 + progress = 0.002781 -RE_514 = 2.9709584520E-04 + progress = 0.010013 -RE_515 = 2.9640489069E-04 + progress = 0.002326 -RE_516 = 2.9466217684E-04 + progress = 0.005880 -RE_517 = 2.9391651281E-04 + progress = 0.002531 -RE_518 = 2.9368023985E-04 + progress = 0.000804 -RE_519 = 2.9299732998E-04 + progress = 0.002325 -RE_520 = 2.9124643355E-04 + progress = 0.005976 -RE_521 = 2.8871330476E-04 + progress = 0.008698 -RE_522 = 2.8761856253E-04 + progress = 0.003792 -RE_523 = 2.8699642616E-04 + progress = 0.002163 -RE_524 = 2.8618306662E-04 + progress = 0.002834 -RE_525 = 2.8648998949E-04 - progress =-0.001072 -RE_526 = 2.8720731656E-04 - progress =-0.002504 -RE_527 = 2.8729471009E-04 - progress =-0.000304 -RE_528 = 2.8679195128E-04 -+ progress = 0.001750 -RE_529 = 2.8657771358E-04 -+ progress = 0.000747 -RE_530 = 2.8416505987E-04 + progress = 0.008419 -RE_531 = 2.8294136582E-04 + progress = 0.004306 -RE_532 = 2.8098675759E-04 + progress = 0.006908 -RE_533 = 2.7937520069E-04 + progress = 0.005735 -RE_534 = 2.7861860599E-04 + progress = 0.002708 -RE_535 = 2.7522853494E-04 + progress = 0.012167 -RE_536 = 2.7418814907E-04 + progress = 0.003780 -RE_537 = 2.6832251747E-04 + progress = 0.021393 -RE_538 = 2.6698424290E-04 + progress = 0.004988 -RE_539 = 2.6431604610E-04 + progress = 0.009994 -RE_540 = 2.5467475839E-04 + progress = 0.036476 -RE_541 = 2.5094655365E-04 + progress = 0.014639 -RE_542 = 2.4286795515E-04 + progress = 0.032193 -RE_543 = 2.4286461192E-04 + progress = 0.000014 -RE_544 = 2.4004022816E-04 + progress = 0.011629 -RE_545 = 2.3327069357E-04 + progress = 0.028202 -RE_546 = 2.0571789141E-04 + progress = 0.118115 -RE_547 = 1.9549685414E-04 + progress = 0.049685 -RE_548 = 1.9018612983E-04 + progress = 0.027165 -RE_549 = 1.7765157589E-04 + progress = 0.065907 -RE_550 = 1.7212510910E-04 + progress = 0.031108 -RE_551 = 1.6647943063E-04 + progress = 0.032800 -RE_552 = 1.6277008746E-04 + progress = 0.022281 -RE_553 = 1.5970090548E-04 + progress = 0.018856 -RE_554 = 1.5968845226E-04 + progress = 0.000078 -RE_555 = 1.5907478487E-04 + progress = 0.003843 -RE_556 = 1.5791621694E-04 + progress = 0.007283 -RE_557 = 1.5746988796E-04 + progress = 0.002826 -RE_558 = 1.5729925027E-04 + progress = 0.001084 -RE_559 = 1.5757888724E-04 - progress =-0.001778 -RE_560 = 1.5327273266E-04 + progress = 0.027327 -RE_561 = 1.4854555704E-04 + progress = 0.030842 -RE_562 = 1.4535926099E-04 + progress = 0.021450 -RE_563 = 1.4294800128E-04 + progress = 0.016588 -RE_564 = 1.3938791616E-04 + progress = 0.024905 -RE_565 = 1.3879554195E-04 + progress = 0.004250 -RE_566 = 1.3915662771E-04 - progress =-0.002602 -RE_567 = 1.3937849805E-04 - progress =-0.001594 -RE_568 = 1.3718008619E-04 + progress = 0.015773 -RE_569 = 1.3619182327E-04 + progress = 0.007204 -RE_570 = 1.3523514977E-04 + progress = 0.007024 -RE_571 = 1.3469684070E-04 + progress = 0.003981 -RE_572 = 1.3367274617E-04 + progress = 0.007603 -RE_573 = 1.3355266294E-04 + progress = 0.000898 -RE_574 = 1.3420683950E-04 - progress =-0.004898 -RE_575 = 1.3357332977E-04 -+ progress = 0.004720 -RE_576 = 1.3407403801E-04 - progress =-0.003749 -RE_577 = 1.3389957447E-04 -+ progress = 0.001301 -RE_578 = 1.3412820784E-04 - progress =-0.001707 -RE_579 = 1.3452436874E-04 - progress =-0.002954 -RE_580 = 1.3322519372E-04 + progress = 0.009658 -RE_581 = 1.3175237038E-04 + progress = 0.011055 -RE_582 = 1.2750647566E-04 + progress = 0.032226 -RE_583 = 1.2694963549E-04 + progress = 0.004367 -RE_584 = 1.2530453634E-04 + progress = 0.012959 -RE_585 = 1.2420181924E-04 + progress = 0.008800 -RE_586 = 1.2386511266E-04 + progress = 0.002711 -RE_587 = 1.2283638133E-04 + progress = 0.008305 -RE_588 = 1.2200605956E-04 + progress = 0.006760 -RE_589 = 1.2172991665E-04 + progress = 0.002263 -RE_590 = 1.2202706487E-04 - progress =-0.002441 -RE_591 = 1.2160077162E-04 + progress = 0.003493 -RE_592 = 1.2132749333E-04 + progress = 0.002247 -RE_593 = 1.1810577201E-04 + progress = 0.026554 -RE_594 = 1.1499622160E-04 + progress = 0.026329 -RE_595 = 1.1105200697E-04 + progress = 0.034299 -RE_596 = 1.0421640677E-04 + progress = 0.061553 -RE_597 = 1.0392523885E-04 + progress = 0.002794 -RE_598 = 1.0260954106E-04 + progress = 0.012660 -RE_599 = 1.0167838194E-04 + progress = 0.009075 -RE_600 = 1.0179042946E-04 - progress =-0.001102 -RE_601 = 9.8005118147E-05 + progress = 0.037187 -RE_602 = 8.9108288026E-05 + progress = 0.090779 -RE_603 = 8.7827386815E-05 + progress = 0.014375 -RE_604 = 8.5901941740E-05 + progress = 0.021923 -RE_605 = 8.5513448887E-05 + progress = 0.004523 -RE_606 = 8.4695710849E-05 + progress = 0.009563 -RE_607 = 8.4490795120E-05 + progress = 0.002419 -RE_608 = 8.4623070247E-05 - progress =-0.001566 -RE_609 = 8.4685224279E-05 - progress =-0.000734 -RE_610 = 8.4578476355E-05 -+ progress = 0.001261 -RE_611 = 8.2565588396E-05 + progress = 0.023799 -RE_612 = 8.1014557351E-05 + progress = 0.018785 -RE_613 = 7.9933748480E-05 + progress = 0.013341 -RE_614 = 7.5826077723E-05 + progress = 0.051388 -RE_615 = 7.4921430161E-05 + progress = 0.011931 -RE_616 = 7.4881334382E-05 + progress = 0.000535 -RE_617 = 7.4564171846E-05 + progress = 0.004236 -RE_618 = 7.4409863955E-05 + progress = 0.002069 -RE_619 = 7.3588629677E-05 + progress = 0.011037 -RE_620 = 7.3137952841E-05 + progress = 0.006124 -RE_621 = 7.2327688314E-05 + progress = 0.011079 -RE_622 = 7.1462485685E-05 + progress = 0.011962 -RE_623 = 7.0680916038E-05 + progress = 0.010937 -RE_624 = 6.9692120489E-05 + progress = 0.013990 -RE_625 = 6.9528772371E-05 + progress = 0.002344 -RE_626 = 6.8417642461E-05 + progress = 0.015981 -RE_627 = 6.6314478807E-05 + progress = 0.030740 -RE_628 = 6.6168647978E-05 + progress = 0.002199 -RE_629 = 6.3448184558E-05 + progress = 0.041114 -RE_630 = 6.2203656808E-05 + progress = 0.019615 -RE_631 = 6.1886706965E-05 + progress = 0.005095 -RE_632 = 6.1117427691E-05 + progress = 0.012430 -RE_633 = 6.0636223143E-05 + progress = 0.007873 -RE_634 = 6.0481181175E-05 + progress = 0.002557 -RE_635 = 5.8897358607E-05 + progress = 0.026187 -RE_636 = 5.8547905917E-05 + progress = 0.005933 -RE_637 = 5.7824581887E-05 + progress = 0.012354 -RE_638 = 5.6437428697E-05 + progress = 0.023989 -RE_639 = 5.6231575472E-05 + progress = 0.003647 -RE_640 = 5.6009184234E-05 + progress = 0.003955 -RE_641 = 5.5873289284E-05 + progress = 0.002426 -RE_642 = 5.5872994522E-05 + progress = 0.000005 -RE_643 = 5.5515874958E-05 + progress = 0.006392 -RE_644 = 5.4347877586E-05 + progress = 0.021039 -RE_645 = 5.4451129672E-05 - progress =-0.001900 -RE_646 = 5.4941546569E-05 - progress =-0.009007 -RE_647 = 5.5445686452E-05 - progress =-0.009176 -RE_648 = 5.6224206875E-05 - progress =-0.014041 -RE_649 = 5.5922440615E-05 -+ progress = 0.005367 -RE_650 = 5.6116424355E-05 - progress =-0.003469 -RE_651 = 5.5832574451E-05 -+ progress = 0.005058 -RE_652 = 5.4220547995E-05 + progress = 0.028873 -RE_653 = 5.3496916301E-05 + progress = 0.013346 -RE_654 = 5.1984721838E-05 + progress = 0.028267 -RE_655 = 5.0473023140E-05 + progress = 0.029080 -RE_656 = 4.7334596061E-05 + progress = 0.062180 -RE_657 = 4.2375374862E-05 + progress = 0.104769 -RE_658 = 4.1977569072E-05 + progress = 0.009388 -RE_659 = 4.1704815287E-05 + progress = 0.006498 -RE_660 = 3.8361891966E-05 + progress = 0.080157 -RE_661 = 3.8064528267E-05 + progress = 0.007752 -RE_662 = 3.5617859338E-05 + progress = 0.064277 -RE_663 = 3.6298874602E-05 - progress =-0.019120 -RE_664 = 3.4274010208E-05 + progress = 0.055783 -RE_665 = 3.3350892701E-05 + progress = 0.026933 -RE_666 = 3.2983043799E-05 + progress = 0.011030 -RE_667 = 3.3611444068E-05 - progress =-0.019052 -RE_668 = 3.2899060998E-05 + progress = 0.021195 -RE_669 = 3.2851986843E-05 + progress = 0.001431 -RE_670 = 3.0897917750E-05 + progress = 0.059481 -RE_671 = 2.8942797219E-05 + progress = 0.063277 -RE_672 = 2.8223930093E-05 + progress = 0.024838 -RE_673 = 2.6913706442E-05 + progress = 0.046422 -RE_674 = 2.6856203922E-05 + progress = 0.002137 -RE_675 = 2.6918156242E-05 - progress =-0.002307 -RE_676 = 2.6780058096E-05 + progress = 0.005130 -RE_677 = 2.6870358830E-05 - progress =-0.003372 -RE_678 = 2.6838126601E-05 -+ progress = 0.001200 -RE_679 = 2.6919553358E-05 - progress =-0.003034 -RE_680 = 2.7130345000E-05 - progress =-0.007830 -RE_681 = 2.7121336037E-05 -+ progress = 0.000332 -RE_682 = 2.7071903484E-05 -+ progress = 0.001823 -RE_683 = 2.7090373981E-05 - progress =-0.000682 -RE_684 = 2.6959710534E-05 -+ progress = 0.004823 -RE_685 = 2.5842003714E-05 + progress = 0.041458 -RE_686 = 2.5383799900E-05 + progress = 0.017731 -RE_687 = 2.4644476656E-05 + progress = 0.029126 -RE_688 = 2.4498097236E-05 + progress = 0.005940 -RE_689 = 2.4543112358E-05 - progress =-0.001837 -RE_690 = 2.4171980501E-05 + progress = 0.015122 -RE_691 = 2.3761955483E-05 + progress = 0.016963 -RE_692 = 2.3759625759E-05 + progress = 0.000098 -RE_693 = 2.3684452968E-05 + progress = 0.003164 -RE_694 = 2.3623073699E-05 + progress = 0.002592 -RE_695 = 2.3590359678E-05 + progress = 0.001385 -RE_696 = 2.3538686364E-05 + progress = 0.002190 -RE_697 = 2.3509223823E-05 + progress = 0.001252 -RE_698 = 2.3552736119E-05 - progress =-0.001851 -RE_699 = 2.3563932944E-05 - progress =-0.000475 -RE_700 = 2.3560228618E-05 -+ progress = 0.000157 -RE_701 = 2.3531435036E-05 -+ progress = 0.001222 -RE_702 = 2.3453964598E-05 + progress = 0.003292 -RE_703 = 2.3439169481E-05 + progress = 0.000631 -RE_704 = 2.3377490228E-05 + progress = 0.002631 -RE_705 = 2.2978010515E-05 + progress = 0.017088 -RE_706 = 2.2923282306E-05 + progress = 0.002382 -RE_707 = 2.1927280510E-05 + progress = 0.043449 -RE_708 = 2.1472641807E-05 + progress = 0.020734 -RE_709 = 2.1440118140E-05 + progress = 0.001515 -RE_710 = 2.0093754796E-05 + progress = 0.062796 -RE_711 = 1.9343585995E-05 + progress = 0.037333 -RE_712 = 1.8618965384E-05 + progress = 0.037461 -RE_713 = 1.8498155732E-05 + progress = 0.006489 -RE_714 = 1.8018219123E-05 + progress = 0.025945 -RE_715 = 1.7733177756E-05 + progress = 0.015820 -RE_716 = 1.7472740183E-05 + progress = 0.014686 -RE_717 = 1.7295683937E-05 + progress = 0.010133 -RE_718 = 1.6803923427E-05 + progress = 0.028433 -RE_719 = 1.5875903010E-05 + progress = 0.055226 -RE_720 = 1.4517248767E-05 + progress = 0.085580 -RE_721 = 1.3501464246E-05 + progress = 0.069971 -RE_722 = 1.3355231321E-05 + progress = 0.010831 -RE_723 = 1.3000202320E-05 + progress = 0.026584 -RE_724 = 1.2642780177E-05 + progress = 0.027494 -RE_725 = 1.2673291563E-05 - progress =-0.002413 -RE_726 = 1.2385142839E-05 + progress = 0.022737 -RE_727 = 1.2264784752E-05 + progress = 0.009718 -RE_728 = 1.2275775580E-05 - progress =-0.000896 -RE_729 = 1.2233850942E-05 + progress = 0.003415 -RE_730 = 1.2263457595E-05 - progress =-0.002420 -RE_731 = 1.2306993206E-05 - progress =-0.003550 -RE_732 = 1.2180892442E-05 + progress = 0.010246 -RE_733 = 1.2065535724E-05 + progress = 0.009470 -RE_734 = 1.1200665268E-05 + progress = 0.071681 -RE_735 = 1.0649630279E-05 + progress = 0.049197 -RE_736 = 1.0212466055E-05 + progress = 0.041050 -RE_737 = 9.5514766006E-06 + progress = 0.064724 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 737 -Total number of matrix-vector products: 737 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 1.8061 ---Everything below is processor times-- -Total time: 1.7939 - Initialization time: 0.0352 - init interaction: 0.0000 - init Dmatrix: 0.0075 - FFT setup: 0.0270 - make particle: 0.0001 - Internal fields: 1.7581 - one solution: 1.7581 - matvec products: 1.7031 - incident beam: 0.0009 - init solver: 0.0031 - one iteration: 0.0016 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.25/CrossSec-Y deleted file mode 100644 index ae9c96e3..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.25/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.108760724e-24 -Qext = 6.137572711e-29 -Cabs = 8.529296454e-25 -Qabs = 4.72141338e-29 -Cenh = 1.1087607236E-24 -Crad = 2.5583107828E-25 - -EELS and Cathodoluminescence - -Peels = 2.4566273221E-03 -Pcl = 5.6683250347E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.25/log deleted file mode 100644 index aa3658e5..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.25/log +++ /dev/null @@ -1,726 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.25 -grid 13 -lambda 381.4898413034192 -m 0.05 1.86 ' -lambda: 381.4898413 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 0.05+1.86i -Dipoles/lambda: 33.0625 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.248942792 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:1109.700576+94.83986342i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 8.4619826809E-01 + progress = 0.153802 -RE_002 = 7.4955076481E-01 + progress = 0.114214 -RE_003 = 7.3927379774E-01 + progress = 0.013711 -RE_004 = 7.4513073288E-01 - progress =-0.007923 -RE_005 = 7.5770405351E-01 - progress =-0.016874 -RE_006 = 7.4675887784E-01 -+ progress = 0.014445 -RE_007 = 7.4425087149E-01 -+ progress = 0.003359 -RE_008 = 7.3950446106E-01 -+ progress = 0.006377 -RE_009 = 7.1114772422E-01 + progress = 0.038346 -RE_010 = 6.0697167846E-01 + progress = 0.146490 -RE_011 = 5.7152073683E-01 + progress = 0.058406 -RE_012 = 5.3608674750E-01 + progress = 0.061999 -RE_013 = 5.2552499533E-01 + progress = 0.019702 -RE_014 = 5.1729382008E-01 + progress = 0.015663 -RE_015 = 5.1670508156E-01 + progress = 0.001138 -RE_016 = 5.0431915510E-01 + progress = 0.023971 -RE_017 = 4.6339510821E-01 + progress = 0.081147 -RE_018 = 4.5356369737E-01 + progress = 0.021216 -RE_019 = 4.4419743011E-01 + progress = 0.020650 -RE_020 = 4.3606313693E-01 + progress = 0.018312 -RE_021 = 4.4054338447E-01 - progress =-0.010274 -RE_022 = 4.4694730048E-01 - progress =-0.014536 -RE_023 = 4.4289825469E-01 -+ progress = 0.009059 -RE_024 = 4.3665396491E-01 -+ progress = 0.014099 -RE_025 = 4.0296030288E-01 + progress = 0.077163 -RE_026 = 3.6500558408E-01 + progress = 0.094190 -RE_027 = 3.5856740987E-01 + progress = 0.017639 -RE_028 = 3.5570940639E-01 + progress = 0.007971 -RE_029 = 3.5797064034E-01 - progress =-0.006357 -RE_030 = 3.5663004378E-01 -+ progress = 0.003745 -RE_031 = 3.5554084688E-01 + progress = 0.003054 -RE_032 = 3.4108146126E-01 + progress = 0.040669 -RE_033 = 3.1016312971E-01 + progress = 0.090648 -RE_034 = 2.9972254889E-01 + progress = 0.033662 -RE_035 = 2.9407344660E-01 + progress = 0.018848 -RE_036 = 2.8930865872E-01 + progress = 0.016203 -RE_037 = 2.8025523064E-01 + progress = 0.031293 -RE_038 = 2.7454420288E-01 + progress = 0.020378 -RE_039 = 2.6647865205E-01 + progress = 0.029378 -RE_040 = 2.6677534623E-01 - progress =-0.001113 -RE_041 = 2.6739489533E-01 - progress =-0.002322 -RE_042 = 2.6603236996E-01 + progress = 0.005096 -RE_043 = 2.6363798449E-01 + progress = 0.009000 -RE_044 = 2.5406124756E-01 + progress = 0.036325 -RE_045 = 2.5233085433E-01 + progress = 0.006811 -RE_046 = 2.4010158535E-01 + progress = 0.048465 -RE_047 = 2.3856315153E-01 + progress = 0.006407 -RE_048 = 2.3359391904E-01 + progress = 0.020830 -RE_049 = 2.2989965529E-01 + progress = 0.015815 -RE_050 = 2.2832279058E-01 + progress = 0.006859 -RE_051 = 2.2718362192E-01 + progress = 0.004989 -RE_052 = 2.2829460291E-01 - progress =-0.004890 -RE_053 = 2.3009772021E-01 - progress =-0.007898 -RE_054 = 2.2833000685E-01 -+ progress = 0.007682 -RE_055 = 2.2625293292E-01 + progress = 0.009097 -RE_056 = 2.2062897163E-01 + progress = 0.024857 -RE_057 = 2.0679329696E-01 + progress = 0.062710 -RE_058 = 2.0481173352E-01 + progress = 0.009582 -RE_059 = 1.9152204351E-01 + progress = 0.064887 -RE_060 = 1.8724515933E-01 + progress = 0.022331 -RE_061 = 1.8776797598E-01 - progress =-0.002792 -RE_062 = 1.8885236624E-01 - progress =-0.005775 -RE_063 = 1.8912721062E-01 - progress =-0.001455 -RE_064 = 1.8925606924E-01 - progress =-0.000681 -RE_065 = 1.8536984126E-01 + progress = 0.020534 -RE_066 = 1.8376247299E-01 + progress = 0.008671 -RE_067 = 1.8377777383E-01 - progress =-0.000083 -RE_068 = 1.8330136989E-01 + progress = 0.002592 -RE_069 = 1.8295589617E-01 + progress = 0.001885 -RE_070 = 1.8309683799E-01 - progress =-0.000770 -RE_071 = 1.8035302741E-01 + progress = 0.014986 -RE_072 = 1.7679509007E-01 + progress = 0.019728 -RE_073 = 1.7639579503E-01 + progress = 0.002259 -RE_074 = 1.7411584646E-01 + progress = 0.012925 -RE_075 = 1.7335759839E-01 + progress = 0.004355 -RE_076 = 1.7331893916E-01 + progress = 0.000223 -RE_077 = 1.7307232402E-01 + progress = 0.001423 -RE_078 = 1.6678228489E-01 + progress = 0.036343 -RE_079 = 1.4962303648E-01 + progress = 0.102884 -RE_080 = 1.4022282054E-01 + progress = 0.062826 -RE_081 = 1.3648396443E-01 + progress = 0.026664 -RE_082 = 1.3616104505E-01 + progress = 0.002366 -RE_083 = 1.3541533649E-01 + progress = 0.005477 -RE_084 = 1.3237033812E-01 + progress = 0.022486 -RE_085 = 1.2472852439E-01 + progress = 0.057731 -RE_086 = 1.2323001863E-01 + progress = 0.012014 -RE_087 = 1.1677675575E-01 + progress = 0.052368 -RE_088 = 1.1066869641E-01 + progress = 0.052305 -RE_089 = 1.1020778725E-01 + progress = 0.004165 -RE_090 = 1.0846249899E-01 + progress = 0.015836 -RE_091 = 1.0676201959E-01 + progress = 0.015678 -RE_092 = 1.0477084937E-01 + progress = 0.018651 -RE_093 = 1.0459518048E-01 + progress = 0.001677 -RE_094 = 1.0444544122E-01 + progress = 0.001432 -RE_095 = 1.0419768456E-01 + progress = 0.002372 -RE_096 = 1.0470119066E-01 - progress =-0.004832 -RE_097 = 1.0483401647E-01 - progress =-0.001269 -RE_098 = 1.0474363993E-01 -+ progress = 0.000862 -RE_099 = 1.0478875916E-01 - progress =-0.000431 -RE_100 = 1.0436986367E-01 -+ progress = 0.003998 -RE_101 = 1.0369397644E-01 + progress = 0.006476 -RE_102 = 1.0363339488E-01 + progress = 0.000584 -RE_103 = 1.0349616309E-01 + progress = 0.001324 -RE_104 = 1.0274850629E-01 + progress = 0.007224 -RE_105 = 1.0193868183E-01 + progress = 0.007882 -RE_106 = 1.0077094735E-01 + progress = 0.011455 -RE_107 = 9.7073239234E-02 + progress = 0.036694 -RE_108 = 9.5811645551E-02 + progress = 0.012996 -RE_109 = 9.1327651420E-02 + progress = 0.046800 -RE_110 = 8.7198314618E-02 + progress = 0.045215 -RE_111 = 8.4094907715E-02 + progress = 0.035590 -RE_112 = 8.2121222869E-02 + progress = 0.023470 -RE_113 = 8.1163676352E-02 + progress = 0.011660 -RE_114 = 7.9076182550E-02 + progress = 0.025720 -RE_115 = 7.8457085308E-02 + progress = 0.007829 -RE_116 = 7.8358028096E-02 + progress = 0.001263 -RE_117 = 7.7199745145E-02 + progress = 0.014782 -RE_118 = 7.3164657495E-02 + progress = 0.052268 -RE_119 = 7.0792269971E-02 + progress = 0.032425 -RE_120 = 6.9178676401E-02 + progress = 0.022793 -RE_121 = 6.5593509206E-02 + progress = 0.051825 -RE_122 = 6.2531406141E-02 + progress = 0.046683 -RE_123 = 5.9761543797E-02 + progress = 0.044296 -RE_124 = 5.8515259193E-02 + progress = 0.020854 -RE_125 = 5.7736352968E-02 + progress = 0.013311 -RE_126 = 5.6288684117E-02 + progress = 0.025074 -RE_127 = 5.5355965949E-02 + progress = 0.016570 -RE_128 = 5.4847818219E-02 + progress = 0.009180 -RE_129 = 5.3944307746E-02 + progress = 0.016473 -RE_130 = 5.3103004937E-02 + progress = 0.015596 -RE_131 = 5.2279598145E-02 + progress = 0.015506 -RE_132 = 5.1883596369E-02 + progress = 0.007575 -RE_133 = 5.1071770549E-02 + progress = 0.015647 -RE_134 = 5.0770524744E-02 + progress = 0.005898 -RE_135 = 5.0627034821E-02 + progress = 0.002826 -RE_136 = 5.0649469396E-02 - progress =-0.000443 -RE_137 = 5.0585164025E-02 + progress = 0.001270 -RE_138 = 5.0513833967E-02 + progress = 0.001410 -RE_139 = 5.0357687548E-02 + progress = 0.003091 -RE_140 = 5.0153470437E-02 + progress = 0.004055 -RE_141 = 5.0033659436E-02 + progress = 0.002389 -RE_142 = 5.0010222178E-02 + progress = 0.000468 -RE_143 = 4.9958094720E-02 + progress = 0.001042 -RE_144 = 4.9789648358E-02 + progress = 0.003372 -RE_145 = 4.8607506562E-02 + progress = 0.023743 -RE_146 = 4.7312087123E-02 + progress = 0.026651 -RE_147 = 4.6031577108E-02 + progress = 0.027065 -RE_148 = 4.3963518818E-02 + progress = 0.044927 -RE_149 = 4.2417773863E-02 + progress = 0.035160 -RE_150 = 4.1506111525E-02 + progress = 0.021492 -RE_151 = 4.0898499472E-02 + progress = 0.014639 -RE_152 = 4.0897538237E-02 + progress = 0.000024 -RE_153 = 4.0331741427E-02 + progress = 0.013834 -RE_154 = 3.9579865610E-02 + progress = 0.018642 -RE_155 = 3.8718830597E-02 + progress = 0.021754 -RE_156 = 3.7988370369E-02 + progress = 0.018866 -RE_157 = 3.7998457832E-02 - progress =-0.000266 -RE_158 = 3.7917598803E-02 + progress = 0.002128 -RE_159 = 3.7973616145E-02 - progress =-0.001477 -RE_160 = 3.7991158543E-02 - progress =-0.000462 -RE_161 = 3.6767516986E-02 + progress = 0.032209 -RE_162 = 3.6245432830E-02 + progress = 0.014200 -RE_163 = 3.6132012767E-02 + progress = 0.003129 -RE_164 = 3.6190152415E-02 - progress =-0.001609 -RE_165 = 3.5380521111E-02 + progress = 0.022372 -RE_166 = 3.4895999968E-02 + progress = 0.013695 -RE_167 = 3.3700473784E-02 + progress = 0.034260 -RE_168 = 2.9420104243E-02 + progress = 0.127012 -RE_169 = 2.8319667489E-02 + progress = 0.037404 -RE_170 = 2.7449501697E-02 + progress = 0.030727 -RE_171 = 2.6577110318E-02 + progress = 0.031782 -RE_172 = 2.5815385508E-02 + progress = 0.028661 -RE_173 = 2.5667044642E-02 + progress = 0.005746 -RE_174 = 2.5678057050E-02 - progress =-0.000429 -RE_175 = 2.5731075127E-02 - progress =-0.002065 -RE_176 = 2.5729215241E-02 -+ progress = 0.000072 -RE_177 = 2.5761309533E-02 - progress =-0.001247 -RE_178 = 2.5850547084E-02 - progress =-0.003464 -RE_179 = 2.5241958863E-02 + progress = 0.023543 -RE_180 = 2.4171266997E-02 + progress = 0.042417 -RE_181 = 2.4124118962E-02 + progress = 0.001951 -RE_182 = 2.3951577152E-02 + progress = 0.007152 -RE_183 = 2.3792249526E-02 + progress = 0.006652 -RE_184 = 2.3340083299E-02 + progress = 0.019005 -RE_185 = 2.2630765821E-02 + progress = 0.030391 -RE_186 = 2.2587134871E-02 + progress = 0.001928 -RE_187 = 2.2315980054E-02 + progress = 0.012005 -RE_188 = 2.1909757916E-02 + progress = 0.018203 -RE_189 = 2.1853478318E-02 + progress = 0.002569 -RE_190 = 2.1321940472E-02 + progress = 0.024323 -RE_191 = 2.1310891635E-02 + progress = 0.000518 -RE_192 = 2.1042297195E-02 + progress = 0.012604 -RE_193 = 2.0583439052E-02 + progress = 0.021806 -RE_194 = 1.9922206996E-02 + progress = 0.032124 -RE_195 = 1.9717789401E-02 + progress = 0.010261 -RE_196 = 1.9309048055E-02 + progress = 0.020730 -RE_197 = 1.9118916283E-02 + progress = 0.009847 -RE_198 = 1.9019757156E-02 + progress = 0.005186 -RE_199 = 1.8954493964E-02 + progress = 0.003431 -RE_200 = 1.8956783597E-02 - progress =-0.000121 -RE_201 = 1.8744473953E-02 + progress = 0.011200 -RE_202 = 1.8737478649E-02 + progress = 0.000373 -RE_203 = 1.8775682615E-02 - progress =-0.002039 -RE_204 = 1.8628718812E-02 + progress = 0.007827 -RE_205 = 1.8509731097E-02 + progress = 0.006387 -RE_206 = 1.8490647524E-02 + progress = 0.001031 -RE_207 = 1.8423080894E-02 + progress = 0.003654 -RE_208 = 1.8384977110E-02 + progress = 0.002068 -RE_209 = 1.8316171586E-02 + progress = 0.003742 -RE_210 = 1.8234705011E-02 + progress = 0.004448 -RE_211 = 1.8159252045E-02 + progress = 0.004138 -RE_212 = 1.8035333901E-02 + progress = 0.006824 -RE_213 = 1.7995000200E-02 + progress = 0.002236 -RE_214 = 1.8020188836E-02 - progress =-0.001400 -RE_215 = 1.7953037573E-02 + progress = 0.003726 -RE_216 = 1.7928754356E-02 + progress = 0.001353 -RE_217 = 1.7674354219E-02 + progress = 0.014190 -RE_218 = 1.7503975437E-02 + progress = 0.009640 -RE_219 = 1.7004596807E-02 + progress = 0.028529 -RE_220 = 1.6571439805E-02 + progress = 0.025473 -RE_221 = 1.6111964212E-02 + progress = 0.027727 -RE_222 = 1.5909100104E-02 + progress = 0.012591 -RE_223 = 1.5358416004E-02 + progress = 0.034614 -RE_224 = 1.5345883531E-02 + progress = 0.000816 -RE_225 = 1.5139427987E-02 + progress = 0.013453 -RE_226 = 1.4414908317E-02 + progress = 0.047856 -RE_227 = 1.3837396427E-02 + progress = 0.040064 -RE_228 = 1.3742333650E-02 + progress = 0.006870 -RE_229 = 1.3613635135E-02 + progress = 0.009365 -RE_230 = 1.3546322651E-02 + progress = 0.004944 -RE_231 = 1.3440998930E-02 + progress = 0.007775 -RE_232 = 1.3428953326E-02 + progress = 0.000896 -RE_233 = 1.3430647883E-02 - progress =-0.000126 -RE_234 = 1.3441006300E-02 - progress =-0.000771 -RE_235 = 1.3395890883E-02 + progress = 0.003357 -RE_236 = 1.3207284813E-02 + progress = 0.014079 -RE_237 = 1.3061871382E-02 + progress = 0.011010 -RE_238 = 1.2804198218E-02 + progress = 0.019727 -RE_239 = 1.2457799972E-02 + progress = 0.027053 -RE_240 = 1.2017478113E-02 + progress = 0.035345 -RE_241 = 1.1910023759E-02 + progress = 0.008942 -RE_242 = 1.1795849787E-02 + progress = 0.009586 -RE_243 = 1.1650140313E-02 + progress = 0.012353 -RE_244 = 1.1640793448E-02 + progress = 0.000802 -RE_245 = 1.1554126793E-02 + progress = 0.007445 -RE_246 = 1.1471728044E-02 + progress = 0.007132 -RE_247 = 1.1465305781E-02 + progress = 0.000560 -RE_248 = 1.1463673434E-02 + progress = 0.000142 -RE_249 = 1.1120974947E-02 + progress = 0.029894 -RE_250 = 1.0957016658E-02 + progress = 0.014743 -RE_251 = 1.0467802735E-02 + progress = 0.044648 -RE_252 = 1.0453118468E-02 + progress = 0.001403 -RE_253 = 1.0293428194E-02 + progress = 0.015277 -RE_254 = 1.0249427044E-02 + progress = 0.004275 -RE_255 = 9.9642510362E-03 + progress = 0.027824 -RE_256 = 9.8912860247E-03 + progress = 0.007323 -RE_257 = 9.6578584076E-03 + progress = 0.023599 -RE_258 = 9.4793029620E-03 + progress = 0.018488 -RE_259 = 9.4577488583E-03 + progress = 0.002274 -RE_260 = 9.0616891621E-03 + progress = 0.041877 -RE_261 = 8.8899654170E-03 + progress = 0.018951 -RE_262 = 8.6897061776E-03 + progress = 0.022526 -RE_263 = 8.4052313485E-03 + progress = 0.032737 -RE_264 = 8.1067962386E-03 + progress = 0.035506 -RE_265 = 7.9294704968E-03 + progress = 0.021874 -RE_266 = 7.8518184947E-03 + progress = 0.009793 -RE_267 = 7.8409917897E-03 + progress = 0.001379 -RE_268 = 7.8235164855E-03 + progress = 0.002229 -RE_269 = 7.8534995379E-03 - progress =-0.003832 -RE_270 = 7.8502371376E-03 -+ progress = 0.000415 -RE_271 = 7.8413904337E-03 -+ progress = 0.001127 -RE_272 = 7.8487972588E-03 - progress =-0.000945 -RE_273 = 7.8561298816E-03 - progress =-0.000934 -RE_274 = 7.8854585205E-03 - progress =-0.003733 -RE_275 = 7.8340778336E-03 -+ progress = 0.006516 -RE_276 = 7.7846367124E-03 + progress = 0.006311 -RE_277 = 7.7905668502E-03 - progress =-0.000762 -RE_278 = 7.5172060710E-03 + progress = 0.035089 -RE_279 = 7.3693713266E-03 + progress = 0.019666 -RE_280 = 7.3020517330E-03 + progress = 0.009135 -RE_281 = 6.7872499954E-03 + progress = 0.070501 -RE_282 = 6.7414664511E-03 + progress = 0.006746 -RE_283 = 6.4926566803E-03 + progress = 0.036907 -RE_284 = 5.6022480448E-03 + progress = 0.137141 -RE_285 = 5.4092632875E-03 + progress = 0.034448 -RE_286 = 5.2188192040E-03 + progress = 0.035207 -RE_287 = 5.2187929533E-03 + progress = 0.000005 -RE_288 = 4.9787082106E-03 + progress = 0.046004 -RE_289 = 4.8746059605E-03 + progress = 0.020909 -RE_290 = 4.7953330344E-03 + progress = 0.016262 -RE_291 = 4.8138234412E-03 - progress =-0.003856 -RE_292 = 4.7156152962E-03 + progress = 0.020401 -RE_293 = 4.6862912834E-03 + progress = 0.006218 -RE_294 = 4.6813827492E-03 + progress = 0.001047 -RE_295 = 4.5761166836E-03 + progress = 0.022486 -RE_296 = 4.5099422060E-03 + progress = 0.014461 -RE_297 = 4.3542042569E-03 + progress = 0.034532 -RE_298 = 4.0449364269E-03 + progress = 0.071027 -RE_299 = 4.0165213485E-03 + progress = 0.007025 -RE_300 = 3.8036870331E-03 + progress = 0.052990 -RE_301 = 3.8217248565E-03 - progress =-0.004742 -RE_302 = 3.7352725912E-03 + progress = 0.022621 -RE_303 = 3.7418843048E-03 - progress =-0.001770 -RE_304 = 3.6946273257E-03 + progress = 0.012629 -RE_305 = 3.6441475160E-03 + progress = 0.013663 -RE_306 = 3.5086216061E-03 + progress = 0.037190 -RE_307 = 3.4811661158E-03 + progress = 0.007825 -RE_308 = 3.3848764046E-03 + progress = 0.027660 -RE_309 = 3.3892779146E-03 - progress =-0.001300 -RE_310 = 3.2733397267E-03 + progress = 0.034207 -RE_311 = 3.1715685535E-03 + progress = 0.031091 -RE_312 = 3.1067340616E-03 + progress = 0.020442 -RE_313 = 2.8849230746E-03 + progress = 0.071397 -RE_314 = 2.7676869914E-03 + progress = 0.040638 -RE_315 = 2.5850403048E-03 + progress = 0.065993 -RE_316 = 2.5041674919E-03 + progress = 0.031285 -RE_317 = 2.4283281077E-03 + progress = 0.030285 -RE_318 = 2.4195906001E-03 + progress = 0.003598 -RE_319 = 2.3770081689E-03 + progress = 0.017599 -RE_320 = 2.3561753734E-03 + progress = 0.008764 -RE_321 = 2.3061740729E-03 + progress = 0.021221 -RE_322 = 2.2866283603E-03 + progress = 0.008475 -RE_323 = 2.2542756316E-03 + progress = 0.014149 -RE_324 = 2.2436968674E-03 + progress = 0.004693 -RE_325 = 2.2222461942E-03 + progress = 0.009560 -RE_326 = 2.2228514616E-03 - progress =-0.000272 -RE_327 = 2.2238186450E-03 - progress =-0.000435 -RE_328 = 2.2142306558E-03 + progress = 0.004311 -RE_329 = 2.2150530596E-03 - progress =-0.000371 -RE_330 = 2.2158189219E-03 - progress =-0.000346 -RE_331 = 2.2200936091E-03 - progress =-0.001929 -RE_332 = 2.2221117830E-03 - progress =-0.000909 -RE_333 = 2.2236011368E-03 - progress =-0.000670 -RE_334 = 2.2241216506E-03 - progress =-0.000234 -RE_335 = 2.2216907134E-03 -+ progress = 0.001093 -RE_336 = 2.2065750537E-03 + progress = 0.006804 -RE_337 = 2.2085587607E-03 - progress =-0.000899 -RE_338 = 2.2143223806E-03 - progress =-0.002610 -RE_339 = 2.2192313453E-03 - progress =-0.002217 -RE_340 = 2.2058163662E-03 + progress = 0.006045 -RE_341 = 2.1820407709E-03 + progress = 0.010779 -RE_342 = 2.1609507772E-03 + progress = 0.009665 -RE_343 = 2.1282623873E-03 + progress = 0.015127 -RE_344 = 2.1001284083E-03 + progress = 0.013219 -RE_345 = 2.0656881426E-03 + progress = 0.016399 -RE_346 = 2.0235524333E-03 + progress = 0.020398 -RE_347 = 1.9992369050E-03 + progress = 0.012016 -RE_348 = 1.9643156437E-03 + progress = 0.017467 -RE_349 = 1.9209245382E-03 + progress = 0.022090 -RE_350 = 1.8378789532E-03 + progress = 0.043232 -RE_351 = 1.7837695691E-03 + progress = 0.029441 -RE_352 = 1.6794653336E-03 + progress = 0.058474 -RE_353 = 1.6346636803E-03 + progress = 0.026676 -RE_354 = 1.5980229680E-03 + progress = 0.022415 -RE_355 = 1.5641620691E-03 + progress = 0.021189 -RE_356 = 1.5582509201E-03 + progress = 0.003779 -RE_357 = 1.5506387705E-03 + progress = 0.004885 -RE_358 = 1.5449138344E-03 + progress = 0.003692 -RE_359 = 1.5104916604E-03 + progress = 0.022281 -RE_360 = 1.4941140360E-03 + progress = 0.010843 -RE_361 = 1.4641248624E-03 + progress = 0.020072 -RE_362 = 1.4098551703E-03 + progress = 0.037066 -RE_363 = 1.3934364379E-03 + progress = 0.011646 -RE_364 = 1.3643773927E-03 + progress = 0.020854 -RE_365 = 1.3584698092E-03 + progress = 0.004330 -RE_366 = 1.3285828505E-03 + progress = 0.022000 -RE_367 = 1.3120365181E-03 + progress = 0.012454 -RE_368 = 1.2898863020E-03 + progress = 0.016882 -RE_369 = 1.2659146763E-03 + progress = 0.018584 -RE_370 = 1.2406213949E-03 + progress = 0.019980 -RE_371 = 1.2390759234E-03 + progress = 0.001246 -RE_372 = 1.2408380878E-03 - progress =-0.001422 -RE_373 = 1.2436966184E-03 - progress =-0.002304 -RE_374 = 1.1752207659E-03 + progress = 0.055058 -RE_375 = 1.1408646280E-03 + progress = 0.029234 -RE_376 = 1.0839762607E-03 + progress = 0.049864 -RE_377 = 1.0156357141E-03 + progress = 0.063046 -RE_378 = 9.7010177284E-04 + progress = 0.044833 -RE_379 = 8.8493237997E-04 + progress = 0.087794 -RE_380 = 8.5715631016E-04 + progress = 0.031388 -RE_381 = 8.4363603793E-04 + progress = 0.015773 -RE_382 = 8.2865649695E-04 + progress = 0.017756 -RE_383 = 8.1762661709E-04 + progress = 0.013311 -RE_384 = 8.0479424526E-04 + progress = 0.015695 -RE_385 = 7.9752056224E-04 + progress = 0.009038 -RE_386 = 7.6757075372E-04 + progress = 0.037554 -RE_387 = 7.4951695309E-04 + progress = 0.023521 -RE_388 = 7.3663404575E-04 + progress = 0.017188 -RE_389 = 7.1152016615E-04 + progress = 0.034093 -RE_390 = 7.0598481931E-04 + progress = 0.007780 -RE_391 = 7.0367651698E-04 + progress = 0.003270 -RE_392 = 7.0338297604E-04 + progress = 0.000417 -RE_393 = 6.9343037758E-04 + progress = 0.014150 -RE_394 = 6.8892676564E-04 + progress = 0.006495 -RE_395 = 6.7064769891E-04 + progress = 0.026533 -RE_396 = 6.6037478477E-04 + progress = 0.015318 -RE_397 = 6.4901090248E-04 + progress = 0.017208 -RE_398 = 6.1893824735E-04 + progress = 0.046336 -RE_399 = 6.0143924555E-04 + progress = 0.028273 -RE_400 = 5.9897117534E-04 + progress = 0.004104 -RE_401 = 5.9988056569E-04 - progress =-0.001518 -RE_402 = 5.6958403220E-04 + progress = 0.050504 -RE_403 = 5.6873451783E-04 + progress = 0.001491 -RE_404 = 5.5323875107E-04 + progress = 0.027246 -RE_405 = 5.3866584636E-04 + progress = 0.026341 -RE_406 = 5.2219977671E-04 + progress = 0.030568 -RE_407 = 5.2411874549E-04 - progress =-0.003675 -RE_408 = 5.0982127284E-04 + progress = 0.027279 -RE_409 = 5.0872564937E-04 + progress = 0.002149 -RE_410 = 4.7702654055E-04 + progress = 0.062311 -RE_411 = 4.6878645093E-04 + progress = 0.017274 -RE_412 = 4.5622194576E-04 + progress = 0.026802 -RE_413 = 4.1713910136E-04 + progress = 0.085666 -RE_414 = 3.9951683110E-04 + progress = 0.042246 -RE_415 = 3.7968724473E-04 + progress = 0.049634 -RE_416 = 3.8069432715E-04 - progress =-0.002652 -RE_417 = 3.8137798023E-04 - progress =-0.001796 -RE_418 = 3.8356446515E-04 - progress =-0.005733 -RE_419 = 3.7970976968E-04 -+ progress = 0.010050 -RE_420 = 3.7521500755E-04 + progress = 0.011837 -RE_421 = 3.7617808027E-04 - progress =-0.002567 -RE_422 = 3.7678140192E-04 - progress =-0.001604 -RE_423 = 3.7741150980E-04 - progress =-0.001672 -RE_424 = 3.7743351067E-04 - progress =-0.000058 -RE_425 = 3.7676948637E-04 -+ progress = 0.001759 -RE_426 = 3.6977765176E-04 + progress = 0.018557 -RE_427 = 3.6955973759E-04 + progress = 0.000589 -RE_428 = 3.6434492262E-04 + progress = 0.014111 -RE_429 = 3.6311878425E-04 + progress = 0.003365 -RE_430 = 3.5527333017E-04 + progress = 0.021606 -RE_431 = 3.4987140563E-04 + progress = 0.015205 -RE_432 = 3.4187516259E-04 + progress = 0.022855 -RE_433 = 3.3906274952E-04 + progress = 0.008226 -RE_434 = 3.3692160575E-04 + progress = 0.006315 -RE_435 = 3.3586118196E-04 + progress = 0.003147 -RE_436 = 3.3605161492E-04 - progress =-0.000567 -RE_437 = 3.3610349377E-04 - progress =-0.000154 -RE_438 = 3.3608630550E-04 -+ progress = 0.000051 -RE_439 = 3.3582598285E-04 + progress = 0.000775 -RE_440 = 3.3693413502E-04 - progress =-0.003300 -RE_441 = 3.3838136920E-04 - progress =-0.004295 -RE_442 = 3.2127615082E-04 + progress = 0.050550 -RE_443 = 3.1992660269E-04 + progress = 0.004201 -RE_444 = 3.2078539621E-04 - progress =-0.002684 -RE_445 = 3.1952028857E-04 + progress = 0.003944 -RE_446 = 3.1489786282E-04 + progress = 0.014467 -RE_447 = 3.1112978820E-04 + progress = 0.011966 -RE_448 = 3.0706937938E-04 + progress = 0.013051 -RE_449 = 3.0563106455E-04 + progress = 0.004684 -RE_450 = 2.9750012460E-04 + progress = 0.026604 -RE_451 = 2.9831201618E-04 - progress =-0.002729 -RE_452 = 3.0035799481E-04 - progress =-0.006859 -RE_453 = 3.0222991809E-04 - progress =-0.006232 -RE_454 = 3.0476790940E-04 - progress =-0.008398 -RE_455 = 3.0740180642E-04 - progress =-0.008642 -RE_456 = 2.9793889883E-04 -+ progress = 0.030784 -RE_457 = 2.9175909080E-04 + progress = 0.020742 -RE_458 = 2.8726517999E-04 + progress = 0.015403 -RE_459 = 2.8238627042E-04 + progress = 0.016984 -RE_460 = 2.7064121789E-04 + progress = 0.041592 -RE_461 = 2.6869696915E-04 + progress = 0.007184 -RE_462 = 2.6762110153E-04 + progress = 0.004004 -RE_463 = 2.6838509331E-04 - progress =-0.002855 -RE_464 = 2.6908203600E-04 - progress =-0.002597 -RE_465 = 2.5683733983E-04 + progress = 0.045505 -RE_466 = 2.5514978152E-04 + progress = 0.006571 -RE_467 = 2.5165825229E-04 + progress = 0.013684 -RE_468 = 2.3663214581E-04 + progress = 0.059708 -RE_469 = 2.3559805702E-04 + progress = 0.004370 -RE_470 = 2.3472747015E-04 + progress = 0.003695 -RE_471 = 2.3390821214E-04 + progress = 0.003490 -RE_472 = 2.3397242997E-04 - progress =-0.000275 -RE_473 = 2.3390995301E-04 -+ progress = 0.000267 -RE_474 = 2.3101250497E-04 + progress = 0.012387 -RE_475 = 2.2938642695E-04 + progress = 0.007039 -RE_476 = 2.2733359563E-04 + progress = 0.008949 -RE_477 = 2.2466554104E-04 + progress = 0.011736 -RE_478 = 2.1944324354E-04 + progress = 0.023245 -RE_479 = 2.1618472537E-04 + progress = 0.014849 -RE_480 = 2.1231339190E-04 + progress = 0.017908 -RE_481 = 2.0628631797E-04 + progress = 0.028388 -RE_482 = 2.0008900729E-04 + progress = 0.030042 -RE_483 = 1.9717591275E-04 + progress = 0.014559 -RE_484 = 1.9875988472E-04 - progress =-0.008033 -RE_485 = 1.9770509436E-04 -+ progress = 0.005307 -RE_486 = 1.9870273343E-04 - progress =-0.005046 -RE_487 = 1.9693012708E-04 + progress = 0.008921 -RE_488 = 1.8890877120E-04 + progress = 0.040732 -RE_489 = 1.8507769559E-04 + progress = 0.020280 -RE_490 = 1.7522134747E-04 + progress = 0.053255 -RE_491 = 1.6851018244E-04 + progress = 0.038301 -RE_492 = 1.6812579823E-04 + progress = 0.002281 -RE_493 = 1.6752985504E-04 + progress = 0.003545 -RE_494 = 1.6751908241E-04 + progress = 0.000064 -RE_495 = 1.5388892780E-04 + progress = 0.081365 -RE_496 = 1.4758789712E-04 + progress = 0.040945 -RE_497 = 1.4539781897E-04 + progress = 0.014839 -RE_498 = 1.4130440958E-04 + progress = 0.028153 -RE_499 = 1.3860312029E-04 + progress = 0.019117 -RE_500 = 1.2695893327E-04 + progress = 0.084011 -RE_501 = 1.2199494406E-04 + progress = 0.039099 -RE_502 = 1.1772150074E-04 + progress = 0.035030 -RE_503 = 1.1541505058E-04 + progress = 0.019592 -RE_504 = 1.1447463438E-04 + progress = 0.008148 -RE_505 = 1.1319499416E-04 + progress = 0.011178 -RE_506 = 1.1046384393E-04 + progress = 0.024128 -RE_507 = 1.0962672037E-04 + progress = 0.007578 -RE_508 = 1.0240330208E-04 + progress = 0.065891 -RE_509 = 9.9516094453E-05 + progress = 0.028194 -RE_510 = 9.7581954851E-05 + progress = 0.019435 -RE_511 = 8.9208731703E-05 + progress = 0.085807 -RE_512 = 8.6274119343E-05 + progress = 0.032896 -RE_513 = 8.4255961976E-05 + progress = 0.023392 -RE_514 = 8.1120800811E-05 + progress = 0.037210 -RE_515 = 7.8829494698E-05 + progress = 0.028246 -RE_516 = 7.7751886159E-05 + progress = 0.013670 -RE_517 = 7.7604264468E-05 + progress = 0.001899 -RE_518 = 7.7506865512E-05 + progress = 0.001255 -RE_519 = 7.7064588045E-05 + progress = 0.005706 -RE_520 = 7.7057403588E-05 + progress = 0.000093 -RE_521 = 7.6974706771E-05 + progress = 0.001073 -RE_522 = 7.6675589009E-05 + progress = 0.003886 -RE_523 = 7.6660716233E-05 + progress = 0.000194 -RE_524 = 7.6359177477E-05 + progress = 0.003933 -RE_525 = 7.6308437513E-05 + progress = 0.000664 -RE_526 = 7.5207728863E-05 + progress = 0.014424 -RE_527 = 7.4116969555E-05 + progress = 0.014503 -RE_528 = 7.3486128630E-05 + progress = 0.008511 -RE_529 = 7.2880878739E-05 + progress = 0.008236 -RE_530 = 7.2578764730E-05 + progress = 0.004145 -RE_531 = 7.1810106096E-05 + progress = 0.010591 -RE_532 = 7.1084909590E-05 + progress = 0.010099 -RE_533 = 7.0761223787E-05 + progress = 0.004554 -RE_534 = 7.0522436786E-05 + progress = 0.003375 -RE_535 = 7.0540176083E-05 - progress =-0.000252 -RE_536 = 7.0624491925E-05 - progress =-0.001195 -RE_537 = 7.0715504148E-05 - progress =-0.001289 -RE_538 = 7.0206004287E-05 + progress = 0.007205 -RE_539 = 6.7941082187E-05 + progress = 0.032261 -RE_540 = 6.6123012095E-05 + progress = 0.026760 -RE_541 = 6.3715338617E-05 + progress = 0.036412 -RE_542 = 4.9045534966E-05 + progress = 0.230240 -RE_543 = 4.3764748499E-05 + progress = 0.107671 -RE_544 = 4.3385762949E-05 + progress = 0.008660 -RE_545 = 4.2552502851E-05 + progress = 0.019206 -RE_546 = 4.2521745207E-05 + progress = 0.000723 -RE_547 = 4.2396564724E-05 + progress = 0.002944 -RE_548 = 4.2393160129E-05 + progress = 0.000080 -RE_549 = 4.2315100933E-05 + progress = 0.001841 -RE_550 = 4.2489652755E-05 - progress =-0.004125 -RE_551 = 3.8246337019E-05 + progress = 0.099867 -RE_552 = 3.6397897377E-05 + progress = 0.048330 -RE_553 = 3.4229124256E-05 + progress = 0.059585 -RE_554 = 3.3413684942E-05 + progress = 0.023823 -RE_555 = 3.2715547540E-05 + progress = 0.020894 -RE_556 = 3.1627868424E-05 + progress = 0.033247 -RE_557 = 3.1587821513E-05 + progress = 0.001266 -RE_558 = 3.1619922541E-05 - progress =-0.001016 -RE_559 = 3.1672284927E-05 - progress =-0.001656 -RE_560 = 3.1695344728E-05 - progress =-0.000728 -RE_561 = 3.1850298045E-05 - progress =-0.004889 -RE_562 = 3.1122507035E-05 + progress = 0.022850 -RE_563 = 2.9830232526E-05 + progress = 0.041522 -RE_564 = 2.8708556621E-05 + progress = 0.037602 -RE_565 = 2.8595306736E-05 + progress = 0.003945 -RE_566 = 2.7307975600E-05 + progress = 0.045019 -RE_567 = 2.6468812673E-05 + progress = 0.030730 -RE_568 = 2.6322207637E-05 + progress = 0.005539 -RE_569 = 2.6048944314E-05 + progress = 0.010381 -RE_570 = 2.6304705320E-05 - progress =-0.009818 -RE_571 = 2.6459579657E-05 - progress =-0.005888 -RE_572 = 2.6094720952E-05 -+ progress = 0.013789 -RE_573 = 2.5849179399E-05 + progress = 0.009410 -RE_574 = 2.5745862474E-05 + progress = 0.003997 -RE_575 = 2.5533427231E-05 + progress = 0.008251 -RE_576 = 2.5580356715E-05 - progress =-0.001838 -RE_577 = 2.5518181259E-05 + progress = 0.002431 -RE_578 = 2.5640867414E-05 - progress =-0.004808 -RE_579 = 2.5565501981E-05 -+ progress = 0.002939 -RE_580 = 2.5661297546E-05 - progress =-0.003747 -RE_581 = 2.5749301848E-05 - progress =-0.003429 -RE_582 = 2.5750625777E-05 - progress =-0.000051 -RE_583 = 2.5826750521E-05 - progress =-0.002956 -RE_584 = 2.4988412632E-05 + progress = 0.032460 -RE_585 = 2.4214364641E-05 + progress = 0.030976 -RE_586 = 2.4183509115E-05 + progress = 0.001274 -RE_587 = 2.3510988935E-05 + progress = 0.027809 -RE_588 = 2.2926542104E-05 + progress = 0.024858 -RE_589 = 2.2782727816E-05 + progress = 0.006273 -RE_590 = 2.1870896079E-05 + progress = 0.040023 -RE_591 = 2.1964746535E-05 - progress =-0.004291 -RE_592 = 2.1848609130E-05 + progress = 0.005287 -RE_593 = 2.1980746142E-05 - progress =-0.006048 -RE_594 = 2.1443978016E-05 + progress = 0.024420 -RE_595 = 2.1029193192E-05 + progress = 0.019343 -RE_596 = 2.1074116506E-05 - progress =-0.002136 -RE_597 = 2.1486517465E-05 - progress =-0.019569 -RE_598 = 2.1728370089E-05 - progress =-0.011256 -RE_599 = 2.2093299022E-05 - progress =-0.016795 -RE_600 = 2.2606231808E-05 - progress =-0.023217 -RE_601 = 2.2806729957E-05 - progress =-0.008869 -RE_602 = 2.3023439509E-05 - progress =-0.009502 -RE_603 = 2.3449654441E-05 - progress =-0.018512 -RE_604 = 2.3251166668E-05 -+ progress = 0.008464 -RE_605 = 2.3480860811E-05 - progress =-0.009879 -RE_606 = 2.3274201829E-05 -+ progress = 0.008801 -RE_607 = 2.2896881750E-05 -+ progress = 0.016212 -RE_608 = 2.2882694016E-05 -+ progress = 0.000620 -RE_609 = 2.2515191632E-05 -+ progress = 0.016060 -RE_610 = 2.2607306156E-05 - progress =-0.004091 -RE_611 = 2.2043635020E-05 -+ progress = 0.024933 -RE_612 = 2.1426136305E-05 -+ progress = 0.028013 -RE_613 = 2.0485027194E-05 + progress = 0.043923 -RE_614 = 1.9476854237E-05 + progress = 0.049215 -RE_615 = 1.9239636483E-05 + progress = 0.012179 -RE_616 = 1.8859571754E-05 + progress = 0.019754 -RE_617 = 1.8724401936E-05 + progress = 0.007167 -RE_618 = 1.8377458230E-05 + progress = 0.018529 -RE_619 = 1.8067442166E-05 + progress = 0.016869 -RE_620 = 1.7868162060E-05 + progress = 0.011030 -RE_621 = 1.7302716120E-05 + progress = 0.031645 -RE_622 = 1.6701098064E-05 + progress = 0.034770 -RE_623 = 1.6386158983E-05 + progress = 0.018857 -RE_624 = 1.5154506557E-05 + progress = 0.075164 -RE_625 = 1.4251714803E-05 + progress = 0.059572 -RE_626 = 1.4102139191E-05 + progress = 0.010495 -RE_627 = 1.4227708787E-05 - progress =-0.008904 -RE_628 = 1.4284658047E-05 - progress =-0.004003 -RE_629 = 1.4246146979E-05 -+ progress = 0.002696 -RE_630 = 1.4169689073E-05 -+ progress = 0.005367 -RE_631 = 1.4082013388E-05 + progress = 0.006188 -RE_632 = 1.3621243246E-05 + progress = 0.032720 -RE_633 = 1.3346286395E-05 + progress = 0.020186 -RE_634 = 1.3081733529E-05 + progress = 0.019822 -RE_635 = 1.2895012794E-05 + progress = 0.014273 -RE_636 = 1.2859929554E-05 + progress = 0.002721 -RE_637 = 1.2765556887E-05 + progress = 0.007339 -RE_638 = 1.2589229581E-05 + progress = 0.013813 -RE_639 = 1.2123115291E-05 + progress = 0.037025 -RE_640 = 1.1905519704E-05 + progress = 0.017949 -RE_641 = 1.1749564776E-05 + progress = 0.013099 -RE_642 = 1.1672809975E-05 + progress = 0.006533 -RE_643 = 1.1454287644E-05 + progress = 0.018721 -RE_644 = 1.1276181885E-05 + progress = 0.015549 -RE_645 = 1.1001018160E-05 + progress = 0.024402 -RE_646 = 1.0702374790E-05 + progress = 0.027147 -RE_647 = 1.0686093054E-05 + progress = 0.001521 -RE_648 = 1.0685188608E-05 + progress = 0.000085 -RE_649 = 1.0692816223E-05 - progress =-0.000714 -RE_650 = 1.0742625677E-05 - progress =-0.004658 -RE_651 = 1.0667341985E-05 + progress = 0.007008 -RE_652 = 1.0578753468E-05 + progress = 0.008305 -RE_653 = 1.0490751974E-05 + progress = 0.008319 -RE_654 = 1.0491018149E-05 - progress =-0.000025 -RE_655 = 1.0502291616E-05 - progress =-0.001075 -RE_656 = 1.0567319785E-05 - progress =-0.006192 -RE_657 = 1.0518360661E-05 -+ progress = 0.004633 -RE_658 = 1.0491650532E-05 -+ progress = 0.002539 -RE_659 = 1.0474250752E-05 + progress = 0.001658 -RE_660 = 1.0452263591E-05 + progress = 0.002099 -RE_661 = 1.0362883291E-05 + progress = 0.008551 -RE_662 = 1.0024390134E-05 + progress = 0.032664 -RE_663 = 9.6394951515E-06 + progress = 0.038396 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 663 -Total number of matrix-vector products: 663 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 1.6082 ---Everything below is processor times-- -Total time: 1.5979 - Initialization time: 0.0354 - init interaction: 0.0000 - init Dmatrix: 0.0075 - FFT setup: 0.0272 - make particle: 0.0001 - Internal fields: 1.5617 - one solution: 1.5617 - matvec products: 1.5141 - incident beam: 0.0010 - init solver: 0.0041 - one iteration: 0.0023 - matvec products: 0.0023 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.37/CrossSec-Y deleted file mode 100644 index d4f3d769..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.37/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.418869687e-24 -Qext = 7.854188631e-29 -Cabs = 1.110973453e-24 -Qabs = 6.14982133e-29 -Cenh = 1.4188696869E-24 -Crad = 3.0789623375E-25 - -EELS and Cathodoluminescence - -Peels = 3.0317781240E-03 -Pcl = 6.5789908303E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.37/log deleted file mode 100644 index c1a418b3..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.37/log +++ /dev/null @@ -1,469 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.37 -grid 13 -lambda 367.9056333044844 -m 0.07 1.66 ' -lambda: 367.9056333 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 0.07+1.66i -Dipoles/lambda: 31.8852 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.295057603 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:1704.143877+414.0312817i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.0290943451E-01 + progress = 0.097091 -RE_002 = 7.9955412264E-01 + progress = 0.114469 -RE_003 = 7.9667370732E-01 + progress = 0.003603 -RE_004 = 8.0203996181E-01 - progress =-0.006736 -RE_005 = 7.9650096959E-01 + progress = 0.006906 -RE_006 = 7.6222895912E-01 + progress = 0.043028 -RE_007 = 7.6465712482E-01 - progress =-0.003186 -RE_008 = 7.5833447875E-01 + progress = 0.008269 -RE_009 = 7.3556212801E-01 + progress = 0.030029 -RE_010 = 6.7188738379E-01 + progress = 0.086566 -RE_011 = 6.4720579595E-01 + progress = 0.036735 -RE_012 = 6.1006090070E-01 + progress = 0.057393 -RE_013 = 6.1055683670E-01 - progress =-0.000813 -RE_014 = 6.0607275890E-01 + progress = 0.007344 -RE_015 = 6.0775674263E-01 - progress =-0.002779 -RE_016 = 5.8697581587E-01 + progress = 0.034193 -RE_017 = 5.3573705731E-01 + progress = 0.087293 -RE_018 = 5.1677210971E-01 + progress = 0.035400 -RE_019 = 4.9323443238E-01 + progress = 0.045547 -RE_020 = 4.8284011995E-01 + progress = 0.021074 -RE_021 = 4.8369556241E-01 - progress =-0.001772 -RE_022 = 4.8490094853E-01 - progress =-0.002492 -RE_023 = 4.7076909077E-01 + progress = 0.029144 -RE_024 = 4.5709314632E-01 + progress = 0.029050 -RE_025 = 3.9237139547E-01 + progress = 0.141594 -RE_026 = 3.5379186165E-01 + progress = 0.098324 -RE_027 = 3.5414389015E-01 - progress =-0.000995 -RE_028 = 3.5780825692E-01 - progress =-0.010347 -RE_029 = 3.6254346869E-01 - progress =-0.013234 -RE_030 = 3.6136552391E-01 -+ progress = 0.003249 -RE_031 = 3.6159097258E-01 - progress =-0.000624 -RE_032 = 3.4716112640E-01 + progress = 0.039907 -RE_033 = 3.3405910285E-01 + progress = 0.037740 -RE_034 = 3.3388271030E-01 + progress = 0.000528 -RE_035 = 3.3340194100E-01 + progress = 0.001440 -RE_036 = 3.2096116105E-01 + progress = 0.037315 -RE_037 = 3.1653750375E-01 + progress = 0.013783 -RE_038 = 3.0189538114E-01 + progress = 0.046257 -RE_039 = 2.9291928220E-01 + progress = 0.029732 -RE_040 = 2.9227154325E-01 + progress = 0.002211 -RE_041 = 2.8993456728E-01 + progress = 0.007996 -RE_042 = 2.8670852488E-01 + progress = 0.011127 -RE_043 = 2.8559323298E-01 + progress = 0.003890 -RE_044 = 2.8271815428E-01 + progress = 0.010067 -RE_045 = 2.6138641292E-01 + progress = 0.075452 -RE_046 = 2.4900754683E-01 + progress = 0.047358 -RE_047 = 2.4589815018E-01 + progress = 0.012487 -RE_048 = 2.4296543282E-01 + progress = 0.011927 -RE_049 = 2.4125624479E-01 + progress = 0.007035 -RE_050 = 2.3887828149E-01 + progress = 0.009857 -RE_051 = 2.3808614528E-01 + progress = 0.003316 -RE_052 = 2.3624004669E-01 + progress = 0.007754 -RE_053 = 2.3535994742E-01 + progress = 0.003725 -RE_054 = 2.2727731265E-01 + progress = 0.034342 -RE_055 = 2.2529728277E-01 + progress = 0.008712 -RE_056 = 2.1919420995E-01 + progress = 0.027089 -RE_057 = 2.1836954106E-01 + progress = 0.003762 -RE_058 = 1.9083502465E-01 + progress = 0.126091 -RE_059 = 1.6714706348E-01 + progress = 0.124128 -RE_060 = 1.6469085366E-01 + progress = 0.014695 -RE_061 = 1.5606575678E-01 + progress = 0.052371 -RE_062 = 1.4504781921E-01 + progress = 0.070598 -RE_063 = 1.4501654656E-01 + progress = 0.000216 -RE_064 = 1.4404692954E-01 + progress = 0.006686 -RE_065 = 1.4272165169E-01 + progress = 0.009200 -RE_066 = 1.3992685482E-01 + progress = 0.019582 -RE_067 = 1.3766527815E-01 + progress = 0.016163 -RE_068 = 1.3678485331E-01 + progress = 0.006395 -RE_069 = 1.3750487335E-01 - progress =-0.005264 -RE_070 = 1.3832740318E-01 - progress =-0.005982 -RE_071 = 1.3501491103E-01 + progress = 0.023947 -RE_072 = 1.3666670718E-01 - progress =-0.012234 -RE_073 = 1.3484982459E-01 + progress = 0.013294 -RE_074 = 1.1533814043E-01 + progress = 0.144692 -RE_075 = 1.1364268903E-01 + progress = 0.014700 -RE_076 = 1.1339351613E-01 + progress = 0.002193 -RE_077 = 1.1346969170E-01 - progress =-0.000672 -RE_078 = 1.1219281466E-01 + progress = 0.011253 -RE_079 = 1.0484542350E-01 + progress = 0.065489 -RE_080 = 1.0104786243E-01 + progress = 0.036221 -RE_081 = 1.0086720422E-01 + progress = 0.001788 -RE_082 = 9.6085053344E-02 + progress = 0.047410 -RE_083 = 9.3211392004E-02 + progress = 0.029907 -RE_084 = 8.8382919661E-02 + progress = 0.051801 -RE_085 = 8.6580087237E-02 + progress = 0.020398 -RE_086 = 7.8620493557E-02 + progress = 0.091933 -RE_087 = 7.4453793690E-02 + progress = 0.052998 -RE_088 = 7.2625363728E-02 + progress = 0.024558 -RE_089 = 6.1379872490E-02 + progress = 0.154842 -RE_090 = 6.0761946754E-02 + progress = 0.010067 -RE_091 = 5.6373071960E-02 + progress = 0.072231 -RE_092 = 5.5912964979E-02 + progress = 0.008162 -RE_093 = 5.5412674919E-02 + progress = 0.008948 -RE_094 = 5.4987844971E-02 + progress = 0.007667 -RE_095 = 5.3275088401E-02 + progress = 0.031148 -RE_096 = 5.2198485941E-02 + progress = 0.020208 -RE_097 = 5.1947741017E-02 + progress = 0.004804 -RE_098 = 5.2024517661E-02 - progress =-0.001478 -RE_099 = 5.1716290889E-02 + progress = 0.005925 -RE_100 = 5.1615385832E-02 + progress = 0.001951 -RE_101 = 5.0757340481E-02 + progress = 0.016624 -RE_102 = 5.0282131450E-02 + progress = 0.009362 -RE_103 = 4.9143233380E-02 + progress = 0.022650 -RE_104 = 4.8608231341E-02 + progress = 0.010887 -RE_105 = 4.8186537479E-02 + progress = 0.008675 -RE_106 = 4.6003487261E-02 + progress = 0.045304 -RE_107 = 4.4939277878E-02 + progress = 0.023133 -RE_108 = 3.9671934676E-02 + progress = 0.117210 -RE_109 = 3.9446521368E-02 + progress = 0.005682 -RE_110 = 3.7794834566E-02 + progress = 0.041872 -RE_111 = 3.0321658109E-02 + progress = 0.197730 -RE_112 = 2.9093696647E-02 + progress = 0.040498 -RE_113 = 2.7764318194E-02 + progress = 0.045693 -RE_114 = 2.5394308235E-02 + progress = 0.085362 -RE_115 = 2.4307303614E-02 + progress = 0.042805 -RE_116 = 2.4022253004E-02 + progress = 0.011727 -RE_117 = 2.3806723793E-02 + progress = 0.008972 -RE_118 = 2.3127204131E-02 + progress = 0.028543 -RE_119 = 2.2957802823E-02 + progress = 0.007325 -RE_120 = 2.2564034485E-02 + progress = 0.017152 -RE_121 = 2.2340474997E-02 + progress = 0.009908 -RE_122 = 2.2078571291E-02 + progress = 0.011723 -RE_123 = 2.1965653652E-02 + progress = 0.005114 -RE_124 = 2.1887660928E-02 + progress = 0.003551 -RE_125 = 2.0476112263E-02 + progress = 0.064491 -RE_126 = 1.9925989637E-02 + progress = 0.026867 -RE_127 = 1.9352345356E-02 + progress = 0.028789 -RE_128 = 1.8670630176E-02 + progress = 0.035226 -RE_129 = 1.8080348448E-02 + progress = 0.031616 -RE_130 = 1.6808798426E-02 + progress = 0.070328 -RE_131 = 1.5529566512E-02 + progress = 0.076105 -RE_132 = 1.4717573422E-02 + progress = 0.052287 -RE_133 = 1.4505018114E-02 + progress = 0.014442 -RE_134 = 1.4131337367E-02 + progress = 0.025762 -RE_135 = 1.4095943793E-02 + progress = 0.002505 -RE_136 = 1.4152446834E-02 - progress =-0.004008 -RE_137 = 1.3828320298E-02 + progress = 0.022903 -RE_138 = 1.3857456584E-02 - progress =-0.002107 -RE_139 = 1.3492874956E-02 + progress = 0.026309 -RE_140 = 1.2838030994E-02 + progress = 0.048533 -RE_141 = 1.2506455752E-02 + progress = 0.025828 -RE_142 = 1.1959136377E-02 + progress = 0.043763 -RE_143 = 1.1963102700E-02 - progress =-0.000332 -RE_144 = 1.1930706886E-02 + progress = 0.002708 -RE_145 = 1.1237615341E-02 + progress = 0.058093 -RE_146 = 1.0966395955E-02 + progress = 0.024135 -RE_147 = 1.0514580379E-02 + progress = 0.041200 -RE_148 = 1.0590134154E-02 - progress =-0.007186 -RE_149 = 9.7203538500E-03 + progress = 0.082131 -RE_150 = 8.9606556040E-03 + progress = 0.078155 -RE_151 = 8.6149796768E-03 + progress = 0.038577 -RE_152 = 8.3007054220E-03 + progress = 0.036480 -RE_153 = 8.3819702315E-03 - progress =-0.009790 -RE_154 = 8.2088423948E-03 + progress = 0.020655 -RE_155 = 8.1607337342E-03 + progress = 0.005861 -RE_156 = 8.1908414859E-03 - progress =-0.003689 -RE_157 = 7.8210005878E-03 + progress = 0.045153 -RE_158 = 7.7797033664E-03 + progress = 0.005280 -RE_159 = 7.7790080481E-03 + progress = 0.000089 -RE_160 = 7.4468957510E-03 + progress = 0.042693 -RE_161 = 7.4134588684E-03 + progress = 0.004490 -RE_162 = 6.9791408878E-03 + progress = 0.058585 -RE_163 = 6.8484453308E-03 + progress = 0.018727 -RE_164 = 6.8140259740E-03 + progress = 0.005026 -RE_165 = 6.8236304012E-03 - progress =-0.001410 -RE_166 = 6.7502646796E-03 + progress = 0.010752 -RE_167 = 6.3274823493E-03 + progress = 0.062632 -RE_168 = 6.2746012550E-03 + progress = 0.008357 -RE_169 = 5.6133583641E-03 + progress = 0.105384 -RE_170 = 5.3208661355E-03 + progress = 0.052106 -RE_171 = 5.2557850084E-03 + progress = 0.012231 -RE_172 = 5.2620428519E-03 - progress =-0.001191 -RE_173 = 5.0278378781E-03 + progress = 0.044508 -RE_174 = 4.9375617317E-03 + progress = 0.017955 -RE_175 = 4.8662395179E-03 + progress = 0.014445 -RE_176 = 4.8005712273E-03 + progress = 0.013495 -RE_177 = 4.7895772520E-03 + progress = 0.002290 -RE_178 = 4.8350070160E-03 - progress =-0.009485 -RE_179 = 4.7909415971E-03 -+ progress = 0.009114 -RE_180 = 4.8115887524E-03 - progress =-0.004310 -RE_181 = 4.7193691959E-03 + progress = 0.019166 -RE_182 = 4.5608206073E-03 + progress = 0.033595 -RE_183 = 4.4419590577E-03 + progress = 0.026061 -RE_184 = 4.2949359291E-03 + progress = 0.033099 -RE_185 = 4.2501343960E-03 + progress = 0.010431 -RE_186 = 4.2245338640E-03 + progress = 0.006023 -RE_187 = 4.2197703495E-03 + progress = 0.001128 -RE_188 = 4.1594673874E-03 + progress = 0.014291 -RE_189 = 4.0719949497E-03 + progress = 0.021030 -RE_190 = 3.9848442027E-03 + progress = 0.021402 -RE_191 = 3.9251658822E-03 + progress = 0.014976 -RE_192 = 3.9047683346E-03 + progress = 0.005197 -RE_193 = 3.8876112553E-03 + progress = 0.004394 -RE_194 = 3.8745339767E-03 + progress = 0.003364 -RE_195 = 3.8578317422E-03 + progress = 0.004311 -RE_196 = 3.8539438386E-03 + progress = 0.001008 -RE_197 = 3.8224818757E-03 + progress = 0.008164 -RE_198 = 3.7936693277E-03 + progress = 0.007538 -RE_199 = 3.7601148263E-03 + progress = 0.008845 -RE_200 = 3.7269626416E-03 + progress = 0.008817 -RE_201 = 3.6948697104E-03 + progress = 0.008611 -RE_202 = 3.6747689704E-03 + progress = 0.005440 -RE_203 = 3.6450414233E-03 + progress = 0.008090 -RE_204 = 3.6423719181E-03 + progress = 0.000732 -RE_205 = 3.6381395484E-03 + progress = 0.001162 -RE_206 = 3.6355813115E-03 + progress = 0.000703 -RE_207 = 3.6361185825E-03 - progress =-0.000148 -RE_208 = 3.6094151221E-03 + progress = 0.007344 -RE_209 = 3.5214782097E-03 + progress = 0.024363 -RE_210 = 3.4950907064E-03 + progress = 0.007493 -RE_211 = 3.4440635706E-03 + progress = 0.014600 -RE_212 = 3.1632937313E-03 + progress = 0.081523 -RE_213 = 3.1355684708E-03 + progress = 0.008765 -RE_214 = 3.1251580393E-03 + progress = 0.003320 -RE_215 = 3.0664417198E-03 + progress = 0.018788 -RE_216 = 3.0291545222E-03 + progress = 0.012160 -RE_217 = 2.7308723280E-03 + progress = 0.098470 -RE_218 = 2.6720974493E-03 + progress = 0.021522 -RE_219 = 2.6467840367E-03 + progress = 0.009473 -RE_220 = 2.6356765030E-03 + progress = 0.004197 -RE_221 = 2.3176767405E-03 + progress = 0.120652 -RE_222 = 2.0727784499E-03 + progress = 0.105665 -RE_223 = 1.9338366665E-03 + progress = 0.067032 -RE_224 = 1.8674400492E-03 + progress = 0.034334 -RE_225 = 1.8645349184E-03 + progress = 0.001556 -RE_226 = 1.8744283308E-03 - progress =-0.005306 -RE_227 = 1.8715613097E-03 -+ progress = 0.001530 -RE_228 = 1.8781774805E-03 - progress =-0.003535 -RE_229 = 1.8013811675E-03 + progress = 0.040889 -RE_230 = 1.7794509637E-03 + progress = 0.012174 -RE_231 = 1.7608546110E-03 + progress = 0.010451 -RE_232 = 1.7509553136E-03 + progress = 0.005622 -RE_233 = 1.7559596953E-03 - progress =-0.002858 -RE_234 = 1.7505620823E-03 + progress = 0.003074 -RE_235 = 1.7445016042E-03 + progress = 0.003462 -RE_236 = 1.7477760540E-03 - progress =-0.001877 -RE_237 = 1.7216873484E-03 + progress = 0.014927 -RE_238 = 1.6859280749E-03 + progress = 0.020770 -RE_239 = 1.6654926800E-03 + progress = 0.012121 -RE_240 = 1.6296032602E-03 + progress = 0.021549 -RE_241 = 1.5806238952E-03 + progress = 0.030056 -RE_242 = 1.5777763120E-03 + progress = 0.001802 -RE_243 = 1.5753031543E-03 + progress = 0.001567 -RE_244 = 1.5356670904E-03 + progress = 0.025161 -RE_245 = 1.5003609067E-03 + progress = 0.022991 -RE_246 = 1.3386240955E-03 + progress = 0.107799 -RE_247 = 1.3186900045E-03 + progress = 0.014891 -RE_248 = 1.1905053767E-03 + progress = 0.097206 -RE_249 = 1.1273434517E-03 + progress = 0.053055 -RE_250 = 1.0751018058E-03 + progress = 0.046340 -RE_251 = 1.0802680344E-03 - progress =-0.004805 -RE_252 = 1.0139600400E-03 + progress = 0.061381 -RE_253 = 9.0063907296E-04 + progress = 0.111761 -RE_254 = 7.8684945342E-04 + progress = 0.126343 -RE_255 = 7.6174341117E-04 + progress = 0.031907 -RE_256 = 7.2781138367E-04 + progress = 0.044545 -RE_257 = 7.2385409777E-04 + progress = 0.005437 -RE_258 = 7.1480500098E-04 + progress = 0.012501 -RE_259 = 7.1263949864E-04 + progress = 0.003030 -RE_260 = 6.9527742040E-04 + progress = 0.024363 -RE_261 = 6.7559171309E-04 + progress = 0.028313 -RE_262 = 6.6685879507E-04 + progress = 0.012926 -RE_263 = 6.6408987064E-04 + progress = 0.004152 -RE_264 = 6.6714671123E-04 - progress =-0.004603 -RE_265 = 6.7156614813E-04 - progress =-0.006624 -RE_266 = 6.3390809905E-04 + progress = 0.056075 -RE_267 = 6.1299757936E-04 + progress = 0.032987 -RE_268 = 6.1186987890E-04 + progress = 0.001840 -RE_269 = 5.8537707867E-04 + progress = 0.043298 -RE_270 = 5.6920918628E-04 + progress = 0.027620 -RE_271 = 5.3142028738E-04 + progress = 0.066388 -RE_272 = 5.1456063317E-04 + progress = 0.031726 -RE_273 = 4.5292607391E-04 + progress = 0.119781 -RE_274 = 4.3915196515E-04 + progress = 0.030411 -RE_275 = 3.8805274013E-04 + progress = 0.116359 -RE_276 = 3.6487038120E-04 + progress = 0.059740 -RE_277 = 3.5811483831E-04 + progress = 0.018515 -RE_278 = 3.5847134253E-04 - progress =-0.000996 -RE_279 = 2.9832266075E-04 + progress = 0.167792 -RE_280 = 2.7326181906E-04 + progress = 0.084006 -RE_281 = 2.6328855128E-04 + progress = 0.036497 -RE_282 = 2.4367554889E-04 + progress = 0.074492 -RE_283 = 2.3754836582E-04 + progress = 0.025145 -RE_284 = 2.2722584367E-04 + progress = 0.043454 -RE_285 = 2.1998791361E-04 + progress = 0.031853 -RE_286 = 2.1488060535E-04 + progress = 0.023216 -RE_287 = 2.1121016560E-04 + progress = 0.017081 -RE_288 = 2.0460947945E-04 + progress = 0.031252 -RE_289 = 2.0257045014E-04 + progress = 0.009965 -RE_290 = 2.0134195925E-04 + progress = 0.006065 -RE_291 = 1.8887262129E-04 + progress = 0.061931 -RE_292 = 1.8934350867E-04 - progress =-0.002493 -RE_293 = 1.9016172091E-04 - progress =-0.004321 -RE_294 = 1.7267580134E-04 + progress = 0.091953 -RE_295 = 1.6249127463E-04 + progress = 0.058981 -RE_296 = 1.4566603565E-04 + progress = 0.103545 -RE_297 = 1.3327997256E-04 + progress = 0.085031 -RE_298 = 1.2674466178E-04 + progress = 0.049034 -RE_299 = 1.2058721027E-04 + progress = 0.048582 -RE_300 = 1.1954840445E-04 + progress = 0.008615 -RE_301 = 1.1707252733E-04 + progress = 0.020710 -RE_302 = 1.1723351173E-04 - progress =-0.001375 -RE_303 = 1.1452699076E-04 + progress = 0.023087 -RE_304 = 1.1335297076E-04 + progress = 0.010251 -RE_305 = 1.1178261277E-04 + progress = 0.013854 -RE_306 = 1.1062272408E-04 + progress = 0.010376 -RE_307 = 1.1022301246E-04 + progress = 0.003613 -RE_308 = 1.0880305679E-04 + progress = 0.012883 -RE_309 = 1.0723839443E-04 + progress = 0.014381 -RE_310 = 1.0155312285E-04 + progress = 0.053015 -RE_311 = 1.0047493731E-04 + progress = 0.010617 -RE_312 = 1.0051027942E-04 - progress =-0.000352 -RE_313 = 9.9404997277E-05 + progress = 0.010997 -RE_314 = 9.8647050481E-05 + progress = 0.007625 -RE_315 = 9.8599514205E-05 + progress = 0.000482 -RE_316 = 9.8358591331E-05 + progress = 0.002443 -RE_317 = 9.8276541530E-05 + progress = 0.000834 -RE_318 = 9.7864125850E-05 + progress = 0.004196 -RE_319 = 9.7080451095E-05 + progress = 0.008008 -RE_320 = 9.6139742360E-05 + progress = 0.009690 -RE_321 = 9.6037149124E-05 + progress = 0.001067 -RE_322 = 9.5938626269E-05 + progress = 0.001026 -RE_323 = 9.5555170483E-05 + progress = 0.003997 -RE_324 = 9.5008465113E-05 + progress = 0.005721 -RE_325 = 9.4209442921E-05 + progress = 0.008410 -RE_326 = 9.3290002788E-05 + progress = 0.009760 -RE_327 = 9.2626883609E-05 + progress = 0.007108 -RE_328 = 9.2326981624E-05 + progress = 0.003238 -RE_329 = 8.8173312758E-05 + progress = 0.044989 -RE_330 = 8.2956602531E-05 + progress = 0.059164 -RE_331 = 7.8431316134E-05 + progress = 0.054550 -RE_332 = 6.7660671229E-05 + progress = 0.137326 -RE_333 = 6.2733219099E-05 + progress = 0.072826 -RE_334 = 6.1867836831E-05 + progress = 0.013795 -RE_335 = 6.0817008841E-05 + progress = 0.016985 -RE_336 = 5.9804121247E-05 + progress = 0.016655 -RE_337 = 5.8273017290E-05 + progress = 0.025602 -RE_338 = 5.7388552030E-05 + progress = 0.015178 -RE_339 = 5.7073088036E-05 + progress = 0.005497 -RE_340 = 5.6997959189E-05 + progress = 0.001316 -RE_341 = 5.6555401162E-05 + progress = 0.007764 -RE_342 = 5.5297542713E-05 + progress = 0.022241 -RE_343 = 5.4237700382E-05 + progress = 0.019166 -RE_344 = 5.3961961339E-05 + progress = 0.005084 -RE_345 = 5.3738476913E-05 + progress = 0.004142 -RE_346 = 5.1783873018E-05 + progress = 0.036373 -RE_347 = 5.1642749129E-05 + progress = 0.002725 -RE_348 = 5.1042481684E-05 + progress = 0.011623 -RE_349 = 4.9190021979E-05 + progress = 0.036293 -RE_350 = 4.7122750064E-05 + progress = 0.042026 -RE_351 = 4.7108494389E-05 + progress = 0.000303 -RE_352 = 4.4413315530E-05 + progress = 0.057212 -RE_353 = 3.9588599608E-05 + progress = 0.108632 -RE_354 = 3.6386257695E-05 + progress = 0.080891 -RE_355 = 3.4971237139E-05 + progress = 0.038889 -RE_356 = 3.0099567853E-05 + progress = 0.139305 -RE_357 = 2.6989767257E-05 + progress = 0.103317 -RE_358 = 2.4842175246E-05 + progress = 0.079571 -RE_359 = 2.0461940657E-05 + progress = 0.176323 -RE_360 = 1.8886388899E-05 + progress = 0.076999 -RE_361 = 1.7527569420E-05 + progress = 0.071947 -RE_362 = 1.7558777860E-05 - progress =-0.001781 -RE_363 = 1.6745720920E-05 + progress = 0.046305 -RE_364 = 1.6434110676E-05 + progress = 0.018608 -RE_365 = 1.6406774511E-05 + progress = 0.001663 -RE_366 = 1.6489633881E-05 - progress =-0.005050 -RE_367 = 1.6086532666E-05 + progress = 0.024446 -RE_368 = 1.5906397350E-05 + progress = 0.011198 -RE_369 = 1.5739420130E-05 + progress = 0.010497 -RE_370 = 1.5696162978E-05 + progress = 0.002748 -RE_371 = 1.5716686947E-05 - progress =-0.001308 -RE_372 = 1.5749261868E-05 - progress =-0.002073 -RE_373 = 1.5862002971E-05 - progress =-0.007159 -RE_374 = 1.5983024896E-05 - progress =-0.007630 -RE_375 = 1.6150752681E-05 - progress =-0.010494 -RE_376 = 1.6299563803E-05 - progress =-0.009214 -RE_377 = 1.6411802525E-05 - progress =-0.006886 -RE_378 = 1.6473205783E-05 - progress =-0.003741 -RE_379 = 1.6539408118E-05 - progress =-0.004019 -RE_380 = 1.6551021256E-05 - progress =-0.000702 -RE_381 = 1.6563024545E-05 - progress =-0.000725 -RE_382 = 1.6584562657E-05 - progress =-0.001300 -RE_383 = 1.6545924372E-05 -+ progress = 0.002330 -RE_384 = 1.6532269645E-05 -+ progress = 0.000825 -RE_385 = 1.6573838565E-05 - progress =-0.002514 -RE_386 = 1.6564840258E-05 -+ progress = 0.000543 -RE_387 = 1.6570089040E-05 - progress =-0.000317 -RE_388 = 1.6248879916E-05 -+ progress = 0.019385 -RE_389 = 1.5963540564E-05 -+ progress = 0.017561 -RE_390 = 1.5782738840E-05 -+ progress = 0.011326 -RE_391 = 1.4917390181E-05 + progress = 0.054829 -RE_392 = 1.4899457678E-05 + progress = 0.001202 -RE_393 = 1.3809829306E-05 + progress = 0.073132 -RE_394 = 1.3576289518E-05 + progress = 0.016911 -RE_395 = 1.3117092332E-05 + progress = 0.033823 -RE_396 = 1.3031208964E-05 + progress = 0.006547 -RE_397 = 1.2931882422E-05 + progress = 0.007622 -RE_398 = 1.2613591886E-05 + progress = 0.024613 -RE_399 = 1.2529147753E-05 + progress = 0.006695 -RE_400 = 1.2316892427E-05 + progress = 0.016941 -RE_401 = 1.2303811612E-05 + progress = 0.001062 -RE_402 = 1.1620077331E-05 + progress = 0.055571 -RE_403 = 1.1178640684E-05 + progress = 0.037989 -RE_404 = 1.0900132186E-05 + progress = 0.024914 -RE_405 = 1.0059417602E-05 + progress = 0.077129 -RE_406 = 9.7137587483E-06 + progress = 0.034362 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 406 -Total number of matrix-vector products: 406 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 1.0045 ---Everything below is processor times-- -Total time: 0.9866 - Initialization time: 0.0291 - init interaction: 0.0000 - init Dmatrix: 0.0068 - FFT setup: 0.0216 - make particle: 0.0001 - Internal fields: 0.9567 - one solution: 0.9567 - matvec products: 0.9266 - incident beam: 0.0009 - init solver: 0.0030 - one iteration: 0.0028 - matvec products: 0.0027 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.5/CrossSec-Y deleted file mode 100644 index c7c836dc..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.5/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.486431262e-24 -Qext = 8.228177417e-29 -Cabs = 1.289803396e-24 -Qabs = 7.13973895e-29 -Cenh = 1.4864312616E-24 -Crad = 1.9662786566E-25 - -EELS and Cathodoluminescence - -Peels = 3.0581697741E-03 -Pcl = 4.0454033163E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.5/log deleted file mode 100644 index 18516e47..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.5/log +++ /dev/null @@ -1,290 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.5 -grid 13 -lambda 354.24056692460357 -m 0.1 1.42 ' -lambda: 354.2405669 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 0.1+1.42i -Dipoles/lambda: 30.7008 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.345015315 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:453.9940999+3872.01946i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.6698803024E-01 + progress = 0.033012 -RE_002 = 8.8253647145E-01 + progress = 0.087335 -RE_003 = 9.0259408386E-01 - progress =-0.022727 -RE_004 = 9.1587072600E-01 - progress =-0.014709 -RE_005 = 8.4880369613E-01 + progress = 0.073228 -RE_006 = 7.9295270302E-01 + progress = 0.065800 -RE_007 = 7.4265498415E-01 + progress = 0.063431 -RE_008 = 7.1581748675E-01 + progress = 0.036137 -RE_009 = 6.3742092798E-01 + progress = 0.109520 -RE_010 = 5.5624097305E-01 + progress = 0.127357 -RE_011 = 5.2069487497E-01 + progress = 0.063904 -RE_012 = 4.7452779731E-01 + progress = 0.088664 -RE_013 = 4.7326160314E-01 + progress = 0.002668 -RE_014 = 4.7868943970E-01 - progress =-0.011469 -RE_015 = 4.8116282156E-01 - progress =-0.005167 -RE_016 = 4.7428401518E-01 -+ progress = 0.014296 -RE_017 = 4.5909681591E-01 + progress = 0.032021 -RE_018 = 4.4917512799E-01 + progress = 0.021611 -RE_019 = 4.3581240406E-01 + progress = 0.029749 -RE_020 = 4.3512082295E-01 + progress = 0.001587 -RE_021 = 4.2791137794E-01 + progress = 0.016569 -RE_022 = 4.2634318124E-01 + progress = 0.003665 -RE_023 = 4.0422624699E-01 + progress = 0.051876 -RE_024 = 3.9472900389E-01 + progress = 0.023495 -RE_025 = 3.1975559978E-01 + progress = 0.189936 -RE_026 = 2.9165725915E-01 + progress = 0.087874 -RE_027 = 2.8505668140E-01 + progress = 0.022631 -RE_028 = 2.8528244309E-01 - progress =-0.000792 -RE_029 = 2.6960797242E-01 + progress = 0.054944 -RE_030 = 2.5600400362E-01 + progress = 0.050458 -RE_031 = 2.5271858264E-01 + progress = 0.012833 -RE_032 = 2.2231715159E-01 + progress = 0.120298 -RE_033 = 2.1350290434E-01 + progress = 0.039647 -RE_034 = 2.0619169398E-01 + progress = 0.034244 -RE_035 = 1.9822896457E-01 + progress = 0.038618 -RE_036 = 1.9970955356E-01 - progress =-0.007469 -RE_037 = 2.0139666644E-01 - progress =-0.008448 -RE_038 = 2.0270889993E-01 - progress =-0.006516 -RE_039 = 2.0454407418E-01 - progress =-0.009053 -RE_040 = 2.0695104597E-01 - progress =-0.011767 -RE_041 = 2.0957890847E-01 - progress =-0.012698 -RE_042 = 2.1157987104E-01 - progress =-0.009548 -RE_043 = 2.0659720278E-01 -+ progress = 0.023550 -RE_044 = 1.8688842921E-01 + progress = 0.095397 -RE_045 = 1.7392891734E-01 + progress = 0.069344 -RE_046 = 1.6891411189E-01 + progress = 0.028832 -RE_047 = 1.6234895289E-01 + progress = 0.038867 -RE_048 = 1.6353648163E-01 - progress =-0.007315 -RE_049 = 1.6434334103E-01 - progress =-0.004934 -RE_050 = 1.5300912367E-01 + progress = 0.068967 -RE_051 = 1.4714138616E-01 + progress = 0.038349 -RE_052 = 1.3000169090E-01 + progress = 0.116485 -RE_053 = 1.2876374145E-01 + progress = 0.009523 -RE_054 = 1.0779952335E-01 + progress = 0.162812 -RE_055 = 9.7030558748E-02 + progress = 0.099898 -RE_056 = 7.1921167069E-02 + progress = 0.258778 -RE_057 = 7.0800071904E-02 + progress = 0.015588 -RE_058 = 5.0184071970E-02 + progress = 0.291186 -RE_059 = 4.5666004323E-02 + progress = 0.090030 -RE_060 = 4.5554598595E-02 + progress = 0.002440 -RE_061 = 4.2078621478E-02 + progress = 0.076304 -RE_062 = 4.2218612258E-02 - progress =-0.003327 -RE_063 = 4.1631219868E-02 + progress = 0.013913 -RE_064 = 4.1437648108E-02 + progress = 0.004650 -RE_065 = 4.0066692570E-02 + progress = 0.033085 -RE_066 = 3.8992797788E-02 + progress = 0.026803 -RE_067 = 3.8844678598E-02 + progress = 0.003799 -RE_068 = 3.7758529143E-02 + progress = 0.027961 -RE_069 = 3.7223145063E-02 + progress = 0.014179 -RE_070 = 3.6309428218E-02 + progress = 0.024547 -RE_071 = 3.4741604967E-02 + progress = 0.043180 -RE_072 = 3.4165325085E-02 + progress = 0.016588 -RE_073 = 3.1795117608E-02 + progress = 0.069375 -RE_074 = 2.9859026823E-02 + progress = 0.060893 -RE_075 = 2.9311448848E-02 + progress = 0.018339 -RE_076 = 2.6741901097E-02 + progress = 0.087664 -RE_077 = 2.5898507771E-02 + progress = 0.031538 -RE_078 = 2.1206538188E-02 + progress = 0.181168 -RE_079 = 1.9066419384E-02 + progress = 0.100918 -RE_080 = 1.9139719667E-02 - progress =-0.003844 -RE_081 = 1.8134434943E-02 + progress = 0.052523 -RE_082 = 1.8057647298E-02 + progress = 0.004234 -RE_083 = 1.7857588030E-02 + progress = 0.011079 -RE_084 = 1.6998744488E-02 + progress = 0.048094 -RE_085 = 1.6000737661E-02 + progress = 0.058711 -RE_086 = 1.5166675386E-02 + progress = 0.052126 -RE_087 = 1.4663413810E-02 + progress = 0.033182 -RE_088 = 1.4316758030E-02 + progress = 0.023641 -RE_089 = 1.3350753026E-02 + progress = 0.067474 -RE_090 = 1.3322016511E-02 + progress = 0.002152 -RE_091 = 1.2602657057E-02 + progress = 0.053998 -RE_092 = 1.2458176453E-02 + progress = 0.011464 -RE_093 = 1.2270012657E-02 + progress = 0.015104 -RE_094 = 1.2188017864E-02 + progress = 0.006683 -RE_095 = 1.0969921897E-02 + progress = 0.099942 -RE_096 = 9.6854076409E-03 + progress = 0.117094 -RE_097 = 9.5016880486E-03 + progress = 0.018969 -RE_098 = 8.7316247812E-03 + progress = 0.081045 -RE_099 = 8.6919574471E-03 + progress = 0.004543 -RE_100 = 8.6442544210E-03 + progress = 0.005488 -RE_101 = 8.2287049309E-03 + progress = 0.048072 -RE_102 = 6.9703277296E-03 + progress = 0.152925 -RE_103 = 6.9152295107E-03 + progress = 0.007905 -RE_104 = 6.1573039031E-03 + progress = 0.109602 -RE_105 = 5.7838110124E-03 + progress = 0.060659 -RE_106 = 5.8517924092E-03 - progress =-0.011754 -RE_107 = 5.5775517227E-03 + progress = 0.046864 -RE_108 = 5.4442926107E-03 + progress = 0.023892 -RE_109 = 5.2245403036E-03 + progress = 0.040364 -RE_110 = 4.7523336560E-03 + progress = 0.090382 -RE_111 = 4.7602012651E-03 - progress =-0.001656 -RE_112 = 3.5576560573E-03 + progress = 0.252625 -RE_113 = 3.0755434626E-03 + progress = 0.135514 -RE_114 = 3.0994450070E-03 - progress =-0.007771 -RE_115 = 2.4123910850E-03 + progress = 0.221670 -RE_116 = 2.4569273244E-03 - progress =-0.018461 -RE_117 = 2.1735253640E-03 + progress = 0.115348 -RE_118 = 2.0352453564E-03 + progress = 0.063620 -RE_119 = 1.8909150039E-03 + progress = 0.070915 -RE_120 = 1.8363172030E-03 + progress = 0.028874 -RE_121 = 1.8531305322E-03 - progress =-0.009156 -RE_122 = 1.8215531617E-03 + progress = 0.017040 -RE_123 = 1.7705328102E-03 + progress = 0.028009 -RE_124 = 1.7618394899E-03 + progress = 0.004910 -RE_125 = 1.7618031658E-03 + progress = 0.000021 -RE_126 = 1.7752987665E-03 - progress =-0.007660 -RE_127 = 1.6041398902E-03 + progress = 0.096411 -RE_128 = 1.6411210821E-03 - progress =-0.023054 -RE_129 = 1.5685767344E-03 + progress = 0.044204 -RE_130 = 1.4662067837E-03 + progress = 0.065263 -RE_131 = 1.3676036245E-03 + progress = 0.067251 -RE_132 = 1.1298836963E-03 + progress = 0.173822 -RE_133 = 1.0891733892E-03 + progress = 0.036031 -RE_134 = 8.7274784093E-04 + progress = 0.198706 -RE_135 = 8.7084235458E-04 + progress = 0.002183 -RE_136 = 8.4469459757E-04 + progress = 0.030026 -RE_137 = 8.5210827833E-04 - progress =-0.008777 -RE_138 = 7.0508849516E-04 + progress = 0.172537 -RE_139 = 6.5387499921E-04 + progress = 0.072634 -RE_140 = 6.5720278707E-04 - progress =-0.005089 -RE_141 = 5.7703410945E-04 + progress = 0.121985 -RE_142 = 5.6181951145E-04 + progress = 0.026367 -RE_143 = 5.6330695456E-04 - progress =-0.002648 -RE_144 = 5.3727045354E-04 + progress = 0.046221 -RE_145 = 5.2809354706E-04 + progress = 0.017081 -RE_146 = 4.4841937647E-04 + progress = 0.150871 -RE_147 = 4.5379875822E-04 - progress =-0.011996 -RE_148 = 4.6063199586E-04 - progress =-0.015058 -RE_149 = 4.2996593146E-04 + progress = 0.066574 -RE_150 = 4.4694117970E-04 - progress =-0.039480 -RE_151 = 3.9430193717E-04 + progress = 0.117777 -RE_152 = 3.9407284500E-04 + progress = 0.000581 -RE_153 = 3.9999552405E-04 - progress =-0.015029 -RE_154 = 4.1229001754E-04 - progress =-0.030737 -RE_155 = 3.8586837470E-04 + progress = 0.064085 -RE_156 = 3.4380342337E-04 + progress = 0.109014 -RE_157 = 3.4182737978E-04 + progress = 0.005748 -RE_158 = 3.2880671264E-04 + progress = 0.038091 -RE_159 = 3.2830112772E-04 + progress = 0.001538 -RE_160 = 3.3241364655E-04 - progress =-0.012527 -RE_161 = 3.3357263160E-04 - progress =-0.003487 -RE_162 = 3.2486939089E-04 + progress = 0.026091 -RE_163 = 2.8448395681E-04 + progress = 0.124313 -RE_164 = 2.6445871397E-04 + progress = 0.070391 -RE_165 = 2.6360530834E-04 + progress = 0.003227 -RE_166 = 2.5010687093E-04 + progress = 0.051207 -RE_167 = 2.3633493374E-04 + progress = 0.055064 -RE_168 = 2.2171204029E-04 + progress = 0.061874 -RE_169 = 2.1488831230E-04 + progress = 0.030777 -RE_170 = 2.0484275571E-04 + progress = 0.046748 -RE_171 = 1.9779319967E-04 + progress = 0.034414 -RE_172 = 1.7705292049E-04 + progress = 0.104858 -RE_173 = 1.6519507387E-04 + progress = 0.066973 -RE_174 = 1.5554851684E-04 + progress = 0.058395 -RE_175 = 1.4747194151E-04 + progress = 0.051923 -RE_176 = 1.3969898395E-04 + progress = 0.052708 -RE_177 = 1.2753881256E-04 + progress = 0.087046 -RE_178 = 1.1435161144E-04 + progress = 0.103398 -RE_179 = 1.0896287065E-04 + progress = 0.047124 -RE_180 = 1.0367453035E-04 + progress = 0.048533 -RE_181 = 1.0229699256E-04 + progress = 0.013287 -RE_182 = 1.0244494071E-04 - progress =-0.001446 -RE_183 = 1.0096426070E-04 + progress = 0.014453 -RE_184 = 1.0007146264E-04 + progress = 0.008843 -RE_185 = 7.8307367181E-05 + progress = 0.217486 -RE_186 = 7.3044371584E-05 + progress = 0.067209 -RE_187 = 7.0036052513E-05 + progress = 0.041185 -RE_188 = 6.8592509846E-05 + progress = 0.020611 -RE_189 = 6.7107765043E-05 + progress = 0.021646 -RE_190 = 6.4767105652E-05 + progress = 0.034879 -RE_191 = 5.8581371234E-05 + progress = 0.095507 -RE_192 = 5.4268181678E-05 + progress = 0.073627 -RE_193 = 4.9941814301E-05 + progress = 0.079722 -RE_194 = 5.0144477311E-05 - progress =-0.004058 -RE_195 = 5.0637815660E-05 - progress =-0.009838 -RE_196 = 4.4978498183E-05 + progress = 0.111761 -RE_197 = 3.5635856221E-05 + progress = 0.207714 -RE_198 = 3.1172342475E-05 + progress = 0.125253 -RE_199 = 2.8884796880E-05 + progress = 0.073384 -RE_200 = 2.7678087171E-05 + progress = 0.041777 -RE_201 = 2.6080193163E-05 + progress = 0.057731 -RE_202 = 2.6210668812E-05 - progress =-0.005003 -RE_203 = 2.5181074721E-05 + progress = 0.039281 -RE_204 = 2.5155450108E-05 + progress = 0.001018 -RE_205 = 2.4207417509E-05 + progress = 0.037687 -RE_206 = 2.1594930142E-05 + progress = 0.107921 -RE_207 = 1.9571302589E-05 + progress = 0.093708 -RE_208 = 1.8707456017E-05 + progress = 0.044138 -RE_209 = 1.7797942191E-05 + progress = 0.048618 -RE_210 = 1.7620843816E-05 + progress = 0.009950 -RE_211 = 1.7669656580E-05 - progress =-0.002770 -RE_212 = 1.7367469537E-05 + progress = 0.017102 -RE_213 = 1.7579148299E-05 - progress =-0.012188 -RE_214 = 1.7803828431E-05 - progress =-0.012781 -RE_215 = 1.8119439547E-05 - progress =-0.017727 -RE_216 = 1.8167357755E-05 - progress =-0.002645 -RE_217 = 1.8023597272E-05 -+ progress = 0.007913 -RE_218 = 1.7653506604E-05 -+ progress = 0.020534 -RE_219 = 1.7108195939E-05 + progress = 0.030890 -RE_220 = 1.6318580003E-05 + progress = 0.046154 -RE_221 = 1.4853731887E-05 + progress = 0.089766 -RE_222 = 1.4455962536E-05 + progress = 0.026779 -RE_223 = 1.3988855267E-05 + progress = 0.032312 -RE_224 = 1.2149232906E-05 + progress = 0.131506 -RE_225 = 1.1880477423E-05 + progress = 0.022121 -RE_226 = 1.1418827579E-05 + progress = 0.038858 -RE_227 = 8.7626679672E-06 + progress = 0.232612 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 227 -Total number of matrix-vector products: 227 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.6218 ---Everything below is processor times-- -Total time: 0.6099 - Initialization time: 0.0325 - init interaction: 0.0000 - init Dmatrix: 0.0047 - FFT setup: 0.0270 - make particle: 0.0002 - Internal fields: 0.5766 - one solution: 0.5766 - matvec products: 0.5593 - incident beam: 0.0009 - init solver: 0.0031 - one iteration: 0.0029 - matvec products: 0.0028 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.62/CrossSec-Y deleted file mode 100644 index 399efd3d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.62/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.51039455e-24 -Qext = 8.360826797e-29 -Cabs = 1.364752364e-24 -Qabs = 7.554620839e-29 -Cenh = 1.5103945496E-24 -Crad = 1.4564218522E-25 - -EELS and Cathodoluminescence - -Peels = 3.0044615099E-03 -Pcl = 2.8970995680E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.62/log deleted file mode 100644 index 490e3490..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.62/log +++ /dev/null @@ -1,183 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.62 -grid 13 -lambda 342.49778570058356 -m 0.14 1.14 ' -lambda: 342.4977857 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 0.14+1.14i -Dipoles/lambda: 29.6831 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.391130125 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:-910.3336519+566.1681324i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.9892277177E-01 + progress = 0.001077 -RE_002 = 1.0117583347E+00 - progress =-0.012849 -RE_003 = 1.0816133183E+00 - progress =-0.069043 -RE_004 = 1.1335058824E+00 - progress =-0.047977 -RE_005 = 9.9026893486E-01 + progress = 0.126366 -RE_006 = 9.7041431649E-01 + progress = 0.020050 -RE_007 = 8.5503532072E-01 + progress = 0.118897 -RE_008 = 8.4702730794E-01 + progress = 0.009366 -RE_009 = 6.7211192821E-01 + progress = 0.206505 -RE_010 = 5.9514723083E-01 + progress = 0.114512 -RE_011 = 5.3984210506E-01 + progress = 0.092927 -RE_012 = 5.0303322679E-01 + progress = 0.068185 -RE_013 = 4.8118691388E-01 + progress = 0.043429 -RE_014 = 4.6224110843E-01 + progress = 0.039373 -RE_015 = 3.9317984728E-01 + progress = 0.149405 -RE_016 = 3.4451368997E-01 + progress = 0.123776 -RE_017 = 3.2345577563E-01 + progress = 0.061124 -RE_018 = 3.0063351927E-01 + progress = 0.070558 -RE_019 = 2.8754267519E-01 + progress = 0.043544 -RE_020 = 2.6925987141E-01 + progress = 0.063583 -RE_021 = 2.6934568183E-01 - progress =-0.000319 -RE_022 = 2.3136294649E-01 + progress = 0.141019 -RE_023 = 1.9232104036E-01 + progress = 0.168747 -RE_024 = 1.7841501131E-01 + progress = 0.072306 -RE_025 = 1.4978755300E-01 + progress = 0.160454 -RE_026 = 1.4153371786E-01 + progress = 0.055104 -RE_027 = 1.2710309327E-01 + progress = 0.101959 -RE_028 = 1.1684832110E-01 + progress = 0.080681 -RE_029 = 8.6815104952E-02 + progress = 0.257027 -RE_030 = 8.2248894235E-02 + progress = 0.052597 -RE_031 = 8.0988364883E-02 + progress = 0.015326 -RE_032 = 7.7780741691E-02 + progress = 0.039606 -RE_033 = 7.7905262514E-02 - progress =-0.001601 -RE_034 = 7.6591099549E-02 + progress = 0.016869 -RE_035 = 7.6072104175E-02 + progress = 0.006776 -RE_036 = 6.0276394551E-02 + progress = 0.207641 -RE_037 = 5.4595133712E-02 + progress = 0.094253 -RE_038 = 4.7249002735E-02 + progress = 0.134557 -RE_039 = 4.5205257446E-02 + progress = 0.043255 -RE_040 = 4.2595022948E-02 + progress = 0.057742 -RE_041 = 4.1532654484E-02 + progress = 0.024941 -RE_042 = 4.0394827438E-02 + progress = 0.027396 -RE_043 = 3.4916616342E-02 + progress = 0.135617 -RE_044 = 2.9728454670E-02 + progress = 0.148587 -RE_045 = 2.5135954756E-02 + progress = 0.154482 -RE_046 = 2.3600628896E-02 + progress = 0.061081 -RE_047 = 2.2763724471E-02 + progress = 0.035461 -RE_048 = 2.2754758921E-02 + progress = 0.000394 -RE_049 = 2.3013718771E-02 - progress =-0.011380 -RE_050 = 2.2596102973E-02 + progress = 0.018146 -RE_051 = 2.2030755237E-02 + progress = 0.025020 -RE_052 = 1.9937802488E-02 + progress = 0.095001 -RE_053 = 1.7415660390E-02 + progress = 0.126501 -RE_054 = 1.5049457309E-02 + progress = 0.135866 -RE_055 = 1.2599423694E-02 + progress = 0.162799 -RE_056 = 9.8705028567E-03 + progress = 0.216591 -RE_057 = 9.2993639415E-03 + progress = 0.057863 -RE_058 = 8.5565470500E-03 + progress = 0.079878 -RE_059 = 8.5988901395E-03 - progress =-0.004949 -RE_060 = 7.8276965900E-03 + progress = 0.089685 -RE_061 = 7.2157685419E-03 + progress = 0.078175 -RE_062 = 6.8226347156E-03 + progress = 0.054483 -RE_063 = 5.7675422711E-03 + progress = 0.154646 -RE_064 = 5.1074587792E-03 + progress = 0.114448 -RE_065 = 4.9482113339E-03 + progress = 0.031179 -RE_066 = 3.9646394985E-03 + progress = 0.198773 -RE_067 = 3.6083050559E-03 + progress = 0.089878 -RE_068 = 2.6659557463E-03 + progress = 0.261161 -RE_069 = 2.5943480992E-03 + progress = 0.026860 -RE_070 = 2.4897628135E-03 + progress = 0.040313 -RE_071 = 2.6010773876E-03 - progress =-0.044709 -RE_072 = 2.2230397125E-03 + progress = 0.145339 -RE_073 = 2.0489018582E-03 + progress = 0.078333 -RE_074 = 1.9279548399E-03 + progress = 0.059030 -RE_075 = 1.5165513116E-03 + progress = 0.213389 -RE_076 = 1.2633730140E-03 + progress = 0.166943 -RE_077 = 8.9934189437E-04 + progress = 0.288142 -RE_078 = 7.4883588602E-04 + progress = 0.167351 -RE_079 = 7.6493479568E-04 - progress =-0.021499 -RE_080 = 7.8522530376E-04 - progress =-0.026526 -RE_081 = 7.7506618971E-04 -+ progress = 0.012938 -RE_082 = 7.9474759084E-04 - progress =-0.025393 -RE_083 = 6.5057191280E-04 + progress = 0.181411 -RE_084 = 6.5015404074E-04 + progress = 0.000642 -RE_085 = 4.3017790379E-04 + progress = 0.338345 -RE_086 = 3.2629035660E-04 + progress = 0.241499 -RE_087 = 3.3362457627E-04 - progress =-0.022478 -RE_088 = 3.0358323458E-04 + progress = 0.090045 -RE_089 = 2.7007377136E-04 + progress = 0.110380 -RE_090 = 2.6999566944E-04 + progress = 0.000289 -RE_091 = 2.7670535197E-04 - progress =-0.024851 -RE_092 = 1.9308974048E-04 + progress = 0.302183 -RE_093 = 1.4421815862E-04 + progress = 0.253103 -RE_094 = 1.3590745565E-04 + progress = 0.057626 -RE_095 = 1.3147381263E-04 + progress = 0.032623 -RE_096 = 1.2253567200E-04 + progress = 0.067984 -RE_097 = 1.1679549555E-04 + progress = 0.046845 -RE_098 = 1.1500611230E-04 + progress = 0.015321 -RE_099 = 1.0441808697E-04 + progress = 0.092065 -RE_100 = 9.7664308507E-05 + progress = 0.064680 -RE_101 = 8.2403260126E-05 + progress = 0.156260 -RE_102 = 7.6903684224E-05 + progress = 0.066740 -RE_103 = 6.3625617060E-05 + progress = 0.172658 -RE_104 = 5.9719456504E-05 + progress = 0.061393 -RE_105 = 5.7187517728E-05 + progress = 0.042397 -RE_106 = 5.0877911389E-05 + progress = 0.110332 -RE_107 = 4.4828414173E-05 + progress = 0.118902 -RE_108 = 3.8539660754E-05 + progress = 0.140285 -RE_109 = 3.4555722866E-05 + progress = 0.103372 -RE_110 = 3.0922226182E-05 + progress = 0.105149 -RE_111 = 2.6808474516E-05 + progress = 0.133035 -RE_112 = 1.7461801816E-05 + progress = 0.348646 -RE_113 = 1.7570621571E-05 - progress =-0.006232 -RE_114 = 1.7960367424E-05 - progress =-0.022182 -RE_115 = 1.7849004976E-05 -+ progress = 0.006200 -RE_116 = 1.5384016134E-05 + progress = 0.138102 -RE_117 = 1.1342959170E-05 + progress = 0.262679 -RE_118 = 1.1360047070E-05 - progress =-0.001506 -RE_119 = 1.0168341043E-05 + progress = 0.104903 -RE_120 = 9.8714449480E-06 + progress = 0.029198 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 120 -Total number of matrix-vector products: 120 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.3255 ---Everything below is processor times-- -Total time: 0.3127 - Initialization time: 0.0351 - init interaction: 0.0000 - init Dmatrix: 0.0074 - FFT setup: 0.0270 - make particle: 0.0001 - Internal fields: 0.2768 - one solution: 0.2768 - matvec products: 0.2673 - incident beam: 0.0009 - init solver: 0.0029 - one iteration: 0.0027 - matvec products: 0.0026 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.74/CrossSec-Y deleted file mode 100644 index 73e9d8c2..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 6.834917599e-25 -Qext = 3.783485728e-29 -Cabs = 6.179783725e-25 -Qabs = 3.420834734e-29 -Cenh = 6.8349175988E-25 -Crad = 6.5513387376E-26 - -EELS and Cathodoluminescence - -Peels = 1.3159715075E-03 -Pcl = 1.2613722096E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.74/log deleted file mode 100644 index a7b88cb5..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.74/log +++ /dev/null @@ -1,136 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.74 -grid 13 -lambda 331.5085519347894 -m 0.17 0.83 ' -lambda: 331.5085519 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 0.17+0.83i -Dipoles/lambda: 28.7307 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.437244936 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:-419.4481912+165.5683225i -x_0 = E_inc -RE_000 = 7.9648739815E-01 -RE_001 = 7.3080188314E-01 + progress = 0.082469 -RE_002 = 6.1602389048E-01 + progress = 0.157058 -RE_003 = 5.1937837823E-01 + progress = 0.156886 -RE_004 = 5.0208085492E-01 + progress = 0.033304 -RE_005 = 4.7825263290E-01 + progress = 0.047459 -RE_006 = 4.0213523914E-01 + progress = 0.159157 -RE_007 = 3.8450598246E-01 + progress = 0.043839 -RE_008 = 2.4020636442E-01 + progress = 0.375286 -RE_009 = 2.1119480940E-01 + progress = 0.120778 -RE_010 = 2.1740667310E-01 - progress =-0.029413 -RE_011 = 1.8104044648E-01 + progress = 0.167273 -RE_012 = 1.3409850134E-01 + progress = 0.259290 -RE_013 = 1.1726429954E-01 + progress = 0.125536 -RE_014 = 7.6441837389E-02 + progress = 0.348124 -RE_015 = 7.3745006573E-02 + progress = 0.035280 -RE_016 = 7.5229955067E-02 - progress =-0.020136 -RE_017 = 7.8422060335E-02 - progress =-0.042431 -RE_018 = 8.3147930888E-02 - progress =-0.060262 -RE_019 = 6.1878715837E-02 + progress = 0.255800 -RE_020 = 6.2800271005E-02 - progress =-0.014893 -RE_021 = 4.8154972820E-02 + progress = 0.233204 -RE_022 = 3.9882071632E-02 + progress = 0.171797 -RE_023 = 4.0717121908E-02 - progress =-0.020938 -RE_024 = 4.2792503713E-02 - progress =-0.050971 -RE_025 = 2.8380045014E-02 + progress = 0.336799 -RE_026 = 2.7060772433E-02 + progress = 0.046486 -RE_027 = 1.7065869901E-02 + progress = 0.369350 -RE_028 = 1.4724808168E-02 + progress = 0.137178 -RE_029 = 1.1746299367E-02 + progress = 0.202278 -RE_030 = 1.1447646989E-02 + progress = 0.025425 -RE_031 = 9.3273935161E-03 + progress = 0.185213 -RE_032 = 1.0009901112E-02 - progress =-0.073172 -RE_033 = 1.0624423601E-02 - progress =-0.061391 -RE_034 = 4.7439782693E-03 + progress = 0.553484 -RE_035 = 2.9055202715E-03 + progress = 0.387535 -RE_036 = 2.8229506928E-03 + progress = 0.028418 -RE_037 = 2.4218287713E-03 + progress = 0.142093 -RE_038 = 2.5020218667E-03 - progress =-0.033113 -RE_039 = 2.4941250068E-03 -+ progress = 0.003156 -RE_040 = 2.5777898504E-03 - progress =-0.033545 -RE_041 = 2.5212815711E-03 -+ progress = 0.021921 -RE_042 = 1.4269774347E-03 + progress = 0.434027 -RE_043 = 1.0966291913E-03 + progress = 0.231502 -RE_044 = 1.0356043256E-03 + progress = 0.055648 -RE_045 = 1.0053751932E-03 + progress = 0.029190 -RE_046 = 9.9094388662E-04 + progress = 0.014354 -RE_047 = 9.8079129577E-04 + progress = 0.010245 -RE_048 = 8.9074535296E-04 + progress = 0.091809 -RE_049 = 8.7572280166E-04 + progress = 0.016865 -RE_050 = 6.9108945171E-04 + progress = 0.210835 -RE_051 = 6.7982653726E-04 + progress = 0.016297 -RE_052 = 3.6930736926E-04 + progress = 0.456762 -RE_053 = 3.4904972535E-04 + progress = 0.054853 -RE_054 = 2.4040476615E-04 + progress = 0.311259 -RE_055 = 2.0169395038E-04 + progress = 0.161023 -RE_056 = 1.6366427141E-04 + progress = 0.188551 -RE_057 = 1.5753026088E-04 + progress = 0.037479 -RE_058 = 1.5676528472E-04 + progress = 0.004856 -RE_059 = 1.1929309393E-04 + progress = 0.239034 -RE_060 = 6.7876874379E-05 + progress = 0.431008 -RE_061 = 6.5478120702E-05 + progress = 0.035340 -RE_062 = 5.4489485274E-05 + progress = 0.167821 -RE_063 = 5.0684491235E-05 + progress = 0.069830 -RE_064 = 4.8145514666E-05 + progress = 0.050094 -RE_065 = 2.9706162532E-05 + progress = 0.382992 -RE_066 = 3.0952673166E-05 - progress =-0.041961 -RE_067 = 1.6059188696E-05 + progress = 0.481170 -RE_068 = 1.5129852915E-05 + progress = 0.057869 -RE_069 = 1.3071342571E-05 + progress = 0.136056 -RE_070 = 1.2578306136E-05 + progress = 0.037719 -RE_071 = 1.2017830700E-05 + progress = 0.044559 -RE_072 = 1.2646087223E-05 - progress =-0.052277 -RE_073 = 8.5044203629E-06 + progress = 0.327506 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 73 -Total number of matrix-vector products: 74 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.2131 ---Everything below is processor times-- -Total time: 0.2107 - Initialization time: 0.0286 - init interaction: 0.0000 - init Dmatrix: 0.0042 - FFT setup: 0.0238 - make particle: 0.0001 - Internal fields: 0.1816 - one solution: 0.1816 - matvec products: 0.1751 - incident beam: 0.0009 - init solver: 0.0027 - one iteration: 0.0016 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.87/CrossSec-Y deleted file mode 100644 index 5a96024b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.87/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.040757283e-25 -Qext = 1.129666297e-29 -Cabs = 1.973563011e-25 -Qabs = 1.09247074e-29 -Cenh = 2.0407572831E-25 -Crad = 6.7194271942E-27 - -EELS and Cathodoluminescence - -Peels = 3.7972150674E-04 -Pcl = 1.2502765712E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.87/log deleted file mode 100644 index f5fca86d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.87/log +++ /dev/null @@ -1,72 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.87 -grid 13 -lambda 320.3726057457655 -m 0.81 0.39 ' -lambda: 320.3726057 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 0.81+0.39i -Dipoles/lambda: 27.7656 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.487202648 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:-46.34611154+104.2276814i -x_0 = E_inc -RE_000 = 2.0409925373E-01 -RE_001 = 1.3992973459E-01 + progress = 0.314403 -RE_002 = 1.8533541432E-02 + progress = 0.867551 -RE_003 = 7.9269542547E-03 + progress = 0.572291 -RE_004 = 3.1804475695E-03 + progress = 0.598781 -RE_005 = 9.2363169995E-04 + progress = 0.709591 -RE_006 = 1.8774132739E-04 + progress = 0.796736 -RE_007 = 7.2854782449E-05 + progress = 0.611941 -RE_008 = 2.1518053861E-05 + progress = 0.704645 -RE_009 = 4.0384476808E-06 + progress = 0.812323 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 9 -Total number of matrix-vector products: 10 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0588 ---Everything below is processor times-- -Total time: 0.0585 - Initialization time: 0.0353 - init interaction: 0.0000 - init Dmatrix: 0.0073 - FFT setup: 0.0272 - make particle: 0.0001 - Internal fields: 0.0227 - one solution: 0.0227 - matvec products: 0.0210 - incident beam: 0.0010 - init solver: 0.0031 - one iteration: 0.0016 - matvec products: 0.0016 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.99/CrossSec-Y deleted file mode 100644 index ee9b5a6a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.99/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.651507649e-25 -Qext = 1.467748689e-29 -Cabs = 2.531127481e-25 -Qabs = 1.401111946e-29 -Cenh = 2.6515076491E-25 -Crad = 1.2038016850E-26 - -EELS and Cathodoluminescence - -Peels = 4.7852517860E-04 -Pcl = 2.1725353744E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/3.99/log deleted file mode 100644 index a13e2877..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/3.99/log +++ /dev/null @@ -1,74 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/3.99 -grid 13 -lambda 310.737339407547 -m 1.13 0.62 ' -lambda: 310.7373394 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 1.13+0.62i -Dipoles/lambda: 26.9306 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.533317459 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:58.66486635+149.2380732i -x_0 = E_inc -RE_000 = 2.9007143391E-01 -RE_001 = 2.2914846284E-01 + progress = 0.210027 -RE_002 = 4.7418765365E-02 + progress = 0.793065 -RE_003 = 2.6583428547E-02 + progress = 0.439390 -RE_004 = 1.5034735310E-02 + progress = 0.434432 -RE_005 = 4.9910834323E-03 + progress = 0.668030 -RE_006 = 1.3360255668E-03 + progress = 0.732318 -RE_007 = 9.8467690943E-04 + progress = 0.262980 -RE_008 = 2.8279561829E-04 + progress = 0.712804 -RE_009 = 6.1728096052E-05 + progress = 0.781722 -RE_010 = 3.2172270923E-05 + progress = 0.478807 -RE_011 = 8.5519604294E-06 + progress = 0.734182 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 11 -Total number of matrix-vector products: 12 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0598 ---Everything below is processor times-- -Total time: 0.0581 - Initialization time: 0.0346 - init interaction: 0.0000 - init Dmatrix: 0.0073 - FFT setup: 0.0266 - make particle: 0.0001 - Internal fields: 0.0227 - one solution: 0.0227 - matvec products: 0.0211 - incident beam: 0.0007 - init solver: 0.0018 - one iteration: 0.0025 - matvec products: 0.0024 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.12/CrossSec-Y deleted file mode 100644 index 6389f1cd..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.272517079e-25 -Qext = 1.811510012e-29 -Cabs = 3.035677767e-25 -Qabs = 1.680407019e-29 -Cenh = 3.2725170790E-25 -Crad = 2.3683931231E-26 - -EELS and Cathodoluminescence - -Peels = 5.7196507523E-04 -Pcl = 4.1394379866E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.12/log deleted file mode 100644 index a2b8f69d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.12/log +++ /dev/null @@ -1,80 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.12 -grid 13 -lambda 300.9325204456584 -m 1.34 0.96 ' -lambda: 300.9325204 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 1.34+0.96i -Dipoles/lambda: 26.0808 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.58327517 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:154.2249345+190.2407356i -x_0 = E_inc -RE_000 = 4.4784122517E-01 -RE_001 = 4.0320473860E-01 + progress = 0.099670 -RE_002 = 1.4452741949E-01 + progress = 0.641553 -RE_003 = 1.0130520390E-01 + progress = 0.299059 -RE_004 = 7.5564706083E-02 + progress = 0.254089 -RE_005 = 4.8946311624E-02 + progress = 0.352260 -RE_006 = 1.7199584447E-02 + progress = 0.648603 -RE_007 = 1.6028938605E-02 + progress = 0.068062 -RE_008 = 9.1236031572E-03 + progress = 0.430804 -RE_009 = 2.2884468672E-03 + progress = 0.749173 -RE_010 = 1.4017552839E-03 + progress = 0.387464 -RE_011 = 5.8074506315E-04 + progress = 0.585702 -RE_012 = 2.2107065665E-04 + progress = 0.619333 -RE_013 = 1.3776495760E-04 + progress = 0.376828 -RE_014 = 5.1639406819E-05 + progress = 0.625163 -RE_015 = 2.5644031152E-05 + progress = 0.503402 -RE_016 = 1.3872962485E-05 + progress = 0.459018 -RE_017 = 9.2645636413E-06 + progress = 0.332186 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 17 -Total number of matrix-vector products: 18 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0875 ---Everything below is processor times-- -Total time: 0.0856 - Initialization time: 0.0359 - init interaction: 0.0000 - init Dmatrix: 0.0072 - FFT setup: 0.0280 - make particle: 0.0001 - Internal fields: 0.0489 - one solution: 0.0489 - matvec products: 0.0464 - incident beam: 0.0009 - init solver: 0.0033 - one iteration: 0.0029 - matvec products: 0.0028 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.24/CrossSec-Y deleted file mode 100644 index d0927cfe..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.24/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.48750369e-25 -Qext = 1.930516388e-29 -Cabs = 3.194669087e-25 -Qabs = 1.768417062e-29 -Cenh = 3.4875036902E-25 -Crad = 2.9283460294E-26 - -EELS and Cathodoluminescence - -Peels = 5.9228894222E-04 -Pcl = 4.9732620415E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.24/log deleted file mode 100644 index a46dfbc0..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.24/log +++ /dev/null @@ -1,84 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.24 -grid 13 -lambda 292.4155623198378 -m 1.39 1.16 ' -lambda: 292.4155623 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 1.39+1.16i -Dipoles/lambda: 25.3427 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.629389981 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:200.2181926+207.6129491i -x_0 = E_inc -RE_000 = 5.3230600451E-01 -RE_001 = 5.0703051893E-01 + progress = 0.047483 -RE_002 = 2.1851942837E-01 + progress = 0.569021 -RE_003 = 1.5983112216E-01 + progress = 0.268572 -RE_004 = 1.2951374701E-01 + progress = 0.189684 -RE_005 = 9.7176545351E-02 + progress = 0.249682 -RE_006 = 4.2117631893E-02 + progress = 0.566586 -RE_007 = 3.9774827998E-02 + progress = 0.055625 -RE_008 = 2.8775151170E-02 + progress = 0.276549 -RE_009 = 8.5026271496E-03 + progress = 0.704515 -RE_010 = 5.4881136554E-03 + progress = 0.354539 -RE_011 = 2.6847888477E-03 + progress = 0.510799 -RE_012 = 1.3450883525E-03 + progress = 0.498997 -RE_013 = 8.8253029678E-04 + progress = 0.343887 -RE_014 = 3.7291251361E-04 + progress = 0.577451 -RE_015 = 2.0535072571E-04 + progress = 0.449333 -RE_016 = 1.2942497783E-04 + progress = 0.369737 -RE_017 = 8.9591254265E-05 + progress = 0.307775 -RE_018 = 4.9330642914E-05 + progress = 0.449381 -RE_019 = 3.2093333572E-05 + progress = 0.349424 -RE_020 = 1.6608872319E-05 + progress = 0.482482 -RE_021 = 7.8402648614E-06 + progress = 0.527947 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 21 -Total number of matrix-vector products: 22 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0948 ---Everything below is processor times-- -Total time: 0.0921 - Initialization time: 0.0349 - init interaction: 0.0000 - init Dmatrix: 0.0072 - FFT setup: 0.0269 - make particle: 0.0001 - Internal fields: 0.0564 - one solution: 0.0564 - matvec products: 0.0536 - incident beam: 0.0010 - init solver: 0.0029 - one iteration: 0.0029 - matvec products: 0.0029 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.36/CrossSec-Y deleted file mode 100644 index 892f7b3a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.36/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.481083743e-25 -Qext = 1.926962611e-29 -Cabs = 3.172030814e-25 -Qabs = 1.755885589e-29 -Cenh = 3.4810837434E-25 -Crad = 3.0905292969E-26 - -EELS and Cathodoluminescence - -Peels = 5.7492710929E-04 -Pcl = 5.1042411095E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.36/log deleted file mode 100644 index 0d49cb6a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.36/log +++ /dev/null @@ -1,86 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.36 -grid 13 -lambda 284.36742757709 -m 1.41 1.26 ' -lambda: 284.3674276 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 1.41+1.26i -Dipoles/lambda: 24.6452 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.675504792 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:223.1049594+212.6034224i -x_0 = E_inc -RE_000 = 5.7361845148E-01 -RE_001 = 5.6894012687E-01 + progress = 0.008156 -RE_002 = 2.6316745299E-01 + progress = 0.537443 -RE_003 = 1.9400044102E-01 + progress = 0.262825 -RE_004 = 1.6388613609E-01 + progress = 0.155228 -RE_005 = 1.2349547943E-01 + progress = 0.246456 -RE_006 = 6.0698917362E-02 + progress = 0.508493 -RE_007 = 5.6375524407E-02 + progress = 0.071227 -RE_008 = 4.2585269440E-02 + progress = 0.244614 -RE_009 = 1.5201947906E-02 + progress = 0.643023 -RE_010 = 1.0054731116E-02 + progress = 0.338589 -RE_011 = 5.2963451882E-03 + progress = 0.473248 -RE_012 = 3.2348035742E-03 + progress = 0.389239 -RE_013 = 2.0286897711E-03 + progress = 0.372855 -RE_014 = 9.0653452196E-04 + progress = 0.553143 -RE_015 = 5.1963465901E-04 + progress = 0.426790 -RE_016 = 3.4178505482E-04 + progress = 0.342259 -RE_017 = 2.2928594944E-04 + progress = 0.329152 -RE_018 = 1.4499094813E-04 + progress = 0.367641 -RE_019 = 8.7998921580E-05 + progress = 0.393073 -RE_020 = 4.7444167655E-05 + progress = 0.460855 -RE_021 = 2.5886213276E-05 + progress = 0.454386 -RE_022 = 1.5220948308E-05 + progress = 0.412006 -RE_023 = 9.7594289936E-06 + progress = 0.358816 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 23 -Total number of matrix-vector products: 24 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1048 ---Everything below is processor times-- -Total time: 0.1034 - Initialization time: 0.0349 - init interaction: 0.0000 - init Dmatrix: 0.0073 - FFT setup: 0.0267 - make particle: 0.0002 - Internal fields: 0.0677 - one solution: 0.0677 - matvec products: 0.0639 - incident beam: 0.0014 - init solver: 0.0038 - one iteration: 0.0029 - matvec products: 0.0028 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.49/CrossSec-Y deleted file mode 100644 index 2e8e0161..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.49/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.43080613e-25 -Qext = 1.899131312e-29 -Cabs = 3.120774793e-25 -Qabs = 1.72751269e-29 -Cenh = 3.4308061295E-25 -Crad = 3.1003133621E-26 - -EELS and Cathodoluminescence - -Peels = 5.5021780717E-04 -Pcl = 4.9721481052E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.49/log deleted file mode 100644 index 1a839987..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.49/log +++ /dev/null @@ -1,88 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.49 -grid 13 -lambda 276.1340722129426 -m 1.41 1.33 ' -lambda: 276.1340722 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 1.41+1.33i -Dipoles/lambda: 23.9316 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.725462503 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:238.177413+217.2750539i -x_0 = E_inc -RE_000 = 6.0520169204E-01 -RE_001 = 6.2312889633E-01 - progress =-0.029622 -RE_002 = 3.0132618338E-01 + progress = 0.516430 -RE_003 = 2.2143121774E-01 + progress = 0.265144 -RE_004 = 1.9351401594E-01 + progress = 0.126076 -RE_005 = 1.4169817184E-01 + progress = 0.267763 -RE_006 = 7.6368779975E-02 + progress = 0.461046 -RE_007 = 6.8858474007E-02 + progress = 0.098343 -RE_008 = 5.1793547782E-02 + progress = 0.247826 -RE_009 = 2.2853249382E-02 + progress = 0.558763 -RE_010 = 1.5475441456E-02 + progress = 0.322834 -RE_011 = 8.7461372742E-03 + progress = 0.434838 -RE_012 = 6.3116498823E-03 + progress = 0.278350 -RE_013 = 3.5698866499E-03 + progress = 0.434397 -RE_014 = 1.6882298637E-03 + progress = 0.527091 -RE_015 = 1.0082935829E-03 + progress = 0.402751 -RE_016 = 6.8127376777E-04 + progress = 0.324330 -RE_017 = 4.2610292129E-04 + progress = 0.374550 -RE_018 = 2.9555225263E-04 + progress = 0.306383 -RE_019 = 1.5973715402E-04 + progress = 0.459530 -RE_020 = 9.5128396070E-05 + progress = 0.404469 -RE_021 = 5.6969391660E-05 + progress = 0.401132 -RE_022 = 3.8106624460E-05 + progress = 0.331104 -RE_023 = 2.5355910048E-05 + progress = 0.334606 -RE_024 = 1.4699463550E-05 + progress = 0.420275 -RE_025 = 5.6322534742E-06 + progress = 0.616840 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 25 -Total number of matrix-vector products: 26 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1074 ---Everything below is processor times-- -Total time: 0.1059 - Initialization time: 0.0356 - init interaction: 0.0000 - init Dmatrix: 0.0072 - FFT setup: 0.0277 - make particle: 0.0001 - Internal fields: 0.0695 - one solution: 0.0695 - matvec products: 0.0661 - incident beam: 0.0010 - init solver: 0.0029 - one iteration: 0.0027 - matvec products: 0.0026 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.61/CrossSec-Y deleted file mode 100644 index 297ffae4..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.61/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.401889072e-25 -Qext = 1.883124202e-29 -Cabs = 3.100055055e-25 -Qabs = 1.716043227e-29 -Cenh = 3.4018890717E-25 -Crad = 3.0183401723E-26 - -EELS and Cathodoluminescence - -Peels = 5.3137856067E-04 -Pcl = 4.7146782936E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.61/log deleted file mode 100644 index a92aabf0..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.61/log +++ /dev/null @@ -1,89 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.61 -grid 13 -lambda 268.9462004850569 -m 1.38 1.37 ' -lambda: 268.9462005 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 1.38+1.37i -Dipoles/lambda: 23.3087 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.771577314 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:245.5589261+225.9924811i -x_0 = E_inc -RE_000 = 6.3106375002E-01 -RE_001 = 6.7014572638E-01 - progress =-0.061930 -RE_002 = 3.3282461791E-01 + progress = 0.503355 -RE_003 = 2.4215876247E-01 + progress = 0.272413 -RE_004 = 2.1756511249E-01 + progress = 0.101560 -RE_005 = 1.5286593946E-01 + progress = 0.297378 -RE_006 = 8.7485715646E-02 + progress = 0.427696 -RE_007 = 7.6257166113E-02 + progress = 0.128347 -RE_008 = 5.6010808079E-02 + progress = 0.265501 -RE_009 = 2.9616572377E-02 + progress = 0.471235 -RE_010 = 2.0466068787E-02 + progress = 0.308966 -RE_011 = 1.2517142552E-02 + progress = 0.388395 -RE_012 = 1.0079303711E-02 + progress = 0.194760 -RE_013 = 4.9755699769E-03 + progress = 0.506358 -RE_014 = 2.4936680546E-03 + progress = 0.498818 -RE_015 = 1.5729605174E-03 + progress = 0.369218 -RE_016 = 1.1179501400E-03 + progress = 0.289270 -RE_017 = 6.4743746289E-04 + progress = 0.420871 -RE_018 = 4.4653603368E-04 + progress = 0.310302 -RE_019 = 2.2633055472E-04 + progress = 0.493142 -RE_020 = 1.4526815081E-04 + progress = 0.358159 -RE_021 = 9.2112730560E-05 + progress = 0.365912 -RE_022 = 6.5741756602E-05 + progress = 0.286290 -RE_023 = 4.1807755555E-05 + progress = 0.364061 -RE_024 = 2.9419028055E-05 + progress = 0.296326 -RE_025 = 1.0672947072E-05 + progress = 0.637209 -RE_026 = 7.3598658798E-06 + progress = 0.310419 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 26 -Total number of matrix-vector products: 27 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1147 ---Everything below is processor times-- -Total time: 0.1122 - Initialization time: 0.0320 - init interaction: 0.0000 - init Dmatrix: 0.0046 - FFT setup: 0.0267 - make particle: 0.0001 - Internal fields: 0.0795 - one solution: 0.0795 - matvec products: 0.0758 - incident beam: 0.0010 - init solver: 0.0031 - one iteration: 0.0029 - matvec products: 0.0028 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.74/CrossSec-Y deleted file mode 100644 index 6326ca24..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.337867659e-25 -Qext = 1.847684989e-29 -Cabs = 3.05131904e-25 -Qabs = 1.689065284e-29 -Cenh = 3.3378676586E-25 -Crad = 2.8654861885E-26 - -EELS and Cathodoluminescence - -Peels = 5.0707894408E-04 -Pcl = 4.3531615371E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.74/log deleted file mode 100644 index 89c7d320..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.74/log +++ /dev/null @@ -1,91 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.74 -grid 13 -lambda 261.57003886837816 -m 1.35 1.39 ' -lambda: 261.5700389 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 1.35+1.39i -Dipoles/lambda: 22.6694 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.821535026 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:248.9568529+233.8288752i -x_0 = E_inc -RE_000 = 6.5063997036E-01 -RE_001 = 7.1139933923E-01 - progress =-0.093384 -RE_002 = 3.5921030974E-01 + progress = 0.495065 -RE_003 = 2.5842987363E-01 + progress = 0.280561 -RE_004 = 2.3842850612E-01 + progress = 0.077396 -RE_005 = 1.6010419185E-01 + progress = 0.328502 -RE_006 = 9.5771756222E-02 + progress = 0.401816 -RE_007 = 8.0480020282E-02 + progress = 0.159669 -RE_008 = 5.7113995570E-02 + progress = 0.290333 -RE_009 = 3.5364031934E-02 + progress = 0.380817 -RE_010 = 2.4741061904E-02 + progress = 0.300389 -RE_011 = 1.6677705578E-02 + progress = 0.325910 -RE_012 = 1.4548346068E-02 + progress = 0.127677 -RE_013 = 6.0991353142E-03 + progress = 0.580768 -RE_014 = 3.2861250364E-03 + progress = 0.461215 -RE_015 = 2.2711218407E-03 + progress = 0.308875 -RE_016 = 1.7403480401E-03 + progress = 0.233706 -RE_017 = 9.3531785307E-04 + progress = 0.462569 -RE_018 = 5.9177265138E-04 + progress = 0.367303 -RE_019 = 3.0206904294E-04 + progress = 0.489552 -RE_020 = 1.9668024629E-04 + progress = 0.348890 -RE_021 = 1.2724029977E-04 + progress = 0.353060 -RE_022 = 9.0968949865E-05 + progress = 0.285062 -RE_023 = 5.1355424206E-05 + progress = 0.435462 -RE_024 = 3.8408750150E-05 + progress = 0.252099 -RE_025 = 2.3116761458E-05 + progress = 0.398138 -RE_026 = 2.4800304625E-05 - progress =-0.072828 -RE_027 = 1.1229952997E-05 + progress = 0.547185 -RE_028 = 6.7487667293E-06 + progress = 0.399039 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 28 -Total number of matrix-vector products: 29 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1193 ---Everything below is processor times-- -Total time: 0.1163 - Initialization time: 0.0368 - init interaction: 0.0000 - init Dmatrix: 0.0073 - FFT setup: 0.0287 - make particle: 0.0001 - Internal fields: 0.0788 - one solution: 0.0788 - matvec products: 0.0752 - incident beam: 0.0010 - init solver: 0.0028 - one iteration: 0.0026 - matvec products: 0.0025 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.86/CrossSec-Y deleted file mode 100644 index a1e26d66..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.86/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.247065391e-25 -Qext = 1.797421167e-29 -Cabs = 2.978533374e-25 -Qabs = 1.648774597e-29 -Cenh = 3.2470653915E-25 -Crad = 2.6853201795E-26 - -EELS and Cathodoluminescence - -Peels = 4.8110466824E-04 -Pcl = 3.9787313106E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.86/log deleted file mode 100644 index ad8c0703..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.86/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.86 -grid 13 -lambda 255.11151939014658 -m 1.33 1.39 ' -lambda: 255.1115194 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 1.33+1.39i -Dipoles/lambda: 22.1097 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.867649837 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:248.173718+238.663477i -x_0 = E_inc -RE_000 = 6.6009636999E-01 -RE_001 = 7.3788557106E-01 - progress =-0.117845 -RE_002 = 3.7504942961E-01 + progress = 0.491724 -RE_003 = 2.6725356676E-01 + progress = 0.287418 -RE_004 = 2.5218511930E-01 + progress = 0.056383 -RE_005 = 1.6275401848E-01 + progress = 0.354625 -RE_006 = 1.0027006347E-01 + progress = 0.383917 -RE_007 = 8.2313879062E-02 + progress = 0.179078 -RE_008 = 5.6118192210E-02 + progress = 0.318241 -RE_009 = 3.8092117209E-02 + progress = 0.321216 -RE_010 = 2.6338878512E-02 + progress = 0.308548 -RE_011 = 1.8924653001E-02 + progress = 0.281494 -RE_012 = 1.7228141191E-02 + progress = 0.089646 -RE_013 = 6.5051515738E-03 + progress = 0.622411 -RE_014 = 3.7882376857E-03 + progress = 0.417656 -RE_015 = 2.9729886419E-03 + progress = 0.215205 -RE_016 = 2.1478248972E-03 + progress = 0.277554 -RE_017 = 1.1760077068E-03 + progress = 0.452466 -RE_018 = 6.7905568137E-04 + progress = 0.422575 -RE_019 = 3.6670246438E-04 + progress = 0.459982 -RE_020 = 2.2803255679E-04 + progress = 0.378154 -RE_021 = 1.4705070022E-04 + progress = 0.355133 -RE_022 = 1.0009855054E-04 + progress = 0.319292 -RE_023 = 5.3202662070E-05 + progress = 0.468497 -RE_024 = 3.8996266119E-05 + progress = 0.267024 -RE_025 = 2.1170430836E-05 + progress = 0.457116 -RE_026 = 1.7220814341E-05 + progress = 0.186563 -RE_027 = 9.5335707111E-06 + progress = 0.446393 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1207 ---Everything below is processor times-- -Total time: 0.1181 - Initialization time: 0.0373 - init interaction: 0.0000 - init Dmatrix: 0.0093 - FFT setup: 0.0273 - make particle: 0.0001 - Internal fields: 0.0801 - one solution: 0.0801 - matvec products: 0.0765 - incident beam: 0.0010 - init solver: 0.0030 - one iteration: 0.0028 - matvec products: 0.0028 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.98/CrossSec-Y deleted file mode 100644 index 2dca8ea1..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.98/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.159560106e-25 -Qext = 1.748982397e-29 -Cabs = 2.9077298e-25 -Qabs = 1.609581102e-29 -Cenh = 3.1595601063E-25 -Crad = 2.5183030636E-26 - -EELS and Cathodoluminescence - -Peels = 4.5685889424E-04 -Pcl = 3.6413586521E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/4.98/log deleted file mode 100644 index 9421f5b2..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/4.98/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/4.98 -grid 13 -lambda 248.96425386267316 -m 1.31 1.39 ' -lambda: 248.9642539 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 1.31+1.39i -Dipoles/lambda: 21.5769 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.913764648 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:247.3858608+243.6402221i -x_0 = E_inc -RE_000 = 6.6967750759E-01 -RE_001 = 7.6045973687E-01 - progress =-0.135561 -RE_002 = 3.9068962954E-01 + progress = 0.486245 -RE_003 = 2.7639951588E-01 + progress = 0.292534 -RE_004 = 2.6672783485E-01 + progress = 0.034992 -RE_005 = 1.6688563423E-01 + progress = 0.374322 -RE_006 = 1.0636176927E-01 + progress = 0.362667 -RE_007 = 8.6500902468E-02 + progress = 0.186729 -RE_008 = 5.6736803632E-02 + progress = 0.344090 -RE_009 = 4.0490925096E-02 + progress = 0.286338 -RE_010 = 2.7013176403E-02 + progress = 0.332859 -RE_011 = 2.0002621273E-02 + progress = 0.259524 -RE_012 = 1.8062495773E-02 + progress = 0.096994 -RE_013 = 6.8788826198E-03 + progress = 0.619162 -RE_014 = 4.3884408660E-03 + progress = 0.362042 -RE_015 = 3.9793041695E-03 + progress = 0.093231 -RE_016 = 2.2426856201E-03 + progress = 0.436413 -RE_017 = 1.3871700012E-03 + progress = 0.381469 -RE_018 = 7.8258418957E-04 + progress = 0.435841 -RE_019 = 4.5657338741E-04 + progress = 0.416582 -RE_020 = 2.6342024378E-04 + progress = 0.423050 -RE_021 = 1.6991243360E-04 + progress = 0.354976 -RE_022 = 1.0900710190E-04 + progress = 0.358451 -RE_023 = 6.2055754170E-05 + progress = 0.430718 -RE_024 = 4.6353027038E-05 + progress = 0.253042 -RE_025 = 2.2469053219E-05 + progress = 0.515262 -RE_026 = 1.7411437026E-05 + progress = 0.225093 -RE_027 = 8.7216107891E-06 + progress = 0.499087 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1220 ---Everything below is processor times-- -Total time: 0.1161 - Initialization time: 0.0353 - init interaction: 0.0000 - init Dmatrix: 0.0074 - FFT setup: 0.0272 - make particle: 0.0001 - Internal fields: 0.0801 - one solution: 0.0801 - matvec products: 0.0764 - incident beam: 0.0010 - init solver: 0.0029 - one iteration: 0.0027 - matvec products: 0.0026 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/13/5.11/CrossSec-Y deleted file mode 100644 index 499a7b1f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/5.11/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.036908821e-25 -Qext = 1.681088472e-29 -Cabs = 2.80403425e-25 -Qabs = 1.552180171e-29 -Cenh = 3.0369088211E-25 -Crad = 2.3287457063E-26 - -EELS and Cathodoluminescence - -Peels = 4.2795258922E-04 -Pcl = 3.2816024891E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/13/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/13/5.11/log deleted file mode 100644 index 1334ee5b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/13/5.11/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/13/5.11 -grid 13 -lambda 242.63052529082435 -m 1.3 1.38 ' -lambda: 242.6305253 -shape: sphere; diameter:150 -box dimensions: 13x13x13 -refractive index: 1.3+1.38i -Dipoles/lambda: 21.028 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 1189 -Volume-equivalent size parameter: 1.963722359 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 26x26x26 -Memory usage for MatVec matrices: 0.7 MB -Total memory usage: 1.2 MB - -here we go, calc Y - -CoupleConstant:244.4284656+245.7684709i -x_0 = E_inc -RE_000 = 6.7264562583E-01 -RE_001 = 7.6969425477E-01 - progress =-0.144279 -RE_002 = 3.9979702552E-01 + progress = 0.480577 -RE_003 = 2.8149792591E-01 + progress = 0.295898 -RE_004 = 2.7809317584E-01 + progress = 0.012095 -RE_005 = 1.6904300121E-01 + progress = 0.392135 -RE_006 = 1.1183254380E-01 + progress = 0.338437 -RE_007 = 9.0571318230E-02 + progress = 0.190117 -RE_008 = 5.7208829695E-02 + progress = 0.368356 -RE_009 = 4.1726524672E-02 + progress = 0.270628 -RE_010 = 2.6122130175E-02 + progress = 0.373968 -RE_011 = 2.0020216376E-02 + progress = 0.233592 -RE_012 = 1.6807601376E-02 + progress = 0.160469 -RE_013 = 7.0398370613E-03 + progress = 0.581152 -RE_014 = 4.9915753123E-03 + progress = 0.290953 -RE_015 = 4.6040006698E-03 + progress = 0.077646 -RE_016 = 2.0900617549E-03 + progress = 0.546034 -RE_017 = 1.4467767884E-03 + progress = 0.307783 -RE_018 = 8.4705558407E-04 + progress = 0.414522 -RE_019 = 5.2760524420E-04 + progress = 0.377130 -RE_020 = 2.7816071071E-04 + progress = 0.472786 -RE_021 = 1.8047747283E-04 + progress = 0.351176 -RE_022 = 1.1040894608E-04 + progress = 0.388240 -RE_023 = 7.2201375122E-05 + progress = 0.346055 -RE_024 = 4.5764948753E-05 + progress = 0.366149 -RE_025 = 2.3718581053E-05 + progress = 0.481730 -RE_026 = 1.7336006620E-05 + progress = 0.269096 -RE_027 = 8.1375633805E-06 + progress = 0.530598 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1194 ---Everything below is processor times-- -Total time: 0.1173 - Initialization time: 0.0372 - init interaction: 0.0000 - init Dmatrix: 0.0073 - FFT setup: 0.0292 - make particle: 0.0001 - Internal fields: 0.0797 - one solution: 0.0797 - matvec products: 0.0761 - incident beam: 0.0010 - init solver: 0.0029 - one iteration: 0.0028 - matvec products: 0.0028 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.0/CrossSec-Y deleted file mode 100644 index 962a2bbc..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.0/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 6.923277484e-25 -Qext = 3.880066108e-29 -Cabs = 4.408101252e-25 -Qabs = 2.470466381e-29 -Cenh = 6.9232774837E-25 -Crad = 2.5151762318E-25 - -EELS and Cathodoluminescence - -Peels = 1.6617867394E-03 -Pcl = 6.0371500623E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.0/log deleted file mode 100644 index 4977d5b7..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.0/log +++ /dev/null @@ -1,964 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.0 -grid 16 -lambda 413.2806614120375 -m 0.05 2.28 ' -lambda: 413.2806614 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 0.05+2.28i -Dipoles/lambda: 44.0833 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.145766591 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:380.4260971+13.10660408i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 7.2836440805E-01 + progress = 0.271636 -RE_002 = 6.3160053531E-01 + progress = 0.132851 -RE_003 = 6.3850903833E-01 - progress =-0.010938 -RE_004 = 6.1507602287E-01 + progress = 0.036700 -RE_005 = 5.9229251620E-01 + progress = 0.037042 -RE_006 = 5.7442769583E-01 + progress = 0.030162 -RE_007 = 5.4998253808E-01 + progress = 0.042556 -RE_008 = 4.4559444513E-01 + progress = 0.189803 -RE_009 = 4.2640499805E-01 + progress = 0.043065 -RE_010 = 3.7855196438E-01 + progress = 0.112224 -RE_011 = 3.7458245096E-01 + progress = 0.010486 -RE_012 = 3.7437770003E-01 + progress = 0.000547 -RE_013 = 3.6385532164E-01 + progress = 0.028106 -RE_014 = 3.5793714511E-01 + progress = 0.016265 -RE_015 = 3.6274613139E-01 - progress =-0.013435 -RE_016 = 3.6630820482E-01 - progress =-0.009820 -RE_017 = 3.6467121906E-01 -+ progress = 0.004469 -RE_018 = 3.6285696126E-01 -+ progress = 0.004975 -RE_019 = 3.5062715667E-01 + progress = 0.033704 -RE_020 = 3.3923528252E-01 + progress = 0.032490 -RE_021 = 3.3367124492E-01 + progress = 0.016402 -RE_022 = 3.0977450605E-01 + progress = 0.071618 -RE_023 = 2.9993804674E-01 + progress = 0.031754 -RE_024 = 2.8541183120E-01 + progress = 0.048431 -RE_025 = 2.7148233114E-01 + progress = 0.048805 -RE_026 = 2.5995689872E-01 + progress = 0.042454 -RE_027 = 2.5036392225E-01 + progress = 0.036902 -RE_028 = 2.4552006223E-01 + progress = 0.019347 -RE_029 = 2.4396312132E-01 + progress = 0.006341 -RE_030 = 2.4512077426E-01 - progress =-0.004745 -RE_031 = 2.4749078574E-01 - progress =-0.009669 -RE_032 = 2.4970468754E-01 - progress =-0.008945 -RE_033 = 2.4913928783E-01 -+ progress = 0.002264 -RE_034 = 2.5060425354E-01 - progress =-0.005880 -RE_035 = 2.4637845321E-01 -+ progress = 0.016862 -RE_036 = 2.3675340775E-01 + progress = 0.039066 -RE_037 = 2.3519208873E-01 + progress = 0.006595 -RE_038 = 2.2778786523E-01 + progress = 0.031482 -RE_039 = 2.2143219792E-01 + progress = 0.027902 -RE_040 = 2.2187161535E-01 - progress =-0.001984 -RE_041 = 2.2269706415E-01 - progress =-0.003720 -RE_042 = 2.0187402014E-01 + progress = 0.093504 -RE_043 = 1.9041906015E-01 + progress = 0.056743 -RE_044 = 1.8394142543E-01 + progress = 0.034018 -RE_045 = 1.8350656179E-01 + progress = 0.002364 -RE_046 = 1.8387031377E-01 - progress =-0.001982 -RE_047 = 1.8368405401E-01 -+ progress = 0.001013 -RE_048 = 1.8390525213E-01 - progress =-0.001204 -RE_049 = 1.8418542652E-01 - progress =-0.001523 -RE_050 = 1.8470525018E-01 - progress =-0.002822 -RE_051 = 1.8487507498E-01 - progress =-0.000919 -RE_052 = 1.8487294830E-01 -+ progress = 0.000012 -RE_053 = 1.8506804879E-01 - progress =-0.001055 -RE_054 = 1.8499959164E-01 -+ progress = 0.000370 -RE_055 = 1.8513194097E-01 - progress =-0.000715 -RE_056 = 1.8504707761E-01 -+ progress = 0.000458 -RE_057 = 1.8452461730E-01 -+ progress = 0.002823 -RE_058 = 1.8432674191E-01 -+ progress = 0.001072 -RE_059 = 1.8269588911E-01 + progress = 0.008848 -RE_060 = 1.8100982314E-01 + progress = 0.009229 -RE_061 = 1.8090235843E-01 + progress = 0.000594 -RE_062 = 1.8060492449E-01 + progress = 0.001644 -RE_063 = 1.8024042734E-01 + progress = 0.002018 -RE_064 = 1.8066946015E-01 - progress =-0.002380 -RE_065 = 1.8091269774E-01 - progress =-0.001346 -RE_066 = 1.7902717894E-01 + progress = 0.010422 -RE_067 = 1.7727051927E-01 + progress = 0.009812 -RE_068 = 1.7558624220E-01 + progress = 0.009501 -RE_069 = 1.6945534613E-01 + progress = 0.034917 -RE_070 = 1.6175217892E-01 + progress = 0.045458 -RE_071 = 1.5720239589E-01 + progress = 0.028128 -RE_072 = 1.5473714140E-01 + progress = 0.015682 -RE_073 = 1.5450110499E-01 + progress = 0.001525 -RE_074 = 1.5453126407E-01 - progress =-0.000195 -RE_075 = 1.5451301830E-01 -+ progress = 0.000118 -RE_076 = 1.5363170972E-01 + progress = 0.005704 -RE_077 = 1.5276149245E-01 + progress = 0.005664 -RE_078 = 1.5260564579E-01 + progress = 0.001020 -RE_079 = 1.5269733302E-01 - progress =-0.000601 -RE_080 = 1.5280426535E-01 - progress =-0.000700 -RE_081 = 1.5265579786E-01 -+ progress = 0.000972 -RE_082 = 1.5242362027E-01 + progress = 0.001521 -RE_083 = 1.5236908960E-01 + progress = 0.000358 -RE_084 = 1.5234910127E-01 + progress = 0.000131 -RE_085 = 1.5193824195E-01 + progress = 0.002697 -RE_086 = 1.5064419638E-01 + progress = 0.008517 -RE_087 = 1.4946796979E-01 + progress = 0.007808 -RE_088 = 1.4679076494E-01 + progress = 0.017912 -RE_089 = 1.4419856934E-01 + progress = 0.017659 -RE_090 = 1.4183317604E-01 + progress = 0.016404 -RE_091 = 1.3705252400E-01 + progress = 0.033706 -RE_092 = 1.3630787220E-01 + progress = 0.005433 -RE_093 = 1.3237555204E-01 + progress = 0.028849 -RE_094 = 1.3154764752E-01 + progress = 0.006254 -RE_095 = 1.2867665574E-01 + progress = 0.021825 -RE_096 = 1.2635384310E-01 + progress = 0.018052 -RE_097 = 1.2388558934E-01 + progress = 0.019534 -RE_098 = 1.2308803567E-01 + progress = 0.006438 -RE_099 = 1.2245367320E-01 + progress = 0.005154 -RE_100 = 1.1959118286E-01 + progress = 0.023376 -RE_101 = 1.1868527007E-01 + progress = 0.007575 -RE_102 = 1.1690465094E-01 + progress = 0.015003 -RE_103 = 1.1610645194E-01 + progress = 0.006828 -RE_104 = 1.1412779964E-01 + progress = 0.017042 -RE_105 = 1.1379726900E-01 + progress = 0.002896 -RE_106 = 1.1381753761E-01 - progress =-0.000178 -RE_107 = 1.1370106562E-01 + progress = 0.001023 -RE_108 = 1.1165511786E-01 + progress = 0.017994 -RE_109 = 1.1119506325E-01 + progress = 0.004120 -RE_110 = 1.1067963674E-01 + progress = 0.004635 -RE_111 = 1.0907071047E-01 + progress = 0.014537 -RE_112 = 1.0819482870E-01 + progress = 0.008030 -RE_113 = 1.0701150290E-01 + progress = 0.010937 -RE_114 = 1.0696829054E-01 + progress = 0.000404 -RE_115 = 1.0680013648E-01 + progress = 0.001572 -RE_116 = 1.0677088738E-01 + progress = 0.000274 -RE_117 = 1.0677434100E-01 - progress =-0.000032 -RE_118 = 1.0667788298E-01 + progress = 0.000903 -RE_119 = 1.0670646373E-01 - progress =-0.000268 -RE_120 = 1.0671577892E-01 - progress =-0.000087 -RE_121 = 1.0667352657E-01 + progress = 0.000396 -RE_122 = 1.0659689601E-01 + progress = 0.000718 -RE_123 = 1.0642421366E-01 + progress = 0.001620 -RE_124 = 1.0621496224E-01 + progress = 0.001966 -RE_125 = 1.0611429053E-01 + progress = 0.000948 -RE_126 = 1.0604681581E-01 + progress = 0.000636 -RE_127 = 1.0571439065E-01 + progress = 0.003135 -RE_128 = 1.0543032953E-01 + progress = 0.002687 -RE_129 = 1.0536767233E-01 + progress = 0.000594 -RE_130 = 1.0418335209E-01 + progress = 0.011240 -RE_131 = 1.0271616107E-01 + progress = 0.014083 -RE_132 = 1.0141684207E-01 + progress = 0.012650 -RE_133 = 9.8460119907E-02 + progress = 0.029154 -RE_134 = 9.6290569260E-02 + progress = 0.022035 -RE_135 = 9.5143236828E-02 + progress = 0.011915 -RE_136 = 9.3631286904E-02 + progress = 0.015891 -RE_137 = 9.2959727756E-02 + progress = 0.007172 -RE_138 = 9.2640188167E-02 + progress = 0.003437 -RE_139 = 9.0805476805E-02 + progress = 0.019805 -RE_140 = 8.8825431732E-02 + progress = 0.021805 -RE_141 = 8.7902602790E-02 + progress = 0.010389 -RE_142 = 8.7107659075E-02 + progress = 0.009043 -RE_143 = 8.6917951270E-02 + progress = 0.002178 -RE_144 = 8.6894314638E-02 + progress = 0.000272 -RE_145 = 8.6810093942E-02 + progress = 0.000969 -RE_146 = 8.6419184961E-02 + progress = 0.004503 -RE_147 = 8.5526790657E-02 + progress = 0.010326 -RE_148 = 8.4725696939E-02 + progress = 0.009367 -RE_149 = 8.4616234612E-02 + progress = 0.001292 -RE_150 = 8.4210878073E-02 + progress = 0.004791 -RE_151 = 8.3955499055E-02 + progress = 0.003033 -RE_152 = 8.3738368359E-02 + progress = 0.002586 -RE_153 = 8.3752478196E-02 - progress =-0.000168 -RE_154 = 8.3742128892E-02 -+ progress = 0.000124 -RE_155 = 8.3684165059E-02 + progress = 0.000692 -RE_156 = 8.3677571267E-02 + progress = 0.000079 -RE_157 = 8.3134227913E-02 + progress = 0.006493 -RE_158 = 8.2816940001E-02 + progress = 0.003817 -RE_159 = 8.2558368399E-02 + progress = 0.003122 -RE_160 = 8.2402883277E-02 + progress = 0.001883 -RE_161 = 8.0710391064E-02 + progress = 0.020539 -RE_162 = 7.8319363080E-02 + progress = 0.029625 -RE_163 = 7.7002288297E-02 + progress = 0.016817 -RE_164 = 7.6060562160E-02 + progress = 0.012230 -RE_165 = 7.4811781631E-02 + progress = 0.016418 -RE_166 = 7.4342226653E-02 + progress = 0.006276 -RE_167 = 7.3940189456E-02 + progress = 0.005408 -RE_168 = 7.3784000707E-02 + progress = 0.002112 -RE_169 = 7.3526714460E-02 + progress = 0.003487 -RE_170 = 7.3380957876E-02 + progress = 0.001982 -RE_171 = 7.3282249047E-02 + progress = 0.001345 -RE_172 = 7.2635277005E-02 + progress = 0.008828 -RE_173 = 7.2117162877E-02 + progress = 0.007133 -RE_174 = 7.1104021129E-02 + progress = 0.014049 -RE_175 = 7.0759382472E-02 + progress = 0.004847 -RE_176 = 6.9459903296E-02 + progress = 0.018365 -RE_177 = 6.9142289510E-02 + progress = 0.004573 -RE_178 = 6.8950449579E-02 + progress = 0.002775 -RE_179 = 6.8521162732E-02 + progress = 0.006226 -RE_180 = 6.8447130741E-02 + progress = 0.001080 -RE_181 = 6.8376963650E-02 + progress = 0.001025 -RE_182 = 6.8333267406E-02 + progress = 0.000639 -RE_183 = 6.8199047725E-02 + progress = 0.001964 -RE_184 = 6.8051391036E-02 + progress = 0.002165 -RE_185 = 6.7886319332E-02 + progress = 0.002426 -RE_186 = 6.7257901438E-02 + progress = 0.009257 -RE_187 = 6.6627606901E-02 + progress = 0.009371 -RE_188 = 6.5994353149E-02 + progress = 0.009504 -RE_189 = 6.5527717214E-02 + progress = 0.007071 -RE_190 = 6.3504065981E-02 + progress = 0.030882 -RE_191 = 6.0878430086E-02 + progress = 0.041346 -RE_192 = 5.9628299309E-02 + progress = 0.020535 -RE_193 = 5.8784749013E-02 + progress = 0.014147 -RE_194 = 5.8688235564E-02 + progress = 0.001642 -RE_195 = 5.8284128614E-02 + progress = 0.006886 -RE_196 = 5.7923855722E-02 + progress = 0.006181 -RE_197 = 5.7750080072E-02 + progress = 0.003000 -RE_198 = 5.6873493752E-02 + progress = 0.015179 -RE_199 = 5.6560724828E-02 + progress = 0.005499 -RE_200 = 5.4978966553E-02 + progress = 0.027966 -RE_201 = 5.3480357358E-02 + progress = 0.027258 -RE_202 = 5.3033356653E-02 + progress = 0.008358 -RE_203 = 4.8926174635E-02 + progress = 0.077445 -RE_204 = 4.7152411964E-02 + progress = 0.036254 -RE_205 = 4.7294741573E-02 - progress =-0.003019 -RE_206 = 4.6472982462E-02 + progress = 0.017375 -RE_207 = 4.6026025405E-02 + progress = 0.009618 -RE_208 = 4.6331489879E-02 - progress =-0.006637 -RE_209 = 4.6060645087E-02 -+ progress = 0.005846 -RE_210 = 4.5564129700E-02 + progress = 0.010780 -RE_211 = 4.5486609386E-02 + progress = 0.001701 -RE_212 = 4.5690643801E-02 - progress =-0.004486 -RE_213 = 4.5879637358E-02 - progress =-0.004136 -RE_214 = 4.6040977489E-02 - progress =-0.003517 -RE_215 = 4.2840493831E-02 + progress = 0.069514 -RE_216 = 3.4293862570E-02 + progress = 0.199499 -RE_217 = 3.0576521234E-02 + progress = 0.108397 -RE_218 = 2.7001697660E-02 + progress = 0.116914 -RE_219 = 2.4862460808E-02 + progress = 0.079226 -RE_220 = 2.3786738957E-02 + progress = 0.043267 -RE_221 = 2.3205108405E-02 + progress = 0.024452 -RE_222 = 2.2927459908E-02 + progress = 0.011965 -RE_223 = 2.2660987386E-02 + progress = 0.011622 -RE_224 = 2.2635958736E-02 + progress = 0.001104 -RE_225 = 2.2711098159E-02 - progress =-0.003319 -RE_226 = 2.2165685152E-02 + progress = 0.024015 -RE_227 = 2.1819540977E-02 + progress = 0.015616 -RE_228 = 2.1434274151E-02 + progress = 0.017657 -RE_229 = 2.1259018136E-02 + progress = 0.008176 -RE_230 = 2.0982793983E-02 + progress = 0.012993 -RE_231 = 2.0843499473E-02 + progress = 0.006639 -RE_232 = 2.0815199649E-02 + progress = 0.001358 -RE_233 = 2.0802953940E-02 + progress = 0.000588 -RE_234 = 2.0933827705E-02 - progress =-0.006291 -RE_235 = 2.0938128946E-02 - progress =-0.000205 -RE_236 = 2.0962567365E-02 - progress =-0.001167 -RE_237 = 2.1000451195E-02 - progress =-0.001807 -RE_238 = 2.1037391046E-02 - progress =-0.001759 -RE_239 = 2.0984111384E-02 -+ progress = 0.002533 -RE_240 = 2.1044402717E-02 - progress =-0.002873 -RE_241 = 2.1189762862E-02 - progress =-0.006907 -RE_242 = 2.1197320491E-02 - progress =-0.000357 -RE_243 = 2.1348715279E-02 - progress =-0.007142 -RE_244 = 2.1406913573E-02 - progress =-0.002726 -RE_245 = 2.0753394688E-02 + progress = 0.030528 -RE_246 = 1.9532213634E-02 + progress = 0.058842 -RE_247 = 1.9556998866E-02 - progress =-0.001269 -RE_248 = 1.8883658428E-02 + progress = 0.034430 -RE_249 = 1.7752090925E-02 + progress = 0.059923 -RE_250 = 1.6287148865E-02 + progress = 0.082522 -RE_251 = 1.5406209824E-02 + progress = 0.054088 -RE_252 = 1.4740450299E-02 + progress = 0.043214 -RE_253 = 1.4720954646E-02 + progress = 0.001323 -RE_254 = 1.4603345984E-02 + progress = 0.007989 -RE_255 = 1.4105500340E-02 + progress = 0.034091 -RE_256 = 1.3797852902E-02 + progress = 0.021810 -RE_257 = 1.3587977732E-02 + progress = 0.015211 -RE_258 = 1.3186774299E-02 + progress = 0.029526 -RE_259 = 1.2951636120E-02 + progress = 0.017831 -RE_260 = 1.2845474279E-02 + progress = 0.008197 -RE_261 = 1.2334373829E-02 + progress = 0.039788 -RE_262 = 1.2095013621E-02 + progress = 0.019406 -RE_263 = 1.1959229934E-02 + progress = 0.011226 -RE_264 = 1.1856968627E-02 + progress = 0.008551 -RE_265 = 1.1845464820E-02 + progress = 0.000970 -RE_266 = 1.1784974050E-02 + progress = 0.005107 -RE_267 = 1.1636679482E-02 + progress = 0.012583 -RE_268 = 1.1481163145E-02 + progress = 0.013364 -RE_269 = 1.1460970859E-02 + progress = 0.001759 -RE_270 = 1.1412933684E-02 + progress = 0.004191 -RE_271 = 1.1380042960E-02 + progress = 0.002882 -RE_272 = 1.1356913879E-02 + progress = 0.002032 -RE_273 = 1.1287278409E-02 + progress = 0.006132 -RE_274 = 1.1178384050E-02 + progress = 0.009648 -RE_275 = 1.1136202413E-02 + progress = 0.003774 -RE_276 = 1.1160339558E-02 - progress =-0.002167 -RE_277 = 1.1152511775E-02 -+ progress = 0.000701 -RE_278 = 1.1140594002E-02 -+ progress = 0.001069 -RE_279 = 1.1159699554E-02 - progress =-0.001715 -RE_280 = 1.1164246155E-02 - progress =-0.000407 -RE_281 = 1.1137875108E-02 -+ progress = 0.002362 -RE_282 = 1.1127597762E-02 + progress = 0.000923 -RE_283 = 1.1127897905E-02 - progress =-0.000027 -RE_284 = 1.1169249620E-02 - progress =-0.003716 -RE_285 = 1.1189385895E-02 - progress =-0.001803 -RE_286 = 1.1202609624E-02 - progress =-0.001182 -RE_287 = 1.1192010331E-02 -+ progress = 0.000946 -RE_288 = 1.1193567525E-02 - progress =-0.000139 -RE_289 = 1.1196677043E-02 - progress =-0.000278 -RE_290 = 1.1186800681E-02 -+ progress = 0.000882 -RE_291 = 1.1183128782E-02 -+ progress = 0.000328 -RE_292 = 1.1176731186E-02 -+ progress = 0.000572 -RE_293 = 1.1167777902E-02 -+ progress = 0.000801 -RE_294 = 1.1157422042E-02 -+ progress = 0.000927 -RE_295 = 1.1159883739E-02 - progress =-0.000221 -RE_296 = 1.1161364355E-02 - progress =-0.000133 -RE_297 = 1.1146038184E-02 -+ progress = 0.001373 -RE_298 = 1.1156895031E-02 - progress =-0.000974 -RE_299 = 1.1162830696E-02 - progress =-0.000532 -RE_300 = 1.1155105974E-02 -+ progress = 0.000692 -RE_301 = 1.1170870023E-02 - progress =-0.001413 -RE_302 = 1.1180377720E-02 - progress =-0.000851 -RE_303 = 1.1075013235E-02 + progress = 0.009424 -RE_304 = 1.1060510221E-02 + progress = 0.001310 -RE_305 = 1.1052564696E-02 + progress = 0.000718 -RE_306 = 1.1047810257E-02 + progress = 0.000430 -RE_307 = 1.1046268680E-02 + progress = 0.000140 -RE_308 = 1.1054468601E-02 - progress =-0.000742 -RE_309 = 1.1064932667E-02 - progress =-0.000947 -RE_310 = 1.1060704297E-02 -+ progress = 0.000382 -RE_311 = 1.1053577386E-02 -+ progress = 0.000644 -RE_312 = 1.1069889611E-02 - progress =-0.001476 -RE_313 = 1.1103030889E-02 - progress =-0.002994 -RE_314 = 1.1102963669E-02 -+ progress = 0.000006 -RE_315 = 1.1095060379E-02 -+ progress = 0.000712 -RE_316 = 1.1102248611E-02 - progress =-0.000648 -RE_317 = 1.1107423363E-02 - progress =-0.000466 -RE_318 = 1.1148490794E-02 - progress =-0.003697 -RE_319 = 1.1195534277E-02 - progress =-0.004220 -RE_320 = 1.1231328671E-02 - progress =-0.003197 -RE_321 = 1.1270550056E-02 - progress =-0.003492 -RE_322 = 1.1309680639E-02 - progress =-0.003472 -RE_323 = 1.1322724814E-02 - progress =-0.001153 -RE_324 = 1.1322285109E-02 -+ progress = 0.000039 -RE_325 = 1.1320832933E-02 -+ progress = 0.000128 -RE_326 = 1.1323058195E-02 - progress =-0.000197 -RE_327 = 1.1323135185E-02 - progress =-0.000007 -RE_328 = 1.1323412262E-02 - progress =-0.000024 -RE_329 = 1.1318768563E-02 -+ progress = 0.000410 -RE_330 = 1.1321149461E-02 - progress =-0.000210 -RE_331 = 1.1311366796E-02 -+ progress = 0.000864 -RE_332 = 1.1305372537E-02 -+ progress = 0.000530 -RE_333 = 1.1304888406E-02 -+ progress = 0.000043 -RE_334 = 1.1299818304E-02 -+ progress = 0.000448 -RE_335 = 1.1268405261E-02 -+ progress = 0.002780 -RE_336 = 1.1277734778E-02 - progress =-0.000828 -RE_337 = 1.1280354382E-02 - progress =-0.000232 -RE_338 = 1.1237549973E-02 -+ progress = 0.003795 -RE_339 = 1.1208027122E-02 -+ progress = 0.002627 -RE_340 = 1.1045026610E-02 + progress = 0.014543 -RE_341 = 1.0799413878E-02 + progress = 0.022237 -RE_342 = 1.0683879174E-02 + progress = 0.010698 -RE_343 = 1.0488683476E-02 + progress = 0.018270 -RE_344 = 1.0121296070E-02 + progress = 0.035027 -RE_345 = 9.7380794534E-03 + progress = 0.037862 -RE_346 = 9.5385687706E-03 + progress = 0.020488 -RE_347 = 9.2978799072E-03 + progress = 0.025233 -RE_348 = 9.1183841272E-03 + progress = 0.019305 -RE_349 = 8.8848695139E-03 + progress = 0.025609 -RE_350 = 8.7963113781E-03 + progress = 0.009967 -RE_351 = 8.7312773988E-03 + progress = 0.007393 -RE_352 = 8.6341052303E-03 + progress = 0.011129 -RE_353 = 8.5232067221E-03 + progress = 0.012844 -RE_354 = 8.3253382705E-03 + progress = 0.023215 -RE_355 = 8.1928002768E-03 + progress = 0.015920 -RE_356 = 7.9343223799E-03 + progress = 0.031549 -RE_357 = 7.7274937902E-03 + progress = 0.026068 -RE_358 = 7.5158051392E-03 + progress = 0.027394 -RE_359 = 7.4666299298E-03 + progress = 0.006543 -RE_360 = 7.4222695755E-03 + progress = 0.005941 -RE_361 = 7.3384225535E-03 + progress = 0.011297 -RE_362 = 7.3120925381E-03 + progress = 0.003588 -RE_363 = 7.3093483874E-03 + progress = 0.000375 -RE_364 = 7.3125639297E-03 - progress =-0.000440 -RE_365 = 7.3093187417E-03 + progress = 0.000444 -RE_366 = 7.3149288961E-03 - progress =-0.000768 -RE_367 = 7.3314821064E-03 - progress =-0.002263 -RE_368 = 7.3384380077E-03 - progress =-0.000949 -RE_369 = 7.3515044618E-03 - progress =-0.001781 -RE_370 = 7.3561805484E-03 - progress =-0.000636 -RE_371 = 7.3658500597E-03 - progress =-0.001314 -RE_372 = 7.3658005544E-03 -+ progress = 0.000007 -RE_373 = 7.3634006170E-03 -+ progress = 0.000326 -RE_374 = 7.3575460057E-03 -+ progress = 0.000795 -RE_375 = 7.3473536355E-03 -+ progress = 0.001385 -RE_376 = 7.3332373825E-03 -+ progress = 0.001921 -RE_377 = 7.3248169669E-03 -+ progress = 0.001148 -RE_378 = 7.3194691563E-03 -+ progress = 0.000730 -RE_379 = 7.3191037092E-03 -+ progress = 0.000050 -RE_380 = 7.3178761296E-03 -+ progress = 0.000168 -RE_381 = 7.3169543727E-03 -+ progress = 0.000126 -RE_382 = 7.3012780702E-03 + progress = 0.002142 -RE_383 = 7.2863789127E-03 + progress = 0.002041 -RE_384 = 7.2864557601E-03 - progress =-0.000011 -RE_385 = 7.2727344248E-03 + progress = 0.001883 -RE_386 = 7.2576998859E-03 + progress = 0.002067 -RE_387 = 7.2614028105E-03 - progress =-0.000510 -RE_388 = 7.2662529935E-03 - progress =-0.000668 -RE_389 = 7.2666687620E-03 - progress =-0.000057 -RE_390 = 7.2674605863E-03 - progress =-0.000109 -RE_391 = 7.2738065433E-03 - progress =-0.000873 -RE_392 = 7.2799709169E-03 - progress =-0.000847 -RE_393 = 7.2922485698E-03 - progress =-0.001686 -RE_394 = 7.2954548432E-03 - progress =-0.000440 -RE_395 = 7.2889798609E-03 -+ progress = 0.000888 -RE_396 = 7.2537308285E-03 + progress = 0.004836 -RE_397 = 7.2498144656E-03 + progress = 0.000540 -RE_398 = 7.2289437892E-03 + progress = 0.002879 -RE_399 = 7.1379760568E-03 + progress = 0.012584 -RE_400 = 7.0807652340E-03 + progress = 0.008015 -RE_401 = 7.0511158690E-03 + progress = 0.004187 -RE_402 = 7.0045934117E-03 + progress = 0.006598 -RE_403 = 6.4528259381E-03 + progress = 0.078772 -RE_404 = 6.3086651378E-03 + progress = 0.022341 -RE_405 = 6.1379264221E-03 + progress = 0.027064 -RE_406 = 6.1068990855E-03 + progress = 0.005055 -RE_407 = 5.9034880519E-03 + progress = 0.033308 -RE_408 = 5.6799731975E-03 + progress = 0.037861 -RE_409 = 5.4907734866E-03 + progress = 0.033310 -RE_410 = 5.4750223214E-03 + progress = 0.002869 -RE_411 = 5.2955411094E-03 + progress = 0.032782 -RE_412 = 5.1375051120E-03 + progress = 0.029843 -RE_413 = 5.0389744428E-03 + progress = 0.019179 -RE_414 = 4.8013776067E-03 + progress = 0.047152 -RE_415 = 4.7505010735E-03 + progress = 0.010596 -RE_416 = 4.6127409003E-03 + progress = 0.028999 -RE_417 = 4.4590119252E-03 + progress = 0.033327 -RE_418 = 4.0597734426E-03 + progress = 0.089535 -RE_419 = 3.8088994558E-03 + progress = 0.061795 -RE_420 = 3.5095509271E-03 + progress = 0.078592 -RE_421 = 3.2452023322E-03 + progress = 0.075323 -RE_422 = 3.2270878622E-03 + progress = 0.005582 -RE_423 = 2.8598705358E-03 + progress = 0.113792 -RE_424 = 2.8505619172E-03 + progress = 0.003255 -RE_425 = 2.7595030545E-03 + progress = 0.031944 -RE_426 = 2.7150328257E-03 + progress = 0.016115 -RE_427 = 2.6555344322E-03 + progress = 0.021914 -RE_428 = 2.5704441552E-03 + progress = 0.032043 -RE_429 = 2.5409297388E-03 + progress = 0.011482 -RE_430 = 2.4811856430E-03 + progress = 0.023513 -RE_431 = 2.4870241042E-03 - progress =-0.002353 -RE_432 = 2.4939902308E-03 - progress =-0.002801 -RE_433 = 2.5030304333E-03 - progress =-0.003625 -RE_434 = 2.5012479218E-03 -+ progress = 0.000712 -RE_435 = 2.4779709718E-03 + progress = 0.009306 -RE_436 = 2.4351308111E-03 + progress = 0.017288 -RE_437 = 2.4042323511E-03 + progress = 0.012689 -RE_438 = 2.3707462051E-03 + progress = 0.013928 -RE_439 = 2.3805050613E-03 - progress =-0.004116 -RE_440 = 2.3976794908E-03 - progress =-0.007215 -RE_441 = 2.3969636959E-03 -+ progress = 0.000299 -RE_442 = 2.3881065515E-03 -+ progress = 0.003695 -RE_443 = 2.3921469563E-03 - progress =-0.001692 -RE_444 = 2.3684420093E-03 + progress = 0.009909 -RE_445 = 2.3354763563E-03 + progress = 0.013919 -RE_446 = 2.3331160599E-03 + progress = 0.001011 -RE_447 = 2.3258357135E-03 + progress = 0.003120 -RE_448 = 2.3230852509E-03 + progress = 0.001183 -RE_449 = 2.3151542373E-03 + progress = 0.003414 -RE_450 = 2.3086949838E-03 + progress = 0.002790 -RE_451 = 2.3051347100E-03 + progress = 0.001542 -RE_452 = 2.2359247615E-03 + progress = 0.030024 -RE_453 = 2.2277694423E-03 + progress = 0.003647 -RE_454 = 2.2291549121E-03 - progress =-0.000622 -RE_455 = 2.2239074832E-03 + progress = 0.002354 -RE_456 = 2.2220957027E-03 + progress = 0.000815 -RE_457 = 2.1900566114E-03 + progress = 0.014418 -RE_458 = 2.1664434462E-03 + progress = 0.010782 -RE_459 = 2.1526047745E-03 + progress = 0.006388 -RE_460 = 2.1481274571E-03 + progress = 0.002080 -RE_461 = 2.1402968528E-03 + progress = 0.003645 -RE_462 = 2.1341524064E-03 + progress = 0.002871 -RE_463 = 2.1311601032E-03 + progress = 0.001402 -RE_464 = 2.1276209494E-03 + progress = 0.001661 -RE_465 = 2.1286350196E-03 - progress =-0.000477 -RE_466 = 2.0962930071E-03 + progress = 0.015194 -RE_467 = 2.0567162811E-03 + progress = 0.018879 -RE_468 = 2.0430857885E-03 + progress = 0.006627 -RE_469 = 2.0336124900E-03 + progress = 0.004637 -RE_470 = 1.9329016084E-03 + progress = 0.049523 -RE_471 = 1.7372848654E-03 + progress = 0.101204 -RE_472 = 1.6651115066E-03 + progress = 0.041544 -RE_473 = 1.6059898831E-03 + progress = 0.035506 -RE_474 = 1.5626882662E-03 + progress = 0.026963 -RE_475 = 1.5694359063E-03 - progress =-0.004318 -RE_476 = 1.5668670142E-03 -+ progress = 0.001637 -RE_477 = 1.5686682318E-03 - progress =-0.001150 -RE_478 = 1.5609821002E-03 + progress = 0.004900 -RE_479 = 1.5548124023E-03 + progress = 0.003952 -RE_480 = 1.5528966872E-03 + progress = 0.001232 -RE_481 = 1.5620255630E-03 - progress =-0.005879 -RE_482 = 1.3312327602E-03 + progress = 0.147752 -RE_483 = 1.3088601374E-03 + progress = 0.016806 -RE_484 = 1.2260409357E-03 + progress = 0.063276 -RE_485 = 1.1499917783E-03 + progress = 0.062028 -RE_486 = 1.1200279643E-03 + progress = 0.026056 -RE_487 = 1.0968581221E-03 + progress = 0.020687 -RE_488 = 1.0673764051E-03 + progress = 0.026878 -RE_489 = 1.0011753486E-03 + progress = 0.062022 -RE_490 = 9.3806718474E-04 + progress = 0.063034 -RE_491 = 9.3812612560E-04 - progress =-0.000063 -RE_492 = 9.2464389614E-04 + progress = 0.014371 -RE_493 = 9.3482598735E-04 - progress =-0.011012 -RE_494 = 8.7607818939E-04 + progress = 0.062844 -RE_495 = 8.4049687928E-04 + progress = 0.040614 -RE_496 = 8.1589004874E-04 + progress = 0.029277 -RE_497 = 8.0214833743E-04 + progress = 0.016843 -RE_498 = 7.8675658233E-04 + progress = 0.019188 -RE_499 = 7.7238611771E-04 + progress = 0.018265 -RE_500 = 7.6984364241E-04 + progress = 0.003292 -RE_501 = 7.6034262684E-04 + progress = 0.012341 -RE_502 = 7.4696845004E-04 + progress = 0.017590 -RE_503 = 7.4224692380E-04 + progress = 0.006321 -RE_504 = 7.3698779151E-04 + progress = 0.007085 -RE_505 = 7.3135573111E-04 + progress = 0.007642 -RE_506 = 7.3107591514E-04 + progress = 0.000383 -RE_507 = 7.2159509537E-04 + progress = 0.012968 -RE_508 = 7.0808518792E-04 + progress = 0.018722 -RE_509 = 6.9643297406E-04 + progress = 0.016456 -RE_510 = 6.9129198073E-04 + progress = 0.007382 -RE_511 = 6.9234902492E-04 - progress =-0.001529 -RE_512 = 6.7608550823E-04 + progress = 0.023490 -RE_513 = 6.5531977414E-04 + progress = 0.030715 -RE_514 = 6.4752563845E-04 + progress = 0.011894 -RE_515 = 6.4001384557E-04 + progress = 0.011601 -RE_516 = 6.3407644799E-04 + progress = 0.009277 -RE_517 = 6.3056401985E-04 + progress = 0.005539 -RE_518 = 6.3030770881E-04 + progress = 0.000406 -RE_519 = 6.2924270173E-04 + progress = 0.001690 -RE_520 = 6.2841552042E-04 + progress = 0.001315 -RE_521 = 6.2775957535E-04 + progress = 0.001044 -RE_522 = 6.2761568744E-04 + progress = 0.000229 -RE_523 = 6.2587548395E-04 + progress = 0.002773 -RE_524 = 6.2581807660E-04 + progress = 0.000092 -RE_525 = 6.2574254812E-04 + progress = 0.000121 -RE_526 = 6.2549349259E-04 + progress = 0.000398 -RE_527 = 6.2505888536E-04 + progress = 0.000695 -RE_528 = 6.2519050405E-04 - progress =-0.000211 -RE_529 = 6.2492022404E-04 + progress = 0.000432 -RE_530 = 6.2440277147E-04 + progress = 0.000828 -RE_531 = 6.2345004991E-04 + progress = 0.001526 -RE_532 = 6.2304363627E-04 + progress = 0.000652 -RE_533 = 6.2147476383E-04 + progress = 0.002518 -RE_534 = 6.1856732021E-04 + progress = 0.004678 -RE_535 = 6.1786855136E-04 + progress = 0.001130 -RE_536 = 6.1343391630E-04 + progress = 0.007177 -RE_537 = 6.0809967205E-04 + progress = 0.008696 -RE_538 = 6.0778863456E-04 + progress = 0.000511 -RE_539 = 6.0550789846E-04 + progress = 0.003753 -RE_540 = 6.0317675589E-04 + progress = 0.003850 -RE_541 = 6.0229821145E-04 + progress = 0.001457 -RE_542 = 6.0224212606E-04 + progress = 0.000093 -RE_543 = 6.0240424746E-04 - progress =-0.000269 -RE_544 = 6.0263569359E-04 - progress =-0.000384 -RE_545 = 6.0221953803E-04 + progress = 0.000691 -RE_546 = 6.0204737721E-04 + progress = 0.000286 -RE_547 = 6.0228476647E-04 - progress =-0.000394 -RE_548 = 6.0202676706E-04 + progress = 0.000428 -RE_549 = 6.0177268631E-04 + progress = 0.000422 -RE_550 = 6.0151982391E-04 + progress = 0.000420 -RE_551 = 6.0162179261E-04 - progress =-0.000170 -RE_552 = 5.9954416376E-04 + progress = 0.003453 -RE_553 = 5.9629435056E-04 + progress = 0.005420 -RE_554 = 5.9518271195E-04 + progress = 0.001864 -RE_555 = 5.9500665997E-04 + progress = 0.000296 -RE_556 = 5.9260804367E-04 + progress = 0.004031 -RE_557 = 5.9184007276E-04 + progress = 0.001296 -RE_558 = 5.8886314457E-04 + progress = 0.005030 -RE_559 = 5.8802803658E-04 + progress = 0.001418 -RE_560 = 5.8428160280E-04 + progress = 0.006371 -RE_561 = 5.7006912696E-04 + progress = 0.024325 -RE_562 = 5.6218614404E-04 + progress = 0.013828 -RE_563 = 5.5149115155E-04 + progress = 0.019024 -RE_564 = 5.3032551245E-04 + progress = 0.038379 -RE_565 = 5.1379325071E-04 + progress = 0.031174 -RE_566 = 5.1380094850E-04 - progress =-0.000015 -RE_567 = 5.1371862162E-04 + progress = 0.000160 -RE_568 = 5.0794467437E-04 + progress = 0.011240 -RE_569 = 5.0116305123E-04 + progress = 0.013351 -RE_570 = 4.9835351903E-04 + progress = 0.005606 -RE_571 = 4.8855435969E-04 + progress = 0.019663 -RE_572 = 4.6669771667E-04 + progress = 0.044737 -RE_573 = 4.5926666508E-04 + progress = 0.015923 -RE_574 = 4.4094035964E-04 + progress = 0.039903 -RE_575 = 4.3616400448E-04 + progress = 0.010832 -RE_576 = 4.2804874665E-04 + progress = 0.018606 -RE_577 = 4.2334159295E-04 + progress = 0.010997 -RE_578 = 4.1306168948E-04 + progress = 0.024283 -RE_579 = 3.8732416164E-04 + progress = 0.062309 -RE_580 = 3.6511586171E-04 + progress = 0.057338 -RE_581 = 3.5119957236E-04 + progress = 0.038115 -RE_582 = 3.4932683045E-04 + progress = 0.005332 -RE_583 = 3.4797660969E-04 + progress = 0.003865 -RE_584 = 3.4416579409E-04 + progress = 0.010951 -RE_585 = 3.3653327200E-04 + progress = 0.022177 -RE_586 = 3.3191052676E-04 + progress = 0.013736 -RE_587 = 3.2797438324E-04 + progress = 0.011859 -RE_588 = 3.2538967206E-04 + progress = 0.007881 -RE_589 = 3.2530411833E-04 + progress = 0.000263 -RE_590 = 3.2141173903E-04 + progress = 0.011965 -RE_591 = 3.2047421852E-04 + progress = 0.002917 -RE_592 = 3.2108636694E-04 - progress =-0.001910 -RE_593 = 3.2218675374E-04 - progress =-0.003427 -RE_594 = 3.2110378323E-04 -+ progress = 0.003361 -RE_595 = 3.2040255415E-04 + progress = 0.002184 -RE_596 = 3.2009352341E-04 + progress = 0.000965 -RE_597 = 3.1188833518E-04 + progress = 0.025634 -RE_598 = 3.1025055159E-04 + progress = 0.005251 -RE_599 = 3.0507025503E-04 + progress = 0.016697 -RE_600 = 3.0452184508E-04 + progress = 0.001798 -RE_601 = 3.0413851750E-04 + progress = 0.001259 -RE_602 = 3.0350370559E-04 + progress = 0.002087 -RE_603 = 3.0387997412E-04 - progress =-0.001240 -RE_604 = 3.0430148768E-04 - progress =-0.001387 -RE_605 = 3.0377500801E-04 -+ progress = 0.001730 -RE_606 = 3.0038482466E-04 + progress = 0.011160 -RE_607 = 2.9847956349E-04 + progress = 0.006343 -RE_608 = 2.9366411951E-04 + progress = 0.016133 -RE_609 = 2.8834688396E-04 + progress = 0.018107 -RE_610 = 2.8626455059E-04 + progress = 0.007222 -RE_611 = 2.8485170030E-04 + progress = 0.004935 -RE_612 = 2.8544834000E-04 - progress =-0.002095 -RE_613 = 2.8576718523E-04 - progress =-0.001117 -RE_614 = 2.8520917413E-04 -+ progress = 0.001953 -RE_615 = 2.8449342244E-04 + progress = 0.002510 -RE_616 = 2.8436678944E-04 + progress = 0.000445 -RE_617 = 2.8435960854E-04 + progress = 0.000025 -RE_618 = 2.8440264670E-04 - progress =-0.000151 -RE_619 = 2.8440596157E-04 - progress =-0.000012 -RE_620 = 2.8451543537E-04 - progress =-0.000385 -RE_621 = 2.8463528142E-04 - progress =-0.000421 -RE_622 = 2.8476027200E-04 - progress =-0.000439 -RE_623 = 2.8514544708E-04 - progress =-0.001353 -RE_624 = 2.8487571500E-04 -+ progress = 0.000946 -RE_625 = 2.8417554057E-04 + progress = 0.002458 -RE_626 = 2.8382593842E-04 + progress = 0.001230 -RE_627 = 2.8328557630E-04 + progress = 0.001904 -RE_628 = 2.8257804504E-04 + progress = 0.002498 -RE_629 = 2.7998684760E-04 + progress = 0.009170 -RE_630 = 2.7906415750E-04 + progress = 0.003295 -RE_631 = 2.7817612243E-04 + progress = 0.003182 -RE_632 = 2.7637075956E-04 + progress = 0.006490 -RE_633 = 2.7631643654E-04 + progress = 0.000197 -RE_634 = 2.7460507022E-04 + progress = 0.006194 -RE_635 = 2.7395088125E-04 + progress = 0.002382 -RE_636 = 2.7253369010E-04 + progress = 0.005173 -RE_637 = 2.6943032383E-04 + progress = 0.011387 -RE_638 = 2.6835196616E-04 + progress = 0.004002 -RE_639 = 2.6815602069E-04 + progress = 0.000730 -RE_640 = 2.6739522347E-04 + progress = 0.002837 -RE_641 = 2.6677531440E-04 + progress = 0.002318 -RE_642 = 2.6394086123E-04 + progress = 0.010625 -RE_643 = 2.6223198902E-04 + progress = 0.006474 -RE_644 = 2.6147874074E-04 + progress = 0.002872 -RE_645 = 2.6052264336E-04 + progress = 0.003657 -RE_646 = 2.5819946514E-04 + progress = 0.008917 -RE_647 = 2.5744972476E-04 + progress = 0.002904 -RE_648 = 2.5453370427E-04 + progress = 0.011327 -RE_649 = 2.4882486119E-04 + progress = 0.022429 -RE_650 = 2.4660482218E-04 + progress = 0.008922 -RE_651 = 2.4419101772E-04 + progress = 0.009788 -RE_652 = 2.4273759713E-04 + progress = 0.005952 -RE_653 = 2.3721940744E-04 + progress = 0.022733 -RE_654 = 2.3403228682E-04 + progress = 0.013435 -RE_655 = 2.3046682451E-04 + progress = 0.015235 -RE_656 = 2.2708843810E-04 + progress = 0.014659 -RE_657 = 2.2335221385E-04 + progress = 0.016453 -RE_658 = 2.2265303105E-04 + progress = 0.003130 -RE_659 = 2.1523117688E-04 + progress = 0.033334 -RE_660 = 2.0463885679E-04 + progress = 0.049214 -RE_661 = 1.9785735000E-04 + progress = 0.033139 -RE_662 = 1.9487449667E-04 + progress = 0.015076 -RE_663 = 1.8385253263E-04 + progress = 0.056559 -RE_664 = 1.8189064079E-04 + progress = 0.010671 -RE_665 = 1.7618998424E-04 + progress = 0.031341 -RE_666 = 1.6974140276E-04 + progress = 0.036600 -RE_667 = 1.6736128446E-04 + progress = 0.014022 -RE_668 = 1.6171479966E-04 + progress = 0.033738 -RE_669 = 1.6009145185E-04 + progress = 0.010038 -RE_670 = 1.5938345663E-04 + progress = 0.004422 -RE_671 = 1.5967269733E-04 - progress =-0.001815 -RE_672 = 1.5904762785E-04 + progress = 0.003915 -RE_673 = 1.5440277102E-04 + progress = 0.029204 -RE_674 = 1.5305714874E-04 + progress = 0.008715 -RE_675 = 1.4950943288E-04 + progress = 0.023179 -RE_676 = 1.4852871552E-04 + progress = 0.006560 -RE_677 = 1.4683504287E-04 + progress = 0.011403 -RE_678 = 1.4548485283E-04 + progress = 0.009195 -RE_679 = 1.4561690729E-04 - progress =-0.000908 -RE_680 = 1.4497912413E-04 + progress = 0.004380 -RE_681 = 1.3936005649E-04 + progress = 0.038758 -RE_682 = 1.3829423032E-04 + progress = 0.007648 -RE_683 = 1.3716676973E-04 + progress = 0.008153 -RE_684 = 1.3631556463E-04 + progress = 0.006206 -RE_685 = 1.3538463397E-04 + progress = 0.006829 -RE_686 = 1.3532890406E-04 + progress = 0.000412 -RE_687 = 1.3505851139E-04 + progress = 0.001998 -RE_688 = 1.3316881347E-04 + progress = 0.013992 -RE_689 = 1.3188423275E-04 + progress = 0.009646 -RE_690 = 1.3201751824E-04 - progress =-0.001011 -RE_691 = 1.3203188091E-04 - progress =-0.000109 -RE_692 = 1.3214953602E-04 - progress =-0.000891 -RE_693 = 1.3067580092E-04 + progress = 0.011152 -RE_694 = 1.2144778994E-04 + progress = 0.070618 -RE_695 = 1.2114466798E-04 + progress = 0.002496 -RE_696 = 1.2089174424E-04 + progress = 0.002088 -RE_697 = 1.2055124468E-04 + progress = 0.002817 -RE_698 = 1.1999252120E-04 + progress = 0.004635 -RE_699 = 1.2010033550E-04 - progress =-0.000899 -RE_700 = 1.2023436593E-04 - progress =-0.001116 -RE_701 = 1.2009942540E-04 -+ progress = 0.001122 -RE_702 = 1.1993698039E-04 + progress = 0.001353 -RE_703 = 1.1690859691E-04 + progress = 0.025250 -RE_704 = 1.1537820192E-04 + progress = 0.013091 -RE_705 = 1.1540439036E-04 - progress =-0.000227 -RE_706 = 1.1358253825E-04 + progress = 0.015787 -RE_707 = 1.1347866951E-04 + progress = 0.000914 -RE_708 = 1.1307295024E-04 + progress = 0.003575 -RE_709 = 1.1103903897E-04 + progress = 0.017988 -RE_710 = 1.0674013084E-04 + progress = 0.038715 -RE_711 = 1.0383683441E-04 + progress = 0.027200 -RE_712 = 1.0231885532E-04 + progress = 0.014619 -RE_713 = 1.0141320576E-04 + progress = 0.008851 -RE_714 = 1.0016153000E-04 + progress = 0.012342 -RE_715 = 9.7446516799E-05 + progress = 0.027106 -RE_716 = 9.6677089035E-05 + progress = 0.007896 -RE_717 = 9.6266560295E-05 + progress = 0.004246 -RE_718 = 9.5426463673E-05 + progress = 0.008727 -RE_719 = 9.4428433828E-05 + progress = 0.010459 -RE_720 = 9.4153644924E-05 + progress = 0.002910 -RE_721 = 9.3303783945E-05 + progress = 0.009026 -RE_722 = 9.2986955368E-05 + progress = 0.003396 -RE_723 = 9.2870473820E-05 + progress = 0.001253 -RE_724 = 9.2020820031E-05 + progress = 0.009149 -RE_725 = 9.1869881162E-05 + progress = 0.001640 -RE_726 = 9.1786864869E-05 + progress = 0.000904 -RE_727 = 9.1816110847E-05 - progress =-0.000319 -RE_728 = 9.0899779680E-05 + progress = 0.009980 -RE_729 = 8.7661652997E-05 + progress = 0.035623 -RE_730 = 8.7129532783E-05 + progress = 0.006070 -RE_731 = 8.5967338196E-05 + progress = 0.013339 -RE_732 = 8.5983922287E-05 - progress =-0.000193 -RE_733 = 8.5792587693E-05 + progress = 0.002225 -RE_734 = 8.4053120263E-05 + progress = 0.020275 -RE_735 = 8.3522062820E-05 + progress = 0.006318 -RE_736 = 8.3220666804E-05 + progress = 0.003609 -RE_737 = 8.3183802035E-05 + progress = 0.000443 -RE_738 = 8.3009987858E-05 + progress = 0.002090 -RE_739 = 8.2983336114E-05 + progress = 0.000321 -RE_740 = 8.2890371157E-05 + progress = 0.001120 -RE_741 = 8.2760350252E-05 + progress = 0.001569 -RE_742 = 8.2464450053E-05 + progress = 0.003575 -RE_743 = 8.2271462718E-05 + progress = 0.002340 -RE_744 = 8.1764603350E-05 + progress = 0.006161 -RE_745 = 8.1546738387E-05 + progress = 0.002665 -RE_746 = 8.1522869842E-05 + progress = 0.000293 -RE_747 = 8.1012490136E-05 + progress = 0.006261 -RE_748 = 8.0893484242E-05 + progress = 0.001469 -RE_749 = 8.0770698877E-05 + progress = 0.001518 -RE_750 = 8.0672431071E-05 + progress = 0.001217 -RE_751 = 8.0707647449E-05 - progress =-0.000437 -RE_752 = 8.0715757486E-05 - progress =-0.000100 -RE_753 = 8.0302614190E-05 + progress = 0.005118 -RE_754 = 7.9567983303E-05 + progress = 0.009148 -RE_755 = 7.9561438570E-05 + progress = 0.000082 -RE_756 = 7.9554221161E-05 + progress = 0.000091 -RE_757 = 7.9563061415E-05 - progress =-0.000111 -RE_758 = 7.9119412936E-05 + progress = 0.005576 -RE_759 = 7.9361626778E-05 - progress =-0.003061 -RE_760 = 7.8837688859E-05 + progress = 0.006602 -RE_761 = 7.7194731762E-05 + progress = 0.020840 -RE_762 = 7.6645878533E-05 + progress = 0.007110 -RE_763 = 7.5380252109E-05 + progress = 0.016513 -RE_764 = 7.3351723953E-05 + progress = 0.026911 -RE_765 = 7.3269398531E-05 + progress = 0.001122 -RE_766 = 7.3029575089E-05 + progress = 0.003273 -RE_767 = 7.2612322533E-05 + progress = 0.005713 -RE_768 = 7.2413684355E-05 + progress = 0.002736 -RE_769 = 7.2357386393E-05 + progress = 0.000777 -RE_770 = 7.2865979069E-05 - progress =-0.007029 -RE_771 = 7.3008196042E-05 - progress =-0.001952 -RE_772 = 7.3069199429E-05 - progress =-0.000836 -RE_773 = 7.3203692667E-05 - progress =-0.001841 -RE_774 = 7.3484683931E-05 - progress =-0.003838 -RE_775 = 7.1661114493E-05 + progress = 0.024816 -RE_776 = 7.0600623162E-05 + progress = 0.014799 -RE_777 = 6.9745029874E-05 + progress = 0.012119 -RE_778 = 6.6870618929E-05 + progress = 0.041213 -RE_779 = 6.3556373219E-05 + progress = 0.049562 -RE_780 = 6.2461194241E-05 + progress = 0.017232 -RE_781 = 5.9431025392E-05 + progress = 0.048513 -RE_782 = 5.9208380057E-05 + progress = 0.003746 -RE_783 = 5.8288648562E-05 + progress = 0.015534 -RE_784 = 5.5534790863E-05 + progress = 0.047245 -RE_785 = 5.4041676187E-05 + progress = 0.026886 -RE_786 = 5.3724180187E-05 + progress = 0.005875 -RE_787 = 5.1535484476E-05 + progress = 0.040739 -RE_788 = 5.1791583727E-05 - progress =-0.004969 -RE_789 = 4.9129776735E-05 + progress = 0.051395 -RE_790 = 4.8690429436E-05 + progress = 0.008943 -RE_791 = 4.6699702039E-05 + progress = 0.040885 -RE_792 = 4.3261289527E-05 + progress = 0.073628 -RE_793 = 4.2416038662E-05 + progress = 0.019538 -RE_794 = 4.1054864269E-05 + progress = 0.032091 -RE_795 = 3.9136018136E-05 + progress = 0.046739 -RE_796 = 3.9000069231E-05 + progress = 0.003474 -RE_797 = 3.9108138334E-05 - progress =-0.002771 -RE_798 = 3.8146498364E-05 + progress = 0.024589 -RE_799 = 3.7495102989E-05 + progress = 0.017076 -RE_800 = 3.6619409620E-05 + progress = 0.023355 -RE_801 = 3.6877503858E-05 - progress =-0.007048 -RE_802 = 3.6121537457E-05 + progress = 0.020499 -RE_803 = 3.4804832928E-05 + progress = 0.036452 -RE_804 = 3.3901950291E-05 + progress = 0.025941 -RE_805 = 3.1334263849E-05 + progress = 0.075739 -RE_806 = 3.0200655038E-05 + progress = 0.036178 -RE_807 = 3.0434748505E-05 - progress =-0.007751 -RE_808 = 3.0498678486E-05 - progress =-0.002101 -RE_809 = 3.0418580788E-05 -+ progress = 0.002626 -RE_810 = 3.0563453313E-05 - progress =-0.004763 -RE_811 = 3.0386921093E-05 -+ progress = 0.005776 -RE_812 = 2.9928794497E-05 + progress = 0.015076 -RE_813 = 2.9706912003E-05 + progress = 0.007414 -RE_814 = 2.9506689544E-05 + progress = 0.006740 -RE_815 = 2.9391295497E-05 + progress = 0.003911 -RE_816 = 2.9038110160E-05 + progress = 0.012017 -RE_817 = 2.8598386180E-05 + progress = 0.015143 -RE_818 = 2.8253595625E-05 + progress = 0.012056 -RE_819 = 2.7767770587E-05 + progress = 0.017195 -RE_820 = 2.7868980781E-05 - progress =-0.003645 -RE_821 = 2.7518200740E-05 + progress = 0.012587 -RE_822 = 2.6633314789E-05 + progress = 0.032156 -RE_823 = 2.6316085103E-05 + progress = 0.011911 -RE_824 = 2.6332326335E-05 - progress =-0.000617 -RE_825 = 2.6104088899E-05 + progress = 0.008668 -RE_826 = 2.5810922501E-05 + progress = 0.011231 -RE_827 = 2.5455366810E-05 + progress = 0.013775 -RE_828 = 2.5684437716E-05 - progress =-0.008999 -RE_829 = 2.5291319202E-05 + progress = 0.015306 -RE_830 = 2.5125220331E-05 + progress = 0.006567 -RE_831 = 2.4787908659E-05 + progress = 0.013425 -RE_832 = 2.4493162822E-05 + progress = 0.011891 -RE_833 = 2.4150465573E-05 + progress = 0.013992 -RE_834 = 2.4054497501E-05 + progress = 0.003974 -RE_835 = 2.3989326616E-05 + progress = 0.002709 -RE_836 = 2.3035793362E-05 + progress = 0.039748 -RE_837 = 2.1949914306E-05 + progress = 0.047139 -RE_838 = 2.2013317886E-05 - progress =-0.002889 -RE_839 = 2.1766921205E-05 + progress = 0.011193 -RE_840 = 1.8947085257E-05 + progress = 0.129547 -RE_841 = 1.7039844864E-05 + progress = 0.100661 -RE_842 = 1.6786901543E-05 + progress = 0.014844 -RE_843 = 1.5560572804E-05 + progress = 0.073053 -RE_844 = 1.5523414880E-05 + progress = 0.002388 -RE_845 = 1.4951052195E-05 + progress = 0.036871 -RE_846 = 1.5003720326E-05 - progress =-0.003523 -RE_847 = 1.5269073011E-05 - progress =-0.017686 -RE_848 = 1.5563916622E-05 - progress =-0.019310 -RE_849 = 1.5751249928E-05 - progress =-0.012036 -RE_850 = 1.5797780112E-05 - progress =-0.002954 -RE_851 = 1.5999232191E-05 - progress =-0.012752 -RE_852 = 1.6096856964E-05 - progress =-0.006102 -RE_853 = 1.6289462528E-05 - progress =-0.011965 -RE_854 = 1.6489771386E-05 - progress =-0.012297 -RE_855 = 1.6590009123E-05 - progress =-0.006079 -RE_856 = 1.6822628263E-05 - progress =-0.014022 -RE_857 = 1.6602641915E-05 -+ progress = 0.013077 -RE_858 = 1.5920861792E-05 -+ progress = 0.041065 -RE_859 = 1.5962874019E-05 - progress =-0.002639 -RE_860 = 1.6033882175E-05 - progress =-0.004448 -RE_861 = 1.6080255993E-05 - progress =-0.002892 -RE_862 = 1.5513980906E-05 -+ progress = 0.035216 -RE_863 = 1.4894474064E-05 + progress = 0.039932 -RE_864 = 1.4946248504E-05 - progress =-0.003476 -RE_865 = 1.4959562392E-05 - progress =-0.000891 -RE_866 = 1.4993365229E-05 - progress =-0.002260 -RE_867 = 1.4996496695E-05 - progress =-0.000209 -RE_868 = 1.5030435922E-05 - progress =-0.002263 -RE_869 = 1.4917778713E-05 -+ progress = 0.007495 -RE_870 = 1.4651800996E-05 + progress = 0.017830 -RE_871 = 1.4573990803E-05 + progress = 0.005311 -RE_872 = 1.4409366277E-05 + progress = 0.011296 -RE_873 = 1.4317955638E-05 + progress = 0.006344 -RE_874 = 1.3898155022E-05 + progress = 0.029320 -RE_875 = 1.3685400076E-05 + progress = 0.015308 -RE_876 = 1.3657057316E-05 + progress = 0.002071 -RE_877 = 1.3135553258E-05 + progress = 0.038186 -RE_878 = 1.2820599641E-05 + progress = 0.023977 -RE_879 = 1.2537270999E-05 + progress = 0.022099 -RE_880 = 1.2247161914E-05 + progress = 0.023140 -RE_881 = 1.2015819124E-05 + progress = 0.018890 -RE_882 = 1.1715441309E-05 + progress = 0.024999 -RE_883 = 1.1532251090E-05 + progress = 0.015637 -RE_884 = 1.1433604767E-05 + progress = 0.008554 -RE_885 = 1.1386179586E-05 + progress = 0.004148 -RE_886 = 1.1255776679E-05 + progress = 0.011453 -RE_887 = 1.1123247969E-05 + progress = 0.011774 -RE_888 = 1.1065946755E-05 + progress = 0.005151 -RE_889 = 1.0900551950E-05 + progress = 0.014946 -RE_890 = 1.0874242491E-05 + progress = 0.002414 -RE_891 = 1.0861995765E-05 + progress = 0.001126 -RE_892 = 1.0860332576E-05 + progress = 0.000153 -RE_893 = 1.0788130565E-05 + progress = 0.006648 -RE_894 = 1.0764903353E-05 + progress = 0.002153 -RE_895 = 1.0498107081E-05 + progress = 0.024784 -RE_896 = 1.0452789020E-05 + progress = 0.004317 -RE_897 = 1.0473366612E-05 - progress =-0.001969 -RE_898 = 1.0394464133E-05 + progress = 0.007534 -RE_899 = 1.0322111257E-05 + progress = 0.006961 -RE_900 = 1.0086873375E-05 + progress = 0.022790 -RE_901 = 9.9552695559E-06 + progress = 0.013047 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 901 -Total number of matrix-vector products: 901 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 2.8455 ---Everything below is processor times-- -Total time: 2.7244 - Initialization time: 0.1138 - init interaction: 0.0000 - init Dmatrix: 0.0065 - FFT setup: 0.1065 - make particle: 0.0002 - Internal fields: 2.6098 - one solution: 2.6098 - matvec products: 2.4870 - incident beam: 0.0016 - init solver: 0.0033 - one iteration: 0.0034 - matvec products: 0.0032 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.12/CrossSec-Y deleted file mode 100644 index 4f49a7c0..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 9.063414787e-25 -Qext = 5.079479859e-29 -Cabs = 6.350353651e-25 -Qabs = 3.55897796e-29 -Cenh = 9.0634147870E-25 -Crad = 2.7130611364E-25 - -EELS and Cathodoluminescence - -Peels = 2.0918091931E-03 -Pcl = 6.2616644610E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.12/log deleted file mode 100644 index 14782ffb..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.12/log +++ /dev/null @@ -1,844 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.12 -grid 16 -lambda 397.38525135772835 -m 0.05 2.07 ' -lambda: 397.3852514 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 0.05+2.07i -Dipoles/lambda: 42.3878 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.191597255 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:453.1561278+23.25817678i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 7.8145533031E-01 + progress = 0.218545 -RE_002 = 6.7193111135E-01 + progress = 0.140154 -RE_003 = 6.8862345410E-01 - progress =-0.024842 -RE_004 = 6.6625829452E-01 + progress = 0.032478 -RE_005 = 6.5931741099E-01 + progress = 0.010418 -RE_006 = 6.5292461747E-01 + progress = 0.009696 -RE_007 = 6.3716478671E-01 + progress = 0.024137 -RE_008 = 5.5694937203E-01 + progress = 0.125894 -RE_009 = 5.2794416091E-01 + progress = 0.052079 -RE_010 = 4.5004020946E-01 + progress = 0.147561 -RE_011 = 4.4312404201E-01 + progress = 0.015368 -RE_012 = 4.3980057278E-01 + progress = 0.007500 -RE_013 = 4.1755354659E-01 + progress = 0.050584 -RE_014 = 4.1532943088E-01 + progress = 0.005327 -RE_015 = 4.1255981474E-01 + progress = 0.006668 -RE_016 = 4.0817628943E-01 + progress = 0.010625 -RE_017 = 3.8273276846E-01 + progress = 0.062335 -RE_018 = 3.6512588875E-01 + progress = 0.046003 -RE_019 = 3.4963499508E-01 + progress = 0.042426 -RE_020 = 3.3600355795E-01 + progress = 0.038988 -RE_021 = 3.3038506376E-01 + progress = 0.016722 -RE_022 = 3.1386473001E-01 + progress = 0.050003 -RE_023 = 3.0755072876E-01 + progress = 0.020117 -RE_024 = 3.0013494413E-01 + progress = 0.024112 -RE_025 = 2.9909710339E-01 + progress = 0.003458 -RE_026 = 2.9762363600E-01 + progress = 0.004926 -RE_027 = 2.9611319990E-01 + progress = 0.005075 -RE_028 = 2.9033134196E-01 + progress = 0.019526 -RE_029 = 2.8600058228E-01 + progress = 0.014917 -RE_030 = 2.8503396840E-01 + progress = 0.003380 -RE_031 = 2.8333298416E-01 + progress = 0.005968 -RE_032 = 2.8512490107E-01 - progress =-0.006324 -RE_033 = 2.8703222047E-01 - progress =-0.006689 -RE_034 = 2.8902518025E-01 - progress =-0.006943 -RE_035 = 2.8367784365E-01 -+ progress = 0.018501 -RE_036 = 2.7255002678E-01 + progress = 0.039227 -RE_037 = 2.6827202064E-01 + progress = 0.015696 -RE_038 = 2.6400393474E-01 + progress = 0.015910 -RE_039 = 2.6024335126E-01 + progress = 0.014244 -RE_040 = 2.6067512206E-01 - progress =-0.001659 -RE_041 = 2.5948824150E-01 + progress = 0.004553 -RE_042 = 2.3865491819E-01 + progress = 0.080286 -RE_043 = 2.3519769965E-01 + progress = 0.014486 -RE_044 = 2.2795927533E-01 + progress = 0.030776 -RE_045 = 2.1468371039E-01 + progress = 0.058237 -RE_046 = 2.0633824379E-01 + progress = 0.038873 -RE_047 = 2.0445644101E-01 + progress = 0.009120 -RE_048 = 2.0474937800E-01 - progress =-0.001433 -RE_049 = 2.0504573884E-01 - progress =-0.001447 -RE_050 = 2.0499392698E-01 -+ progress = 0.000253 -RE_051 = 2.0053013189E-01 + progress = 0.021775 -RE_052 = 1.9571057098E-01 + progress = 0.024034 -RE_053 = 1.9286651420E-01 + progress = 0.014532 -RE_054 = 1.9155329034E-01 + progress = 0.006809 -RE_055 = 1.9142184795E-01 + progress = 0.000686 -RE_056 = 1.9125998335E-01 + progress = 0.000846 -RE_057 = 1.9156717515E-01 - progress =-0.001606 -RE_058 = 1.9120989922E-01 + progress = 0.001865 -RE_059 = 1.9082079389E-01 + progress = 0.002035 -RE_060 = 1.9033460638E-01 + progress = 0.002548 -RE_061 = 1.8613578925E-01 + progress = 0.022060 -RE_062 = 1.8480962817E-01 + progress = 0.007125 -RE_063 = 1.8433479805E-01 + progress = 0.002569 -RE_064 = 1.8323235613E-01 + progress = 0.005981 -RE_065 = 1.8285375978E-01 + progress = 0.002066 -RE_066 = 1.8066039607E-01 + progress = 0.011995 -RE_067 = 1.8052191867E-01 + progress = 0.000767 -RE_068 = 1.7786248863E-01 + progress = 0.014732 -RE_069 = 1.7340515288E-01 + progress = 0.025061 -RE_070 = 1.7324017600E-01 + progress = 0.000951 -RE_071 = 1.7260665486E-01 + progress = 0.003657 -RE_072 = 1.6646320812E-01 + progress = 0.035592 -RE_073 = 1.5630765422E-01 + progress = 0.061008 -RE_074 = 1.4840069705E-01 + progress = 0.050586 -RE_075 = 1.4279401247E-01 + progress = 0.037781 -RE_076 = 1.3850540507E-01 + progress = 0.030034 -RE_077 = 1.3143503955E-01 + progress = 0.051048 -RE_078 = 1.2728466731E-01 + progress = 0.031577 -RE_079 = 1.2448460500E-01 + progress = 0.021998 -RE_080 = 1.2253005555E-01 + progress = 0.015701 -RE_081 = 1.2066562627E-01 + progress = 0.015216 -RE_082 = 1.1920599830E-01 + progress = 0.012096 -RE_083 = 1.1837911443E-01 + progress = 0.006937 -RE_084 = 1.1776094159E-01 + progress = 0.005222 -RE_085 = 1.1713559623E-01 + progress = 0.005310 -RE_086 = 1.1640730993E-01 + progress = 0.006217 -RE_087 = 1.1626315966E-01 + progress = 0.001238 -RE_088 = 1.1462479739E-01 + progress = 0.014092 -RE_089 = 1.1361690569E-01 + progress = 0.008793 -RE_090 = 1.1054960285E-01 + progress = 0.026997 -RE_091 = 1.0458635004E-01 + progress = 0.053942 -RE_092 = 1.0191823806E-01 + progress = 0.025511 -RE_093 = 1.0052712775E-01 + progress = 0.013649 -RE_094 = 9.9291639467E-02 + progress = 0.012290 -RE_095 = 9.8568013163E-02 + progress = 0.007288 -RE_096 = 9.8641440813E-02 - progress =-0.000745 -RE_097 = 9.8696223904E-02 - progress =-0.000555 -RE_098 = 9.8630524342E-02 -+ progress = 0.000666 -RE_099 = 9.8699674900E-02 - progress =-0.000701 -RE_100 = 9.8798479889E-02 - progress =-0.001001 -RE_101 = 9.8864562846E-02 - progress =-0.000669 -RE_102 = 9.8788447510E-02 -+ progress = 0.000770 -RE_103 = 9.9026675633E-02 - progress =-0.002411 -RE_104 = 9.8774765095E-02 -+ progress = 0.002544 -RE_105 = 9.8660662357E-02 -+ progress = 0.001155 -RE_106 = 9.8799626950E-02 - progress =-0.001409 -RE_107 = 9.8707811781E-02 -+ progress = 0.000929 -RE_108 = 9.8909419588E-02 - progress =-0.002042 -RE_109 = 9.8949604064E-02 - progress =-0.000406 -RE_110 = 9.9193524800E-02 - progress =-0.002465 -RE_111 = 9.9177956690E-02 -+ progress = 0.000157 -RE_112 = 9.9180905033E-02 - progress =-0.000030 -RE_113 = 9.9289123780E-02 - progress =-0.001091 -RE_114 = 9.9290019851E-02 - progress =-0.000009 -RE_115 = 9.9366428669E-02 - progress =-0.000770 -RE_116 = 9.9425023610E-02 - progress =-0.000590 -RE_117 = 9.9454683548E-02 - progress =-0.000298 -RE_118 = 9.9349834647E-02 -+ progress = 0.001054 -RE_119 = 9.9033104049E-02 -+ progress = 0.003188 -RE_120 = 9.8884383311E-02 -+ progress = 0.001502 -RE_121 = 9.8269952147E-02 + progress = 0.006214 -RE_122 = 9.7794754720E-02 + progress = 0.004836 -RE_123 = 9.7107781052E-02 + progress = 0.007025 -RE_124 = 9.6607726827E-02 + progress = 0.005149 -RE_125 = 9.6111585896E-02 + progress = 0.005136 -RE_126 = 9.4945482733E-02 + progress = 0.012133 -RE_127 = 9.4608306056E-02 + progress = 0.003551 -RE_128 = 9.4421655330E-02 + progress = 0.001973 -RE_129 = 9.4436629156E-02 - progress =-0.000159 -RE_130 = 9.3616651549E-02 + progress = 0.008683 -RE_131 = 9.3068752796E-02 + progress = 0.005853 -RE_132 = 9.2430361811E-02 + progress = 0.006859 -RE_133 = 9.1985462256E-02 + progress = 0.004813 -RE_134 = 9.1430976869E-02 + progress = 0.006028 -RE_135 = 9.1011286633E-02 + progress = 0.004590 -RE_136 = 9.0763134876E-02 + progress = 0.002727 -RE_137 = 9.0442487250E-02 + progress = 0.003533 -RE_138 = 9.0333657174E-02 + progress = 0.001203 -RE_139 = 9.0145847414E-02 + progress = 0.002079 -RE_140 = 9.0106565481E-02 + progress = 0.000436 -RE_141 = 9.0000603025E-02 + progress = 0.001176 -RE_142 = 9.0000561737E-02 + progress = 0.000000 -RE_143 = 9.0153528675E-02 - progress =-0.001700 -RE_144 = 9.0101406479E-02 -+ progress = 0.000578 -RE_145 = 9.0216585041E-02 - progress =-0.001278 -RE_146 = 9.0141693411E-02 -+ progress = 0.000830 -RE_147 = 8.9195982482E-02 + progress = 0.010491 -RE_148 = 8.8229886803E-02 + progress = 0.010831 -RE_149 = 8.7975330432E-02 + progress = 0.002885 -RE_150 = 8.7759386793E-02 + progress = 0.002455 -RE_151 = 8.7633373436E-02 + progress = 0.001436 -RE_152 = 8.7110272993E-02 + progress = 0.005969 -RE_153 = 8.5791848580E-02 + progress = 0.015135 -RE_154 = 8.5857302822E-02 - progress =-0.000763 -RE_155 = 8.5947660358E-02 - progress =-0.001052 -RE_156 = 8.5860267977E-02 -+ progress = 0.001017 -RE_157 = 8.5960032101E-02 - progress =-0.001162 -RE_158 = 8.6117219357E-02 - progress =-0.001829 -RE_159 = 8.6303367227E-02 - progress =-0.002162 -RE_160 = 8.6370666911E-02 - progress =-0.000780 -RE_161 = 8.6217578703E-02 -+ progress = 0.001772 -RE_162 = 8.5425465370E-02 + progress = 0.009187 -RE_163 = 8.4004827233E-02 + progress = 0.016630 -RE_164 = 8.3204179571E-02 + progress = 0.009531 -RE_165 = 8.2194494881E-02 + progress = 0.012135 -RE_166 = 8.1881532060E-02 + progress = 0.003808 -RE_167 = 8.1980522467E-02 - progress =-0.001209 -RE_168 = 8.1564255670E-02 + progress = 0.005078 -RE_169 = 8.2002733571E-02 - progress =-0.005376 -RE_170 = 8.1820975714E-02 -+ progress = 0.002216 -RE_171 = 8.1635318472E-02 -+ progress = 0.002269 -RE_172 = 8.2106344613E-02 - progress =-0.005770 -RE_173 = 8.2422152386E-02 - progress =-0.003846 -RE_174 = 8.2450252806E-02 - progress =-0.000341 -RE_175 = 8.2900271954E-02 - progress =-0.005458 -RE_176 = 8.3368558384E-02 - progress =-0.005649 -RE_177 = 8.3839927671E-02 - progress =-0.005654 -RE_178 = 8.4249139799E-02 - progress =-0.004881 -RE_179 = 8.4694255447E-02 - progress =-0.005283 -RE_180 = 8.4538923271E-02 -+ progress = 0.001834 -RE_181 = 8.4314144599E-02 -+ progress = 0.002659 -RE_182 = 8.4250344497E-02 -+ progress = 0.000757 -RE_183 = 8.3929542397E-02 -+ progress = 0.003808 -RE_184 = 8.3731872192E-02 -+ progress = 0.002355 -RE_185 = 8.3503642113E-02 -+ progress = 0.002726 -RE_186 = 8.3559337153E-02 - progress =-0.000667 -RE_187 = 8.3690050621E-02 - progress =-0.001564 -RE_188 = 8.3706327502E-02 - progress =-0.000194 -RE_189 = 8.3863062308E-02 - progress =-0.001872 -RE_190 = 8.3977941814E-02 - progress =-0.001370 -RE_191 = 8.2986833925E-02 -+ progress = 0.011802 -RE_192 = 8.2314738383E-02 -+ progress = 0.008099 -RE_193 = 8.1076804178E-02 + progress = 0.015039 -RE_194 = 7.7661864712E-02 + progress = 0.042120 -RE_195 = 7.7216647682E-02 + progress = 0.005733 -RE_196 = 7.5216692122E-02 + progress = 0.025901 -RE_197 = 6.7423726583E-02 + progress = 0.103607 -RE_198 = 6.4328396069E-02 + progress = 0.045909 -RE_199 = 6.2585470104E-02 + progress = 0.027094 -RE_200 = 5.5237386238E-02 + progress = 0.117409 -RE_201 = 5.0544774393E-02 + progress = 0.084954 -RE_202 = 4.8861635117E-02 + progress = 0.033300 -RE_203 = 4.5784986297E-02 + progress = 0.062967 -RE_204 = 4.4544901807E-02 + progress = 0.027085 -RE_205 = 4.3461845584E-02 + progress = 0.024314 -RE_206 = 4.2720999193E-02 + progress = 0.017046 -RE_207 = 4.2925792807E-02 - progress =-0.004794 -RE_208 = 4.3238837292E-02 - progress =-0.007293 -RE_209 = 4.3338529167E-02 - progress =-0.002306 -RE_210 = 4.3586057728E-02 - progress =-0.005712 -RE_211 = 4.3731351984E-02 - progress =-0.003334 -RE_212 = 4.3787381267E-02 - progress =-0.001281 -RE_213 = 4.3885132598E-02 - progress =-0.002232 -RE_214 = 4.3945648918E-02 - progress =-0.001379 -RE_215 = 4.4085594214E-02 - progress =-0.003185 -RE_216 = 4.3975275216E-02 -+ progress = 0.002502 -RE_217 = 4.2675731497E-02 + progress = 0.029552 -RE_218 = 4.0795228653E-02 + progress = 0.044065 -RE_219 = 4.0029960327E-02 + progress = 0.018759 -RE_220 = 3.9562261132E-02 + progress = 0.011684 -RE_221 = 3.9252146241E-02 + progress = 0.007839 -RE_222 = 3.9084458009E-02 + progress = 0.004272 -RE_223 = 3.8816142120E-02 + progress = 0.006865 -RE_224 = 3.8596876819E-02 + progress = 0.005649 -RE_225 = 3.8623824504E-02 - progress =-0.000698 -RE_226 = 3.8605271833E-02 -+ progress = 0.000480 -RE_227 = 3.8408578687E-02 + progress = 0.005095 -RE_228 = 3.7360946842E-02 + progress = 0.027276 -RE_229 = 3.7071830853E-02 + progress = 0.007738 -RE_230 = 3.7013783744E-02 + progress = 0.001566 -RE_231 = 3.6989254946E-02 + progress = 0.000663 -RE_232 = 3.6384923887E-02 + progress = 0.016338 -RE_233 = 3.6140336229E-02 + progress = 0.006722 -RE_234 = 3.5613583059E-02 + progress = 0.014575 -RE_235 = 3.4222446957E-02 + progress = 0.039062 -RE_236 = 3.3475580412E-02 + progress = 0.021824 -RE_237 = 3.1965762264E-02 + progress = 0.045102 -RE_238 = 3.1230092396E-02 + progress = 0.023014 -RE_239 = 3.1101041670E-02 + progress = 0.004132 -RE_240 = 3.0555853451E-02 + progress = 0.017530 -RE_241 = 3.0401225489E-02 + progress = 0.005061 -RE_242 = 2.8169720442E-02 + progress = 0.073402 -RE_243 = 2.7884709999E-02 + progress = 0.010118 -RE_244 = 2.7574859740E-02 + progress = 0.011112 -RE_245 = 2.7286181289E-02 + progress = 0.010469 -RE_246 = 2.6919934039E-02 + progress = 0.013422 -RE_247 = 2.6578983622E-02 + progress = 0.012665 -RE_248 = 2.3270270474E-02 + progress = 0.124486 -RE_249 = 1.9815755466E-02 + progress = 0.148452 -RE_250 = 1.8853613974E-02 + progress = 0.048554 -RE_251 = 1.8314232209E-02 + progress = 0.028609 -RE_252 = 1.6794131725E-02 + progress = 0.083001 -RE_253 = 1.6841868167E-02 - progress =-0.002842 -RE_254 = 1.6286779819E-02 + progress = 0.032959 -RE_255 = 1.6135436918E-02 + progress = 0.009292 -RE_256 = 1.5723476302E-02 + progress = 0.025531 -RE_257 = 1.5817904036E-02 - progress =-0.006006 -RE_258 = 1.5859776174E-02 - progress =-0.002647 -RE_259 = 1.5516603298E-02 + progress = 0.021638 -RE_260 = 1.5441806784E-02 + progress = 0.004820 -RE_261 = 1.5233737689E-02 + progress = 0.013474 -RE_262 = 1.4893380631E-02 + progress = 0.022342 -RE_263 = 1.4724738718E-02 + progress = 0.011323 -RE_264 = 1.4643673002E-02 + progress = 0.005505 -RE_265 = 1.4362815896E-02 + progress = 0.019179 -RE_266 = 1.4165149298E-02 + progress = 0.013762 -RE_267 = 1.4031283677E-02 + progress = 0.009450 -RE_268 = 1.3922090594E-02 + progress = 0.007782 -RE_269 = 1.3804499169E-02 + progress = 0.008446 -RE_270 = 1.3630753890E-02 + progress = 0.012586 -RE_271 = 1.3472378034E-02 + progress = 0.011619 -RE_272 = 1.3263792969E-02 + progress = 0.015482 -RE_273 = 1.3228110548E-02 + progress = 0.002690 -RE_274 = 1.3155784094E-02 + progress = 0.005468 -RE_275 = 1.3126116985E-02 + progress = 0.002255 -RE_276 = 1.3276582998E-02 - progress =-0.011463 -RE_277 = 1.3433740551E-02 - progress =-0.011837 -RE_278 = 1.3458177331E-02 - progress =-0.001819 -RE_279 = 1.3501223141E-02 - progress =-0.003198 -RE_280 = 1.3240072761E-02 -+ progress = 0.019343 -RE_281 = 1.2753043313E-02 + progress = 0.036784 -RE_282 = 1.2540790132E-02 + progress = 0.016643 -RE_283 = 1.2561755732E-02 - progress =-0.001672 -RE_284 = 1.2433542494E-02 + progress = 0.010207 -RE_285 = 1.2440890477E-02 - progress =-0.000591 -RE_286 = 1.2533671419E-02 - progress =-0.007458 -RE_287 = 1.2669530276E-02 - progress =-0.010840 -RE_288 = 1.2812436079E-02 - progress =-0.011279 -RE_289 = 1.2863809988E-02 - progress =-0.004010 -RE_290 = 1.3002048478E-02 - progress =-0.010746 -RE_291 = 1.3060602499E-02 - progress =-0.004503 -RE_292 = 1.3106423409E-02 - progress =-0.003508 -RE_293 = 1.3187577165E-02 - progress =-0.006192 -RE_294 = 1.3228996731E-02 - progress =-0.003141 -RE_295 = 1.3174839222E-02 -+ progress = 0.004094 -RE_296 = 1.3129963140E-02 -+ progress = 0.003406 -RE_297 = 1.3064594070E-02 -+ progress = 0.004979 -RE_298 = 1.2996964912E-02 -+ progress = 0.005177 -RE_299 = 1.2923759455E-02 -+ progress = 0.005633 -RE_300 = 1.2822036438E-02 -+ progress = 0.007871 -RE_301 = 1.2816282951E-02 -+ progress = 0.000449 -RE_302 = 1.2816084568E-02 -+ progress = 0.000015 -RE_303 = 1.2804942248E-02 -+ progress = 0.000869 -RE_304 = 1.2747357929E-02 -+ progress = 0.004497 -RE_305 = 1.2559436862E-02 -+ progress = 0.014742 -RE_306 = 1.2444177290E-02 -+ progress = 0.009177 -RE_307 = 1.2335616684E-02 + progress = 0.008724 -RE_308 = 1.1914906941E-02 + progress = 0.034105 -RE_309 = 1.1600773135E-02 + progress = 0.026365 -RE_310 = 1.1368641052E-02 + progress = 0.020010 -RE_311 = 1.1164975605E-02 + progress = 0.017915 -RE_312 = 1.1062143775E-02 + progress = 0.009210 -RE_313 = 1.1047132605E-02 + progress = 0.001357 -RE_314 = 1.0502665310E-02 + progress = 0.049286 -RE_315 = 1.0420623556E-02 + progress = 0.007812 -RE_316 = 1.0413964917E-02 + progress = 0.000639 -RE_317 = 9.5945453624E-03 + progress = 0.078685 -RE_318 = 8.5480093245E-03 + progress = 0.109076 -RE_319 = 8.3713247107E-03 + progress = 0.020670 -RE_320 = 8.2276078024E-03 + progress = 0.017168 -RE_321 = 7.9575235818E-03 + progress = 0.032827 -RE_322 = 7.3373457892E-03 + progress = 0.077936 -RE_323 = 7.1597699371E-03 + progress = 0.024202 -RE_324 = 7.0007617996E-03 + progress = 0.022209 -RE_325 = 6.8674150347E-03 + progress = 0.019047 -RE_326 = 6.5736254627E-03 + progress = 0.042780 -RE_327 = 6.5236632308E-03 + progress = 0.007600 -RE_328 = 6.4463042536E-03 + progress = 0.011858 -RE_329 = 6.4501342203E-03 - progress =-0.000594 -RE_330 = 6.4408001196E-03 + progress = 0.001447 -RE_331 = 6.4357954067E-03 + progress = 0.000777 -RE_332 = 6.2500768706E-03 + progress = 0.028857 -RE_333 = 6.2412975014E-03 + progress = 0.001405 -RE_334 = 6.2052201761E-03 + progress = 0.005780 -RE_335 = 6.2083361846E-03 - progress =-0.000502 -RE_336 = 6.1429865769E-03 + progress = 0.010526 -RE_337 = 6.0535181586E-03 + progress = 0.014564 -RE_338 = 6.0406281191E-03 + progress = 0.002129 -RE_339 = 6.0367035141E-03 + progress = 0.000650 -RE_340 = 6.0558528318E-03 - progress =-0.003172 -RE_341 = 6.0690391529E-03 - progress =-0.002177 -RE_342 = 6.0195154386E-03 + progress = 0.008160 -RE_343 = 5.9699778771E-03 + progress = 0.008229 -RE_344 = 5.9438534872E-03 + progress = 0.004376 -RE_345 = 5.9093041146E-03 + progress = 0.005813 -RE_346 = 5.8409921325E-03 + progress = 0.011560 -RE_347 = 5.5680847000E-03 + progress = 0.046723 -RE_348 = 5.2037869706E-03 + progress = 0.065426 -RE_349 = 5.0308108294E-03 + progress = 0.033240 -RE_350 = 4.7608865265E-03 + progress = 0.053654 -RE_351 = 4.5814743602E-03 + progress = 0.037685 -RE_352 = 4.4970229354E-03 + progress = 0.018433 -RE_353 = 4.5113642066E-03 - progress =-0.003189 -RE_354 = 4.4243370608E-03 + progress = 0.019291 -RE_355 = 4.3035498771E-03 + progress = 0.027301 -RE_356 = 4.2029535793E-03 + progress = 0.023375 -RE_357 = 3.8178602905E-03 + progress = 0.091624 -RE_358 = 3.7806215687E-03 + progress = 0.009754 -RE_359 = 3.6882160001E-03 + progress = 0.024442 -RE_360 = 3.5521011902E-03 + progress = 0.036905 -RE_361 = 3.5368332470E-03 + progress = 0.004298 -RE_362 = 3.4871787994E-03 + progress = 0.014039 -RE_363 = 3.4233139845E-03 + progress = 0.018314 -RE_364 = 3.3947937412E-03 + progress = 0.008331 -RE_365 = 3.3876494881E-03 + progress = 0.002104 -RE_366 = 3.3389046267E-03 + progress = 0.014389 -RE_367 = 3.3193544326E-03 + progress = 0.005855 -RE_368 = 3.2873790230E-03 + progress = 0.009633 -RE_369 = 3.2572424533E-03 + progress = 0.009167 -RE_370 = 3.2186035047E-03 + progress = 0.011862 -RE_371 = 3.2167944409E-03 + progress = 0.000562 -RE_372 = 3.1731496994E-03 + progress = 0.013568 -RE_373 = 3.1736777474E-03 - progress =-0.000166 -RE_374 = 3.1606904578E-03 + progress = 0.004092 -RE_375 = 3.0457081998E-03 + progress = 0.036379 -RE_376 = 3.0392506731E-03 + progress = 0.002120 -RE_377 = 2.9456349378E-03 + progress = 0.030802 -RE_378 = 2.8428804316E-03 + progress = 0.034884 -RE_379 = 2.8321364806E-03 + progress = 0.003779 -RE_380 = 2.7550609958E-03 + progress = 0.027215 -RE_381 = 2.7080537625E-03 + progress = 0.017062 -RE_382 = 2.5819411697E-03 + progress = 0.046569 -RE_383 = 2.5010362614E-03 + progress = 0.031335 -RE_384 = 2.4409682730E-03 + progress = 0.024017 -RE_385 = 2.3828720489E-03 + progress = 0.023800 -RE_386 = 2.3591335377E-03 + progress = 0.009962 -RE_387 = 2.3463043807E-03 + progress = 0.005438 -RE_388 = 2.3158114494E-03 + progress = 0.012996 -RE_389 = 2.3073611864E-03 + progress = 0.003649 -RE_390 = 2.3082266457E-03 - progress =-0.000375 -RE_391 = 2.3129030052E-03 - progress =-0.002026 -RE_392 = 2.3075812041E-03 -+ progress = 0.002301 -RE_393 = 2.3108779935E-03 - progress =-0.001429 -RE_394 = 2.3198309587E-03 - progress =-0.003874 -RE_395 = 2.3246132239E-03 - progress =-0.002061 -RE_396 = 2.3272071596E-03 - progress =-0.001116 -RE_397 = 2.3236774521E-03 -+ progress = 0.001517 -RE_398 = 2.3246544501E-03 - progress =-0.000420 -RE_399 = 2.3217830398E-03 -+ progress = 0.001235 -RE_400 = 2.3190817130E-03 -+ progress = 0.001163 -RE_401 = 2.2971792222E-03 + progress = 0.009444 -RE_402 = 2.2849807956E-03 + progress = 0.005310 -RE_403 = 2.2676170404E-03 + progress = 0.007599 -RE_404 = 2.1574526821E-03 + progress = 0.048582 -RE_405 = 2.1200516798E-03 + progress = 0.017336 -RE_406 = 2.0422716775E-03 + progress = 0.036688 -RE_407 = 1.9229196978E-03 + progress = 0.058441 -RE_408 = 1.8405729108E-03 + progress = 0.042824 -RE_409 = 1.8135071867E-03 + progress = 0.014705 -RE_410 = 1.8041117432E-03 + progress = 0.005181 -RE_411 = 1.7952962715E-03 + progress = 0.004886 -RE_412 = 1.7984998300E-03 - progress =-0.001784 -RE_413 = 1.8015846784E-03 - progress =-0.001715 -RE_414 = 1.8041907378E-03 - progress =-0.001447 -RE_415 = 1.8072287964E-03 - progress =-0.001684 -RE_416 = 1.7748578225E-03 + progress = 0.017912 -RE_417 = 1.7614746162E-03 + progress = 0.007540 -RE_418 = 1.7166686158E-03 + progress = 0.025437 -RE_419 = 1.6979319577E-03 + progress = 0.010915 -RE_420 = 1.6873768563E-03 + progress = 0.006216 -RE_421 = 1.6425782200E-03 + progress = 0.026549 -RE_422 = 1.6304881848E-03 + progress = 0.007360 -RE_423 = 1.6215250659E-03 + progress = 0.005497 -RE_424 = 1.5426938926E-03 + progress = 0.048615 -RE_425 = 1.5161922601E-03 + progress = 0.017179 -RE_426 = 1.4664401065E-03 + progress = 0.032814 -RE_427 = 1.4202043652E-03 + progress = 0.031529 -RE_428 = 1.3521291199E-03 + progress = 0.047933 -RE_429 = 1.2917731671E-03 + progress = 0.044638 -RE_430 = 1.2493243924E-03 + progress = 0.032861 -RE_431 = 1.2147100219E-03 + progress = 0.027706 -RE_432 = 1.1457950857E-03 + progress = 0.056734 -RE_433 = 1.1308509859E-03 + progress = 0.013043 -RE_434 = 1.0871650177E-03 + progress = 0.038631 -RE_435 = 1.0636162229E-03 + progress = 0.021661 -RE_436 = 1.0581489615E-03 + progress = 0.005140 -RE_437 = 1.0380470257E-03 + progress = 0.018997 -RE_438 = 1.0284028521E-03 + progress = 0.009291 -RE_439 = 1.0298514994E-03 - progress =-0.001409 -RE_440 = 1.0216028438E-03 + progress = 0.008010 -RE_441 = 1.0184441074E-03 + progress = 0.003092 -RE_442 = 1.0171261293E-03 + progress = 0.001294 -RE_443 = 1.0084355917E-03 + progress = 0.008544 -RE_444 = 1.0097974797E-03 - progress =-0.001350 -RE_445 = 9.9302369362E-04 + progress = 0.016611 -RE_446 = 9.3842221843E-04 + progress = 0.054985 -RE_447 = 9.1929151282E-04 + progress = 0.020386 -RE_448 = 8.4842027964E-04 + progress = 0.077093 -RE_449 = 8.4482644430E-04 + progress = 0.004236 -RE_450 = 8.3463044919E-04 + progress = 0.012069 -RE_451 = 8.3354535680E-04 + progress = 0.001300 -RE_452 = 8.0675216407E-04 + progress = 0.032144 -RE_453 = 7.9404634915E-04 + progress = 0.015749 -RE_454 = 7.8146414812E-04 + progress = 0.015846 -RE_455 = 7.5349081591E-04 + progress = 0.035796 -RE_456 = 7.4720492497E-04 + progress = 0.008342 -RE_457 = 7.3913892187E-04 + progress = 0.010795 -RE_458 = 7.3901649129E-04 + progress = 0.000166 -RE_459 = 7.3532338799E-04 + progress = 0.004997 -RE_460 = 7.3536748424E-04 - progress =-0.000060 -RE_461 = 7.3351975044E-04 + progress = 0.002513 -RE_462 = 7.3195447951E-04 + progress = 0.002134 -RE_463 = 7.2937515055E-04 + progress = 0.003524 -RE_464 = 7.2756554117E-04 + progress = 0.002481 -RE_465 = 7.1698033510E-04 + progress = 0.014549 -RE_466 = 6.9103669325E-04 + progress = 0.036185 -RE_467 = 6.6583379506E-04 + progress = 0.036471 -RE_468 = 6.2301269810E-04 + progress = 0.064312 -RE_469 = 5.9704701874E-04 + progress = 0.041678 -RE_470 = 5.8814706197E-04 + progress = 0.014907 -RE_471 = 5.7830348767E-04 + progress = 0.016737 -RE_472 = 5.4945921630E-04 + progress = 0.049877 -RE_473 = 5.2409070308E-04 + progress = 0.046170 -RE_474 = 5.0109641669E-04 + progress = 0.043875 -RE_475 = 5.0184392670E-04 - progress =-0.001492 -RE_476 = 4.9727513728E-04 + progress = 0.009104 -RE_477 = 4.8968470667E-04 + progress = 0.015264 -RE_478 = 4.7432864664E-04 + progress = 0.031359 -RE_479 = 4.6848179953E-04 + progress = 0.012327 -RE_480 = 4.6515274523E-04 + progress = 0.007106 -RE_481 = 4.5619008817E-04 + progress = 0.019268 -RE_482 = 4.4977834397E-04 + progress = 0.014055 -RE_483 = 4.5022530868E-04 - progress =-0.000994 -RE_484 = 4.4754962524E-04 + progress = 0.005943 -RE_485 = 4.4339237351E-04 + progress = 0.009289 -RE_486 = 4.4005318106E-04 + progress = 0.007531 -RE_487 = 4.3900788129E-04 + progress = 0.002375 -RE_488 = 4.1661970003E-04 + progress = 0.050997 -RE_489 = 4.1466679396E-04 + progress = 0.004688 -RE_490 = 4.1416520480E-04 + progress = 0.001210 -RE_491 = 4.1351821713E-04 + progress = 0.001562 -RE_492 = 4.1268122613E-04 + progress = 0.002024 -RE_493 = 3.7867292213E-04 + progress = 0.082408 -RE_494 = 3.6425930644E-04 + progress = 0.038063 -RE_495 = 3.6172343445E-04 + progress = 0.006962 -RE_496 = 3.5454184924E-04 + progress = 0.019854 -RE_497 = 3.5167966079E-04 + progress = 0.008073 -RE_498 = 3.4991533962E-04 + progress = 0.005017 -RE_499 = 3.4238679064E-04 + progress = 0.021515 -RE_500 = 3.3715153095E-04 + progress = 0.015290 -RE_501 = 3.3687003361E-04 + progress = 0.000835 -RE_502 = 3.2831673920E-04 + progress = 0.025390 -RE_503 = 3.1349699328E-04 + progress = 0.045139 -RE_504 = 3.1063611635E-04 + progress = 0.009126 -RE_505 = 3.0291382420E-04 + progress = 0.024860 -RE_506 = 3.0086468734E-04 + progress = 0.006765 -RE_507 = 2.9564103764E-04 + progress = 0.017362 -RE_508 = 2.9505703174E-04 + progress = 0.001975 -RE_509 = 2.9498328881E-04 + progress = 0.000250 -RE_510 = 2.8122106750E-04 + progress = 0.046654 -RE_511 = 2.7546860927E-04 + progress = 0.020455 -RE_512 = 2.6934532136E-04 + progress = 0.022229 -RE_513 = 2.6202646696E-04 + progress = 0.027173 -RE_514 = 2.5896925149E-04 + progress = 0.011668 -RE_515 = 2.5579495120E-04 + progress = 0.012257 -RE_516 = 2.5540597242E-04 + progress = 0.001521 -RE_517 = 2.5694541695E-04 - progress =-0.006027 -RE_518 = 2.5677765448E-04 -+ progress = 0.000653 -RE_519 = 2.5688085920E-04 - progress =-0.000402 -RE_520 = 2.5668027723E-04 -+ progress = 0.000781 -RE_521 = 2.5656888121E-04 -+ progress = 0.000434 -RE_522 = 2.5666685376E-04 - progress =-0.000382 -RE_523 = 2.5689815348E-04 - progress =-0.000901 -RE_524 = 2.5693617011E-04 - progress =-0.000148 -RE_525 = 2.5643077987E-04 -+ progress = 0.001967 -RE_526 = 2.5645795216E-04 - progress =-0.000106 -RE_527 = 2.5674753856E-04 - progress =-0.001129 -RE_528 = 2.5388317364E-04 + progress = 0.011156 -RE_529 = 2.5214118783E-04 + progress = 0.006861 -RE_530 = 2.5106548249E-04 + progress = 0.004266 -RE_531 = 2.4673487983E-04 + progress = 0.017249 -RE_532 = 2.4123581452E-04 + progress = 0.022287 -RE_533 = 2.4054965030E-04 + progress = 0.002844 -RE_534 = 2.3729724359E-04 + progress = 0.013521 -RE_535 = 2.3679674632E-04 + progress = 0.002109 -RE_536 = 2.3540471941E-04 + progress = 0.005879 -RE_537 = 2.3130520895E-04 + progress = 0.017415 -RE_538 = 2.3198087677E-04 - progress =-0.002921 -RE_539 = 2.3045286356E-04 + progress = 0.006587 -RE_540 = 2.3029789753E-04 + progress = 0.000672 -RE_541 = 2.3056915066E-04 - progress =-0.001178 -RE_542 = 2.3055857146E-04 -+ progress = 0.000046 -RE_543 = 2.2945686208E-04 + progress = 0.004778 -RE_544 = 2.2797583106E-04 + progress = 0.006455 -RE_545 = 2.2697320485E-04 + progress = 0.004398 -RE_546 = 2.2367578394E-04 + progress = 0.014528 -RE_547 = 2.2282326647E-04 + progress = 0.003811 -RE_548 = 2.2075396340E-04 + progress = 0.009287 -RE_549 = 2.2057118673E-04 + progress = 0.000828 -RE_550 = 2.1941290049E-04 + progress = 0.005251 -RE_551 = 2.1955871910E-04 - progress =-0.000665 -RE_552 = 2.1970438063E-04 - progress =-0.000663 -RE_553 = 2.1973793097E-04 - progress =-0.000153 -RE_554 = 2.1965338242E-04 -+ progress = 0.000385 -RE_555 = 2.1779435998E-04 + progress = 0.008463 -RE_556 = 2.1420630277E-04 + progress = 0.016475 -RE_557 = 2.1194470837E-04 + progress = 0.010558 -RE_558 = 2.0764932206E-04 + progress = 0.020267 -RE_559 = 2.0350396240E-04 + progress = 0.019963 -RE_560 = 2.0286579740E-04 + progress = 0.003136 -RE_561 = 2.0213863519E-04 + progress = 0.003584 -RE_562 = 1.9500131016E-04 + progress = 0.035309 -RE_563 = 1.8983343136E-04 + progress = 0.026502 -RE_564 = 1.8957937332E-04 + progress = 0.001338 -RE_565 = 1.8360331218E-04 + progress = 0.031523 -RE_566 = 1.7918190497E-04 + progress = 0.024081 -RE_567 = 1.7781235198E-04 + progress = 0.007643 -RE_568 = 1.7555425281E-04 + progress = 0.012699 -RE_569 = 1.7247595674E-04 + progress = 0.017535 -RE_570 = 1.5887350127E-04 + progress = 0.078866 -RE_571 = 1.4697361001E-04 + progress = 0.074902 -RE_572 = 1.3492952702E-04 + progress = 0.081947 -RE_573 = 1.2284713678E-04 + progress = 0.089546 -RE_574 = 1.2030610242E-04 + progress = 0.020685 -RE_575 = 1.1379682275E-04 + progress = 0.054106 -RE_576 = 1.1178374849E-04 + progress = 0.017690 -RE_577 = 1.1218426649E-04 - progress =-0.003583 -RE_578 = 1.1188399186E-04 -+ progress = 0.002677 -RE_579 = 1.1242242532E-04 - progress =-0.004812 -RE_580 = 1.1250094011E-04 - progress =-0.000698 -RE_581 = 1.1367012208E-04 - progress =-0.010393 -RE_582 = 1.1390788109E-04 - progress =-0.002092 -RE_583 = 1.1312290913E-04 -+ progress = 0.006891 -RE_584 = 1.1262654100E-04 -+ progress = 0.004388 -RE_585 = 1.1129308979E-04 + progress = 0.011840 -RE_586 = 1.0904093839E-04 + progress = 0.020236 -RE_587 = 1.0719230789E-04 + progress = 0.016954 -RE_588 = 1.0577654004E-04 + progress = 0.013208 -RE_589 = 1.0423716317E-04 + progress = 0.014553 -RE_590 = 1.0211786652E-04 + progress = 0.020331 -RE_591 = 1.0034513173E-04 + progress = 0.017360 -RE_592 = 9.8085068031E-05 + progress = 0.022523 -RE_593 = 9.5039066799E-05 + progress = 0.031055 -RE_594 = 9.4353343131E-05 + progress = 0.007215 -RE_595 = 9.4214372453E-05 + progress = 0.001473 -RE_596 = 9.4122443336E-05 + progress = 0.000976 -RE_597 = 9.4091990347E-05 + progress = 0.000324 -RE_598 = 9.4104706330E-05 - progress =-0.000135 -RE_599 = 9.3798186710E-05 + progress = 0.003257 -RE_600 = 9.3362506436E-05 + progress = 0.004645 -RE_601 = 9.3428026491E-05 - progress =-0.000702 -RE_602 = 9.2788508867E-05 + progress = 0.006845 -RE_603 = 9.1047326651E-05 + progress = 0.018765 -RE_604 = 9.0069259081E-05 + progress = 0.010742 -RE_605 = 8.9190896540E-05 + progress = 0.009752 -RE_606 = 8.8149318520E-05 + progress = 0.011678 -RE_607 = 8.7482782906E-05 + progress = 0.007561 -RE_608 = 8.7320248832E-05 + progress = 0.001858 -RE_609 = 8.6018871073E-05 + progress = 0.014904 -RE_610 = 8.6145953440E-05 - progress =-0.001477 -RE_611 = 8.5982884548E-05 + progress = 0.001893 -RE_612 = 8.5656458283E-05 + progress = 0.003796 -RE_613 = 8.5988017724E-05 - progress =-0.003871 -RE_614 = 8.6065746901E-05 - progress =-0.000904 -RE_615 = 8.5695375361E-05 -+ progress = 0.004303 -RE_616 = 8.3336028287E-05 + progress = 0.027532 -RE_617 = 8.1360876085E-05 + progress = 0.023701 -RE_618 = 7.7015567477E-05 + progress = 0.053408 -RE_619 = 7.4608667544E-05 + progress = 0.031252 -RE_620 = 7.4604617348E-05 + progress = 0.000054 -RE_621 = 7.4298443728E-05 + progress = 0.004104 -RE_622 = 7.4073975459E-05 + progress = 0.003021 -RE_623 = 7.3931088781E-05 + progress = 0.001929 -RE_624 = 7.4039952556E-05 - progress =-0.001473 -RE_625 = 7.4210996017E-05 - progress =-0.002310 -RE_626 = 7.4012211500E-05 -+ progress = 0.002679 -RE_627 = 7.4043252734E-05 - progress =-0.000419 -RE_628 = 7.4159501124E-05 - progress =-0.001570 -RE_629 = 7.4122660226E-05 -+ progress = 0.000497 -RE_630 = 7.4430527846E-05 - progress =-0.004153 -RE_631 = 7.4540226140E-05 - progress =-0.001474 -RE_632 = 7.4564445297E-05 - progress =-0.000325 -RE_633 = 7.4538996772E-05 -+ progress = 0.000341 -RE_634 = 7.4661988213E-05 - progress =-0.001650 -RE_635 = 7.4686501337E-05 - progress =-0.000328 -RE_636 = 7.4524697931E-05 -+ progress = 0.002166 -RE_637 = 7.4409731581E-05 -+ progress = 0.001543 -RE_638 = 7.4198629854E-05 -+ progress = 0.002837 -RE_639 = 7.3862711353E-05 + progress = 0.004527 -RE_640 = 7.3541928211E-05 + progress = 0.004343 -RE_641 = 7.3109855736E-05 + progress = 0.005875 -RE_642 = 7.2773055136E-05 + progress = 0.004607 -RE_643 = 7.2474224805E-05 + progress = 0.004106 -RE_644 = 7.2306653955E-05 + progress = 0.002312 -RE_645 = 7.2104201924E-05 + progress = 0.002800 -RE_646 = 7.2060677112E-05 + progress = 0.000604 -RE_647 = 7.2071573578E-05 - progress =-0.000151 -RE_648 = 7.2064404407E-05 -+ progress = 0.000099 -RE_649 = 7.2066182587E-05 - progress =-0.000025 -RE_650 = 7.2084272278E-05 - progress =-0.000251 -RE_651 = 7.1643718556E-05 + progress = 0.006112 -RE_652 = 7.0949925740E-05 + progress = 0.009684 -RE_653 = 6.9629600097E-05 + progress = 0.018609 -RE_654 = 6.6329163877E-05 + progress = 0.047400 -RE_655 = 6.3888178660E-05 + progress = 0.036801 -RE_656 = 6.1858460464E-05 + progress = 0.031770 -RE_657 = 5.9953105287E-05 + progress = 0.030802 -RE_658 = 5.9817163941E-05 + progress = 0.002267 -RE_659 = 5.9068655588E-05 + progress = 0.012513 -RE_660 = 5.8489395359E-05 + progress = 0.009807 -RE_661 = 5.7716876915E-05 + progress = 0.013208 -RE_662 = 5.7148342766E-05 + progress = 0.009850 -RE_663 = 5.5517462263E-05 + progress = 0.028538 -RE_664 = 5.0640411619E-05 + progress = 0.087847 -RE_665 = 4.9380286813E-05 + progress = 0.024884 -RE_666 = 4.6010204078E-05 + progress = 0.068248 -RE_667 = 4.4987721979E-05 + progress = 0.022223 -RE_668 = 4.2516287149E-05 + progress = 0.054936 -RE_669 = 3.9780438003E-05 + progress = 0.064348 -RE_670 = 3.9485857146E-05 + progress = 0.007405 -RE_671 = 3.8183869376E-05 + progress = 0.032974 -RE_672 = 3.6313121848E-05 + progress = 0.048993 -RE_673 = 3.5740013650E-05 + progress = 0.015782 -RE_674 = 3.4657774620E-05 + progress = 0.030281 -RE_675 = 3.4398736894E-05 + progress = 0.007474 -RE_676 = 3.2147589382E-05 + progress = 0.065443 -RE_677 = 3.1697717379E-05 + progress = 0.013994 -RE_678 = 2.7781722884E-05 + progress = 0.123542 -RE_679 = 2.7834175684E-05 - progress =-0.001888 -RE_680 = 2.7795542872E-05 -+ progress = 0.001388 -RE_681 = 2.7602907120E-05 + progress = 0.006930 -RE_682 = 2.7857076223E-05 - progress =-0.009208 -RE_683 = 2.7507405107E-05 + progress = 0.012552 -RE_684 = 2.6795356164E-05 + progress = 0.025886 -RE_685 = 2.6194763294E-05 + progress = 0.022414 -RE_686 = 2.5630555560E-05 + progress = 0.021539 -RE_687 = 2.5083496730E-05 + progress = 0.021344 -RE_688 = 2.4877608515E-05 + progress = 0.008208 -RE_689 = 2.4761400788E-05 + progress = 0.004671 -RE_690 = 2.4827624850E-05 - progress =-0.002674 -RE_691 = 2.4889771834E-05 - progress =-0.002503 -RE_692 = 2.4979716984E-05 - progress =-0.003614 -RE_693 = 2.4925710055E-05 -+ progress = 0.002162 -RE_694 = 2.4848342928E-05 -+ progress = 0.003104 -RE_695 = 2.4819357051E-05 -+ progress = 0.001167 -RE_696 = 2.4807955421E-05 -+ progress = 0.000459 -RE_697 = 2.4788975387E-05 -+ progress = 0.000765 -RE_698 = 2.4488726330E-05 + progress = 0.012112 -RE_699 = 2.4426998750E-05 + progress = 0.002521 -RE_700 = 2.4419148837E-05 + progress = 0.000321 -RE_701 = 2.4020541589E-05 + progress = 0.016324 -RE_702 = 2.3794469503E-05 + progress = 0.009412 -RE_703 = 2.3774654710E-05 + progress = 0.000833 -RE_704 = 2.3605662127E-05 + progress = 0.007108 -RE_705 = 2.3523499734E-05 + progress = 0.003481 -RE_706 = 2.3475800101E-05 + progress = 0.002028 -RE_707 = 2.3413540776E-05 + progress = 0.002652 -RE_708 = 2.3404583982E-05 + progress = 0.000383 -RE_709 = 2.3417389244E-05 - progress =-0.000547 -RE_710 = 2.3397521114E-05 + progress = 0.000848 -RE_711 = 2.3411368760E-05 - progress =-0.000592 -RE_712 = 2.3344556382E-05 + progress = 0.002854 -RE_713 = 2.2408390136E-05 + progress = 0.040102 -RE_714 = 2.2092550691E-05 + progress = 0.014095 -RE_715 = 2.2015436698E-05 + progress = 0.003490 -RE_716 = 2.1735843418E-05 + progress = 0.012700 -RE_717 = 2.1559372205E-05 + progress = 0.008119 -RE_718 = 2.1320804085E-05 + progress = 0.011066 -RE_719 = 2.1088715076E-05 + progress = 0.010886 -RE_720 = 2.0691101830E-05 + progress = 0.018854 -RE_721 = 2.0678106511E-05 + progress = 0.000628 -RE_722 = 2.0423933991E-05 + progress = 0.012292 -RE_723 = 2.0133836095E-05 + progress = 0.014204 -RE_724 = 2.0185912843E-05 - progress =-0.002587 -RE_725 = 2.0064414340E-05 + progress = 0.006019 -RE_726 = 2.0018794910E-05 + progress = 0.002274 -RE_727 = 1.9633869024E-05 + progress = 0.019228 -RE_728 = 1.9631943599E-05 + progress = 0.000098 -RE_729 = 1.9586262183E-05 + progress = 0.002327 -RE_730 = 1.9557309551E-05 + progress = 0.001478 -RE_731 = 1.9214413522E-05 + progress = 0.017533 -RE_732 = 1.9128716348E-05 + progress = 0.004460 -RE_733 = 1.9111830158E-05 + progress = 0.000883 -RE_734 = 1.9036456430E-05 + progress = 0.003944 -RE_735 = 1.9013440370E-05 + progress = 0.001209 -RE_736 = 1.8961204523E-05 + progress = 0.002747 -RE_737 = 1.8776296671E-05 + progress = 0.009752 -RE_738 = 1.8705351586E-05 + progress = 0.003778 -RE_739 = 1.8236567723E-05 + progress = 0.025061 -RE_740 = 1.8076972864E-05 + progress = 0.008751 -RE_741 = 1.7800630480E-05 + progress = 0.015287 -RE_742 = 1.7586840880E-05 + progress = 0.012010 -RE_743 = 1.7548285670E-05 + progress = 0.002192 -RE_744 = 1.7495102734E-05 + progress = 0.003031 -RE_745 = 1.7457806653E-05 + progress = 0.002132 -RE_746 = 1.7358867882E-05 + progress = 0.005667 -RE_747 = 1.7262535267E-05 + progress = 0.005549 -RE_748 = 1.7070150702E-05 + progress = 0.011145 -RE_749 = 1.6893990711E-05 + progress = 0.010320 -RE_750 = 1.6787142523E-05 + progress = 0.006325 -RE_751 = 1.6697287547E-05 + progress = 0.005353 -RE_752 = 1.6687389469E-05 + progress = 0.000593 -RE_753 = 1.6687696573E-05 - progress =-0.000018 -RE_754 = 1.6693263697E-05 - progress =-0.000334 -RE_755 = 1.6699770710E-05 - progress =-0.000390 -RE_756 = 1.6751816730E-05 - progress =-0.003117 -RE_757 = 1.6100520464E-05 + progress = 0.038879 -RE_758 = 1.5945495941E-05 + progress = 0.009629 -RE_759 = 1.5410768533E-05 + progress = 0.033535 -RE_760 = 1.5019323348E-05 + progress = 0.025401 -RE_761 = 1.4778894663E-05 + progress = 0.016008 -RE_762 = 1.4776597898E-05 + progress = 0.000155 -RE_763 = 1.4641495510E-05 + progress = 0.009143 -RE_764 = 1.4602945827E-05 + progress = 0.002633 -RE_765 = 1.4429779045E-05 + progress = 0.011858 -RE_766 = 1.4403485570E-05 + progress = 0.001822 -RE_767 = 1.1567221047E-05 + progress = 0.196915 -RE_768 = 1.0551010835E-05 + progress = 0.087853 -RE_769 = 1.0600817415E-05 - progress =-0.004721 -RE_770 = 1.0671785257E-05 - progress =-0.006695 -RE_771 = 1.0558559977E-05 -+ progress = 0.010610 -RE_772 = 1.0125825557E-05 + progress = 0.040984 -RE_773 = 1.0096343825E-05 + progress = 0.002912 -RE_774 = 1.0127489137E-05 - progress =-0.003085 -RE_775 = 1.0100187773E-05 -+ progress = 0.002696 -RE_776 = 1.0049476027E-05 + progress = 0.005021 -RE_777 = 1.0043636908E-05 + progress = 0.000581 -RE_778 = 1.0052112595E-05 - progress =-0.000844 -RE_779 = 1.0088186122E-05 - progress =-0.003589 -RE_780 = 1.0075594697E-05 -+ progress = 0.001248 -RE_781 = 9.8355133893E-06 + progress = 0.023828 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 781 -Total number of matrix-vector products: 781 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 2.5143 ---Everything below is processor times-- -Total time: 2.4107 - Initialization time: 0.1250 - init interaction: 0.0000 - init Dmatrix: 0.0068 - FFT setup: 0.1173 - make particle: 0.0002 - Internal fields: 2.2849 - one solution: 2.2849 - matvec products: 2.1774 - incident beam: 0.0016 - init solver: 0.0034 - one iteration: 0.0034 - matvec products: 0.0032 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.25/CrossSec-Y deleted file mode 100644 index 6c6ea23a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.25/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.463950577e-24 -Qext = 8.204531788e-29 -Cabs = 9.915544904e-25 -Qabs = 5.557045751e-29 -Cenh = 1.4639505775E-24 -Crad = 4.7239608708E-25 - -EELS and Cathodoluminescence - -Peels = 3.2436042422E-03 -Pcl = 1.0466650826E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.25/log deleted file mode 100644 index edcc0f89..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.25/log +++ /dev/null @@ -1,721 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.25 -grid 16 -lambda 381.4898413034192 -m 0.05 1.86 ' -lambda: 381.4898413 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 0.05+1.86i -Dipoles/lambda: 40.6922 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.241247141 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:595.2178138+50.86991698i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 8.4273781342E-01 + progress = 0.157262 -RE_002 = 7.2512168950E-01 + progress = 0.139564 -RE_003 = 7.3872442736E-01 - progress =-0.018759 -RE_004 = 7.3089068233E-01 -+ progress = 0.010604 -RE_005 = 7.2579357174E-01 -+ progress = 0.006974 -RE_006 = 7.2243068114E-01 + progress = 0.004633 -RE_007 = 7.2577351688E-01 - progress =-0.004627 -RE_008 = 7.0444386276E-01 + progress = 0.029389 -RE_009 = 6.8462435058E-01 + progress = 0.028135 -RE_010 = 6.0463112503E-01 + progress = 0.116843 -RE_011 = 5.9542367919E-01 + progress = 0.015228 -RE_012 = 5.6251350916E-01 + progress = 0.055272 -RE_013 = 5.1215872912E-01 + progress = 0.089517 -RE_014 = 5.0562514406E-01 + progress = 0.012757 -RE_015 = 4.9831209623E-01 + progress = 0.014463 -RE_016 = 4.9299511327E-01 + progress = 0.010670 -RE_017 = 4.6430353385E-01 + progress = 0.058199 -RE_018 = 4.3403349389E-01 + progress = 0.065195 -RE_019 = 4.0862788526E-01 + progress = 0.058534 -RE_020 = 3.8699942679E-01 + progress = 0.052929 -RE_021 = 3.6876173570E-01 + progress = 0.047126 -RE_022 = 3.4160728905E-01 + progress = 0.073637 -RE_023 = 3.2820223631E-01 + progress = 0.039241 -RE_024 = 3.1584582400E-01 + progress = 0.037649 -RE_025 = 3.1666858992E-01 - progress =-0.002605 -RE_026 = 3.1786934949E-01 - progress =-0.003792 -RE_027 = 3.1375025714E-01 + progress = 0.012958 -RE_028 = 3.0727897580E-01 + progress = 0.020626 -RE_029 = 3.0146788246E-01 + progress = 0.018911 -RE_030 = 3.0062008285E-01 + progress = 0.002812 -RE_031 = 2.9566169098E-01 + progress = 0.016494 -RE_032 = 2.9660743269E-01 - progress =-0.003199 -RE_033 = 2.9696905013E-01 - progress =-0.001219 -RE_034 = 2.9861223186E-01 - progress =-0.005533 -RE_035 = 2.9681263902E-01 -+ progress = 0.006027 -RE_036 = 2.9443622266E-01 + progress = 0.008006 -RE_037 = 2.9326659758E-01 + progress = 0.003972 -RE_038 = 2.9146815814E-01 + progress = 0.006132 -RE_039 = 2.8978587870E-01 + progress = 0.005772 -RE_040 = 2.9034587180E-01 - progress =-0.001932 -RE_041 = 2.8715596003E-01 + progress = 0.010987 -RE_042 = 2.8048709872E-01 + progress = 0.023224 -RE_043 = 2.7817876554E-01 + progress = 0.008230 -RE_044 = 2.7552391498E-01 + progress = 0.009544 -RE_045 = 2.6355302738E-01 + progress = 0.043448 -RE_046 = 2.5427465677E-01 + progress = 0.035205 -RE_047 = 2.5096385770E-01 + progress = 0.013021 -RE_048 = 2.4977767125E-01 + progress = 0.004727 -RE_049 = 2.4930062445E-01 + progress = 0.001910 -RE_050 = 2.4830979896E-01 + progress = 0.003974 -RE_051 = 2.4000367011E-01 + progress = 0.033451 -RE_052 = 2.3073606652E-01 + progress = 0.038614 -RE_053 = 2.2358160367E-01 + progress = 0.031007 -RE_054 = 2.1455847207E-01 + progress = 0.040357 -RE_055 = 2.1178170491E-01 + progress = 0.012942 -RE_056 = 2.0880080734E-01 + progress = 0.014075 -RE_057 = 2.0728707091E-01 + progress = 0.007250 -RE_058 = 2.0459977268E-01 + progress = 0.012964 -RE_059 = 2.0238963452E-01 + progress = 0.010802 -RE_060 = 1.9953843413E-01 + progress = 0.014088 -RE_061 = 1.9520579692E-01 + progress = 0.021713 -RE_062 = 1.9365854952E-01 + progress = 0.007926 -RE_063 = 1.9238093502E-01 + progress = 0.006597 -RE_064 = 1.9118917910E-01 + progress = 0.006195 -RE_065 = 1.9095320028E-01 + progress = 0.001234 -RE_066 = 1.9218481258E-01 - progress =-0.006450 -RE_067 = 1.8071600168E-01 + progress = 0.059676 -RE_068 = 1.7882129666E-01 + progress = 0.010484 -RE_069 = 1.7324857717E-01 + progress = 0.031164 -RE_070 = 1.6537545534E-01 + progress = 0.045444 -RE_071 = 1.6140871851E-01 + progress = 0.023986 -RE_072 = 1.5622888769E-01 + progress = 0.032091 -RE_073 = 1.5007250458E-01 + progress = 0.039406 -RE_074 = 1.4740138319E-01 + progress = 0.017799 -RE_075 = 1.3994308842E-01 + progress = 0.050599 -RE_076 = 1.3816410533E-01 + progress = 0.012712 -RE_077 = 1.3487148919E-01 + progress = 0.023831 -RE_078 = 1.3316336818E-01 + progress = 0.012665 -RE_079 = 1.3025707603E-01 + progress = 0.021825 -RE_080 = 1.2783069673E-01 + progress = 0.018628 -RE_081 = 1.2643427183E-01 + progress = 0.010924 -RE_082 = 1.2577461927E-01 + progress = 0.005217 -RE_083 = 1.2631124991E-01 - progress =-0.004267 -RE_084 = 1.2739873359E-01 - progress =-0.008610 -RE_085 = 1.2774490230E-01 - progress =-0.002717 -RE_086 = 1.2702483024E-01 -+ progress = 0.005637 -RE_087 = 1.2734061089E-01 - progress =-0.002486 -RE_088 = 1.2728437310E-01 -+ progress = 0.000442 -RE_089 = 1.2740571234E-01 - progress =-0.000953 -RE_090 = 1.2249616357E-01 + progress = 0.038535 -RE_091 = 1.1264659241E-01 + progress = 0.080407 -RE_092 = 1.0880954404E-01 + progress = 0.034063 -RE_093 = 1.0248477786E-01 + progress = 0.058127 -RE_094 = 9.6513448279E-02 + progress = 0.058266 -RE_095 = 9.4301079289E-02 + progress = 0.022923 -RE_096 = 9.4243200228E-02 + progress = 0.000614 -RE_097 = 8.8900044408E-02 + progress = 0.056695 -RE_098 = 8.6889447370E-02 + progress = 0.022616 -RE_099 = 8.5296726687E-02 + progress = 0.018330 -RE_100 = 8.4490909974E-02 + progress = 0.009447 -RE_101 = 8.4377443524E-02 + progress = 0.001343 -RE_102 = 8.2708458378E-02 + progress = 0.019780 -RE_103 = 8.2649912130E-02 + progress = 0.000708 -RE_104 = 8.2053351727E-02 + progress = 0.007218 -RE_105 = 8.1140333445E-02 + progress = 0.011127 -RE_106 = 7.9742710841E-02 + progress = 0.017225 -RE_107 = 7.8810917841E-02 + progress = 0.011685 -RE_108 = 7.6709520674E-02 + progress = 0.026664 -RE_109 = 7.5694827015E-02 + progress = 0.013228 -RE_110 = 7.5430347880E-02 + progress = 0.003494 -RE_111 = 7.5335635080E-02 + progress = 0.001256 -RE_112 = 7.4791939800E-02 + progress = 0.007217 -RE_113 = 7.5062305199E-02 - progress =-0.003615 -RE_114 = 7.5242677228E-02 - progress =-0.002403 -RE_115 = 7.4394539286E-02 + progress = 0.011272 -RE_116 = 7.4364017395E-02 + progress = 0.000410 -RE_117 = 7.3911628177E-02 + progress = 0.006083 -RE_118 = 7.3745767557E-02 + progress = 0.002244 -RE_119 = 7.3085122900E-02 + progress = 0.008958 -RE_120 = 7.0753030489E-02 + progress = 0.031909 -RE_121 = 7.0285297405E-02 + progress = 0.006611 -RE_122 = 6.9437882932E-02 + progress = 0.012057 -RE_123 = 6.9116742620E-02 + progress = 0.004625 -RE_124 = 6.8503110540E-02 + progress = 0.008878 -RE_125 = 6.8398624499E-02 + progress = 0.001525 -RE_126 = 6.6773357912E-02 + progress = 0.023762 -RE_127 = 6.4117204941E-02 + progress = 0.039779 -RE_128 = 6.3981704177E-02 + progress = 0.002113 -RE_129 = 6.3017473291E-02 + progress = 0.015070 -RE_130 = 6.0206171135E-02 + progress = 0.044611 -RE_131 = 5.6407413792E-02 + progress = 0.063096 -RE_132 = 5.4375133512E-02 + progress = 0.036029 -RE_133 = 5.3951973906E-02 + progress = 0.007782 -RE_134 = 5.3175818111E-02 + progress = 0.014386 -RE_135 = 5.2716399332E-02 + progress = 0.008640 -RE_136 = 5.2396107202E-02 + progress = 0.006076 -RE_137 = 5.2148115565E-02 + progress = 0.004733 -RE_138 = 5.2036475402E-02 + progress = 0.002141 -RE_139 = 5.2166919786E-02 - progress =-0.002507 -RE_140 = 5.2365881539E-02 - progress =-0.003814 -RE_141 = 5.2430181785E-02 - progress =-0.001228 -RE_142 = 5.2517809115E-02 - progress =-0.001671 -RE_143 = 5.2246575338E-02 -+ progress = 0.005165 -RE_144 = 5.2144961595E-02 -+ progress = 0.001945 -RE_145 = 5.1599087435E-02 + progress = 0.010468 -RE_146 = 5.1311504172E-02 + progress = 0.005573 -RE_147 = 5.1021224212E-02 + progress = 0.005657 -RE_148 = 5.0865974227E-02 + progress = 0.003043 -RE_149 = 5.0718939417E-02 + progress = 0.002891 -RE_150 = 5.0732696859E-02 - progress =-0.000271 -RE_151 = 5.0416400501E-02 + progress = 0.006235 -RE_152 = 5.0267056338E-02 + progress = 0.002962 -RE_153 = 4.9789915627E-02 + progress = 0.009492 -RE_154 = 4.9958215669E-02 - progress =-0.003380 -RE_155 = 4.9928696365E-02 -+ progress = 0.000591 -RE_156 = 4.9482921179E-02 + progress = 0.008928 -RE_157 = 4.9719892181E-02 - progress =-0.004789 -RE_158 = 4.9702173921E-02 -+ progress = 0.000356 -RE_159 = 4.9758529058E-02 - progress =-0.001134 -RE_160 = 4.9654981730E-02 -+ progress = 0.002081 -RE_161 = 4.9606836642E-02 -+ progress = 0.000970 -RE_162 = 4.9410897778E-02 + progress = 0.003950 -RE_163 = 4.9362872490E-02 + progress = 0.000972 -RE_164 = 4.9448157706E-02 - progress =-0.001728 -RE_165 = 4.9626432275E-02 - progress =-0.003605 -RE_166 = 4.9728536769E-02 - progress =-0.002057 -RE_167 = 4.9769201302E-02 - progress =-0.000818 -RE_168 = 4.9956514097E-02 - progress =-0.003764 -RE_169 = 5.0088150325E-02 - progress =-0.002635 -RE_170 = 5.0325035426E-02 - progress =-0.004729 -RE_171 = 5.0250822774E-02 -+ progress = 0.001475 -RE_172 = 5.0119439619E-02 -+ progress = 0.002615 -RE_173 = 5.0130697661E-02 - progress =-0.000225 -RE_174 = 4.9518433947E-02 -+ progress = 0.012213 -RE_175 = 4.8883840078E-02 + progress = 0.012815 -RE_176 = 4.8430101986E-02 + progress = 0.009282 -RE_177 = 4.7354517582E-02 + progress = 0.022209 -RE_178 = 4.6478477252E-02 + progress = 0.018500 -RE_179 = 4.6432366802E-02 + progress = 0.000992 -RE_180 = 4.6212629375E-02 + progress = 0.004732 -RE_181 = 4.6105326194E-02 + progress = 0.002322 -RE_182 = 4.6126519474E-02 - progress =-0.000460 -RE_183 = 4.6128592834E-02 - progress =-0.000045 -RE_184 = 4.6172165820E-02 - progress =-0.000945 -RE_185 = 4.5927308539E-02 + progress = 0.005303 -RE_186 = 4.5221673682E-02 + progress = 0.015364 -RE_187 = 4.4722738278E-02 + progress = 0.011033 -RE_188 = 4.4187645749E-02 + progress = 0.011965 -RE_189 = 4.2343586078E-02 + progress = 0.041732 -RE_190 = 3.9994431360E-02 + progress = 0.055478 -RE_191 = 3.9429645928E-02 + progress = 0.014122 -RE_192 = 3.7233671767E-02 + progress = 0.055693 -RE_193 = 3.6908527061E-02 + progress = 0.008733 -RE_194 = 3.6120002453E-02 + progress = 0.021364 -RE_195 = 3.5490754913E-02 + progress = 0.017421 -RE_196 = 3.5401023297E-02 + progress = 0.002528 -RE_197 = 3.5326971822E-02 + progress = 0.002092 -RE_198 = 3.5053618501E-02 + progress = 0.007738 -RE_199 = 3.4808235694E-02 + progress = 0.007000 -RE_200 = 3.4837412777E-02 - progress =-0.000838 -RE_201 = 3.4814957175E-02 -+ progress = 0.000645 -RE_202 = 3.4810103905E-02 -+ progress = 0.000139 -RE_203 = 3.4721984229E-02 + progress = 0.002531 -RE_204 = 3.4720775226E-02 + progress = 0.000035 -RE_205 = 3.4663414275E-02 + progress = 0.001652 -RE_206 = 3.4417500919E-02 + progress = 0.007094 -RE_207 = 3.4393222978E-02 + progress = 0.000705 -RE_208 = 3.4398935242E-02 - progress =-0.000166 -RE_209 = 3.3972771737E-02 + progress = 0.012389 -RE_210 = 3.3485820829E-02 + progress = 0.014334 -RE_211 = 3.3295002149E-02 + progress = 0.005698 -RE_212 = 3.3016534128E-02 + progress = 0.008364 -RE_213 = 3.2613465434E-02 + progress = 0.012208 -RE_214 = 3.2439856812E-02 + progress = 0.005323 -RE_215 = 3.2417015026E-02 + progress = 0.000704 -RE_216 = 3.1399040722E-02 + progress = 0.031402 -RE_217 = 3.0228473316E-02 + progress = 0.037280 -RE_218 = 2.9432483659E-02 + progress = 0.026332 -RE_219 = 2.8815973605E-02 + progress = 0.020947 -RE_220 = 2.8290019259E-02 + progress = 0.018252 -RE_221 = 2.7688293552E-02 + progress = 0.021270 -RE_222 = 2.7044872085E-02 + progress = 0.023238 -RE_223 = 2.6821494984E-02 + progress = 0.008259 -RE_224 = 2.6308859460E-02 + progress = 0.019113 -RE_225 = 2.5986928872E-02 + progress = 0.012237 -RE_226 = 2.5974835180E-02 + progress = 0.000465 -RE_227 = 2.5629505152E-02 + progress = 0.013295 -RE_228 = 2.5309124247E-02 + progress = 0.012500 -RE_229 = 2.5158091293E-02 + progress = 0.005968 -RE_230 = 2.5169346936E-02 - progress =-0.000447 -RE_231 = 2.4938269020E-02 + progress = 0.009181 -RE_232 = 2.4841062138E-02 + progress = 0.003898 -RE_233 = 2.4817455864E-02 + progress = 0.000950 -RE_234 = 2.4801760543E-02 + progress = 0.000632 -RE_235 = 2.4832897968E-02 - progress =-0.001255 -RE_236 = 2.4835867520E-02 - progress =-0.000120 -RE_237 = 2.4803382596E-02 -+ progress = 0.001308 -RE_238 = 2.4789797534E-02 + progress = 0.000548 -RE_239 = 2.4582979866E-02 + progress = 0.008343 -RE_240 = 2.4474319326E-02 + progress = 0.004420 -RE_241 = 2.4145593384E-02 + progress = 0.013431 -RE_242 = 2.3970951416E-02 + progress = 0.007233 -RE_243 = 2.3851474875E-02 + progress = 0.004984 -RE_244 = 2.3742558701E-02 + progress = 0.004566 -RE_245 = 2.3708248725E-02 + progress = 0.001445 -RE_246 = 2.3684325292E-02 + progress = 0.001009 -RE_247 = 2.3659414958E-02 + progress = 0.001052 -RE_248 = 2.3451054343E-02 + progress = 0.008807 -RE_249 = 2.3387041167E-02 + progress = 0.002730 -RE_250 = 2.3378957700E-02 + progress = 0.000346 -RE_251 = 2.3279312369E-02 + progress = 0.004262 -RE_252 = 2.3274454664E-02 + progress = 0.000209 -RE_253 = 2.3324320007E-02 - progress =-0.002142 -RE_254 = 2.3369063213E-02 - progress =-0.001918 -RE_255 = 2.3382319543E-02 - progress =-0.000567 -RE_256 = 2.3409197464E-02 - progress =-0.001149 -RE_257 = 2.3435718913E-02 - progress =-0.001133 -RE_258 = 2.3317114465E-02 -+ progress = 0.005061 -RE_259 = 2.3207259653E-02 + progress = 0.004711 -RE_260 = 2.2633956408E-02 + progress = 0.024704 -RE_261 = 2.2162622539E-02 + progress = 0.020824 -RE_262 = 2.1879477035E-02 + progress = 0.012776 -RE_263 = 2.1410687345E-02 + progress = 0.021426 -RE_264 = 2.1089317079E-02 + progress = 0.015010 -RE_265 = 2.1060310401E-02 + progress = 0.001375 -RE_266 = 2.0523625659E-02 + progress = 0.025483 -RE_267 = 1.9961753275E-02 + progress = 0.027377 -RE_268 = 1.9115241223E-02 + progress = 0.042407 -RE_269 = 1.8289235140E-02 + progress = 0.043212 -RE_270 = 1.7779174971E-02 + progress = 0.027889 -RE_271 = 1.6534968144E-02 + progress = 0.069981 -RE_272 = 1.5965992454E-02 + progress = 0.034410 -RE_273 = 1.4992198127E-02 + progress = 0.060992 -RE_274 = 1.3567962125E-02 + progress = 0.094998 -RE_275 = 1.2717336476E-02 + progress = 0.062694 -RE_276 = 1.2050831827E-02 + progress = 0.052409 -RE_277 = 1.1923058765E-02 + progress = 0.010603 -RE_278 = 1.1899644462E-02 + progress = 0.001964 -RE_279 = 1.1925479527E-02 - progress =-0.002171 -RE_280 = 1.1569255245E-02 + progress = 0.029871 -RE_281 = 1.1301426354E-02 + progress = 0.023150 -RE_282 = 1.1134978765E-02 + progress = 0.014728 -RE_283 = 1.1006707770E-02 + progress = 0.011520 -RE_284 = 1.0912530144E-02 + progress = 0.008556 -RE_285 = 1.0842429466E-02 + progress = 0.006424 -RE_286 = 1.0438632989E-02 + progress = 0.037242 -RE_287 = 9.4099747197E-03 + progress = 0.098543 -RE_288 = 8.8335938766E-03 + progress = 0.061252 -RE_289 = 8.7738040664E-03 + progress = 0.006768 -RE_290 = 8.7293007362E-03 + progress = 0.005072 -RE_291 = 8.7049095408E-03 + progress = 0.002794 -RE_292 = 8.5548343508E-03 + progress = 0.017240 -RE_293 = 8.4776722042E-03 + progress = 0.009020 -RE_294 = 8.4118309563E-03 + progress = 0.007766 -RE_295 = 8.3841003848E-03 + progress = 0.003297 -RE_296 = 8.3472803421E-03 + progress = 0.004392 -RE_297 = 8.1749069876E-03 + progress = 0.020650 -RE_298 = 7.9375126450E-03 + progress = 0.029039 -RE_299 = 7.8874239596E-03 + progress = 0.006310 -RE_300 = 7.0044192583E-03 + progress = 0.111951 -RE_301 = 6.8557001381E-03 + progress = 0.021232 -RE_302 = 6.7352314434E-03 + progress = 0.017572 -RE_303 = 6.4893686081E-03 + progress = 0.036504 -RE_304 = 6.2479693109E-03 + progress = 0.037199 -RE_305 = 6.0818877169E-03 + progress = 0.026582 -RE_306 = 5.9043455808E-03 + progress = 0.029192 -RE_307 = 5.8239990370E-03 + progress = 0.013608 -RE_308 = 5.7443451742E-03 + progress = 0.013677 -RE_309 = 5.6214461665E-03 + progress = 0.021395 -RE_310 = 5.5115035671E-03 + progress = 0.019558 -RE_311 = 5.4797923826E-03 + progress = 0.005754 -RE_312 = 5.5108078841E-03 - progress =-0.005660 -RE_313 = 5.1113320518E-03 + progress = 0.072490 -RE_314 = 4.9225243717E-03 + progress = 0.036939 -RE_315 = 4.9547267077E-03 - progress =-0.006542 -RE_316 = 4.8438543782E-03 + progress = 0.022377 -RE_317 = 4.6902213500E-03 + progress = 0.031717 -RE_318 = 4.3741188502E-03 + progress = 0.067396 -RE_319 = 3.9559294635E-03 + progress = 0.095605 -RE_320 = 3.6423276031E-03 + progress = 0.079274 -RE_321 = 3.2156395164E-03 + progress = 0.117147 -RE_322 = 3.2245037240E-03 - progress =-0.002757 -RE_323 = 3.2212188605E-03 -+ progress = 0.001019 -RE_324 = 3.1097715168E-03 + progress = 0.034598 -RE_325 = 2.8800331991E-03 + progress = 0.073876 -RE_326 = 2.8622196522E-03 + progress = 0.006185 -RE_327 = 2.8238078110E-03 + progress = 0.013420 -RE_328 = 2.7548968387E-03 + progress = 0.024404 -RE_329 = 2.7695042684E-03 - progress =-0.005302 -RE_330 = 2.7727657609E-03 - progress =-0.001178 -RE_331 = 2.7760796711E-03 - progress =-0.001195 -RE_332 = 2.7763244946E-03 - progress =-0.000088 -RE_333 = 2.8057921918E-03 - progress =-0.010614 -RE_334 = 2.8039636665E-03 -+ progress = 0.000652 -RE_335 = 2.8048062140E-03 - progress =-0.000300 -RE_336 = 2.8169988654E-03 - progress =-0.004347 -RE_337 = 2.7326509467E-03 + progress = 0.029942 -RE_338 = 2.7250776463E-03 + progress = 0.002771 -RE_339 = 2.6980695477E-03 + progress = 0.009911 -RE_340 = 2.6586297371E-03 + progress = 0.014618 -RE_341 = 2.6010292067E-03 + progress = 0.021665 -RE_342 = 2.5209554941E-03 + progress = 0.030785 -RE_343 = 2.4765540863E-03 + progress = 0.017613 -RE_344 = 2.4466444769E-03 + progress = 0.012077 -RE_345 = 2.4542768469E-03 - progress =-0.003120 -RE_346 = 2.4235249765E-03 + progress = 0.012530 -RE_347 = 2.2435563283E-03 + progress = 0.074259 -RE_348 = 2.1581232350E-03 + progress = 0.038079 -RE_349 = 2.1140023827E-03 + progress = 0.020444 -RE_350 = 2.0572585289E-03 + progress = 0.026842 -RE_351 = 2.0155416206E-03 + progress = 0.020278 -RE_352 = 2.0152984445E-03 + progress = 0.000121 -RE_353 = 1.9538438694E-03 + progress = 0.030494 -RE_354 = 1.8369576661E-03 + progress = 0.059824 -RE_355 = 1.7949282853E-03 + progress = 0.022880 -RE_356 = 1.7214274919E-03 + progress = 0.040949 -RE_357 = 1.7282096104E-03 - progress =-0.003940 -RE_358 = 1.7161962118E-03 + progress = 0.006951 -RE_359 = 1.7009493542E-03 + progress = 0.008884 -RE_360 = 1.6095498944E-03 + progress = 0.053734 -RE_361 = 1.5336543515E-03 + progress = 0.047153 -RE_362 = 1.4742761926E-03 + progress = 0.038717 -RE_363 = 1.4318833833E-03 + progress = 0.028755 -RE_364 = 1.4284867564E-03 + progress = 0.002372 -RE_365 = 1.4362991927E-03 - progress =-0.005469 -RE_366 = 1.4529458109E-03 - progress =-0.011590 -RE_367 = 1.4555603664E-03 - progress =-0.001799 -RE_368 = 1.4630453102E-03 - progress =-0.005142 -RE_369 = 1.4660743497E-03 - progress =-0.002070 -RE_370 = 1.4774660778E-03 - progress =-0.007770 -RE_371 = 1.4922214848E-03 - progress =-0.009987 -RE_372 = 1.5104335422E-03 - progress =-0.012205 -RE_373 = 1.5289108998E-03 - progress =-0.012233 -RE_374 = 1.5289956725E-03 - progress =-0.000055 -RE_375 = 1.5140701217E-03 -+ progress = 0.009762 -RE_376 = 1.4993308192E-03 -+ progress = 0.009735 -RE_377 = 1.4454914535E-03 -+ progress = 0.035909 -RE_378 = 1.4330405825E-03 -+ progress = 0.008614 -RE_379 = 1.4148395271E-03 + progress = 0.012701 -RE_380 = 1.3384939128E-03 + progress = 0.053961 -RE_381 = 1.3224541648E-03 + progress = 0.011983 -RE_382 = 1.2628188409E-03 + progress = 0.045094 -RE_383 = 1.1873880600E-03 + progress = 0.059732 -RE_384 = 1.1670888054E-03 + progress = 0.017096 -RE_385 = 1.1108702071E-03 + progress = 0.048170 -RE_386 = 1.0924872295E-03 + progress = 0.016548 -RE_387 = 1.0857220918E-03 + progress = 0.006192 -RE_388 = 1.0655332960E-03 + progress = 0.018595 -RE_389 = 1.0598590184E-03 + progress = 0.005325 -RE_390 = 1.0562842165E-03 + progress = 0.003373 -RE_391 = 1.0459400481E-03 + progress = 0.009793 -RE_392 = 1.0421000674E-03 + progress = 0.003671 -RE_393 = 1.0418995608E-03 + progress = 0.000192 -RE_394 = 1.0403615849E-03 + progress = 0.001476 -RE_395 = 1.0406251972E-03 - progress =-0.000253 -RE_396 = 1.0405586658E-03 -+ progress = 0.000064 -RE_397 = 1.0366893026E-03 + progress = 0.003719 -RE_398 = 1.0303500898E-03 + progress = 0.006115 -RE_399 = 1.0243885239E-03 + progress = 0.005786 -RE_400 = 1.0124665003E-03 + progress = 0.011638 -RE_401 = 1.0114451462E-03 + progress = 0.001009 -RE_402 = 1.0071454500E-03 + progress = 0.004251 -RE_403 = 9.9744425850E-04 + progress = 0.009632 -RE_404 = 9.8418053297E-04 + progress = 0.013298 -RE_405 = 9.8217570187E-04 + progress = 0.002037 -RE_406 = 9.7755064193E-04 + progress = 0.004709 -RE_407 = 9.7018263408E-04 + progress = 0.007537 -RE_408 = 9.5307841958E-04 + progress = 0.017630 -RE_409 = 9.3176477614E-04 + progress = 0.022363 -RE_410 = 9.1602232213E-04 + progress = 0.016895 -RE_411 = 9.0012035867E-04 + progress = 0.017360 -RE_412 = 8.9624162501E-04 + progress = 0.004309 -RE_413 = 8.9347768733E-04 + progress = 0.003084 -RE_414 = 8.8966040856E-04 + progress = 0.004272 -RE_415 = 8.8528343997E-04 + progress = 0.004920 -RE_416 = 8.8014570448E-04 + progress = 0.005803 -RE_417 = 8.6820970759E-04 + progress = 0.013561 -RE_418 = 8.6703172316E-04 + progress = 0.001357 -RE_419 = 8.6810639906E-04 - progress =-0.001239 -RE_420 = 8.6349824753E-04 + progress = 0.005308 -RE_421 = 8.5686021153E-04 + progress = 0.007687 -RE_422 = 8.5392576132E-04 + progress = 0.003425 -RE_423 = 8.4974064132E-04 + progress = 0.004901 -RE_424 = 8.4714320825E-04 + progress = 0.003057 -RE_425 = 8.3214609354E-04 + progress = 0.017703 -RE_426 = 8.1089871221E-04 + progress = 0.025533 -RE_427 = 7.4278135401E-04 + progress = 0.084002 -RE_428 = 7.3892050836E-04 + progress = 0.005198 -RE_429 = 7.1315436625E-04 + progress = 0.034870 -RE_430 = 6.9700517867E-04 + progress = 0.022645 -RE_431 = 6.8590483258E-04 + progress = 0.015926 -RE_432 = 6.7183575845E-04 + progress = 0.020512 -RE_433 = 6.7113754416E-04 + progress = 0.001039 -RE_434 = 6.6372078539E-04 + progress = 0.011051 -RE_435 = 6.6378657691E-04 - progress =-0.000099 -RE_436 = 6.6373241355E-04 -+ progress = 0.000082 -RE_437 = 6.6174221429E-04 + progress = 0.002998 -RE_438 = 6.4963448226E-04 + progress = 0.018297 -RE_439 = 6.2579007685E-04 + progress = 0.036704 -RE_440 = 5.8529774578E-04 + progress = 0.064706 -RE_441 = 5.5456162387E-04 + progress = 0.052514 -RE_442 = 5.3247055384E-04 + progress = 0.039835 -RE_443 = 5.0669946186E-04 + progress = 0.048399 -RE_444 = 4.8826107044E-04 + progress = 0.036389 -RE_445 = 4.8354634545E-04 + progress = 0.009656 -RE_446 = 4.8066203519E-04 + progress = 0.005965 -RE_447 = 4.8296593898E-04 - progress =-0.004793 -RE_448 = 4.3901859631E-04 + progress = 0.090995 -RE_449 = 4.3737564191E-04 + progress = 0.003742 -RE_450 = 3.9531191379E-04 + progress = 0.096173 -RE_451 = 3.8325037121E-04 + progress = 0.030511 -RE_452 = 3.7087747453E-04 + progress = 0.032284 -RE_453 = 3.2806676683E-04 + progress = 0.115431 -RE_454 = 3.0831962416E-04 + progress = 0.060192 -RE_455 = 2.8017300157E-04 + progress = 0.091290 -RE_456 = 2.5577622738E-04 + progress = 0.087078 -RE_457 = 2.4282756213E-04 + progress = 0.050625 -RE_458 = 2.4109477621E-04 + progress = 0.007136 -RE_459 = 2.4194045687E-04 - progress =-0.003508 -RE_460 = 2.3511126338E-04 + progress = 0.028227 -RE_461 = 2.3048870124E-04 + progress = 0.019661 -RE_462 = 2.3097108329E-04 - progress =-0.002093 -RE_463 = 2.2928376408E-04 + progress = 0.007305 -RE_464 = 2.2680385614E-04 + progress = 0.010816 -RE_465 = 2.2331398164E-04 + progress = 0.015387 -RE_466 = 2.2669467891E-04 - progress =-0.015139 -RE_467 = 2.2825099547E-04 - progress =-0.006865 -RE_468 = 2.3176696486E-04 - progress =-0.015404 -RE_469 = 2.3159112923E-04 -+ progress = 0.000759 -RE_470 = 2.3250050061E-04 - progress =-0.003927 -RE_471 = 2.3282087331E-04 - progress =-0.001378 -RE_472 = 2.3116553434E-04 -+ progress = 0.007110 -RE_473 = 2.3089123110E-04 -+ progress = 0.001187 -RE_474 = 2.2896609289E-04 -+ progress = 0.008338 -RE_475 = 2.1868785931E-04 + progress = 0.044890 -RE_476 = 2.1693555800E-04 + progress = 0.008013 -RE_477 = 2.1714834005E-04 - progress =-0.000981 -RE_478 = 2.1353115910E-04 + progress = 0.016658 -RE_479 = 2.0473980390E-04 + progress = 0.041171 -RE_480 = 2.0404946285E-04 + progress = 0.003372 -RE_481 = 2.0273590384E-04 + progress = 0.006437 -RE_482 = 2.0023810442E-04 + progress = 0.012320 -RE_483 = 2.0012422715E-04 + progress = 0.000569 -RE_484 = 1.9270979312E-04 + progress = 0.037049 -RE_485 = 1.9109346121E-04 + progress = 0.008387 -RE_486 = 1.9007275247E-04 + progress = 0.005341 -RE_487 = 1.8351050219E-04 + progress = 0.034525 -RE_488 = 1.7972938219E-04 + progress = 0.020604 -RE_489 = 1.7781989495E-04 + progress = 0.010624 -RE_490 = 1.7558197224E-04 + progress = 0.012585 -RE_491 = 1.7270048820E-04 + progress = 0.016411 -RE_492 = 1.7007685543E-04 + progress = 0.015192 -RE_493 = 1.6590669066E-04 + progress = 0.024519 -RE_494 = 1.6384633417E-04 + progress = 0.012419 -RE_495 = 1.5851010036E-04 + progress = 0.032569 -RE_496 = 1.5301603399E-04 + progress = 0.034661 -RE_497 = 1.5130780975E-04 + progress = 0.011164 -RE_498 = 1.4768127726E-04 + progress = 0.023968 -RE_499 = 1.4573744360E-04 + progress = 0.013162 -RE_500 = 1.4452734929E-04 + progress = 0.008303 -RE_501 = 1.4423817581E-04 + progress = 0.002001 -RE_502 = 1.3881028647E-04 + progress = 0.037631 -RE_503 = 1.3708891111E-04 + progress = 0.012401 -RE_504 = 1.3453383703E-04 + progress = 0.018638 -RE_505 = 1.3260580610E-04 + progress = 0.014331 -RE_506 = 1.2800693419E-04 + progress = 0.034681 -RE_507 = 1.2478674476E-04 + progress = 0.025156 -RE_508 = 1.2087690051E-04 + progress = 0.031332 -RE_509 = 1.2148868036E-04 - progress =-0.005061 -RE_510 = 1.1400877158E-04 + progress = 0.061569 -RE_511 = 1.1200942977E-04 + progress = 0.017537 -RE_512 = 1.0486419801E-04 + progress = 0.063791 -RE_513 = 1.0293974391E-04 + progress = 0.018352 -RE_514 = 9.9633102204E-05 + progress = 0.032122 -RE_515 = 9.5359541490E-05 + progress = 0.042893 -RE_516 = 9.1470782038E-05 + progress = 0.040780 -RE_517 = 8.2249484295E-05 + progress = 0.100811 -RE_518 = 7.2537403322E-05 + progress = 0.118081 -RE_519 = 7.3250804615E-05 - progress =-0.009835 -RE_520 = 7.3424404068E-05 - progress =-0.002370 -RE_521 = 7.4336084140E-05 - progress =-0.012417 -RE_522 = 7.4499486037E-05 - progress =-0.002198 -RE_523 = 7.4628627655E-05 - progress =-0.001733 -RE_524 = 7.4737035901E-05 - progress =-0.001453 -RE_525 = 7.4281552845E-05 -+ progress = 0.006094 -RE_526 = 7.4443233166E-05 - progress =-0.002177 -RE_527 = 7.4246596165E-05 -+ progress = 0.002641 -RE_528 = 7.4244333426E-05 -+ progress = 0.000030 -RE_529 = 7.4622820103E-05 - progress =-0.005098 -RE_530 = 7.5226529631E-05 - progress =-0.008090 -RE_531 = 7.5706026271E-05 - progress =-0.006374 -RE_532 = 7.5868065663E-05 - progress =-0.002140 -RE_533 = 7.6216766457E-05 - progress =-0.004596 -RE_534 = 7.4492059966E-05 -+ progress = 0.022629 -RE_535 = 7.3679141325E-05 -+ progress = 0.010913 -RE_536 = 7.1951643953E-05 + progress = 0.023446 -RE_537 = 7.1554530499E-05 + progress = 0.005519 -RE_538 = 7.1206940975E-05 + progress = 0.004858 -RE_539 = 7.1395939645E-05 - progress =-0.002654 -RE_540 = 7.1593736002E-05 - progress =-0.002770 -RE_541 = 7.1169652119E-05 + progress = 0.005923 -RE_542 = 7.0781581968E-05 + progress = 0.005453 -RE_543 = 6.9711901062E-05 + progress = 0.015112 -RE_544 = 6.8017284577E-05 + progress = 0.024309 -RE_545 = 6.7502683436E-05 + progress = 0.007566 -RE_546 = 6.7058171057E-05 + progress = 0.006585 -RE_547 = 6.6911894523E-05 + progress = 0.002181 -RE_548 = 6.6750738335E-05 + progress = 0.002408 -RE_549 = 6.6207222543E-05 + progress = 0.008142 -RE_550 = 6.5372777453E-05 + progress = 0.012604 -RE_551 = 5.7169627408E-05 + progress = 0.125483 -RE_552 = 5.7035807320E-05 + progress = 0.002341 -RE_553 = 5.6471850321E-05 + progress = 0.009888 -RE_554 = 5.3200141884E-05 + progress = 0.057935 -RE_555 = 4.8261333331E-05 + progress = 0.092834 -RE_556 = 4.5689961513E-05 + progress = 0.053280 -RE_557 = 4.4632001200E-05 + progress = 0.023155 -RE_558 = 4.3880645708E-05 + progress = 0.016834 -RE_559 = 4.3699415343E-05 + progress = 0.004130 -RE_560 = 4.2687176784E-05 + progress = 0.023164 -RE_561 = 4.2697574335E-05 - progress =-0.000244 -RE_562 = 4.2254382861E-05 + progress = 0.010380 -RE_563 = 4.2247630757E-05 + progress = 0.000160 -RE_564 = 4.2380246930E-05 - progress =-0.003139 -RE_565 = 4.2527609284E-05 - progress =-0.003477 -RE_566 = 4.2626995313E-05 - progress =-0.002337 -RE_567 = 4.2596138995E-05 -+ progress = 0.000724 -RE_568 = 4.2492588710E-05 -+ progress = 0.002431 -RE_569 = 4.1704253890E-05 + progress = 0.018552 -RE_570 = 4.1131227984E-05 + progress = 0.013740 -RE_571 = 4.0664346385E-05 + progress = 0.011351 -RE_572 = 4.0398008328E-05 + progress = 0.006550 -RE_573 = 3.9965291111E-05 + progress = 0.010711 -RE_574 = 3.9570252396E-05 + progress = 0.009885 -RE_575 = 3.8717281095E-05 + progress = 0.021556 -RE_576 = 3.8246282914E-05 + progress = 0.012165 -RE_577 = 3.7881978176E-05 + progress = 0.009525 -RE_578 = 3.7824632428E-05 + progress = 0.001514 -RE_579 = 3.7112239260E-05 + progress = 0.018834 -RE_580 = 3.6578172660E-05 + progress = 0.014391 -RE_581 = 3.6384312216E-05 + progress = 0.005300 -RE_582 = 3.5814935858E-05 + progress = 0.015649 -RE_583 = 3.5608225912E-05 + progress = 0.005772 -RE_584 = 3.5780147533E-05 - progress =-0.004828 -RE_585 = 3.5746987222E-05 -+ progress = 0.000927 -RE_586 = 3.5572739479E-05 + progress = 0.004874 -RE_587 = 3.5607191995E-05 - progress =-0.000969 -RE_588 = 3.5855097456E-05 - progress =-0.006962 -RE_589 = 3.5944845320E-05 - progress =-0.002503 -RE_590 = 3.5899748096E-05 -+ progress = 0.001255 -RE_591 = 3.5832211023E-05 -+ progress = 0.001881 -RE_592 = 3.5537850226E-05 + progress = 0.008215 -RE_593 = 3.5690686647E-05 - progress =-0.004301 -RE_594 = 3.5827252023E-05 - progress =-0.003826 -RE_595 = 3.6112618240E-05 - progress =-0.007965 -RE_596 = 3.6362783644E-05 - progress =-0.006927 -RE_597 = 3.6500187810E-05 - progress =-0.003779 -RE_598 = 3.6749466019E-05 - progress =-0.006830 -RE_599 = 3.6860018158E-05 - progress =-0.003008 -RE_600 = 3.4760450592E-05 + progress = 0.056961 -RE_601 = 3.3996380214E-05 + progress = 0.021981 -RE_602 = 3.3157582822E-05 + progress = 0.024673 -RE_603 = 3.1923317906E-05 + progress = 0.037224 -RE_604 = 3.1408627577E-05 + progress = 0.016123 -RE_605 = 3.0816005217E-05 + progress = 0.018868 -RE_606 = 3.0783934292E-05 + progress = 0.001041 -RE_607 = 2.9701186510E-05 + progress = 0.035172 -RE_608 = 2.8862215834E-05 + progress = 0.028247 -RE_609 = 2.8155347656E-05 + progress = 0.024491 -RE_610 = 2.7720352677E-05 + progress = 0.015450 -RE_611 = 2.5947751931E-05 + progress = 0.063946 -RE_612 = 2.5464750140E-05 + progress = 0.018614 -RE_613 = 2.5036123412E-05 + progress = 0.016832 -RE_614 = 2.4930479323E-05 + progress = 0.004220 -RE_615 = 2.4929962485E-05 + progress = 0.000021 -RE_616 = 2.5124451054E-05 - progress =-0.007801 -RE_617 = 2.5368069879E-05 - progress =-0.009696 -RE_618 = 2.5357697833E-05 -+ progress = 0.000409 -RE_619 = 2.5513327398E-05 - progress =-0.006137 -RE_620 = 2.5685468955E-05 - progress =-0.006747 -RE_621 = 2.5740339610E-05 - progress =-0.002136 -RE_622 = 2.5529877826E-05 -+ progress = 0.008176 -RE_623 = 2.5447512132E-05 -+ progress = 0.003226 -RE_624 = 2.5456721983E-05 - progress =-0.000362 -RE_625 = 2.5538375962E-05 - progress =-0.003208 -RE_626 = 2.5563428822E-05 - progress =-0.000981 -RE_627 = 2.5354082269E-05 -+ progress = 0.008189 -RE_628 = 2.5212887219E-05 -+ progress = 0.005569 -RE_629 = 2.3345517982E-05 + progress = 0.074064 -RE_630 = 2.1145645351E-05 + progress = 0.094231 -RE_631 = 2.0213543691E-05 + progress = 0.044080 -RE_632 = 1.9312882288E-05 + progress = 0.044557 -RE_633 = 1.8602796776E-05 + progress = 0.036767 -RE_634 = 1.8367576712E-05 + progress = 0.012644 -RE_635 = 1.7463506722E-05 + progress = 0.049221 -RE_636 = 1.7130371777E-05 + progress = 0.019076 -RE_637 = 1.6571453936E-05 + progress = 0.032627 -RE_638 = 1.5452764056E-05 + progress = 0.067507 -RE_639 = 1.5007896200E-05 + progress = 0.028789 -RE_640 = 1.4892061421E-05 + progress = 0.007718 -RE_641 = 1.4756362926E-05 + progress = 0.009112 -RE_642 = 1.4062466695E-05 + progress = 0.047024 -RE_643 = 1.3986983072E-05 + progress = 0.005368 -RE_644 = 1.3547544229E-05 + progress = 0.031418 -RE_645 = 1.2258713747E-05 + progress = 0.095134 -RE_646 = 1.2140002867E-05 + progress = 0.009684 -RE_647 = 1.1781264345E-05 + progress = 0.029550 -RE_648 = 1.1514660639E-05 + progress = 0.022629 -RE_649 = 1.1207427218E-05 + progress = 0.026682 -RE_650 = 1.1245847326E-05 - progress =-0.003428 -RE_651 = 1.1372508854E-05 - progress =-0.011263 -RE_652 = 1.0792537635E-05 + progress = 0.050998 -RE_653 = 1.0489932425E-05 + progress = 0.028038 -RE_654 = 1.0372785462E-05 + progress = 0.011168 -RE_655 = 1.0322286469E-05 + progress = 0.004868 -RE_656 = 1.0287735897E-05 + progress = 0.003347 -RE_657 = 1.0074421346E-05 + progress = 0.020735 -RE_658 = 9.4391388672E-06 + progress = 0.063059 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 658 -Total number of matrix-vector products: 658 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 2.1509 ---Everything below is processor times-- -Total time: 2.1095 - Initialization time: 0.1379 - init interaction: 0.0000 - init Dmatrix: 0.0063 - FFT setup: 0.1307 - make particle: 0.0002 - Internal fields: 1.9708 - one solution: 1.9708 - matvec products: 1.8778 - incident beam: 0.0016 - init solver: 0.0033 - one iteration: 0.0027 - matvec products: 0.0026 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.37/CrossSec-Y deleted file mode 100644 index dea5add4..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.37/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.460622909e-24 -Qext = 8.18588228e-29 -Cabs = 1.132105151e-24 -Qabs = 6.344744721e-29 -Cenh = 1.4606229094E-24 -Crad = 3.2851775844E-25 - -EELS and Cathodoluminescence - -Peels = 3.1209945671E-03 -Pcl = 7.0196224685E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.37/log deleted file mode 100644 index a56540ef..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.37/log +++ /dev/null @@ -1,467 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.37 -grid 16 -lambda 367.9056333044844 -m 0.07 1.66 ' -lambda: 367.9056333 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 0.07+1.66i -Dipoles/lambda: 39.2433 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.287077804 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:914.0635007+222.0768374i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 8.9968835005E-01 + progress = 0.100312 -RE_002 = 7.8731675439E-01 + progress = 0.124901 -RE_003 = 7.8445290585E-01 + progress = 0.003637 -RE_004 = 7.8664798047E-01 - progress =-0.002798 -RE_005 = 7.5231574136E-01 + progress = 0.043644 -RE_006 = 7.3286407834E-01 + progress = 0.025856 -RE_007 = 7.3449492131E-01 - progress =-0.002225 -RE_008 = 7.3044614817E-01 + progress = 0.005512 -RE_009 = 7.2842054230E-01 + progress = 0.002773 -RE_010 = 7.0379505703E-01 + progress = 0.033807 -RE_011 = 7.0408025849E-01 - progress =-0.000405 -RE_012 = 6.5804423756E-01 + progress = 0.065385 -RE_013 = 6.0594734721E-01 + progress = 0.079169 -RE_014 = 5.8318809017E-01 + progress = 0.037560 -RE_015 = 5.9021892354E-01 - progress =-0.012056 -RE_016 = 5.8388149956E-01 -+ progress = 0.010737 -RE_017 = 5.7925036062E-01 + progress = 0.007932 -RE_018 = 5.5512210885E-01 + progress = 0.041654 -RE_019 = 5.2789432390E-01 + progress = 0.049048 -RE_020 = 5.0393228456E-01 + progress = 0.045392 -RE_021 = 4.6510965789E-01 + progress = 0.077039 -RE_022 = 4.3485886957E-01 + progress = 0.065040 -RE_023 = 4.0922369867E-01 + progress = 0.058951 -RE_024 = 3.9933759263E-01 + progress = 0.024158 -RE_025 = 4.0268577783E-01 - progress =-0.008384 -RE_026 = 4.0749606225E-01 - progress =-0.011946 -RE_027 = 4.0329149914E-01 -+ progress = 0.010318 -RE_028 = 3.9979695092E-01 -+ progress = 0.008665 -RE_029 = 3.8037766980E-01 + progress = 0.048573 -RE_030 = 3.7750759684E-01 + progress = 0.007545 -RE_031 = 3.6901489493E-01 + progress = 0.022497 -RE_032 = 3.6444861835E-01 + progress = 0.012374 -RE_033 = 3.5688202141E-01 + progress = 0.020762 -RE_034 = 3.5756213561E-01 - progress =-0.001906 -RE_035 = 3.5658704845E-01 + progress = 0.002727 -RE_036 = 3.5028902555E-01 + progress = 0.017662 -RE_037 = 3.5041193279E-01 - progress =-0.000351 -RE_038 = 3.4380838495E-01 + progress = 0.018845 -RE_039 = 3.3594421765E-01 + progress = 0.022874 -RE_040 = 3.3574208272E-01 + progress = 0.000602 -RE_041 = 3.3163211150E-01 + progress = 0.012241 -RE_042 = 3.2867131959E-01 + progress = 0.008928 -RE_043 = 3.2387651921E-01 + progress = 0.014588 -RE_044 = 3.2338368217E-01 + progress = 0.001522 -RE_045 = 2.9227509777E-01 + progress = 0.096197 -RE_046 = 2.7402168797E-01 + progress = 0.062453 -RE_047 = 2.6252107894E-01 + progress = 0.041970 -RE_048 = 2.5957591661E-01 + progress = 0.011219 -RE_049 = 2.5376228142E-01 + progress = 0.022397 -RE_050 = 2.5127816315E-01 + progress = 0.009789 -RE_051 = 2.3875493544E-01 + progress = 0.049838 -RE_052 = 2.3196033180E-01 + progress = 0.028458 -RE_053 = 2.1734633481E-01 + progress = 0.063002 -RE_054 = 1.9154278274E-01 + progress = 0.118721 -RE_055 = 1.7969259491E-01 + progress = 0.061867 -RE_056 = 1.7680673756E-01 + progress = 0.016060 -RE_057 = 1.6558565170E-01 + progress = 0.063465 -RE_058 = 1.6633932555E-01 - progress =-0.004552 -RE_059 = 1.6789731268E-01 - progress =-0.009366 -RE_060 = 1.6900008325E-01 - progress =-0.006568 -RE_061 = 1.6793946274E-01 -+ progress = 0.006276 -RE_062 = 1.6784216586E-01 -+ progress = 0.000579 -RE_063 = 1.5984440488E-01 + progress = 0.047650 -RE_064 = 1.6208823535E-01 - progress =-0.014038 -RE_065 = 1.4676715880E-01 + progress = 0.094523 -RE_066 = 1.4768753124E-01 - progress =-0.006271 -RE_067 = 1.3324126989E-01 + progress = 0.097816 -RE_068 = 1.3197732658E-01 + progress = 0.009486 -RE_069 = 1.2299746694E-01 + progress = 0.068041 -RE_070 = 1.1749146216E-01 + progress = 0.044765 -RE_071 = 1.1498121218E-01 + progress = 0.021365 -RE_072 = 1.0929940529E-01 + progress = 0.049415 -RE_073 = 1.0540499821E-01 + progress = 0.035631 -RE_074 = 9.8283612811E-02 + progress = 0.067562 -RE_075 = 9.6303670746E-02 + progress = 0.020145 -RE_076 = 9.3378764847E-02 + progress = 0.030372 -RE_077 = 8.7957026372E-02 + progress = 0.058062 -RE_078 = 8.5507977188E-02 + progress = 0.027844 -RE_079 = 7.8745933636E-02 + progress = 0.079081 -RE_080 = 7.7094034536E-02 + progress = 0.020978 -RE_081 = 7.3905175389E-02 + progress = 0.041363 -RE_082 = 7.3407816720E-02 + progress = 0.006730 -RE_083 = 7.2039532933E-02 + progress = 0.018639 -RE_084 = 7.0657060414E-02 + progress = 0.019190 -RE_085 = 7.0931453362E-02 - progress =-0.003883 -RE_086 = 6.8557841273E-02 + progress = 0.033463 -RE_087 = 6.8177786775E-02 + progress = 0.005544 -RE_088 = 6.7359147715E-02 + progress = 0.012007 -RE_089 = 6.5669881058E-02 + progress = 0.025079 -RE_090 = 6.2806677903E-02 + progress = 0.043600 -RE_091 = 5.6564071768E-02 + progress = 0.099394 -RE_092 = 5.4437196065E-02 + progress = 0.037601 -RE_093 = 4.8149009255E-02 + progress = 0.115513 -RE_094 = 4.7013808997E-02 + progress = 0.023577 -RE_095 = 4.3863548722E-02 + progress = 0.067007 -RE_096 = 4.2568278398E-02 + progress = 0.029530 -RE_097 = 4.1322605358E-02 + progress = 0.029263 -RE_098 = 4.0537177535E-02 + progress = 0.019007 -RE_099 = 3.8593938895E-02 + progress = 0.047937 -RE_100 = 3.8536876353E-02 + progress = 0.001479 -RE_101 = 3.7265349117E-02 + progress = 0.032995 -RE_102 = 3.7012826486E-02 + progress = 0.006776 -RE_103 = 3.6931660762E-02 + progress = 0.002193 -RE_104 = 3.4537530959E-02 + progress = 0.064826 -RE_105 = 3.4496247602E-02 + progress = 0.001195 -RE_106 = 3.3862974092E-02 + progress = 0.018358 -RE_107 = 3.3674043435E-02 + progress = 0.005579 -RE_108 = 3.3464598972E-02 + progress = 0.006220 -RE_109 = 3.3294105040E-02 + progress = 0.005095 -RE_110 = 3.3279165615E-02 + progress = 0.000449 -RE_111 = 3.3447363206E-02 - progress =-0.005054 -RE_112 = 3.3655923134E-02 - progress =-0.006235 -RE_113 = 3.3950149472E-02 - progress =-0.008742 -RE_114 = 3.3686440088E-02 -+ progress = 0.007768 -RE_115 = 3.3439099640E-02 -+ progress = 0.007342 -RE_116 = 3.2917202941E-02 + progress = 0.015607 -RE_117 = 3.1679829417E-02 + progress = 0.037590 -RE_118 = 3.1659369980E-02 + progress = 0.000646 -RE_119 = 3.1350491845E-02 + progress = 0.009756 -RE_120 = 3.1176183515E-02 + progress = 0.005560 -RE_121 = 3.1630424302E-02 - progress =-0.014570 -RE_122 = 3.2091587661E-02 - progress =-0.014580 -RE_123 = 3.1896502238E-02 -+ progress = 0.006079 -RE_124 = 3.0626395365E-02 + progress = 0.039820 -RE_125 = 3.0553649624E-02 + progress = 0.002375 -RE_126 = 2.9360498771E-02 + progress = 0.039051 -RE_127 = 2.8311322371E-02 + progress = 0.035734 -RE_128 = 2.7434857030E-02 + progress = 0.030958 -RE_129 = 2.7371848557E-02 + progress = 0.002297 -RE_130 = 2.5725337380E-02 + progress = 0.060153 -RE_131 = 2.3977371988E-02 + progress = 0.067947 -RE_132 = 2.2520781975E-02 + progress = 0.060749 -RE_133 = 2.1872311166E-02 + progress = 0.028794 -RE_134 = 2.1457155321E-02 + progress = 0.018981 -RE_135 = 2.0965503962E-02 + progress = 0.022913 -RE_136 = 2.0349911683E-02 + progress = 0.029362 -RE_137 = 1.9554796518E-02 + progress = 0.039072 -RE_138 = 1.9069706193E-02 + progress = 0.024807 -RE_139 = 1.8862845102E-02 + progress = 0.010848 -RE_140 = 1.8827643295E-02 + progress = 0.001866 -RE_141 = 1.8673574390E-02 + progress = 0.008183 -RE_142 = 1.8647135143E-02 + progress = 0.001416 -RE_143 = 1.8641868756E-02 + progress = 0.000282 -RE_144 = 1.8465351418E-02 + progress = 0.009469 -RE_145 = 1.8378072698E-02 + progress = 0.004727 -RE_146 = 1.8282819856E-02 + progress = 0.005183 -RE_147 = 1.8230064254E-02 + progress = 0.002886 -RE_148 = 1.8261018190E-02 - progress =-0.001698 -RE_149 = 1.8287895490E-02 - progress =-0.001472 -RE_150 = 1.8046916267E-02 + progress = 0.013177 -RE_151 = 1.7874643350E-02 + progress = 0.009546 -RE_152 = 1.7651056323E-02 + progress = 0.012509 -RE_153 = 1.6444439298E-02 + progress = 0.068359 -RE_154 = 1.5753638616E-02 + progress = 0.042008 -RE_155 = 1.4882758911E-02 + progress = 0.055281 -RE_156 = 1.4500076718E-02 + progress = 0.025713 -RE_157 = 1.4223312990E-02 + progress = 0.019087 -RE_158 = 1.4249963360E-02 - progress =-0.001874 -RE_159 = 1.3591192406E-02 + progress = 0.046230 -RE_160 = 1.3277171543E-02 + progress = 0.023105 -RE_161 = 1.3253945589E-02 + progress = 0.001749 -RE_162 = 1.2743975213E-02 + progress = 0.038477 -RE_163 = 1.2462804078E-02 + progress = 0.022063 -RE_164 = 1.2294593647E-02 + progress = 0.013497 -RE_165 = 1.2214415088E-02 + progress = 0.006521 -RE_166 = 1.1871021039E-02 + progress = 0.028114 -RE_167 = 1.1623584583E-02 + progress = 0.020844 -RE_168 = 1.1232352956E-02 + progress = 0.033658 -RE_169 = 1.1093393138E-02 + progress = 0.012371 -RE_170 = 1.0736816475E-02 + progress = 0.032143 -RE_171 = 1.0468156150E-02 + progress = 0.025022 -RE_172 = 1.0272947486E-02 + progress = 0.018648 -RE_173 = 9.9812116884E-03 + progress = 0.028398 -RE_174 = 9.3834819291E-03 + progress = 0.059885 -RE_175 = 9.1913115832E-03 + progress = 0.020480 -RE_176 = 8.7831275635E-03 + progress = 0.044410 -RE_177 = 8.5704285634E-03 + progress = 0.024217 -RE_178 = 8.0770260834E-03 + progress = 0.057570 -RE_179 = 7.7104332345E-03 + progress = 0.045387 -RE_180 = 7.6120027925E-03 + progress = 0.012766 -RE_181 = 7.2236563811E-03 + progress = 0.051018 -RE_182 = 7.0136507374E-03 + progress = 0.029072 -RE_183 = 6.7723554413E-03 + progress = 0.034404 -RE_184 = 6.2735419266E-03 + progress = 0.073654 -RE_185 = 6.0462297502E-03 + progress = 0.036233 -RE_186 = 6.0529756004E-03 - progress =-0.001116 -RE_187 = 5.4099486849E-03 + progress = 0.106233 -RE_188 = 5.1451027661E-03 + progress = 0.048955 -RE_189 = 4.8307969063E-03 + progress = 0.061088 -RE_190 = 4.8144873654E-03 + progress = 0.003376 -RE_191 = 4.1574353330E-03 + progress = 0.136474 -RE_192 = 4.0096581923E-03 + progress = 0.035545 -RE_193 = 3.2944200618E-03 + progress = 0.178379 -RE_194 = 3.0327344806E-03 + progress = 0.079433 -RE_195 = 3.0780877404E-03 - progress =-0.014955 -RE_196 = 2.8483245877E-03 + progress = 0.074645 -RE_197 = 2.7400575435E-03 + progress = 0.038011 -RE_198 = 2.7828307844E-03 - progress =-0.015610 -RE_199 = 2.7315049871E-03 + progress = 0.018444 -RE_200 = 2.7634782628E-03 - progress =-0.011705 -RE_201 = 2.8373533171E-03 - progress =-0.026733 -RE_202 = 2.8934542117E-03 - progress =-0.019772 -RE_203 = 2.7624038842E-03 -+ progress = 0.045292 -RE_204 = 2.7319570147E-03 -+ progress = 0.011022 -RE_205 = 2.7261147325E-03 + progress = 0.002138 -RE_206 = 2.7403540927E-03 - progress =-0.005223 -RE_207 = 2.6364086296E-03 + progress = 0.037931 -RE_208 = 2.6096452012E-03 + progress = 0.010151 -RE_209 = 2.6012903370E-03 + progress = 0.003202 -RE_210 = 2.5427720104E-03 + progress = 0.022496 -RE_211 = 2.3338969241E-03 + progress = 0.082145 -RE_212 = 2.2901004937E-03 + progress = 0.018765 -RE_213 = 2.1864552834E-03 + progress = 0.045258 -RE_214 = 2.0499544833E-03 + progress = 0.062430 -RE_215 = 1.8734242669E-03 + progress = 0.086114 -RE_216 = 1.7542191054E-03 + progress = 0.063630 -RE_217 = 1.6318615610E-03 + progress = 0.069750 -RE_218 = 1.4480413148E-03 + progress = 0.112645 -RE_219 = 1.4179815288E-03 + progress = 0.020759 -RE_220 = 1.3369652485E-03 + progress = 0.057135 -RE_221 = 1.3196819506E-03 + progress = 0.012927 -RE_222 = 1.2746858424E-03 + progress = 0.034096 -RE_223 = 1.2632961397E-03 + progress = 0.008935 -RE_224 = 1.2867298562E-03 - progress =-0.018550 -RE_225 = 1.2925306835E-03 - progress =-0.004508 -RE_226 = 1.2889738078E-03 -+ progress = 0.002752 -RE_227 = 1.3050685819E-03 - progress =-0.012487 -RE_228 = 1.1522365582E-03 + progress = 0.117107 -RE_229 = 1.0598461345E-03 + progress = 0.080184 -RE_230 = 9.6704577580E-04 + progress = 0.087560 -RE_231 = 8.9037158483E-04 + progress = 0.079287 -RE_232 = 8.5254025719E-04 + progress = 0.042489 -RE_233 = 8.2715682521E-04 + progress = 0.029774 -RE_234 = 8.1654303982E-04 + progress = 0.012832 -RE_235 = 8.1102537076E-04 + progress = 0.006757 -RE_236 = 8.1123230753E-04 - progress =-0.000255 -RE_237 = 8.1103191227E-04 -+ progress = 0.000247 -RE_238 = 8.1358193676E-04 - progress =-0.003144 -RE_239 = 8.1092334247E-04 + progress = 0.003268 -RE_240 = 8.0789592476E-04 + progress = 0.003733 -RE_241 = 8.0559529209E-04 + progress = 0.002848 -RE_242 = 7.9718295482E-04 + progress = 0.010442 -RE_243 = 7.9329260525E-04 + progress = 0.004880 -RE_244 = 7.9107573645E-04 + progress = 0.002795 -RE_245 = 7.7693113568E-04 + progress = 0.017880 -RE_246 = 7.7763420535E-04 - progress =-0.000905 -RE_247 = 7.7253621563E-04 + progress = 0.006556 -RE_248 = 7.3474884506E-04 + progress = 0.048913 -RE_249 = 6.9488727645E-04 + progress = 0.054252 -RE_250 = 6.5677609589E-04 + progress = 0.054845 -RE_251 = 6.4285944621E-04 + progress = 0.021189 -RE_252 = 6.2148954298E-04 + progress = 0.033242 -RE_253 = 6.1506380681E-04 + progress = 0.010339 -RE_254 = 6.0036587301E-04 + progress = 0.023897 -RE_255 = 5.9292633633E-04 + progress = 0.012392 -RE_256 = 5.8984740946E-04 + progress = 0.005193 -RE_257 = 5.9328056447E-04 - progress =-0.005820 -RE_258 = 5.8144806284E-04 + progress = 0.019944 -RE_259 = 5.6427937242E-04 + progress = 0.029527 -RE_260 = 5.5599135420E-04 + progress = 0.014688 -RE_261 = 5.2358948883E-04 + progress = 0.058278 -RE_262 = 5.0586153885E-04 + progress = 0.033858 -RE_263 = 4.9878230128E-04 + progress = 0.013994 -RE_264 = 4.7379373500E-04 + progress = 0.050099 -RE_265 = 4.6314409261E-04 + progress = 0.022477 -RE_266 = 4.5633272173E-04 + progress = 0.014707 -RE_267 = 4.5697441427E-04 - progress =-0.001406 -RE_268 = 4.5943330323E-04 - progress =-0.005381 -RE_269 = 4.5106387138E-04 + progress = 0.018217 -RE_270 = 4.1248559120E-04 + progress = 0.085527 -RE_271 = 3.9694327930E-04 + progress = 0.037680 -RE_272 = 3.7037942983E-04 + progress = 0.066921 -RE_273 = 3.2963710430E-04 + progress = 0.110002 -RE_274 = 3.2520495105E-04 + progress = 0.013446 -RE_275 = 3.1528869614E-04 + progress = 0.030492 -RE_276 = 2.9020228198E-04 + progress = 0.079566 -RE_277 = 2.7928653249E-04 + progress = 0.037614 -RE_278 = 2.6076112573E-04 + progress = 0.066331 -RE_279 = 2.6027022874E-04 + progress = 0.001883 -RE_280 = 2.6057329079E-04 - progress =-0.001164 -RE_281 = 2.6101585973E-04 - progress =-0.001698 -RE_282 = 2.5813030484E-04 + progress = 0.011055 -RE_283 = 2.3420048601E-04 + progress = 0.092704 -RE_284 = 2.2697619572E-04 + progress = 0.030847 -RE_285 = 2.2089903983E-04 + progress = 0.026774 -RE_286 = 2.1395311561E-04 + progress = 0.031444 -RE_287 = 2.1139177239E-04 + progress = 0.011972 -RE_288 = 2.0508779290E-04 + progress = 0.029821 -RE_289 = 2.0599127802E-04 - progress =-0.004405 -RE_290 = 2.0771407338E-04 - progress =-0.008363 -RE_291 = 2.0958597153E-04 - progress =-0.009012 -RE_292 = 2.1106307141E-04 - progress =-0.007048 -RE_293 = 2.1333334306E-04 - progress =-0.010756 -RE_294 = 2.1033814187E-04 -+ progress = 0.014040 -RE_295 = 2.1058154501E-04 - progress =-0.001157 -RE_296 = 2.0947587288E-04 -+ progress = 0.005251 -RE_297 = 2.0952787252E-04 - progress =-0.000248 -RE_298 = 2.0914433190E-04 -+ progress = 0.001830 -RE_299 = 2.0861557422E-04 -+ progress = 0.002528 -RE_300 = 2.0489100166E-04 + progress = 0.017854 -RE_301 = 2.0229383892E-04 + progress = 0.012676 -RE_302 = 2.0031309521E-04 + progress = 0.009791 -RE_303 = 1.9839829371E-04 + progress = 0.009559 -RE_304 = 1.7790268974E-04 + progress = 0.103305 -RE_305 = 1.4975721695E-04 + progress = 0.158207 -RE_306 = 1.1863494561E-04 + progress = 0.207818 -RE_307 = 1.0395155141E-04 + progress = 0.123770 -RE_308 = 9.2752060432E-05 + progress = 0.107738 -RE_309 = 9.1315320206E-05 + progress = 0.015490 -RE_310 = 9.3796024476E-05 - progress =-0.027166 -RE_311 = 9.5394143269E-05 - progress =-0.017038 -RE_312 = 9.6765875687E-05 - progress =-0.014380 -RE_313 = 9.8470344427E-05 - progress =-0.017614 -RE_314 = 9.7552061212E-05 -+ progress = 0.009325 -RE_315 = 9.5563227626E-05 -+ progress = 0.020387 -RE_316 = 9.2442604154E-05 -+ progress = 0.032655 -RE_317 = 9.0337485069E-05 + progress = 0.022772 -RE_318 = 8.8939241145E-05 + progress = 0.015478 -RE_319 = 8.6152558171E-05 + progress = 0.031332 -RE_320 = 8.5963259814E-05 + progress = 0.002197 -RE_321 = 8.3433197806E-05 + progress = 0.029432 -RE_322 = 8.3242579700E-05 + progress = 0.002285 -RE_323 = 8.3008408321E-05 + progress = 0.002813 -RE_324 = 8.2512550688E-05 + progress = 0.005974 -RE_325 = 8.1416231491E-05 + progress = 0.013287 -RE_326 = 8.0924393627E-05 + progress = 0.006041 -RE_327 = 7.8126467633E-05 + progress = 0.034575 -RE_328 = 7.6252438131E-05 + progress = 0.023987 -RE_329 = 7.5757438623E-05 + progress = 0.006492 -RE_330 = 7.1718192834E-05 + progress = 0.053318 -RE_331 = 7.1651684382E-05 + progress = 0.000927 -RE_332 = 7.0511353415E-05 + progress = 0.015915 -RE_333 = 6.9638770912E-05 + progress = 0.012375 -RE_334 = 6.9595630649E-05 + progress = 0.000619 -RE_335 = 6.9404701641E-05 + progress = 0.002743 -RE_336 = 6.6209250235E-05 + progress = 0.046041 -RE_337 = 6.4299912044E-05 + progress = 0.028838 -RE_338 = 5.6948564986E-05 + progress = 0.114329 -RE_339 = 5.1878532452E-05 + progress = 0.089028 -RE_340 = 5.1276215538E-05 + progress = 0.011610 -RE_341 = 4.9850223941E-05 + progress = 0.027810 -RE_342 = 4.6996251907E-05 + progress = 0.057251 -RE_343 = 4.6738076269E-05 + progress = 0.005494 -RE_344 = 4.6171657881E-05 + progress = 0.012119 -RE_345 = 4.6095557906E-05 + progress = 0.001648 -RE_346 = 4.5716402908E-05 + progress = 0.008225 -RE_347 = 4.5722265213E-05 - progress =-0.000128 -RE_348 = 4.5575188195E-05 + progress = 0.003217 -RE_349 = 4.4410692796E-05 + progress = 0.025551 -RE_350 = 4.2435427172E-05 + progress = 0.044477 -RE_351 = 4.1795133767E-05 + progress = 0.015089 -RE_352 = 4.0934971645E-05 + progress = 0.020580 -RE_353 = 3.7727519575E-05 + progress = 0.078355 -RE_354 = 3.6991757283E-05 + progress = 0.019502 -RE_355 = 3.6468279116E-05 + progress = 0.014151 -RE_356 = 3.6062694982E-05 + progress = 0.011122 -RE_357 = 3.5579999904E-05 + progress = 0.013385 -RE_358 = 3.5752287360E-05 - progress =-0.004842 -RE_359 = 3.5640727492E-05 -+ progress = 0.003120 -RE_360 = 3.6061397555E-05 - progress =-0.011803 -RE_361 = 3.6169625330E-05 - progress =-0.003001 -RE_362 = 3.5279469464E-05 + progress = 0.024611 -RE_363 = 3.2738013103E-05 + progress = 0.072038 -RE_364 = 3.0120007403E-05 + progress = 0.079968 -RE_365 = 2.8860240161E-05 + progress = 0.041825 -RE_366 = 2.8242301671E-05 + progress = 0.021411 -RE_367 = 2.7351446137E-05 + progress = 0.031543 -RE_368 = 2.7358401775E-05 - progress =-0.000254 -RE_369 = 2.7177990366E-05 + progress = 0.006594 -RE_370 = 2.7037359631E-05 + progress = 0.005174 -RE_371 = 2.7025154466E-05 + progress = 0.000451 -RE_372 = 2.6688361628E-05 + progress = 0.012462 -RE_373 = 2.6703322425E-05 - progress =-0.000561 -RE_374 = 2.5432385120E-05 + progress = 0.047595 -RE_375 = 2.5655810983E-05 - progress =-0.008785 -RE_376 = 2.4905061739E-05 + progress = 0.029262 -RE_377 = 2.5185649239E-05 - progress =-0.011266 -RE_378 = 2.3612720667E-05 + progress = 0.062453 -RE_379 = 2.3593505347E-05 + progress = 0.000814 -RE_380 = 2.3380615578E-05 + progress = 0.009023 -RE_381 = 2.2442995302E-05 + progress = 0.040102 -RE_382 = 2.0817671258E-05 + progress = 0.072420 -RE_383 = 1.7733289474E-05 + progress = 0.148162 -RE_384 = 1.5347247262E-05 + progress = 0.134552 -RE_385 = 1.4692337210E-05 + progress = 0.042673 -RE_386 = 1.4643633235E-05 + progress = 0.003315 -RE_387 = 1.4819542788E-05 - progress =-0.012013 -RE_388 = 1.4863999542E-05 - progress =-0.003000 -RE_389 = 1.4978920433E-05 - progress =-0.007731 -RE_390 = 1.5175509488E-05 - progress =-0.013124 -RE_391 = 1.5339009002E-05 - progress =-0.010774 -RE_392 = 1.5430350029E-05 - progress =-0.005955 -RE_393 = 1.5534325514E-05 - progress =-0.006738 -RE_394 = 1.5683201617E-05 - progress =-0.009584 -RE_395 = 1.5776156710E-05 - progress =-0.005927 -RE_396 = 1.5828299904E-05 - progress =-0.003305 -RE_397 = 1.5710468681E-05 -+ progress = 0.007444 -RE_398 = 1.5747392462E-05 - progress =-0.002350 -RE_399 = 1.5158747154E-05 -+ progress = 0.037380 -RE_400 = 1.3951323887E-05 + progress = 0.079652 -RE_401 = 1.3328428942E-05 + progress = 0.044648 -RE_402 = 1.3063940820E-05 + progress = 0.019844 -RE_403 = 1.1898845813E-05 + progress = 0.089184 -RE_404 = 9.9311179661E-06 + progress = 0.165371 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 404 -Total number of matrix-vector products: 404 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 1.3429 ---Everything below is processor times-- -Total time: 1.2565 - Initialization time: 0.0875 - init interaction: 0.0000 - init Dmatrix: 0.0066 - FFT setup: 0.0801 - make particle: 0.0002 - Internal fields: 1.1682 - one solution: 1.1682 - matvec products: 1.1136 - incident beam: 0.0015 - init solver: 0.0036 - one iteration: 0.0033 - matvec products: 0.0031 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.5/CrossSec-Y deleted file mode 100644 index 482cd290..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.5/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.349175718e-24 -Qext = 7.561290138e-29 -Cabs = 1.173965425e-24 -Qabs = 6.579345503e-29 -Cenh = 1.3491757178E-24 -Crad = 1.7521029279E-25 - -EELS and Cathodoluminescence - -Peels = 2.7757815022E-03 -Pcl = 3.6047601755E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.5/log deleted file mode 100644 index 7947c379..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.5/log +++ /dev/null @@ -1,289 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.5 -grid 16 -lambda 354.24056692460357 -m 0.1 1.42 ' -lambda: 354.2405669 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 0.1+1.42i -Dipoles/lambda: 37.7857 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.33672769 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:243.5119721+2076.862i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.5059317251E-01 + progress = 0.049407 -RE_002 = 8.8648279020E-01 + progress = 0.067443 -RE_003 = 8.7243270297E-01 + progress = 0.015849 -RE_004 = 8.8113889210E-01 - progress =-0.009979 -RE_005 = 7.8399868345E-01 + progress = 0.110244 -RE_006 = 7.4589314422E-01 + progress = 0.048604 -RE_007 = 7.1820606628E-01 + progress = 0.037119 -RE_008 = 6.9185684743E-01 + progress = 0.036688 -RE_009 = 6.6001691313E-01 + progress = 0.046021 -RE_010 = 6.2588604081E-01 + progress = 0.051712 -RE_011 = 6.0743260364E-01 + progress = 0.029484 -RE_012 = 5.2747753432E-01 + progress = 0.131628 -RE_013 = 5.0086270317E-01 + progress = 0.050457 -RE_014 = 4.7056178230E-01 + progress = 0.060497 -RE_015 = 4.6514150953E-01 + progress = 0.011519 -RE_016 = 4.6551430979E-01 - progress =-0.000801 -RE_017 = 4.6873152518E-01 - progress =-0.006911 -RE_018 = 4.6674649472E-01 -+ progress = 0.004235 -RE_019 = 4.5088028254E-01 + progress = 0.033993 -RE_020 = 4.3938593217E-01 + progress = 0.025493 -RE_021 = 4.0023727309E-01 + progress = 0.089099 -RE_022 = 3.8482924939E-01 + progress = 0.038497 -RE_023 = 3.5250810774E-01 + progress = 0.083988 -RE_024 = 3.4996294772E-01 + progress = 0.007220 -RE_025 = 3.4955107916E-01 + progress = 0.001177 -RE_026 = 3.5067782489E-01 - progress =-0.003223 -RE_027 = 3.4870440891E-01 + progress = 0.005627 -RE_028 = 3.1708144115E-01 + progress = 0.090687 -RE_029 = 2.6820424818E-01 + progress = 0.154147 -RE_030 = 2.6195650804E-01 + progress = 0.023295 -RE_031 = 2.6107023448E-01 + progress = 0.003383 -RE_032 = 2.2925023037E-01 + progress = 0.121883 -RE_033 = 2.0606389084E-01 + progress = 0.101140 -RE_034 = 2.0305076576E-01 + progress = 0.014622 -RE_035 = 1.9216812687E-01 + progress = 0.053596 -RE_036 = 1.8961476116E-01 + progress = 0.013287 -RE_037 = 1.8583105001E-01 + progress = 0.019955 -RE_038 = 1.8817356977E-01 - progress =-0.012606 -RE_039 = 1.8445057016E-01 + progress = 0.019785 -RE_040 = 1.7977995858E-01 + progress = 0.025322 -RE_041 = 1.7933756616E-01 + progress = 0.002461 -RE_042 = 1.7339121146E-01 + progress = 0.033157 -RE_043 = 1.6592905624E-01 + progress = 0.043037 -RE_044 = 1.6328206717E-01 + progress = 0.015953 -RE_045 = 1.6246532177E-01 + progress = 0.005002 -RE_046 = 1.5313672207E-01 + progress = 0.057419 -RE_047 = 1.5454768823E-01 - progress =-0.009214 -RE_048 = 1.3395586190E-01 + progress = 0.133239 -RE_049 = 1.3391182455E-01 + progress = 0.000329 -RE_050 = 1.1248745732E-01 + progress = 0.159989 -RE_051 = 1.1068654452E-01 + progress = 0.016010 -RE_052 = 9.0702351916E-02 + progress = 0.180548 -RE_053 = 9.0750446176E-02 - progress =-0.000530 -RE_054 = 8.3047153267E-02 + progress = 0.084884 -RE_055 = 7.4109739818E-02 + progress = 0.107619 -RE_056 = 7.3539212778E-02 + progress = 0.007698 -RE_057 = 6.7054813985E-02 + progress = 0.088176 -RE_058 = 6.7225315040E-02 - progress =-0.002543 -RE_059 = 6.5094004723E-02 + progress = 0.031704 -RE_060 = 6.5961491166E-02 - progress =-0.013327 -RE_061 = 6.5618856342E-02 -+ progress = 0.005194 -RE_062 = 6.5308421050E-02 -+ progress = 0.004731 -RE_063 = 6.5082308378E-02 + progress = 0.003462 -RE_064 = 6.5043344759E-02 + progress = 0.000599 -RE_065 = 5.9315733114E-02 + progress = 0.088058 -RE_066 = 5.9209264090E-02 + progress = 0.001795 -RE_067 = 5.2437114467E-02 + progress = 0.114377 -RE_068 = 5.1847686788E-02 + progress = 0.011241 -RE_069 = 4.9396618072E-02 + progress = 0.047274 -RE_070 = 4.8265617483E-02 + progress = 0.022896 -RE_071 = 4.4243065296E-02 + progress = 0.083342 -RE_072 = 4.2750502805E-02 + progress = 0.033736 -RE_073 = 4.0802310132E-02 + progress = 0.045571 -RE_074 = 4.0235450033E-02 + progress = 0.013893 -RE_075 = 3.7346450559E-02 + progress = 0.071802 -RE_076 = 3.4752395942E-02 + progress = 0.069459 -RE_077 = 3.3163022904E-02 + progress = 0.045734 -RE_078 = 3.0508703687E-02 + progress = 0.080039 -RE_079 = 2.9653965141E-02 + progress = 0.028016 -RE_080 = 2.8094486449E-02 + progress = 0.052589 -RE_081 = 2.6599545023E-02 + progress = 0.053211 -RE_082 = 2.4129869566E-02 + progress = 0.092847 -RE_083 = 2.3084722797E-02 + progress = 0.043313 -RE_084 = 2.2510189241E-02 + progress = 0.024888 -RE_085 = 2.2443163914E-02 + progress = 0.002978 -RE_086 = 2.2101686307E-02 + progress = 0.015215 -RE_087 = 2.2187850147E-02 - progress =-0.003899 -RE_088 = 2.1774213804E-02 + progress = 0.018642 -RE_089 = 1.9823174924E-02 + progress = 0.089603 -RE_090 = 1.8416742575E-02 + progress = 0.070949 -RE_091 = 1.3830359364E-02 + progress = 0.249033 -RE_092 = 1.1912004878E-02 + progress = 0.138706 -RE_093 = 1.0091759932E-02 + progress = 0.152808 -RE_094 = 8.2110432159E-03 + progress = 0.186362 -RE_095 = 7.6143669795E-03 + progress = 0.072668 -RE_096 = 6.9321341908E-03 + progress = 0.089598 -RE_097 = 6.6811893817E-03 + progress = 0.036200 -RE_098 = 6.3687027597E-03 + progress = 0.046771 -RE_099 = 6.2864949945E-03 + progress = 0.012908 -RE_100 = 6.0376613609E-03 + progress = 0.039582 -RE_101 = 5.9369965306E-03 + progress = 0.016673 -RE_102 = 5.5622412197E-03 + progress = 0.063122 -RE_103 = 5.4046343092E-03 + progress = 0.028335 -RE_104 = 5.3470311975E-03 + progress = 0.010658 -RE_105 = 4.7987064610E-03 + progress = 0.102548 -RE_106 = 4.3694000092E-03 + progress = 0.089463 -RE_107 = 4.3232887162E-03 + progress = 0.010553 -RE_108 = 4.3130470636E-03 + progress = 0.002369 -RE_109 = 4.2619754162E-03 + progress = 0.011841 -RE_110 = 4.0360410752E-03 + progress = 0.053012 -RE_111 = 3.6434730839E-03 + progress = 0.097266 -RE_112 = 3.4973747494E-03 + progress = 0.040099 -RE_113 = 3.3935374945E-03 + progress = 0.029690 -RE_114 = 3.2443046700E-03 + progress = 0.043976 -RE_115 = 3.0992480154E-03 + progress = 0.044711 -RE_116 = 2.8197442277E-03 + progress = 0.090184 -RE_117 = 2.8007075337E-03 + progress = 0.006751 -RE_118 = 2.5012386435E-03 + progress = 0.106926 -RE_119 = 2.4373393221E-03 + progress = 0.025547 -RE_120 = 2.3067884743E-03 + progress = 0.053563 -RE_121 = 2.2310380004E-03 + progress = 0.032838 -RE_122 = 2.0757866082E-03 + progress = 0.069587 -RE_123 = 2.0289515364E-03 + progress = 0.022563 -RE_124 = 1.9597177495E-03 + progress = 0.034123 -RE_125 = 1.9116133452E-03 + progress = 0.024547 -RE_126 = 1.8347634803E-03 + progress = 0.040202 -RE_127 = 1.6855536636E-03 + progress = 0.081324 -RE_128 = 1.6848411269E-03 + progress = 0.000423 -RE_129 = 1.6066266670E-03 + progress = 0.046422 -RE_130 = 1.4189157324E-03 + progress = 0.116835 -RE_131 = 1.3988534025E-03 + progress = 0.014139 -RE_132 = 1.3939966031E-03 + progress = 0.003472 -RE_133 = 1.4271616300E-03 - progress =-0.023791 -RE_134 = 1.4238972794E-03 -+ progress = 0.002287 -RE_135 = 1.3806794864E-03 + progress = 0.030352 -RE_136 = 1.3803513941E-03 + progress = 0.000238 -RE_137 = 1.3879713372E-03 - progress =-0.005520 -RE_138 = 1.3721828268E-03 + progress = 0.011375 -RE_139 = 1.3737824904E-03 - progress =-0.001166 -RE_140 = 1.3549363874E-03 + progress = 0.013718 -RE_141 = 1.3340915121E-03 + progress = 0.015384 -RE_142 = 1.3043509824E-03 + progress = 0.022293 -RE_143 = 1.2315721402E-03 + progress = 0.055797 -RE_144 = 1.1545774270E-03 + progress = 0.062517 -RE_145 = 1.1358450055E-03 + progress = 0.016224 -RE_146 = 1.0583481237E-03 + progress = 0.068228 -RE_147 = 1.0216825370E-03 + progress = 0.034644 -RE_148 = 1.0042213793E-03 + progress = 0.017091 -RE_149 = 9.0269978616E-04 + progress = 0.101095 -RE_150 = 8.7069507652E-04 + progress = 0.035454 -RE_151 = 8.5784473208E-04 + progress = 0.014759 -RE_152 = 8.8207251587E-04 - progress =-0.028243 -RE_153 = 9.0252808769E-04 - progress =-0.023190 -RE_154 = 8.1448851217E-04 + progress = 0.097548 -RE_155 = 7.6667737560E-04 + progress = 0.058701 -RE_156 = 7.4015587886E-04 + progress = 0.034593 -RE_157 = 7.1348351873E-04 + progress = 0.036036 -RE_158 = 6.1203996907E-04 + progress = 0.142181 -RE_159 = 6.0812142928E-04 + progress = 0.006402 -RE_160 = 5.5946412044E-04 + progress = 0.080012 -RE_161 = 5.1405252861E-04 + progress = 0.081170 -RE_162 = 4.7006612518E-04 + progress = 0.085568 -RE_163 = 4.0939924311E-04 + progress = 0.129060 -RE_164 = 3.8071626463E-04 + progress = 0.070061 -RE_165 = 3.6462767231E-04 + progress = 0.042259 -RE_166 = 2.8060518005E-04 + progress = 0.230434 -RE_167 = 2.2711182697E-04 + progress = 0.190636 -RE_168 = 2.0591501265E-04 + progress = 0.093332 -RE_169 = 2.0684955608E-04 - progress =-0.004538 -RE_170 = 2.0401299440E-04 + progress = 0.013713 -RE_171 = 1.9250456160E-04 + progress = 0.056410 -RE_172 = 1.8594870923E-04 + progress = 0.034056 -RE_173 = 1.7320304093E-04 + progress = 0.068544 -RE_174 = 1.5831279301E-04 + progress = 0.085970 -RE_175 = 1.4624510316E-04 + progress = 0.076227 -RE_176 = 1.3588734406E-04 + progress = 0.070825 -RE_177 = 1.2841037218E-04 + progress = 0.055023 -RE_178 = 1.1786560033E-04 + progress = 0.082118 -RE_179 = 1.0847003132E-04 + progress = 0.079714 -RE_180 = 1.0747010039E-04 + progress = 0.009218 -RE_181 = 1.0606298915E-04 + progress = 0.013093 -RE_182 = 1.0704210856E-04 - progress =-0.009231 -RE_183 = 1.0432791770E-04 + progress = 0.025356 -RE_184 = 1.0326846049E-04 + progress = 0.010155 -RE_185 = 1.0073943982E-04 + progress = 0.024490 -RE_186 = 8.2325397430E-05 + progress = 0.182789 -RE_187 = 7.7974598802E-05 + progress = 0.052849 -RE_188 = 7.7043586210E-05 + progress = 0.011940 -RE_189 = 6.9476295101E-05 + progress = 0.098221 -RE_190 = 6.9128969208E-05 + progress = 0.004999 -RE_191 = 6.5007548902E-05 + progress = 0.059619 -RE_192 = 6.4032028103E-05 + progress = 0.015006 -RE_193 = 5.5194202698E-05 + progress = 0.138022 -RE_194 = 5.1137682118E-05 + progress = 0.073495 -RE_195 = 4.7858021042E-05 + progress = 0.064134 -RE_196 = 4.3081377971E-05 + progress = 0.099809 -RE_197 = 3.9858017522E-05 + progress = 0.074820 -RE_198 = 3.8741199045E-05 + progress = 0.028020 -RE_199 = 3.9417766267E-05 - progress =-0.017464 -RE_200 = 3.9228582829E-05 -+ progress = 0.004799 -RE_201 = 3.9057224623E-05 -+ progress = 0.004368 -RE_202 = 3.9027128258E-05 -+ progress = 0.000771 -RE_203 = 3.6265042565E-05 + progress = 0.070773 -RE_204 = 3.5199390540E-05 + progress = 0.029385 -RE_205 = 3.3243304547E-05 + progress = 0.055572 -RE_206 = 3.2419622872E-05 + progress = 0.024777 -RE_207 = 3.0553218734E-05 + progress = 0.057570 -RE_208 = 3.0176818129E-05 + progress = 0.012320 -RE_209 = 2.8774098274E-05 + progress = 0.046483 -RE_210 = 2.8732253816E-05 + progress = 0.001454 -RE_211 = 2.8724239564E-05 + progress = 0.000279 -RE_212 = 2.8670346017E-05 + progress = 0.001876 -RE_213 = 2.7346593198E-05 + progress = 0.046171 -RE_214 = 2.5454501055E-05 + progress = 0.069189 -RE_215 = 2.4669796172E-05 + progress = 0.030828 -RE_216 = 2.3659201793E-05 + progress = 0.040965 -RE_217 = 2.1379194424E-05 + progress = 0.096369 -RE_218 = 2.0964218902E-05 + progress = 0.019410 -RE_219 = 1.7130283075E-05 + progress = 0.182880 -RE_220 = 1.6383386889E-05 + progress = 0.043601 -RE_221 = 1.6431482802E-05 - progress =-0.002936 -RE_222 = 1.4315444741E-05 + progress = 0.128779 -RE_223 = 1.4072107059E-05 + progress = 0.016998 -RE_224 = 1.2988201726E-05 + progress = 0.077025 -RE_225 = 1.0335145808E-05 + progress = 0.204267 -RE_226 = 9.4609392385E-06 + progress = 0.084586 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 226 -Total number of matrix-vector products: 226 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.8180 ---Everything below is processor times-- -Total time: 0.7919 - Initialization time: 0.1131 - init interaction: 0.0000 - init Dmatrix: 0.0066 - FFT setup: 0.1057 - make particle: 0.0002 - Internal fields: 0.6781 - one solution: 0.6781 - matvec products: 0.6448 - incident beam: 0.0017 - init solver: 0.0036 - one iteration: 0.0029 - matvec products: 0.0028 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.62/CrossSec-Y deleted file mode 100644 index 51bc979b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.62/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.605563634e-24 -Qext = 8.998184829e-29 -Cabs = 1.456567665e-24 -Qabs = 8.16315516e-29 -Cenh = 1.6055636344E-24 -Crad = 1.4899596931E-25 - -EELS and Cathodoluminescence - -Peels = 3.1937708876E-03 -Pcl = 2.9638127008E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.62/log deleted file mode 100644 index 4d926738..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.62/log +++ /dev/null @@ -1,190 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.62 -grid 16 -lambda 342.49778570058356 -m 0.14 1.14 ' -lambda: 342.4977857 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 0.14+1.14i -Dipoles/lambda: 36.5331 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.382558354 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:-488.2819905+303.6795378i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.2525622324E-01 + progress = 0.074744 -RE_002 = 9.6313600612E-01 - progress =-0.040940 -RE_003 = 1.0020015750E+00 - progress =-0.040353 -RE_004 = 1.0582490458E+00 - progress =-0.056135 -RE_005 = 9.3062662462E-01 -+ progress = 0.120598 -RE_006 = 9.1207780914E-01 + progress = 0.019932 -RE_007 = 8.7767519824E-01 + progress = 0.037719 -RE_008 = 8.5890049844E-01 + progress = 0.021391 -RE_009 = 7.7336897326E-01 + progress = 0.099583 -RE_010 = 7.5595426118E-01 + progress = 0.022518 -RE_011 = 7.0346419593E-01 + progress = 0.069436 -RE_012 = 5.9968760647E-01 + progress = 0.147522 -RE_013 = 5.5089673904E-01 + progress = 0.081360 -RE_014 = 5.1574022500E-01 + progress = 0.063817 -RE_015 = 4.9425237347E-01 + progress = 0.041664 -RE_016 = 4.0884161921E-01 + progress = 0.172808 -RE_017 = 3.8091297938E-01 + progress = 0.068312 -RE_018 = 3.0686353797E-01 + progress = 0.194400 -RE_019 = 3.0202195382E-01 + progress = 0.015778 -RE_020 = 3.0201776899E-01 + progress = 0.000014 -RE_021 = 2.9681643616E-01 + progress = 0.017222 -RE_022 = 2.9054167103E-01 + progress = 0.021140 -RE_023 = 2.7761134598E-01 + progress = 0.044504 -RE_024 = 2.7934850751E-01 - progress =-0.006258 -RE_025 = 2.6353390929E-01 + progress = 0.056612 -RE_026 = 2.5928764560E-01 + progress = 0.016113 -RE_027 = 2.2546946562E-01 + progress = 0.130427 -RE_028 = 1.9539298356E-01 + progress = 0.133395 -RE_029 = 1.7323135015E-01 + progress = 0.113421 -RE_030 = 1.4643827732E-01 + progress = 0.154666 -RE_031 = 1.4329280131E-01 + progress = 0.021480 -RE_032 = 9.6691854282E-02 + progress = 0.325215 -RE_033 = 7.4725325544E-02 + progress = 0.227181 -RE_034 = 6.8447735461E-02 + progress = 0.084009 -RE_035 = 6.7793424569E-02 + progress = 0.009559 -RE_036 = 5.8481178392E-02 + progress = 0.137362 -RE_037 = 5.6999780589E-02 + progress = 0.025331 -RE_038 = 5.8405315988E-02 - progress =-0.024659 -RE_039 = 5.7240396127E-02 -+ progress = 0.019945 -RE_040 = 5.4948299627E-02 + progress = 0.040043 -RE_041 = 5.2892336946E-02 + progress = 0.037416 -RE_042 = 5.3242191850E-02 - progress =-0.006614 -RE_043 = 5.2478454422E-02 + progress = 0.014345 -RE_044 = 5.2943481528E-02 - progress =-0.008861 -RE_045 = 5.3108819129E-02 - progress =-0.003123 -RE_046 = 4.3521000286E-02 + progress = 0.180532 -RE_047 = 3.8418858697E-02 + progress = 0.117234 -RE_048 = 2.8654651971E-02 + progress = 0.254151 -RE_049 = 2.4329382207E-02 + progress = 0.150945 -RE_050 = 1.8027731771E-02 + progress = 0.259014 -RE_051 = 1.5468517063E-02 + progress = 0.141960 -RE_052 = 1.0370679702E-02 + progress = 0.329562 -RE_053 = 9.7760005079E-03 + progress = 0.057342 -RE_054 = 8.5598535093E-03 + progress = 0.124401 -RE_055 = 8.7170493337E-03 - progress =-0.018364 -RE_056 = 7.3488371529E-03 + progress = 0.156958 -RE_057 = 7.4563048996E-03 - progress =-0.014624 -RE_058 = 6.9385746227E-03 + progress = 0.069435 -RE_059 = 7.0521919690E-03 - progress =-0.016375 -RE_060 = 6.4646672832E-03 + progress = 0.083311 -RE_061 = 6.5176404568E-03 - progress =-0.008194 -RE_062 = 6.0514748669E-03 + progress = 0.071524 -RE_063 = 5.9917697990E-03 + progress = 0.009866 -RE_064 = 5.7546241125E-03 + progress = 0.039579 -RE_065 = 4.8611861719E-03 + progress = 0.155256 -RE_066 = 3.9926741192E-03 + progress = 0.178663 -RE_067 = 3.6532917943E-03 + progress = 0.085001 -RE_068 = 2.5709003901E-03 + progress = 0.296278 -RE_069 = 2.3804788533E-03 + progress = 0.074068 -RE_070 = 1.9929926752E-03 + progress = 0.162777 -RE_071 = 1.8724445138E-03 + progress = 0.060486 -RE_072 = 1.5601465062E-03 + progress = 0.166786 -RE_073 = 1.1989946209E-03 + progress = 0.231486 -RE_074 = 1.2322136484E-03 - progress =-0.027706 -RE_075 = 1.1799988038E-03 + progress = 0.042375 -RE_076 = 1.1517408665E-03 + progress = 0.023947 -RE_077 = 1.1260417634E-03 + progress = 0.022313 -RE_078 = 1.1051980761E-03 + progress = 0.018511 -RE_079 = 1.0851613958E-03 + progress = 0.018129 -RE_080 = 1.0782171218E-03 + progress = 0.006399 -RE_081 = 1.0368961583E-03 + progress = 0.038323 -RE_082 = 7.8846940998E-04 + progress = 0.239587 -RE_083 = 7.3396279743E-04 + progress = 0.069130 -RE_084 = 5.7606801782E-04 + progress = 0.215126 -RE_085 = 5.8272542947E-04 - progress =-0.011557 -RE_086 = 5.0650383379E-04 + progress = 0.130802 -RE_087 = 4.5454320388E-04 + progress = 0.102587 -RE_088 = 4.1295470197E-04 + progress = 0.091495 -RE_089 = 3.7298831688E-04 + progress = 0.096782 -RE_090 = 3.3776213524E-04 + progress = 0.094443 -RE_091 = 2.7045179160E-04 + progress = 0.199283 -RE_092 = 2.5043199393E-04 + progress = 0.074024 -RE_093 = 2.0629883722E-04 + progress = 0.176228 -RE_094 = 1.8424312854E-04 + progress = 0.106911 -RE_095 = 1.5957408998E-04 + progress = 0.133894 -RE_096 = 1.5419280999E-04 + progress = 0.033723 -RE_097 = 1.1680079516E-04 + progress = 0.242502 -RE_098 = 1.0580955949E-04 + progress = 0.094102 -RE_099 = 8.4085442794E-05 + progress = 0.205313 -RE_100 = 7.0802733688E-05 + progress = 0.157967 -RE_101 = 5.8821907576E-05 + progress = 0.169214 -RE_102 = 5.0736024023E-05 + progress = 0.137464 -RE_103 = 4.7100347064E-05 + progress = 0.071659 -RE_104 = 4.8321027138E-05 - progress =-0.025917 -RE_105 = 5.0126648519E-05 - progress =-0.037367 -RE_106 = 4.0720171941E-05 + progress = 0.187654 -RE_107 = 3.7526988142E-05 + progress = 0.078418 -RE_108 = 3.2111604994E-05 + progress = 0.144306 -RE_109 = 2.8483602513E-05 + progress = 0.112981 -RE_110 = 2.5982147536E-05 + progress = 0.087821 -RE_111 = 2.2292801499E-05 + progress = 0.141995 -RE_112 = 2.0954342221E-05 + progress = 0.060040 -RE_113 = 2.0250062607E-05 + progress = 0.033610 -RE_114 = 1.8684780905E-05 + progress = 0.077298 -RE_115 = 1.7134309616E-05 + progress = 0.082980 -RE_116 = 1.6500850478E-05 + progress = 0.036970 -RE_117 = 1.6053194098E-05 + progress = 0.027129 -RE_118 = 1.5579644920E-05 + progress = 0.029499 -RE_119 = 1.5465193577E-05 + progress = 0.007346 -RE_120 = 1.5235625342E-05 + progress = 0.014844 -RE_121 = 1.4784851127E-05 + progress = 0.029587 -RE_122 = 1.4724099472E-05 + progress = 0.004109 -RE_123 = 1.4589525165E-05 + progress = 0.009140 -RE_124 = 1.3910061347E-05 + progress = 0.046572 -RE_125 = 1.2573671086E-05 + progress = 0.096074 -RE_126 = 1.1572208614E-05 + progress = 0.079648 -RE_127 = 8.6850403486E-06 + progress = 0.249492 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 127 -Total number of matrix-vector products: 127 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.4825 ---Everything below is processor times-- -Total time: 0.4652 - Initialization time: 0.1354 - init interaction: 0.0000 - init Dmatrix: 0.0066 - FFT setup: 0.1279 - make particle: 0.0002 - Internal fields: 0.3293 - one solution: 0.3293 - matvec products: 0.3126 - incident beam: 0.0013 - init solver: 0.0034 - one iteration: 0.0020 - matvec products: 0.0019 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.74/CrossSec-Y deleted file mode 100644 index 3c0e74b0..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 6.070105509e-25 -Qext = 3.401916319e-29 -Cabs = 5.481455716e-25 -Qabs = 3.07201475e-29 -Cenh = 6.0701055086E-25 -Crad = 5.8864979236E-26 - -EELS and Cathodoluminescence - -Peels = 1.1687172202E-03 -Pcl = 1.1333660478E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.74/log deleted file mode 100644 index 0e7da9e5..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.74/log +++ /dev/null @@ -1,140 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.74 -grid 16 -lambda 331.5085519347894 -m 0.17 0.83 ' -lambda: 331.5085519 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 0.17+0.83i -Dipoles/lambda: 35.3609 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.428389017 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:-224.9823428+88.80703237i -x_0 = E_inc -RE_000 = 7.6812984326E-01 -RE_001 = 5.5104246019E-01 + progress = 0.282618 -RE_002 = 4.3290771453E-01 + progress = 0.214384 -RE_003 = 3.9664458622E-01 + progress = 0.083766 -RE_004 = 3.8096901955E-01 + progress = 0.039520 -RE_005 = 2.9417138255E-01 + progress = 0.227834 -RE_006 = 3.0035780217E-01 - progress =-0.021030 -RE_007 = 3.0941954000E-01 - progress =-0.030170 -RE_008 = 2.3645730397E-01 + progress = 0.235804 -RE_009 = 2.0004086910E-01 + progress = 0.154009 -RE_010 = 1.9483410875E-01 + progress = 0.026028 -RE_011 = 1.8276295113E-01 + progress = 0.061956 -RE_012 = 1.5058059826E-01 + progress = 0.176088 -RE_013 = 1.4437349225E-01 + progress = 0.041221 -RE_014 = 1.1906955694E-01 + progress = 0.175267 -RE_015 = 7.9853150648E-02 + progress = 0.329357 -RE_016 = 5.6110354698E-02 + progress = 0.297331 -RE_017 = 6.0169057680E-02 - progress =-0.072334 -RE_018 = 5.9269319286E-02 -+ progress = 0.014954 -RE_019 = 5.9829282164E-02 - progress =-0.009448 -RE_020 = 5.6638620205E-02 -+ progress = 0.053329 -RE_021 = 4.6185431279E-02 + progress = 0.184559 -RE_022 = 4.2839895503E-02 + progress = 0.072437 -RE_023 = 3.8233045260E-02 + progress = 0.107536 -RE_024 = 3.7660071373E-02 + progress = 0.014986 -RE_025 = 3.4062875692E-02 + progress = 0.095517 -RE_026 = 3.0243260475E-02 + progress = 0.112134 -RE_027 = 2.7501188993E-02 + progress = 0.090667 -RE_028 = 2.6525787371E-02 + progress = 0.035468 -RE_029 = 1.7018683794E-02 + progress = 0.358410 -RE_030 = 1.6862421699E-02 + progress = 0.009182 -RE_031 = 1.3693033780E-02 + progress = 0.187956 -RE_032 = 9.9150786047E-03 + progress = 0.275903 -RE_033 = 5.0875536039E-03 + progress = 0.486887 -RE_034 = 4.8154355120E-03 + progress = 0.053487 -RE_035 = 4.0732809478E-03 + progress = 0.154120 -RE_036 = 2.9284579922E-03 + progress = 0.281057 -RE_037 = 2.9137487186E-03 + progress = 0.005023 -RE_038 = 2.0256247486E-03 + progress = 0.304805 -RE_039 = 2.0767908558E-03 - progress =-0.025259 -RE_040 = 2.1824562513E-03 - progress =-0.050879 -RE_041 = 2.2794709602E-03 - progress =-0.044452 -RE_042 = 2.2818324415E-03 - progress =-0.001036 -RE_043 = 1.5204279862E-03 + progress = 0.333681 -RE_044 = 1.3986887481E-03 + progress = 0.080069 -RE_045 = 8.0354775672E-04 + progress = 0.425499 -RE_046 = 7.5488899823E-04 + progress = 0.060555 -RE_047 = 5.1577598797E-04 + progress = 0.316753 -RE_048 = 4.7417799163E-04 + progress = 0.080651 -RE_049 = 4.0257284577E-04 + progress = 0.151009 -RE_050 = 3.9417268825E-04 + progress = 0.020866 -RE_051 = 3.0736717507E-04 + progress = 0.220222 -RE_052 = 2.2280309031E-04 + progress = 0.275124 -RE_053 = 2.1333354983E-04 + progress = 0.042502 -RE_054 = 1.7681543766E-04 + progress = 0.171178 -RE_055 = 1.4644682551E-04 + progress = 0.171753 -RE_056 = 1.4135427820E-04 + progress = 0.034774 -RE_057 = 1.3649429670E-04 + progress = 0.034382 -RE_058 = 1.0104874935E-04 + progress = 0.259685 -RE_059 = 6.5982048061E-05 + progress = 0.347028 -RE_060 = 6.7290712769E-05 - progress =-0.019834 -RE_061 = 5.5227869400E-05 + progress = 0.179265 -RE_062 = 4.9364802511E-05 + progress = 0.106161 -RE_063 = 4.4753026718E-05 + progress = 0.093422 -RE_064 = 4.5559859965E-05 - progress =-0.018029 -RE_065 = 3.5246756675E-05 + progress = 0.226364 -RE_066 = 3.2611879609E-05 + progress = 0.074755 -RE_067 = 2.7736291457E-05 + progress = 0.149503 -RE_068 = 2.6118782500E-05 + progress = 0.058317 -RE_069 = 2.2592865640E-05 + progress = 0.134995 -RE_070 = 2.0267881430E-05 + progress = 0.102908 -RE_071 = 1.3391622451E-05 + progress = 0.339269 -RE_072 = 1.2591525943E-05 + progress = 0.059746 -RE_073 = 1.0377080585E-05 + progress = 0.175868 -RE_074 = 1.0790032979E-05 - progress =-0.039795 -RE_075 = 1.0266454216E-05 + progress = 0.048524 -RE_076 = 1.0167555260E-05 + progress = 0.009633 -RE_077 = 8.6163478852E-06 + progress = 0.152564 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 77 -Total number of matrix-vector products: 78 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.3524 ---Everything below is processor times-- -Total time: 0.3473 - Initialization time: 0.1044 - init interaction: 0.0000 - init Dmatrix: 0.0063 - FFT setup: 0.0972 - make particle: 0.0002 - Internal fields: 0.2421 - one solution: 0.2421 - matvec products: 0.2296 - incident beam: 0.0013 - init solver: 0.0030 - one iteration: 0.0033 - matvec products: 0.0032 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.87/CrossSec-Y deleted file mode 100644 index d1f1cb46..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.87/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.930390016e-25 -Qext = 1.081863452e-29 -Cabs = 1.866196099e-25 -Qabs = 1.045886757e-29 -Cenh = 1.9303900157E-25 -Crad = 6.4193916730E-27 - -EELS and Cathodoluminescence - -Peels = 3.5918558832E-04 -Pcl = 1.1944492853E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.87/log deleted file mode 100644 index 9c46e319..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.87/log +++ /dev/null @@ -1,72 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.87 -grid 16 -lambda 320.3726057457655 -m 0.81 0.39 ' -lambda: 320.3726057 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 0.81+0.39i -Dipoles/lambda: 34.1731 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.478038903 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:-24.8589861+55.90532617i -x_0 = E_inc -RE_000 = 1.9689407786E-01 -RE_001 = 8.2911128044E-02 + progress = 0.578905 -RE_002 = 1.5571122632E-02 + progress = 0.812195 -RE_003 = 6.5648135366E-03 + progress = 0.578398 -RE_004 = 2.9120932966E-03 + progress = 0.556409 -RE_005 = 5.9844549893E-04 + progress = 0.794496 -RE_006 = 1.4824058444E-04 + progress = 0.752291 -RE_007 = 1.9115111009E-04 - progress =-0.289465 -RE_008 = 2.9934053157E-05 + progress = 0.843401 -RE_009 = 3.5785562600E-06 + progress = 0.880452 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 9 -Total number of matrix-vector products: 10 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1219 ---Everything below is processor times-- -Total time: 0.1189 - Initialization time: 0.0882 - init interaction: 0.0000 - init Dmatrix: 0.0065 - FFT setup: 0.0809 - make particle: 0.0002 - Internal fields: 0.0299 - one solution: 0.0299 - matvec products: 0.0270 - incident beam: 0.0013 - init solver: 0.0031 - one iteration: 0.0024 - matvec products: 0.0022 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.99/CrossSec-Y deleted file mode 100644 index 4e470261..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.99/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.539173338e-25 -Qext = 1.423048612e-29 -Cabs = 2.423569667e-25 -Qabs = 1.358259949e-29 -Cenh = 2.5391733379E-25 -Crad = 1.1560367113E-26 - -EELS and Cathodoluminescence - -Peels = 4.5825188377E-04 -Pcl = 2.0863325584E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/3.99/log deleted file mode 100644 index 1660cd2f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/3.99/log +++ /dev/null @@ -1,74 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/3.99 -grid 16 -lambda 310.737339407547 -m 1.13 0.62 ' -lambda: 310.7373394 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 1.13+0.62i -Dipoles/lambda: 33.1453 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.523869566 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:31.46648227+80.047863i -x_0 = E_inc -RE_000 = 2.7989213832E-01 -RE_001 = 1.5719773037E-01 + progress = 0.438363 -RE_002 = 4.2382108532E-02 + progress = 0.730390 -RE_003 = 2.3602053506E-02 + progress = 0.443113 -RE_004 = 1.4689388430E-02 + progress = 0.377622 -RE_005 = 3.7702263248E-03 + progress = 0.743337 -RE_006 = 1.2807259996E-03 + progress = 0.660305 -RE_007 = 1.4303941961E-03 - progress =-0.116862 -RE_008 = 4.6225125200E-04 + progress = 0.676836 -RE_009 = 5.0759495713E-05 + progress = 0.890191 -RE_010 = 2.2136201993E-05 + progress = 0.563900 -RE_011 = 8.3219865114E-06 + progress = 0.624055 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 11 -Total number of matrix-vector products: 12 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1741 ---Everything below is processor times-- -Total time: 0.1687 - Initialization time: 0.1353 - init interaction: 0.0000 - init Dmatrix: 0.0067 - FFT setup: 0.1278 - make particle: 0.0002 - Internal fields: 0.0326 - one solution: 0.0326 - matvec products: 0.0292 - incident beam: 0.0017 - init solver: 0.0034 - one iteration: 0.0032 - matvec products: 0.0030 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.12/CrossSec-Y deleted file mode 100644 index 950a0763..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.145172708e-25 -Qext = 1.762673539e-29 -Cabs = 2.916781844e-25 -Qabs = 1.634674676e-29 -Cenh = 3.1451727077E-25 -Crad = 2.2839086401E-26 - -EELS and Cathodoluminescence - -Peels = 5.4970803849E-04 -Pcl = 3.9917774167E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.12/log deleted file mode 100644 index 8b8f7be2..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.12/log +++ /dev/null @@ -1,80 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.12 -grid 16 -lambda 300.9325204456584 -m 1.34 0.96 ' -lambda: 300.9325204 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 1.34+0.96i -Dipoles/lambda: 32.0995 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.573519452 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:82.72270046+102.0407461i -x_0 = E_inc -RE_000 = 4.3219800267E-01 -RE_001 = 3.0980781299E-01 + progress = 0.283181 -RE_002 = 1.3317391245E-01 + progress = 0.570140 -RE_003 = 9.3575642506E-02 + progress = 0.297343 -RE_004 = 7.4727091619E-02 + progress = 0.201426 -RE_005 = 3.3988605808E-02 + progress = 0.545164 -RE_006 = 1.7576051055E-02 + progress = 0.482884 -RE_007 = 1.7918510237E-02 - progress =-0.019484 -RE_008 = 1.3087518317E-02 + progress = 0.269609 -RE_009 = 1.7816710764E-03 + progress = 0.863865 -RE_010 = 1.1206022504E-03 + progress = 0.371039 -RE_011 = 5.5971493567E-04 + progress = 0.500523 -RE_012 = 3.3095770496E-04 + progress = 0.408703 -RE_013 = 2.0650166308E-04 + progress = 0.376048 -RE_014 = 6.0014703481E-05 + progress = 0.709374 -RE_015 = 4.5850417430E-05 + progress = 0.236014 -RE_016 = 3.1949741677E-05 + progress = 0.303174 -RE_017 = 8.0163004337E-06 + progress = 0.749097 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 17 -Total number of matrix-vector products: 18 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1847 ---Everything below is processor times-- -Total time: 0.1808 - Initialization time: 0.1199 - init interaction: 0.0000 - init Dmatrix: 0.0065 - FFT setup: 0.1126 - make particle: 0.0002 - Internal fields: 0.0601 - one solution: 0.0601 - matvec products: 0.0550 - incident beam: 0.0018 - init solver: 0.0036 - one iteration: 0.0033 - matvec products: 0.0031 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.24/CrossSec-Y deleted file mode 100644 index fa3aa608..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.24/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.352490892e-25 -Qext = 1.878862478e-29 -Cabs = 3.069283384e-25 -Qabs = 1.720142297e-29 -Cenh = 3.3524908918E-25 -Crad = 2.8320750824E-26 - -EELS and Cathodoluminescence - -Peels = 5.6935947902E-04 -Pcl = 4.8097633834E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.24/log deleted file mode 100644 index 0aa320ec..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.24/log +++ /dev/null @@ -1,84 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.24 -grid 16 -lambda 292.4155623198378 -m 1.39 1.16 ' -lambda: 292.4155623 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 1.39+1.16i -Dipoles/lambda: 31.191 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.619350116 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:107.3924241+111.3588011i -x_0 = E_inc -RE_000 = 5.1376358425E-01 -RE_001 = 4.0132160322E-01 + progress = 0.218859 -RE_002 = 2.0332061487E-01 + progress = 0.493372 -RE_003 = 1.4966312353E-01 + progress = 0.263906 -RE_004 = 1.2869631493E-01 + progress = 0.140093 -RE_005 = 7.0433688813E-02 + progress = 0.452714 -RE_006 = 4.1688888573E-02 + progress = 0.408112 -RE_007 = 4.0996936519E-02 + progress = 0.016598 -RE_008 = 3.0945949536E-02 + progress = 0.245164 -RE_009 = 6.5194198414E-03 + progress = 0.789329 -RE_010 = 5.0147671373E-03 + progress = 0.230795 -RE_011 = 2.4365820377E-03 + progress = 0.514119 -RE_012 = 1.7386930445E-03 + progress = 0.286421 -RE_013 = 1.2094289766E-03 + progress = 0.304403 -RE_014 = 4.8563306820E-04 + progress = 0.598461 -RE_015 = 3.8073175023E-04 + progress = 0.216009 -RE_016 = 2.7507107345E-04 + progress = 0.277520 -RE_017 = 7.7520120442E-05 + progress = 0.718181 -RE_018 = 5.5070792252E-05 + progress = 0.289594 -RE_019 = 3.2050445486E-05 + progress = 0.418014 -RE_020 = 1.5234531377E-05 + progress = 0.524670 -RE_021 = 8.1312428945E-06 + progress = 0.466262 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 21 -Total number of matrix-vector products: 22 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1978 ---Everything below is processor times-- -Total time: 0.1942 - Initialization time: 0.1220 - init interaction: 0.0000 - init Dmatrix: 0.0063 - FFT setup: 0.1149 - make particle: 0.0002 - Internal fields: 0.0716 - one solution: 0.0716 - matvec products: 0.0666 - incident beam: 0.0017 - init solver: 0.0033 - one iteration: 0.0028 - matvec products: 0.0027 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.36/CrossSec-Y deleted file mode 100644 index 0246995f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.36/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.345121792e-25 -Qext = 1.874732556e-29 -Cabs = 3.045617996e-25 -Qabs = 1.70687932e-29 -Cenh = 3.3451217916E-25 -Crad = 2.9950379606E-26 - -EELS and Cathodoluminescence - -Peels = 5.5247197244E-04 -Pcl = 4.9465300001E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.36/log deleted file mode 100644 index 3c3a4891..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.36/log +++ /dev/null @@ -1,86 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.36 -grid 16 -lambda 284.36742757709 -m 1.41 1.26 ' -lambda: 284.3674276 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 1.41+1.26i -Dipoles/lambda: 30.3325 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.665180779 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:119.6683584+114.0355759i -x_0 = E_inc -RE_000 = 5.5366614263E-01 -RE_001 = 4.5547294077E-01 + progress = 0.177351 -RE_002 = 2.4642839484E-01 + progress = 0.458962 -RE_003 = 1.8361655666E-01 + progress = 0.254889 -RE_004 = 1.6382193808E-01 + progress = 0.107804 -RE_005 = 9.4271810795E-02 + progress = 0.424547 -RE_006 = 5.7991924986E-02 + progress = 0.384843 -RE_007 = 5.4620195684E-02 + progress = 0.058141 -RE_008 = 3.5442630221E-02 + progress = 0.351108 -RE_009 = 1.1925192823E-02 + progress = 0.663535 -RE_010 = 9.9058144104E-03 + progress = 0.169337 -RE_011 = 4.1677475065E-03 + progress = 0.579263 -RE_012 = 3.3999956113E-03 + progress = 0.184213 -RE_013 = 2.5721296386E-03 + progress = 0.243490 -RE_014 = 1.3374640424E-03 + progress = 0.480017 -RE_015 = 1.0040531128E-03 + progress = 0.249286 -RE_016 = 6.6044672678E-04 + progress = 0.342219 -RE_017 = 2.1302687461E-04 + progress = 0.677450 -RE_018 = 1.6987566977E-04 + progress = 0.202562 -RE_019 = 8.8125058553E-05 + progress = 0.481238 -RE_020 = 4.6703888961E-05 + progress = 0.470027 -RE_021 = 2.6130351585E-05 + progress = 0.440510 -RE_022 = 1.1928701179E-05 + progress = 0.543493 -RE_023 = 7.3083268077E-06 + progress = 0.387333 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 23 -Total number of matrix-vector products: 24 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.2149 ---Everything below is processor times-- -Total time: 0.2079 - Initialization time: 0.1323 - init interaction: 0.0000 - init Dmatrix: 0.0068 - FFT setup: 0.1248 - make particle: 0.0002 - Internal fields: 0.0747 - one solution: 0.0747 - matvec products: 0.0684 - incident beam: 0.0018 - init solver: 0.0025 - one iteration: 0.0046 - matvec products: 0.0045 - Scattered fields: 0.0000 - Other sc.quantities: 0.0005 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.49/CrossSec-Y deleted file mode 100644 index cff0b673..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.49/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.295764752e-25 -Qext = 1.847071007e-29 -Cabs = 2.994699476e-25 -Qabs = 1.678342659e-29 -Cenh = 3.2957647517E-25 -Crad = 3.0106527533E-26 - -EELS and Cathodoluminescence - -Peels = 5.2856045668E-04 -Pcl = 4.8283543096E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.49/log deleted file mode 100644 index 3d9e84cd..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.49/log +++ /dev/null @@ -1,88 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.49 -grid 16 -lambda 276.1340722129426 -m 1.41 1.33 ' -lambda: 276.1340722 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 1.41+1.33i -Dipoles/lambda: 29.4543 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.714830665 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:127.7528751+116.5413314i -x_0 = E_inc -RE_000 = 5.8415706416E-01 -RE_001 = 5.0306483550E-01 + progress = 0.138819 -RE_002 = 2.8355177705E-01 + progress = 0.436351 -RE_003 = 2.1182153186E-01 + progress = 0.252971 -RE_004 = 1.9466224130E-01 + progress = 0.081008 -RE_005 = 1.1392531472E-01 + progress = 0.414754 -RE_006 = 7.0290920040E-02 + progress = 0.383009 -RE_007 = 6.2743078176E-02 + progress = 0.107380 -RE_008 = 3.7841492063E-02 + progress = 0.396882 -RE_009 = 1.8830338214E-02 + progress = 0.502389 -RE_010 = 1.3310837289E-02 + progress = 0.293117 -RE_011 = 6.1917981236E-03 + progress = 0.534830 -RE_012 = 5.2925819548E-03 + progress = 0.145227 -RE_013 = 4.0098329799E-03 + progress = 0.242367 -RE_014 = 2.7494675643E-03 + progress = 0.314319 -RE_015 = 1.9121655671E-03 + progress = 0.304532 -RE_016 = 1.1088054513E-03 + progress = 0.420131 -RE_017 = 4.4530833465E-04 + progress = 0.598389 -RE_018 = 3.5464757058E-04 + progress = 0.203591 -RE_019 = 1.7315833240E-04 + progress = 0.511745 -RE_020 = 9.8937088515E-05 + progress = 0.428632 -RE_021 = 5.4594209109E-05 + progress = 0.448193 -RE_022 = 2.9127326262E-05 + progress = 0.466476 -RE_023 = 1.8011314951E-05 + progress = 0.381635 -RE_024 = 1.1454255009E-05 + progress = 0.364052 -RE_025 = 7.0401421785E-06 + progress = 0.385369 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 25 -Total number of matrix-vector products: 26 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.2088 ---Everything below is processor times-- -Total time: 0.2048 - Initialization time: 0.1190 - init interaction: 0.0000 - init Dmatrix: 0.0066 - FFT setup: 0.1116 - make particle: 0.0002 - Internal fields: 0.0850 - one solution: 0.0850 - matvec products: 0.0794 - incident beam: 0.0018 - init solver: 0.0035 - one iteration: 0.0034 - matvec products: 0.0032 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.61/CrossSec-Y deleted file mode 100644 index dc026b86..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.61/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.268266074e-25 -Qext = 1.83165971e-29 -Cabs = 2.974680826e-25 -Qabs = 1.667123451e-29 -Cenh = 3.2682660743E-25 -Crad = 2.9358524861E-26 - -EELS and Cathodoluminescence - -Peels = 5.1050651148E-04 -Pcl = 4.5858316821E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.61/log deleted file mode 100644 index 9fb3239f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.61/log +++ /dev/null @@ -1,89 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.61 -grid 16 -lambda 268.9462004850569 -m 1.38 1.37 ' -lambda: 268.9462005 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 1.38+1.37i -Dipoles/lambda: 28.6876 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.760661329 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:131.7121486+121.2171585i -x_0 = E_inc -RE_000 = 6.0910301836E-01 -RE_001 = 5.4449746678E-01 + progress = 0.106067 -RE_002 = 3.1394066536E-01 + progress = 0.423430 -RE_003 = 2.3371462044E-01 + progress = 0.255545 -RE_004 = 2.1998423016E-01 + progress = 0.058749 -RE_005 = 1.2820963512E-01 + progress = 0.417187 -RE_006 = 7.7583600841E-02 + progress = 0.394869 -RE_007 = 6.6124122112E-02 + progress = 0.147705 -RE_008 = 4.2306309411E-02 + progress = 0.360199 -RE_009 = 2.5385314525E-02 + progress = 0.399964 -RE_010 = 1.4426278420E-02 + progress = 0.431708 -RE_011 = 8.7849873160E-03 + progress = 0.391043 -RE_012 = 7.2217662647E-03 + progress = 0.177942 -RE_013 = 4.5256121246E-03 + progress = 0.373337 -RE_014 = 3.9976341369E-03 + progress = 0.116664 -RE_015 = 2.6956588514E-03 + progress = 0.325686 -RE_016 = 1.4452016217E-03 + progress = 0.463878 -RE_017 = 7.3357137666E-04 + progress = 0.492409 -RE_018 = 5.4807051200E-04 + progress = 0.252874 -RE_019 = 2.6662726273E-04 + progress = 0.513516 -RE_020 = 1.5754043123E-04 + progress = 0.409136 -RE_021 = 8.2165707606E-05 + progress = 0.478447 -RE_022 = 4.8361343581E-05 + progress = 0.411417 -RE_023 = 3.0641281073E-05 + progress = 0.366410 -RE_024 = 2.0948126054E-05 + progress = 0.316343 -RE_025 = 1.2617605818E-05 + progress = 0.397674 -RE_026 = 5.4736833574E-06 + progress = 0.566187 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 26 -Total number of matrix-vector products: 27 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.2349 ---Everything below is processor times-- -Total time: 0.2265 - Initialization time: 0.1395 - init interaction: 0.0000 - init Dmatrix: 0.0066 - FFT setup: 0.1323 - make particle: 0.0002 - Internal fields: 0.0862 - one solution: 0.0862 - matvec products: 0.0804 - incident beam: 0.0018 - init solver: 0.0033 - one iteration: 0.0044 - matvec products: 0.0043 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.74/CrossSec-Y deleted file mode 100644 index d1639938..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.207287066e-25 -Qext = 1.797484771e-29 -Cabs = 2.928264031e-25 -Qabs = 1.641109727e-29 -Cenh = 3.2072870661E-25 -Crad = 2.7902303528E-26 - -EELS and Cathodoluminescence - -Peels = 4.8724152817E-04 -Pcl = 4.2388351060E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.74/log deleted file mode 100644 index b69e96f2..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.74/log +++ /dev/null @@ -1,89 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.74 -grid 16 -lambda 261.57003886837816 -m 1.35 1.39 ' -lambda: 261.5700389 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 1.35+1.39i -Dipoles/lambda: 27.9008 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.810311214 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:133.5347182+125.4204196i -x_0 = E_inc -RE_000 = 6.2795707588E-01 -RE_001 = 5.8366407092E-01 + progress = 0.070535 -RE_002 = 3.4005560330E-01 + progress = 0.417378 -RE_003 = 2.5185477598E-01 + progress = 0.259372 -RE_004 = 2.4240547189E-01 + progress = 0.037519 -RE_005 = 1.3950468804E-01 + progress = 0.424499 -RE_006 = 8.1735464117E-02 + progress = 0.414102 -RE_007 = 6.7564327449E-02 + progress = 0.173378 -RE_008 = 4.7407155417E-02 + progress = 0.298340 -RE_009 = 3.1544976938E-02 + progress = 0.334595 -RE_010 = 1.5841605587E-02 + progress = 0.497809 -RE_011 = 1.2236295972E-02 + progress = 0.227585 -RE_012 = 9.3460401095E-03 + progress = 0.236203 -RE_013 = 5.5291314179E-03 + progress = 0.408398 -RE_014 = 5.5219653155E-03 + progress = 0.001296 -RE_015 = 3.5292028809E-03 + progress = 0.360879 -RE_016 = 1.7234844729E-03 + progress = 0.511650 -RE_017 = 1.0707098776E-03 + progress = 0.378753 -RE_018 = 7.3213092742E-04 + progress = 0.316219 -RE_019 = 3.5237569525E-04 + progress = 0.518699 -RE_020 = 2.1598882638E-04 + progress = 0.387050 -RE_021 = 1.0754405359E-04 + progress = 0.502085 -RE_022 = 6.2476955988E-05 + progress = 0.419057 -RE_023 = 4.0084083553E-05 + progress = 0.358418 -RE_024 = 2.9174104425E-05 + progress = 0.272177 -RE_025 = 1.7988490375E-05 + progress = 0.383409 -RE_026 = 9.2612644296E-06 + progress = 0.485156 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 26 -Total number of matrix-vector products: 27 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.2302 ---Everything below is processor times-- -Total time: 0.2213 - Initialization time: 0.1331 - init interaction: 0.0000 - init Dmatrix: 0.0065 - FFT setup: 0.1258 - make particle: 0.0002 - Internal fields: 0.0873 - one solution: 0.0873 - matvec products: 0.0813 - incident beam: 0.0019 - init solver: 0.0034 - one iteration: 0.0031 - matvec products: 0.0030 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.86/CrossSec-Y deleted file mode 100644 index 50aad87f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.86/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.120599316e-25 -Qext = 1.748901683e-29 -Cabs = 2.859038008e-25 -Qabs = 1.60231285e-29 -Cenh = 3.1205993162E-25 -Crad = 2.6156130788E-26 - -EELS and Cathodoluminescence - -Peels = 4.6236669660E-04 -Pcl = 3.8754490927E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.86/log deleted file mode 100644 index 0b764a27..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.86/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.86 -grid 16 -lambda 255.11151939014658 -m 1.33 1.39 ' -lambda: 255.1115194 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 1.33+1.39i -Dipoles/lambda: 27.2119 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.856141878 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:133.1146627+128.0135886i -x_0 = E_inc -RE_000 = 6.3702738500E-01 -RE_001 = 6.1378134836E-01 + progress = 0.036491 -RE_002 = 3.5697023138E-01 + progress = 0.418408 -RE_003 = 2.6284695986E-01 + progress = 0.263673 -RE_004 = 2.5768606760E-01 + progress = 0.019635 -RE_005 = 1.4578082043E-01 + progress = 0.434270 -RE_006 = 8.3215333825E-02 + progress = 0.429175 -RE_007 = 6.8316467855E-02 + progress = 0.179040 -RE_008 = 5.0643987874E-02 + progress = 0.258686 -RE_009 = 3.5630672163E-02 + progress = 0.296448 -RE_010 = 1.7640943902E-02 + progress = 0.504894 -RE_011 = 1.4455733711E-02 + progress = 0.180558 -RE_012 = 1.1238089358E-02 + progress = 0.222586 -RE_013 = 7.4162879204E-03 + progress = 0.340076 -RE_014 = 7.3809061673E-03 + progress = 0.004771 -RE_015 = 3.9920908142E-03 + progress = 0.459133 -RE_016 = 1.8330921953E-03 + progress = 0.540819 -RE_017 = 1.2879993923E-03 + progress = 0.297362 -RE_018 = 8.1296298926E-04 + progress = 0.368817 -RE_019 = 3.8988546043E-04 + progress = 0.520414 -RE_020 = 2.4857557733E-04 + progress = 0.362439 -RE_021 = 1.2315855226E-04 + progress = 0.504543 -RE_022 = 6.8047721757E-05 + progress = 0.447479 -RE_023 = 4.2422380913E-05 + progress = 0.376579 -RE_024 = 3.2058370056E-05 + progress = 0.244305 -RE_025 = 1.9794269922E-05 + progress = 0.382555 -RE_026 = 1.2530596337E-05 + progress = 0.366958 -RE_027 = 7.4055786762E-06 + progress = 0.409000 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.2390 ---Everything below is processor times-- -Total time: 0.2240 - Initialization time: 0.1260 - init interaction: 0.0000 - init Dmatrix: 0.0095 - FFT setup: 0.1158 - make particle: 0.0002 - Internal fields: 0.0971 - one solution: 0.0971 - matvec products: 0.0906 - incident beam: 0.0018 - init solver: 0.0034 - one iteration: 0.0035 - matvec products: 0.0034 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.98/CrossSec-Y deleted file mode 100644 index 25231caf..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.98/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.037304962e-25 -Qext = 1.702220382e-29 -Cabs = 2.791991441e-25 -Qabs = 1.564737423e-29 -Cenh = 3.0373049616E-25 -Crad = 2.4531352013E-26 - -EELS and Cathodoluminescence - -Peels = 4.3918132257E-04 -Pcl = 3.5471287070E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/4.98/log deleted file mode 100644 index b551c3f2..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/4.98/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/4.98 -grid 16 -lambda 248.96425386267316 -m 1.31 1.39 ' -lambda: 248.9642539 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 1.31+1.39i -Dipoles/lambda: 26.5562 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.901972542 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:132.6920743+130.683i -x_0 = E_inc -RE_000 = 6.4620102103E-01 -RE_001 = 6.4578856971E-01 + progress = 0.000638 -RE_002 = 3.7433691383E-01 + progress = 0.420341 -RE_003 = 2.7420427561E-01 + progress = 0.267493 -RE_004 = 2.7353226253E-01 + progress = 0.002451 -RE_005 = 1.5280048854E-01 + progress = 0.441380 -RE_006 = 8.7068222524E-02 + progress = 0.430184 -RE_007 = 7.1872242992E-02 + progress = 0.174530 -RE_008 = 5.3547121231E-02 + progress = 0.254968 -RE_009 = 3.9230305727E-02 + progress = 0.267369 -RE_010 = 2.0479115411E-02 + progress = 0.477977 -RE_011 = 1.5895696898E-02 + progress = 0.223809 -RE_012 = 1.3355534238E-02 + progress = 0.159802 -RE_013 = 9.8615723724E-03 + progress = 0.261612 -RE_014 = 9.5903120290E-03 + progress = 0.027507 -RE_015 = 4.4062760912E-03 + progress = 0.540549 -RE_016 = 2.0058876408E-03 + progress = 0.544766 -RE_017 = 1.5090356088E-03 + progress = 0.247697 -RE_018 = 8.9496697928E-04 + progress = 0.406928 -RE_019 = 4.3330061335E-04 + progress = 0.515847 -RE_020 = 2.8321870144E-04 + progress = 0.346369 -RE_021 = 1.4595767581E-04 + progress = 0.484647 -RE_022 = 7.9382295964E-05 + progress = 0.456128 -RE_023 = 5.0469173629E-05 + progress = 0.364226 -RE_024 = 3.6840982767E-05 + progress = 0.270030 -RE_025 = 2.3168719737E-05 + progress = 0.371116 -RE_026 = 1.6715950852E-05 + progress = 0.278512 -RE_027 = 9.6505649301E-06 + progress = 0.422673 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.2132 ---Everything below is processor times-- -Total time: 0.2069 - Initialization time: 0.1119 - init interaction: 0.0000 - init Dmatrix: 0.0067 - FFT setup: 0.1044 - make particle: 0.0002 - Internal fields: 0.0940 - one solution: 0.0940 - matvec products: 0.0875 - incident beam: 0.0018 - init solver: 0.0035 - one iteration: 0.0035 - matvec products: 0.0033 - Scattered fields: 0.0000 - Other sc.quantities: 0.0006 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/16/5.11/CrossSec-Y deleted file mode 100644 index 0130af86..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/5.11/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.920010858e-25 -Qext = 1.636484337e-29 -Cabs = 2.693231715e-25 -Qabs = 1.509388743e-29 -Cenh = 2.9200108582E-25 -Crad = 2.2677914339E-26 - -EELS and Cathodoluminescence - -Peels = 4.1147965938E-04 -Pcl = 3.1957074549E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/16/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/16/5.11/log deleted file mode 100644 index daf97fc0..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/16/5.11/log +++ /dev/null @@ -1,91 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/16/5.11 -grid 16 -lambda 242.63052529082435 -m 1.3 1.38 ' -lambda: 242.6305253 -shape: sphere; diameter:150 -box dimensions: 16x16x16 -refractive index: 1.3+1.38i -Dipoles/lambda: 25.8806 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 2176 -Volume-equivalent size parameter: 1.951622427 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 32x32x32 -Memory usage for MatVec matrices: 1.3 MB -Total memory usage: 2.2 MB - -here we go, calc Y - -CoupleConstant:131.1057956+131.8245436i -x_0 = E_inc -RE_000 = 6.4897060982E-01 -RE_001 = 6.7513536771E-01 - progress =-0.040317 -RE_002 = 3.8704802387E-01 + progress = 0.426710 -RE_003 = 2.8181240442E-01 + progress = 0.271893 -RE_004 = 2.8603672122E-01 - progress =-0.014990 -RE_005 = 1.5737082421E-01 + progress = 0.449823 -RE_006 = 9.1415036624E-02 + progress = 0.419111 -RE_007 = 7.6165434223E-02 + progress = 0.166817 -RE_008 = 5.3678021794E-02 + progress = 0.295244 -RE_009 = 4.0232429968E-02 + progress = 0.250486 -RE_010 = 2.2448052103E-02 + progress = 0.442041 -RE_011 = 1.6873315812E-02 + progress = 0.248339 -RE_012 = 1.4955429588E-02 + progress = 0.113664 -RE_013 = 1.1830590521E-02 + progress = 0.208943 -RE_014 = 1.0898451811E-02 + progress = 0.078791 -RE_015 = 4.5008875775E-03 + progress = 0.587016 -RE_016 = 2.1074616989E-03 + progress = 0.531768 -RE_017 = 1.6378513068E-03 + progress = 0.222832 -RE_018 = 9.2295247946E-04 + progress = 0.436486 -RE_019 = 4.4700526035E-04 + progress = 0.515679 -RE_020 = 2.9481474690E-04 + progress = 0.340467 -RE_021 = 1.6523904236E-04 + progress = 0.439516 -RE_022 = 8.8319606514E-05 + progress = 0.465504 -RE_023 = 6.1197779353E-05 + progress = 0.307087 -RE_024 = 4.1295464327E-05 + progress = 0.325213 -RE_025 = 2.5789634694E-05 + progress = 0.375485 -RE_026 = 1.7356725499E-05 + progress = 0.326988 -RE_027 = 1.0234598937E-05 + progress = 0.410338 -RE_028 = 6.7104280503E-06 + progress = 0.344339 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 28 -Total number of matrix-vector products: 29 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.2299 ---Everything below is processor times-- -Total time: 0.2245 - Initialization time: 0.1356 - init interaction: 0.0000 - init Dmatrix: 0.0044 - FFT setup: 0.1304 - make particle: 0.0002 - Internal fields: 0.0881 - one solution: 0.0881 - matvec products: 0.0819 - incident beam: 0.0018 - init solver: 0.0034 - one iteration: 0.0033 - matvec products: 0.0032 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.0/CrossSec-Y deleted file mode 100644 index 853f0834..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.0/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.221901326e-25 -Qext = 1.296596308e-29 -Cabs = -1.343866422e-25 -Qabs = -7.842167523e-30 -Cenh = 2.2219013255E-25 -Crad = 3.5657677479E-25 - -EELS and Cathodoluminescence - -Peels = 5.3332055051E-04 -Pcl = 8.5588734137E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.0/log deleted file mode 100644 index 939c4762..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.0/log +++ /dev/null @@ -1,99 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.0 -grid 4 -lambda 413.2806614120375 -m 0.05 2.28 ' -lambda: 413.2806614 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 0.05+2.28i -Dipoles/lambda: 11.0208 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.122845084 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:24347.27021+838.822661i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 7.8728094134E-01 + progress = 0.212719 -RE_002 = 7.7961834368E-01 + progress = 0.009733 -RE_003 = 7.9643416999E-01 - progress =-0.021569 -RE_004 = 7.3839250896E-01 + progress = 0.072877 -RE_005 = 7.0742600922E-01 + progress = 0.041938 -RE_006 = 6.6488649335E-01 + progress = 0.060133 -RE_007 = 6.3369481568E-01 + progress = 0.046913 -RE_008 = 5.2376958888E-01 + progress = 0.173467 -RE_009 = 4.8192889728E-01 + progress = 0.079884 -RE_010 = 4.6415141756E-01 + progress = 0.036888 -RE_011 = 4.6831416734E-01 - progress =-0.008969 -RE_012 = 4.4829856924E-01 + progress = 0.042740 -RE_013 = 3.8726279765E-01 + progress = 0.136150 -RE_014 = 3.6170967895E-01 + progress = 0.065984 -RE_015 = 3.3248339850E-01 + progress = 0.080800 -RE_016 = 3.0962656492E-01 + progress = 0.068746 -RE_017 = 3.0615685643E-01 + progress = 0.011206 -RE_018 = 3.0423245421E-01 + progress = 0.006286 -RE_019 = 2.9491523433E-01 + progress = 0.030625 -RE_020 = 2.8153435285E-01 + progress = 0.045372 -RE_021 = 2.3982739448E-01 + progress = 0.148142 -RE_022 = 8.8307823459E-02 + progress = 0.631786 -RE_023 = 8.8344556648E-02 - progress =-0.000416 -RE_024 = 8.6193163598E-02 + progress = 0.024352 -RE_025 = 7.3882195471E-02 + progress = 0.142830 -RE_026 = 6.6182063130E-02 + progress = 0.104222 -RE_027 = 6.7463726503E-02 - progress =-0.019366 -RE_028 = 3.9024596719E-02 + progress = 0.421547 -RE_029 = 2.2583762664E-02 + progress = 0.421294 -RE_030 = 1.7916403408E-02 + progress = 0.206669 -RE_031 = 1.7840021607E-02 + progress = 0.004263 -RE_032 = 5.9573945026E-03 + progress = 0.666066 -RE_033 = 6.7358605903E-04 + progress = 0.886933 -RE_034 = 7.0707759914E-04 - progress =-0.049721 -RE_035 = 2.2980207893E-05 + progress = 0.967500 -RE_036 = 9.9066754343E-06 + progress = 0.568904 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 36 -Total number of matrix-vector products: 36 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0163 ---Everything below is processor times-- -Total time: 0.0156 - Initialization time: 0.0129 - init interaction: 0.0000 - init Dmatrix: 0.0015 - FFT setup: 0.0107 - make particle: 0.0001 - Internal fields: 0.0019 - one solution: 0.0019 - matvec products: 0.0016 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.12/CrossSec-Y deleted file mode 100644 index 37eecd7c..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = -5.872440477e-25 -Qext = -3.426877941e-29 -Cabs = -1.910718892e-24 -Qabs = -1.115004988e-28 -Cenh = -5.8724404772E-25 -Crad = 1.3234748440E-24 - -EELS and Cathodoluminescence - -Peels = -1.3553418071E-03 -Pcl = 3.0545406015E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.12/log deleted file mode 100644 index 13430f16..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.12/log +++ /dev/null @@ -1,97 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.12 -grid 4 -lambda 397.38525135772835 -m 0.05 2.07 ' -lambda: 397.3852514 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 0.05+2.07i -Dipoles/lambda: 10.5969 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.167758887 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:29001.99218+1488.523314i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 8.3042967747E-01 + progress = 0.169570 -RE_002 = 8.1247581649E-01 + progress = 0.021620 -RE_003 = 8.3178739259E-01 - progress =-0.023769 -RE_004 = 7.7414650185E-01 + progress = 0.069298 -RE_005 = 7.4557447891E-01 + progress = 0.036908 -RE_006 = 7.1608070633E-01 + progress = 0.039558 -RE_007 = 6.7966330495E-01 + progress = 0.050857 -RE_008 = 5.7896857980E-01 + progress = 0.148154 -RE_009 = 5.6134819856E-01 + progress = 0.030434 -RE_010 = 5.3076899349E-01 + progress = 0.054475 -RE_011 = 5.1847140760E-01 + progress = 0.023169 -RE_012 = 5.0108896387E-01 + progress = 0.033526 -RE_013 = 4.8783216846E-01 + progress = 0.026456 -RE_014 = 4.7731725770E-01 + progress = 0.021554 -RE_015 = 4.5503018629E-01 + progress = 0.046692 -RE_016 = 4.3628045451E-01 + progress = 0.041205 -RE_017 = 4.3624489364E-01 + progress = 0.000082 -RE_018 = 4.2605326474E-01 + progress = 0.023362 -RE_019 = 4.2104340445E-01 + progress = 0.011759 -RE_020 = 4.1484755065E-01 + progress = 0.014715 -RE_021 = 4.1315566540E-01 + progress = 0.004078 -RE_022 = 4.0742990177E-01 + progress = 0.013859 -RE_023 = 4.0693361461E-01 + progress = 0.001218 -RE_024 = 4.0670261183E-01 + progress = 0.000568 -RE_025 = 4.0300240907E-01 + progress = 0.009098 -RE_026 = 3.9768986401E-01 + progress = 0.013182 -RE_027 = 3.9460328980E-01 + progress = 0.007761 -RE_028 = 3.3285631188E-01 + progress = 0.156479 -RE_029 = 3.1515816150E-01 + progress = 0.053171 -RE_030 = 3.0478859262E-01 + progress = 0.032903 -RE_031 = 5.5584741325E-02 + progress = 0.817629 -RE_032 = 2.0721448279E-03 + progress = 0.962721 -RE_033 = 1.4608021899E-05 + progress = 0.992950 -RE_034 = 4.0639673634E-06 + progress = 0.721799 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 34 -Total number of matrix-vector products: 34 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0168 ---Everything below is processor times-- -Total time: 0.0155 - Initialization time: 0.0129 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0106 - make particle: 0.0001 - Internal fields: 0.0018 - one solution: 0.0018 - matvec products: 0.0014 - incident beam: 0.0000 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.25/CrossSec-Y deleted file mode 100644 index 1890ee26..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.25/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.055998794e-24 -Qext = 6.162308477e-29 -Cabs = -5.631589437e-25 -Qabs = -3.286328689e-29 -Cenh = 1.0559987940E-24 -Crad = 1.6191577377E-24 - -EELS and Cathodoluminescence - -Peels = 2.3397252753E-03 -Pcl = 3.5874892142E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.25/log deleted file mode 100644 index d467e69f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.25/log +++ /dev/null @@ -1,96 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.25 -grid 4 -lambda 381.4898413034192 -m 0.05 1.86 ' -lambda: 381.4898413 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 0.05+1.86i -Dipoles/lambda: 10.1731 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.216415508 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:38093.94009+3255.674687i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 8.7831418560E-01 + progress = 0.121686 -RE_002 = 8.5142662323E-01 + progress = 0.030613 -RE_003 = 8.7654739962E-01 - progress =-0.029504 -RE_004 = 8.2148945114E-01 + progress = 0.062812 -RE_005 = 8.0641431172E-01 + progress = 0.018351 -RE_006 = 7.9045458462E-01 + progress = 0.019791 -RE_007 = 7.5627375800E-01 + progress = 0.043242 -RE_008 = 6.9207664189E-01 + progress = 0.084886 -RE_009 = 6.6589790442E-01 + progress = 0.037826 -RE_010 = 6.2528427511E-01 + progress = 0.060991 -RE_011 = 6.1118108826E-01 + progress = 0.022555 -RE_012 = 6.0398681683E-01 + progress = 0.011771 -RE_013 = 6.0595182593E-01 - progress =-0.003253 -RE_014 = 6.1174807865E-01 - progress =-0.009566 -RE_015 = 6.0608819847E-01 -+ progress = 0.009252 -RE_016 = 6.0443415466E-01 -+ progress = 0.002729 -RE_017 = 6.0002770149E-01 + progress = 0.007290 -RE_018 = 5.9951897866E-01 + progress = 0.000848 -RE_019 = 5.9513486915E-01 + progress = 0.007313 -RE_020 = 5.9200568872E-01 + progress = 0.005258 -RE_021 = 5.6350944798E-01 + progress = 0.048135 -RE_022 = 5.2914960374E-01 + progress = 0.060975 -RE_023 = 5.0645097930E-01 + progress = 0.042896 -RE_024 = 5.0546866179E-01 + progress = 0.001940 -RE_025 = 5.0523110214E-01 + progress = 0.000470 -RE_026 = 5.0142059398E-01 + progress = 0.007542 -RE_027 = 4.6949650735E-01 + progress = 0.063667 -RE_028 = 3.4474594309E-01 + progress = 0.265711 -RE_029 = 3.1803581473E-01 + progress = 0.077478 -RE_030 = 2.6731365012E-01 + progress = 0.159486 -RE_031 = 2.5172669722E-02 + progress = 0.905831 -RE_032 = 1.0180896644E-03 + progress = 0.959556 -RE_033 = 7.9899311025E-06 + progress = 0.992152 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 33 -Total number of matrix-vector products: 33 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0158 ---Everything below is processor times-- -Total time: 0.0153 - Initialization time: 0.0130 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0107 - make particle: 0.0001 - Internal fields: 0.0017 - one solution: 0.0017 - matvec products: 0.0013 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.37/CrossSec-Y deleted file mode 100644 index 5fddd993..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.37/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 7.452485753e-25 -Qext = 4.348917479e-29 -Cabs = 1.147564155e-25 -Qabs = 6.696640525e-30 -Cenh = 7.4524857532E-25 -Crad = 6.3049215984E-25 - -EELS and Cathodoluminescence - -Peels = 1.5924142636E-03 -Pcl = 1.3472078199E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.37/log deleted file mode 100644 index cfc3d010..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.37/log +++ /dev/null @@ -1,96 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.37 -grid 4 -lambda 367.9056333044844 -m 0.07 1.66 ' -lambda: 367.9056333 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 0.07+1.66i -Dipoles/lambda: 9.81082 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.261329311 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:58500.06404+14212.91759i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.2422758207E-01 + progress = 0.075772 -RE_002 = 8.9163353250E-01 + progress = 0.035266 -RE_003 = 9.1889477600E-01 - progress =-0.030574 -RE_004 = 8.6162521419E-01 + progress = 0.062324 -RE_005 = 8.6901214889E-01 - progress =-0.008573 -RE_006 = 8.4414533251E-01 + progress = 0.028615 -RE_007 = 8.2539652143E-01 + progress = 0.022210 -RE_008 = 8.0523608507E-01 + progress = 0.024425 -RE_009 = 7.5148920627E-01 + progress = 0.066747 -RE_010 = 7.3048196216E-01 + progress = 0.027954 -RE_011 = 7.4546280569E-01 - progress =-0.020508 -RE_012 = 7.6594714513E-01 - progress =-0.027479 -RE_013 = 7.5471680581E-01 -+ progress = 0.014662 -RE_014 = 7.6898126901E-01 - progress =-0.018900 -RE_015 = 6.3647693217E-01 + progress = 0.172312 -RE_016 = 6.0804902153E-01 + progress = 0.044664 -RE_017 = 5.7472965870E-01 + progress = 0.054797 -RE_018 = 5.0922739122E-01 + progress = 0.113971 -RE_019 = 4.9896495709E-01 + progress = 0.020153 -RE_020 = 4.9560441434E-01 + progress = 0.006735 -RE_021 = 2.2368124472E-01 + progress = 0.548670 -RE_022 = 1.9970884691E-01 + progress = 0.107172 -RE_023 = 1.6935243047E-01 + progress = 0.152003 -RE_024 = 1.7163855161E-01 - progress =-0.013499 -RE_025 = 1.7514913038E-01 - progress =-0.020453 -RE_026 = 1.7440761430E-01 -+ progress = 0.004234 -RE_027 = 1.5613982980E-01 + progress = 0.104742 -RE_028 = 4.1073668278E-02 + progress = 0.736943 -RE_029 = 2.9620795443E-02 + progress = 0.278837 -RE_030 = 2.4169584112E-02 + progress = 0.184033 -RE_031 = 2.7587954775E-03 + progress = 0.885857 -RE_032 = 6.4768151796E-05 + progress = 0.976523 -RE_033 = 1.8049629406E-06 + progress = 0.972132 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 33 -Total number of matrix-vector products: 33 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0210 ---Everything below is processor times-- -Total time: 0.0198 - Initialization time: 0.0173 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0151 - make particle: 0.0001 - Internal fields: 0.0018 - one solution: 0.0018 - matvec products: 0.0015 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.5/CrossSec-Y deleted file mode 100644 index 42838153..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.5/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 4.474275331e-25 -Qext = 2.610975027e-29 -Cabs = 3.382441269e-25 -Qabs = 1.973832415e-29 -Cenh = 4.4742753309E-25 -Crad = 1.0918340621E-25 - -EELS and Cathodoluminescence - -Peels = 9.2053322152E-04 -Pcl = 2.2463291867E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.5/log deleted file mode 100644 index 5edec533..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.5/log +++ /dev/null @@ -1,99 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.5 -grid 4 -lambda 354.24056692460357 -m 0.1 1.42 ' -lambda: 354.2405669 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 0.1+1.42i -Dipoles/lambda: 9.44642 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.309985931 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:15584.76621+132919.168i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.7790187359E-01 + progress = 0.022098 -RE_002 = 9.4497197388E-01 + progress = 0.033674 -RE_003 = 9.3831243900E-01 + progress = 0.007047 -RE_004 = 8.8109619836E-01 + progress = 0.060978 -RE_005 = 8.5908939762E-01 + progress = 0.024977 -RE_006 = 8.0355640837E-01 + progress = 0.064642 -RE_007 = 7.5963886525E-01 + progress = 0.054654 -RE_008 = 7.3679667944E-01 + progress = 0.030070 -RE_009 = 7.0456596873E-01 + progress = 0.043744 -RE_010 = 6.7501858648E-01 + progress = 0.041937 -RE_011 = 6.7249009162E-01 + progress = 0.003746 -RE_012 = 6.7224125162E-01 + progress = 0.000370 -RE_013 = 5.5713262242E-01 + progress = 0.171231 -RE_014 = 5.6357648264E-01 - progress =-0.011566 -RE_015 = 2.7360190601E-01 + progress = 0.514526 -RE_016 = 2.6598778971E-01 + progress = 0.027829 -RE_017 = 2.3769969390E-01 + progress = 0.106351 -RE_018 = 2.1283427247E-01 + progress = 0.104609 -RE_019 = 2.2244291453E-01 - progress =-0.045146 -RE_020 = 2.3146405749E-01 - progress =-0.040555 -RE_021 = 1.6300608637E-01 + progress = 0.295761 -RE_022 = 1.3839924789E-01 + progress = 0.150957 -RE_023 = 1.2986230721E-01 + progress = 0.061683 -RE_024 = 1.3037306261E-01 - progress =-0.003933 -RE_025 = 1.1857397086E-01 + progress = 0.090503 -RE_026 = 1.1176574224E-01 + progress = 0.057418 -RE_027 = 1.0821295533E-01 + progress = 0.031788 -RE_028 = 3.9066975516E-02 + progress = 0.638981 -RE_029 = 1.6775922867E-02 + progress = 0.570586 -RE_030 = 1.5025712763E-02 + progress = 0.104329 -RE_031 = 3.6860740006E-03 + progress = 0.754682 -RE_032 = 2.4132469584E-03 + progress = 0.345307 -RE_033 = 9.2611932667E-04 + progress = 0.616235 -RE_034 = 2.3613447769E-04 + progress = 0.745028 -RE_035 = 4.8854641346E-05 + progress = 0.793107 -RE_036 = 7.7340854868E-06 + progress = 0.841692 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 36 -Total number of matrix-vector products: 36 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0206 ---Everything below is processor times-- -Total time: 0.0194 - Initialization time: 0.0170 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0147 - make particle: 0.0001 - Internal fields: 0.0018 - one solution: 0.0018 - matvec products: 0.0015 - incident beam: 0.0000 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.62/CrossSec-Y deleted file mode 100644 index 445ace2f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.62/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 5.539070023e-25 -Qext = 3.232338744e-29 -Cabs = 4.805950465e-25 -Qabs = 2.804524916e-29 -Cenh = 5.5390700234E-25 -Crad = 7.3311955813E-26 - -EELS and Cathodoluminescence - -Peels = 1.1018261877E-03 -Pcl = 1.4583139850E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.62/log deleted file mode 100644 index d44cefb6..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.62/log +++ /dev/null @@ -1,100 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.62 -grid 4 -lambda 342.49778570058356 -m 0.14 1.14 ' -lambda: 342.4977857 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 0.14+1.14i -Dipoles/lambda: 9.13327 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.354899735 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:-31250.0474+19435.49042i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 1.0357391439E+00 - progress =-0.035739 -RE_002 = 1.0194097705E+00 -+ progress = 0.015766 -RE_003 = 8.7061205829E-01 + progress = 0.145965 -RE_004 = 8.3885550592E-01 + progress = 0.036476 -RE_005 = 6.5630884866E-01 + progress = 0.217614 -RE_006 = 6.5175068426E-01 + progress = 0.006945 -RE_007 = 5.8139700021E-01 + progress = 0.107946 -RE_008 = 5.6550139189E-01 + progress = 0.027340 -RE_009 = 4.3865702943E-01 + progress = 0.224304 -RE_010 = 4.3588841376E-01 + progress = 0.006312 -RE_011 = 4.1680281836E-01 + progress = 0.043786 -RE_012 = 4.0611318129E-01 + progress = 0.025647 -RE_013 = 2.7891690155E-01 + progress = 0.313204 -RE_014 = 2.8669154982E-01 - progress =-0.027874 -RE_015 = 1.4383785212E-01 + progress = 0.498284 -RE_016 = 1.4056941310E-01 + progress = 0.022723 -RE_017 = 1.2100729247E-01 + progress = 0.139163 -RE_018 = 1.1107304247E-01 + progress = 0.082096 -RE_019 = 1.1071659414E-01 + progress = 0.003209 -RE_020 = 1.0016920864E-01 + progress = 0.095265 -RE_021 = 8.0169347459E-02 + progress = 0.199661 -RE_022 = 6.0233556978E-02 + progress = 0.248671 -RE_023 = 5.2590411758E-02 + progress = 0.126892 -RE_024 = 4.9796269940E-02 + progress = 0.053130 -RE_025 = 5.0736464222E-02 - progress =-0.018881 -RE_026 = 4.9982115193E-02 -+ progress = 0.014868 -RE_027 = 4.9699463080E-02 + progress = 0.005655 -RE_028 = 3.1647410379E-02 + progress = 0.363224 -RE_029 = 1.2014781999E-02 + progress = 0.620355 -RE_030 = 1.2535474005E-02 - progress =-0.043338 -RE_031 = 2.7251533839E-03 + progress = 0.782605 -RE_032 = 1.6160273958E-03 + progress = 0.406996 -RE_033 = 2.2524588549E-04 + progress = 0.860618 -RE_034 = 1.1203427923E-04 + progress = 0.502613 -RE_035 = 1.0766711421E-04 + progress = 0.038981 -RE_036 = 1.0190620362E-05 + progress = 0.905351 -RE_037 = 1.1652010876E-07 + progress = 0.988566 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 37 -Total number of matrix-vector products: 37 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0215 ---Everything below is processor times-- -Total time: 0.0198 - Initialization time: 0.0171 - init interaction: 0.0000 - init Dmatrix: 0.0026 - FFT setup: 0.0122 - make particle: 0.0002 - Internal fields: 0.0019 - one solution: 0.0019 - matvec products: 0.0016 - incident beam: 0.0000 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.74/CrossSec-Y deleted file mode 100644 index b3b3c3f1..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 6.262096128e-25 -Qext = 3.654262511e-29 -Cabs = 5.48456964e-25 -Qabs = 3.200534904e-29 -Cenh = 6.2620961275E-25 -Crad = 7.7752648706E-26 - -EELS and Cathodoluminescence - -Peels = 1.2056824331E-03 -Pcl = 1.4970227343E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.74/log deleted file mode 100644 index c38cae51..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.74/log +++ /dev/null @@ -1,94 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.74 -grid 4 -lambda 331.5085519347894 -m 0.17 0.83 ' -lambda: 331.5085519 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 0.17+0.83i -Dipoles/lambda: 8.84023 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.399813538 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:-14398.86994+5683.650072i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 1.0916983675E+00 - progress =-0.091698 -RE_002 = 1.1455265816E+00 - progress =-0.049307 -RE_003 = 8.2943581169E-01 + progress = 0.275935 -RE_004 = 8.4699471775E-01 - progress =-0.021170 -RE_005 = 6.6119573578E-01 + progress = 0.219363 -RE_006 = 5.8512830869E-01 + progress = 0.115045 -RE_007 = 5.7409469329E-01 + progress = 0.018857 -RE_008 = 5.5672906893E-01 + progress = 0.030249 -RE_009 = 4.7833390089E-01 + progress = 0.140814 -RE_010 = 3.9316128848E-01 + progress = 0.178061 -RE_011 = 3.3218646497E-01 + progress = 0.155089 -RE_012 = 3.3279174610E-01 - progress =-0.001822 -RE_013 = 1.1420325500E-01 + progress = 0.656833 -RE_014 = 1.1144484446E-01 + progress = 0.024154 -RE_015 = 7.1757466716E-02 + progress = 0.356117 -RE_016 = 5.1508397295E-02 + progress = 0.282188 -RE_017 = 3.7255363969E-02 + progress = 0.276713 -RE_018 = 3.5578397890E-02 + progress = 0.045013 -RE_019 = 3.5284863325E-02 + progress = 0.008250 -RE_020 = 2.0024930712E-02 + progress = 0.432478 -RE_021 = 1.4386709254E-02 + progress = 0.281560 -RE_022 = 6.8230072238E-03 + progress = 0.525742 -RE_023 = 4.5829961960E-03 + progress = 0.328303 -RE_024 = 3.8912941776E-03 + progress = 0.150928 -RE_025 = 1.5066848961E-03 + progress = 0.612806 -RE_026 = 1.1242412356E-03 + progress = 0.253831 -RE_027 = 7.1469814282E-04 + progress = 0.364284 -RE_028 = 2.0963904799E-04 + progress = 0.706675 -RE_029 = 6.1897675612E-05 + progress = 0.704742 -RE_030 = 3.4340108161E-05 + progress = 0.445212 -RE_031 = 2.9690470546E-06 + progress = 0.913540 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 31 -Total number of matrix-vector products: 31 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0175 ---Everything below is processor times-- -Total time: 0.0166 - Initialization time: 0.0143 - init interaction: 0.0000 - init Dmatrix: 0.0025 - FFT setup: 0.0102 - make particle: 0.0001 - Internal fields: 0.0016 - one solution: 0.0016 - matvec products: 0.0013 - incident beam: 0.0000 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.87/CrossSec-Y deleted file mode 100644 index 8b6aea19..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.87/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.657180009e-25 -Qext = 9.670517122e-30 -Cabs = 1.586896574e-25 -Qabs = 9.260376303e-30 -Cenh = 1.6571800092E-25 -Crad = 7.0283435572E-27 - -EELS and Cathodoluminescence - -Peels = 3.0834969706E-04 -Pcl = 1.3077563057E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.87/log deleted file mode 100644 index c63fdb59..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.87/log +++ /dev/null @@ -1,72 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.87 -grid 4 -lambda 320.3726057457655 -m 0.81 0.39 ' -lambda: 320.3726057 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 0.81+0.39i -Dipoles/lambda: 8.54327 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.448470158 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:-1590.97511+3577.940875i -x_0 = E_inc -RE_000 = 2.6041488386E-01 -RE_001 = 1.1683525742E-01 + progress = 0.551350 -RE_002 = 2.2566260865E-02 + progress = 0.806854 -RE_003 = 9.2790455404E-03 + progress = 0.588809 -RE_004 = 2.1969530338E-03 + progress = 0.763235 -RE_005 = 5.0862432086E-04 + progress = 0.768486 -RE_006 = 2.2794885807E-04 + progress = 0.551833 -RE_007 = 6.4476779458E-05 + progress = 0.717144 -RE_008 = 1.6051954541E-05 + progress = 0.751043 -RE_009 = 2.9896475000E-06 + progress = 0.813752 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 9 -Total number of matrix-vector products: 10 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0164 ---Everything below is processor times-- -Total time: 0.0158 - Initialization time: 0.0146 - init interaction: 0.0000 - init Dmatrix: 0.0024 - FFT setup: 0.0103 - make particle: 0.0002 - Internal fields: 0.0006 - one solution: 0.0006 - matvec products: 0.0004 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.99/CrossSec-Y deleted file mode 100644 index a22a99cf..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.99/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.03282592e-25 -Qext = 1.186260862e-29 -Cabs = 1.90870968e-25 -Qabs = 1.113832507e-29 -Cenh = 2.0328259199E-25 -Crad = 1.2411624029E-26 - -EELS and Cathodoluminescence - -Peels = 3.6686991520E-04 -Pcl = 2.2399613320E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/3.99/log deleted file mode 100644 index 5a66a4d2..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/3.99/log +++ /dev/null @@ -1,75 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/3.99 -grid 4 -lambda 310.737339407547 -m 1.13 0.62 ' -lambda: 310.7373394 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 1.13+0.62i -Dipoles/lambda: 8.28633 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.493383962 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:2013.854865+5123.063232i -x_0 = E_inc -RE_000 = 3.7178902443E-01 -RE_001 = 1.9184625557E-01 + progress = 0.483992 -RE_002 = 4.9298274818E-02 + progress = 0.743032 -RE_003 = 2.6078722662E-02 + progress = 0.471001 -RE_004 = 7.1702973631E-03 + progress = 0.725052 -RE_005 = 2.3623530243E-03 + progress = 0.670536 -RE_006 = 1.3536641139E-03 + progress = 0.426985 -RE_007 = 4.5235969193E-04 + progress = 0.665826 -RE_008 = 1.7365856686E-04 + progress = 0.616105 -RE_009 = 5.0635103046E-05 + progress = 0.708422 -RE_010 = 1.6968283556E-05 + progress = 0.664891 -RE_011 = 1.2122415768E-05 + progress = 0.285584 -RE_012 = 7.0653372111E-07 + progress = 0.941717 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 12 -Total number of matrix-vector products: 13 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0148 ---Everything below is processor times-- -Total time: 0.0144 - Initialization time: 0.0130 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0107 - make particle: 0.0001 - Internal fields: 0.0007 - one solution: 0.0007 - matvec products: 0.0005 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.12/CrossSec-Y deleted file mode 100644 index 4232a021..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.518119593e-25 -Qext = 1.46945525e-29 -Cabs = 2.268991252e-25 -Qabs = 1.324075757e-29 -Cenh = 2.5181195935E-25 -Crad = 2.4912834105E-26 - -EELS and Cathodoluminescence - -Peels = 4.4011274134E-04 -Pcl = 4.3542235806E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.12/log deleted file mode 100644 index ddf38b54..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.12/log +++ /dev/null @@ -1,78 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.12 -grid 4 -lambda 300.9325204456584 -m 1.34 0.96 ' -lambda: 300.9325204 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 1.34+0.96i -Dipoles/lambda: 8.02487 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.542040582 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:5294.25283+6530.607751i -x_0 = E_inc -RE_000 = 5.7696773232E-01 -RE_001 = 3.6295076617E-01 + progress = 0.370934 -RE_002 = 1.4027913715E-01 + progress = 0.613504 -RE_003 = 1.0129191344E-01 + progress = 0.277926 -RE_004 = 3.8822338425E-02 + progress = 0.616728 -RE_005 = 1.9466451670E-02 + progress = 0.498576 -RE_006 = 1.4458982690E-02 + progress = 0.257236 -RE_007 = 8.2875055012E-03 + progress = 0.426827 -RE_008 = 4.1051685783E-03 + progress = 0.504656 -RE_009 = 2.1808374366E-03 + progress = 0.468758 -RE_010 = 7.2918392432E-04 + progress = 0.665640 -RE_011 = 6.1525563069E-04 + progress = 0.156241 -RE_012 = 8.1543454239E-05 + progress = 0.867464 -RE_013 = 2.8367641198E-05 + progress = 0.652116 -RE_014 = 1.6123959555E-05 + progress = 0.431607 -RE_015 = 6.1081290277E-06 + progress = 0.621177 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 15 -Total number of matrix-vector products: 16 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0140 ---Everything below is processor times-- -Total time: 0.0139 - Initialization time: 0.0123 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0100 - make particle: 0.0001 - Internal fields: 0.0009 - one solution: 0.0009 - matvec products: 0.0007 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.24/CrossSec-Y deleted file mode 100644 index 74bdbdfe..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.24/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.707986119e-25 -Qext = 1.580252356e-29 -Cabs = 2.389825823e-25 -Qabs = 1.394589086e-29 -Cenh = 2.7079861191E-25 -Crad = 3.1816029605E-26 - -EELS and Cathodoluminescence - -Peels = 4.5990208944E-04 -Pcl = 5.4033727830E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.24/log deleted file mode 100644 index 4299bfe9..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.24/log +++ /dev/null @@ -1,80 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.24 -grid 4 -lambda 292.4155623198378 -m 1.39 1.16 ' -lambda: 292.4155623 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 1.39+1.16i -Dipoles/lambda: 7.79775 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.586954385 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:6873.115142+7126.963269i -x_0 = E_inc -RE_000 = 6.8918395206E-01 -RE_001 = 4.6450299699E-01 + progress = 0.326010 -RE_002 = 2.0984158034E-01 + progress = 0.548245 -RE_003 = 1.6917641460E-01 + progress = 0.193790 -RE_004 = 7.2998387461E-02 + progress = 0.568507 -RE_005 = 4.2958035919E-02 + progress = 0.411521 -RE_006 = 3.4034879088E-02 + progress = 0.207718 -RE_007 = 2.2668840371E-02 + progress = 0.333953 -RE_008 = 1.1927002864E-02 + progress = 0.473859 -RE_009 = 6.9564930911E-03 + progress = 0.416744 -RE_010 = 2.5749382970E-03 + progress = 0.629851 -RE_011 = 2.3824422169E-03 + progress = 0.074758 -RE_012 = 5.4891134515E-04 + progress = 0.769601 -RE_013 = 2.0105711416E-04 + progress = 0.633717 -RE_014 = 1.3621452960E-04 + progress = 0.322508 -RE_015 = 5.5310763709E-05 + progress = 0.593944 -RE_016 = 3.1247110022E-05 + progress = 0.435063 -RE_017 = 9.8111692770E-06 + progress = 0.686014 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 17 -Total number of matrix-vector products: 18 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0141 ---Everything below is processor times-- -Total time: 0.0140 - Initialization time: 0.0124 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0103 - make particle: 0.0001 - Internal fields: 0.0010 - one solution: 0.0010 - matvec products: 0.0008 - incident beam: 0.0000 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.36/CrossSec-Y deleted file mode 100644 index 4b86c9b8..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.36/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.708656149e-25 -Qext = 1.580643353e-29 -Cabs = 2.361667874e-25 -Qabs = 1.378157441e-29 -Cenh = 2.7086561488E-25 -Crad = 3.4698827472E-26 - -EELS and Cathodoluminescence - -Peels = 4.4735489419E-04 -Pcl = 5.7307718071E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.36/log deleted file mode 100644 index f983853f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.36/log +++ /dev/null @@ -1,83 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.36 -grid 4 -lambda 284.36742757709 -m 1.41 1.26 ' -lambda: 284.3674276 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 1.41+1.26i -Dipoles/lambda: 7.58313 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.631868189 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:7658.774936+7298.27686i -x_0 = E_inc -RE_000 = 7.4646743864E-01 -RE_001 = 5.1869728326E-01 + progress = 0.305131 -RE_002 = 2.5293685099E-01 + progress = 0.512361 -RE_003 = 2.1361433908E-01 + progress = 0.155464 -RE_004 = 9.6456698187E-02 + progress = 0.548454 -RE_005 = 6.1307582959E-02 + progress = 0.364403 -RE_006 = 4.9484844291E-02 + progress = 0.192843 -RE_007 = 3.3755627118E-02 + progress = 0.317859 -RE_008 = 1.8412339273E-02 + progress = 0.454540 -RE_009 = 1.0270931877E-02 + progress = 0.442171 -RE_010 = 4.2074103713E-03 + progress = 0.590357 -RE_011 = 3.9070061948E-03 + progress = 0.071399 -RE_012 = 1.3629170928E-03 + progress = 0.651161 -RE_013 = 5.0459388385E-04 + progress = 0.629769 -RE_014 = 3.8879425366E-04 + progress = 0.229491 -RE_015 = 1.3199857424E-04 + progress = 0.660492 -RE_016 = 8.5913876714E-05 + progress = 0.349130 -RE_017 = 3.3216276412E-05 + progress = 0.613377 -RE_018 = 1.5779875501E-05 + progress = 0.524935 -RE_019 = 1.1117252698E-05 + progress = 0.295479 -RE_020 = 3.3978939831E-06 + progress = 0.694358 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 20 -Total number of matrix-vector products: 21 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0151 ---Everything below is processor times-- -Total time: 0.0146 - Initialization time: 0.0127 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0105 - make particle: 0.0001 - Internal fields: 0.0011 - one solution: 0.0011 - matvec products: 0.0008 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.49/CrossSec-Y deleted file mode 100644 index f4978ed4..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.49/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.659082414e-25 -Qext = 1.551714471e-29 -Cabs = 2.299232791e-25 -Qabs = 1.341723286e-29 -Cenh = 2.6590824144E-25 -Crad = 3.5984962371E-26 - -EELS and Cathodoluminescence - -Peels = 4.2645210481E-04 -Pcl = 5.7711121933E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.49/log deleted file mode 100644 index 53090055..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.49/log +++ /dev/null @@ -1,83 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.49 -grid 4 -lambda 276.1340722129426 -m 1.41 1.33 ' -lambda: 276.1340722 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 1.41+1.33i -Dipoles/lambda: 7.36358 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.680524809 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:8176.184007+7458.645209i -x_0 = E_inc -RE_000 = 7.9204907097E-01 -RE_001 = 5.6307533607E-01 + progress = 0.289090 -RE_002 = 2.9315221254E-01 + progress = 0.479373 -RE_003 = 2.5410350802E-01 + progress = 0.133203 -RE_004 = 1.1768489396E-01 + progress = 0.536862 -RE_005 = 7.8672132285E-02 + progress = 0.331502 -RE_006 = 6.3959650111E-02 + progress = 0.187010 -RE_007 = 4.3555246353E-02 + progress = 0.319020 -RE_008 = 2.5170871745E-02 + progress = 0.422093 -RE_009 = 1.3313929620E-02 + progress = 0.471058 -RE_010 = 6.1236296237E-03 + progress = 0.540058 -RE_011 = 5.4317919810E-03 + progress = 0.112978 -RE_012 = 2.6301961708E-03 + progress = 0.515777 -RE_013 = 1.0049165754E-03 + progress = 0.617931 -RE_014 = 9.1390931095E-04 + progress = 0.090562 -RE_015 = 2.2372548235E-04 + progress = 0.755199 -RE_016 = 1.6376568200E-04 + progress = 0.268006 -RE_017 = 7.5683174563E-05 + progress = 0.537857 -RE_018 = 3.8247524606E-05 + progress = 0.494636 -RE_019 = 2.7086303043E-05 + progress = 0.291816 -RE_020 = 8.5933499099E-06 + progress = 0.682742 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 20 -Total number of matrix-vector products: 21 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0206 ---Everything below is processor times-- -Total time: 0.0196 - Initialization time: 0.0177 - init interaction: 0.0000 - init Dmatrix: 0.0039 - FFT setup: 0.0111 - make particle: 0.0003 - Internal fields: 0.0012 - one solution: 0.0012 - matvec products: 0.0009 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.61/CrossSec-Y deleted file mode 100644 index da638de3..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.61/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.607847774e-25 -Qext = 1.521816363e-29 -Cabs = 2.249444984e-25 -Qabs = 1.312669481e-29 -Cenh = 2.6078477742E-25 -Crad = 3.5840279014E-26 - -EELS and Cathodoluminescence - -Peels = 4.0734849594E-04 -Pcl = 5.5982883259E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.61/log deleted file mode 100644 index 19792731..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.61/log +++ /dev/null @@ -1,84 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.61 -grid 4 -lambda 268.9462004850569 -m 1.38 1.37 ' -lambda: 268.9462005 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 1.38+1.37i -Dipoles/lambda: 7.1719 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.725438612 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:8429.577511+7757.898142i -x_0 = E_inc -RE_000 = 8.3033432356E-01 -RE_001 = 6.0117901867E-01 + progress = 0.275980 -RE_002 = 3.3219450346E-01 + progress = 0.447428 -RE_003 = 2.9064197711E-01 + progress = 0.125085 -RE_004 = 1.3573362705E-01 + progress = 0.532987 -RE_005 = 9.2972689174E-02 + progress = 0.315036 -RE_006 = 7.5697049108E-02 + progress = 0.185814 -RE_007 = 5.0879155861E-02 + progress = 0.327858 -RE_008 = 3.0913171353E-02 + progress = 0.392420 -RE_009 = 1.5888412500E-02 + progress = 0.486031 -RE_010 = 8.1334679678E-03 + progress = 0.488088 -RE_011 = 6.8254935690E-03 + progress = 0.160814 -RE_012 = 4.0264612202E-03 + progress = 0.410085 -RE_013 = 1.6484504880E-03 + progress = 0.590596 -RE_014 = 1.7133346438E-03 - progress =-0.039361 -RE_015 = 3.1258007189E-04 + progress = 0.817560 -RE_016 = 2.7096360861E-04 + progress = 0.133139 -RE_017 = 1.3263735482E-04 + progress = 0.510498 -RE_018 = 7.1853241442E-05 + progress = 0.458273 -RE_019 = 4.6091781583E-05 + progress = 0.358529 -RE_020 = 1.5628437296E-05 + progress = 0.660928 -RE_021 = 5.2129051576E-06 + progress = 0.666447 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 21 -Total number of matrix-vector products: 22 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0194 ---Everything below is processor times-- -Total time: 0.0187 - Initialization time: 0.0167 - init interaction: 0.0000 - init Dmatrix: 0.0037 - FFT setup: 0.0118 - make particle: 0.0001 - Internal fields: 0.0012 - one solution: 0.0012 - matvec products: 0.0010 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.74/CrossSec-Y deleted file mode 100644 index 478a2f25..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.51908898e-25 -Qext = 1.470020938e-29 -Cabs = 2.172556555e-25 -Qabs = 1.267801038e-29 -Cenh = 2.5190889802E-25 -Crad = 3.4653242570E-26 - -EELS and Cathodoluminescence - -Peels = 3.8269251833E-04 -Pcl = 5.2644177206E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.74/log deleted file mode 100644 index 4e6e27f2..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.74/log +++ /dev/null @@ -1,84 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.74 -grid 4 -lambda 261.57003886837816 -m 1.35 1.39 ' -lambda: 261.5700389 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 1.35+1.39i -Dipoles/lambda: 6.9752 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.774095233 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:8546.221965+8026.906857i -x_0 = E_inc -RE_000 = 8.6118020190E-01 -RE_001 = 6.3279467712E-01 + progress = 0.265201 -RE_002 = 3.7332895470E-01 + progress = 0.410031 -RE_003 = 3.2503429778E-01 + progress = 0.129362 -RE_004 = 1.5193219154E-01 + progress = 0.532566 -RE_005 = 1.0503943344E-01 + progress = 0.308643 -RE_006 = 8.5242326860E-02 + progress = 0.188473 -RE_007 = 5.6205426141E-02 + progress = 0.340639 -RE_008 = 3.5528395052E-02 + progress = 0.367883 -RE_009 = 1.7949837074E-02 + progress = 0.494775 -RE_010 = 1.0202584407E-02 + progress = 0.431606 -RE_011 = 8.0073597459E-03 + progress = 0.215164 -RE_012 = 5.1395963020E-03 + progress = 0.358141 -RE_013 = 2.4957333337E-03 + progress = 0.514411 -RE_014 = 2.3359344633E-03 + progress = 0.064029 -RE_015 = 4.1989588799E-04 + progress = 0.820245 -RE_016 = 4.6778469025E-04 - progress =-0.114049 -RE_017 = 2.3045403621E-04 + progress = 0.507350 -RE_018 = 1.1705990740E-04 + progress = 0.492047 -RE_019 = 6.8183961541E-05 + progress = 0.417529 -RE_020 = 2.3573195330E-05 + progress = 0.654271 -RE_021 = 9.5946332959E-06 + progress = 0.592985 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 21 -Total number of matrix-vector products: 22 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0158 ---Everything below is processor times-- -Total time: 0.0147 - Initialization time: 0.0129 - init interaction: 0.0000 - init Dmatrix: 0.0015 - FFT setup: 0.0107 - make particle: 0.0001 - Internal fields: 0.0011 - one solution: 0.0011 - matvec products: 0.0009 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.86/CrossSec-Y deleted file mode 100644 index 02cbe1d0..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.86/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.410404789e-25 -Qext = 1.406597995e-29 -Cabs = 2.081905526e-25 -Qabs = 1.214901394e-29 -Cenh = 2.4104047886E-25 -Crad = 3.2849926227E-26 - -EELS and Cathodoluminescence - -Peels = 3.5714001917E-04 -Pcl = 4.8672419412E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.86/log deleted file mode 100644 index e48e8792..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.86/log +++ /dev/null @@ -1,86 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.86 -grid 4 -lambda 255.11151939014658 -m 1.33 1.39 ' -lambda: 255.1115194 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 1.33+1.39i -Dipoles/lambda: 6.80297 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.819009036 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:8519.338413+8192.86967i -x_0 = E_inc -RE_000 = 8.7857940105E-01 -RE_001 = 6.5173932214E-01 + progress = 0.258190 -RE_002 = 4.0963089245E-01 + progress = 0.371480 -RE_003 = 3.5075903638E-01 + progress = 0.143719 -RE_004 = 1.6308903049E-01 + progress = 0.535040 -RE_005 = 1.1225725791E-01 + progress = 0.311681 -RE_006 = 9.0359137589E-02 + progress = 0.195071 -RE_007 = 5.8340983629E-02 + progress = 0.354343 -RE_008 = 3.7602705157E-02 + progress = 0.355467 -RE_009 = 1.8887298238E-02 + progress = 0.497714 -RE_010 = 1.1640022785E-02 + progress = 0.383712 -RE_011 = 8.5144969780E-03 + progress = 0.268515 -RE_012 = 4.9872057837E-03 + progress = 0.414269 -RE_013 = 3.3565400912E-03 + progress = 0.326970 -RE_014 = 2.3837838539E-03 + progress = 0.289809 -RE_015 = 5.3176765246E-04 + progress = 0.776923 -RE_016 = 6.0145301075E-04 - progress =-0.131045 -RE_017 = 3.1360918576E-04 + progress = 0.478581 -RE_018 = 1.5451783233E-04 + progress = 0.507292 -RE_019 = 8.4648492637E-05 + progress = 0.452177 -RE_020 = 2.8774019526E-05 + progress = 0.660076 -RE_021 = 1.4959843897E-05 + progress = 0.480092 -RE_022 = 1.3553797244E-05 + progress = 0.093988 -RE_023 = 2.6130527063E-06 + progress = 0.807209 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 23 -Total number of matrix-vector products: 24 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0150 ---Everything below is processor times-- -Total time: 0.0146 - Initialization time: 0.0127 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0105 - make particle: 0.0001 - Internal fields: 0.0012 - one solution: 0.0012 - matvec products: 0.0010 - incident beam: 0.0000 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.98/CrossSec-Y deleted file mode 100644 index f3b56b35..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.98/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.306414662e-25 -Qext = 1.345914285e-29 -Cabs = 1.995561817e-25 -Qabs = 1.164515298e-29 -Cenh = 2.3064146616E-25 -Crad = 3.1085284426E-26 - -EELS and Cathodoluminescence - -Peels = 3.3349770744E-04 -Pcl = 4.4947993367E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/4.98/log deleted file mode 100644 index 77016af0..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/4.98/log +++ /dev/null @@ -1,86 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/4.98 -grid 4 -lambda 248.96425386267316 -m 1.31 1.39 ' -lambda: 248.9642539 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 1.31+1.39i -Dipoles/lambda: 6.63905 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.863922839 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:8492.292753+8363.712i -x_0 = E_inc -RE_000 = 8.9640031544E-01 -RE_001 = 6.7096989927E-01 + progress = 0.251484 -RE_002 = 4.5418839376E-01 + progress = 0.323087 -RE_003 = 3.8047261803E-01 + progress = 0.162302 -RE_004 = 1.7608609893E-01 + progress = 0.537191 -RE_005 = 1.1982117182E-01 + progress = 0.319531 -RE_006 = 9.5604733267E-02 + progress = 0.202105 -RE_007 = 6.1030484334E-02 + progress = 0.361637 -RE_008 = 3.9949366017E-02 + progress = 0.345419 -RE_009 = 2.0209145663E-02 + progress = 0.494131 -RE_010 = 1.3319747593E-02 + progress = 0.340905 -RE_011 = 9.1091546220E-03 + progress = 0.316117 -RE_012 = 4.7248982938E-03 + progress = 0.481302 -RE_013 = 4.3130677350E-03 + progress = 0.087162 -RE_014 = 2.2580950665E-03 + progress = 0.476453 -RE_015 = 6.9718288558E-04 + progress = 0.691252 -RE_016 = 7.0293429130E-04 - progress =-0.008249 -RE_017 = 3.8986015575E-04 + progress = 0.445382 -RE_018 = 2.0323932996E-04 + progress = 0.478687 -RE_019 = 1.0753279453E-04 + progress = 0.470906 -RE_020 = 3.6919924136E-05 + progress = 0.656664 -RE_021 = 2.6828804967E-05 + progress = 0.273324 -RE_022 = 2.5212315538E-05 + progress = 0.060252 -RE_023 = 3.5265885473E-06 + progress = 0.860124 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 23 -Total number of matrix-vector products: 24 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0150 ---Everything below is processor times-- -Total time: 0.0147 - Initialization time: 0.0127 - init interaction: 0.0000 - init Dmatrix: 0.0015 - FFT setup: 0.0105 - make particle: 0.0001 - Internal fields: 0.0013 - one solution: 0.0013 - matvec products: 0.0011 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/4/5.11/CrossSec-Y deleted file mode 100644 index 492b72d7..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/5.11/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.177900233e-25 -Qext = 1.270919355e-29 -Cabs = 1.888053115e-25 -Qabs = 1.101778315e-29 -Cenh = 2.1779002327E-25 -Crad = 2.8984711727E-26 - -EELS and Cathodoluminescence - -Peels = 3.0690353202E-04 -Pcl = 4.0844434792E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/4/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/4/5.11/log deleted file mode 100644 index 811a623a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/4/5.11/log +++ /dev/null @@ -1,86 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/4/5.11 -grid 4 -lambda 242.63052529082435 -m 1.3 1.38 ' -lambda: 242.6305253 -shape: sphere; diameter:150 -box dimensions: 4x4x4 -refractive index: 1.3+1.38i -Dipoles/lambda: 6.47015 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 32 -Volume-equivalent size parameter: 1.91257946 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 8x8x8 -Memory usage for MatVec matrices: 0.0 MB -Total memory usage: 0.0 MB - -here we go, calc Y - -CoupleConstant:8390.77092+8436.77079i -x_0 = E_inc -RE_000 = 9.0602378470E-01 -RE_001 = 6.8259821638E-01 + progress = 0.246600 -RE_002 = 5.0083440330E-01 + progress = 0.266282 -RE_003 = 4.0776262467E-01 + progress = 0.185833 -RE_004 = 1.8766849165E-01 + progress = 0.539760 -RE_005 = 1.2487635014E-01 + progress = 0.334591 -RE_006 = 9.8188848822E-02 + progress = 0.213711 -RE_007 = 6.2091587035E-02 + progress = 0.367631 -RE_008 = 4.0860249633E-02 + progress = 0.341936 -RE_009 = 2.0951356482E-02 + progress = 0.487244 -RE_010 = 1.4542159225E-02 + progress = 0.305908 -RE_011 = 9.3248701895E-03 + progress = 0.358770 -RE_012 = 4.7314204716E-03 + progress = 0.492602 -RE_013 = 4.7581760969E-03 - progress =-0.005655 -RE_014 = 1.9086780980E-03 + progress = 0.598864 -RE_015 = 8.8762330631E-04 + progress = 0.534954 -RE_016 = 7.6110989161E-04 + progress = 0.142531 -RE_017 = 4.3562051186E-04 + progress = 0.427651 -RE_018 = 2.4152924381E-04 + progress = 0.445551 -RE_019 = 1.2475173111E-04 + progress = 0.483492 -RE_020 = 4.6224814898E-05 + progress = 0.629466 -RE_021 = 4.6973467244E-05 - progress =-0.016196 -RE_022 = 3.0385464651E-05 + progress = 0.353136 -RE_023 = 4.3758341020E-06 + progress = 0.855989 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 23 -Total number of matrix-vector products: 24 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0149 ---Everything below is processor times-- -Total time: 0.0148 - Initialization time: 0.0128 - init interaction: 0.0000 - init Dmatrix: 0.0015 - FFT setup: 0.0106 - make particle: 0.0001 - Internal fields: 0.0013 - one solution: 0.0013 - matvec products: 0.0010 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0000 - matvec products: 0.0000 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.0/CrossSec-Y deleted file mode 100644 index f6705bc2..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.0/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 7.603294622e-25 -Qext = 3.732603259e-29 -Cabs = 7.786091767e-26 -Qabs = 3.822341885e-30 -Cenh = 7.6032946216E-25 -Crad = 6.8246854450E-25 - -EELS and Cathodoluminescence - -Peels = 1.8250105109E-03 -Pcl = 1.6381217999E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.0/log deleted file mode 100644 index dbae39e4..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.0/log +++ /dev/null @@ -1,173 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.0 -grid 5 -lambda 413.2806614120375 -m 0.05 2.28 ' -lambda: 413.2806614 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 0.05+2.28i -Dipoles/lambda: 13.776 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.224206955 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:12465.80235+429.4772024i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 8.8100666874E-01 + progress = 0.118993 -RE_002 = 9.1826538183E-01 - progress =-0.042291 -RE_003 = 9.5806579705E-01 - progress =-0.043343 -RE_004 = 9.8129596618E-01 - progress =-0.024247 -RE_005 = 9.3610694928E-01 -+ progress = 0.046050 -RE_006 = 8.1437013487E-01 + progress = 0.130046 -RE_007 = 7.0901835368E-01 + progress = 0.129366 -RE_008 = 5.7423830623E-01 + progress = 0.190094 -RE_009 = 5.2789357617E-01 + progress = 0.080706 -RE_010 = 4.8403704269E-01 + progress = 0.083078 -RE_011 = 4.8495130842E-01 - progress =-0.001889 -RE_012 = 4.7644129825E-01 + progress = 0.017548 -RE_013 = 4.1144179285E-01 + progress = 0.136427 -RE_014 = 3.9009168131E-01 + progress = 0.051891 -RE_015 = 3.6729705575E-01 + progress = 0.058434 -RE_016 = 3.5768197436E-01 + progress = 0.026178 -RE_017 = 3.4757879578E-01 + progress = 0.028246 -RE_018 = 3.2688518212E-01 + progress = 0.059536 -RE_019 = 3.2452042928E-01 + progress = 0.007234 -RE_020 = 3.2656476724E-01 - progress =-0.006300 -RE_021 = 3.1568669794E-01 + progress = 0.033311 -RE_022 = 3.0887780402E-01 + progress = 0.021569 -RE_023 = 3.0862938812E-01 + progress = 0.000804 -RE_024 = 3.1047511223E-01 - progress =-0.005980 -RE_025 = 3.0860178836E-01 + progress = 0.006034 -RE_026 = 3.0466597231E-01 + progress = 0.012754 -RE_027 = 3.0215466514E-01 + progress = 0.008243 -RE_028 = 3.0307631518E-01 - progress =-0.003050 -RE_029 = 3.0040632723E-01 + progress = 0.008810 -RE_030 = 3.0343409080E-01 - progress =-0.010079 -RE_031 = 3.0418160851E-01 - progress =-0.002464 -RE_032 = 3.0535956947E-01 - progress =-0.003873 -RE_033 = 3.0629790009E-01 - progress =-0.003073 -RE_034 = 3.0690618909E-01 - progress =-0.001986 -RE_035 = 3.0822476554E-01 - progress =-0.004296 -RE_036 = 3.0797235140E-01 -+ progress = 0.000819 -RE_037 = 3.0108273356E-01 -+ progress = 0.022371 -RE_038 = 2.8140118943E-01 + progress = 0.065369 -RE_039 = 2.6632743848E-01 + progress = 0.053567 -RE_040 = 2.3405387625E-01 + progress = 0.121180 -RE_041 = 2.2670903507E-01 + progress = 0.031381 -RE_042 = 2.0954106058E-01 + progress = 0.075727 -RE_043 = 1.9075937983E-01 + progress = 0.089632 -RE_044 = 1.8142210433E-01 + progress = 0.048948 -RE_045 = 1.7604806418E-01 + progress = 0.029622 -RE_046 = 1.7315966336E-01 + progress = 0.016407 -RE_047 = 1.6708749388E-01 + progress = 0.035067 -RE_048 = 1.6403007995E-01 + progress = 0.018298 -RE_049 = 1.6116216834E-01 + progress = 0.017484 -RE_050 = 1.3760994386E-01 + progress = 0.146140 -RE_051 = 1.3434240217E-01 + progress = 0.023745 -RE_052 = 1.3210098294E-01 + progress = 0.016684 -RE_053 = 1.2796368252E-01 + progress = 0.031319 -RE_054 = 1.2734935177E-01 + progress = 0.004801 -RE_055 = 1.2351424277E-01 + progress = 0.030115 -RE_056 = 1.1882215277E-01 + progress = 0.037988 -RE_057 = 1.1704995562E-01 + progress = 0.014915 -RE_058 = 1.0259363626E-01 + progress = 0.123506 -RE_059 = 9.4572144341E-02 + progress = 0.078187 -RE_060 = 9.1326363622E-02 + progress = 0.034321 -RE_061 = 5.3929490036E-02 + progress = 0.409486 -RE_062 = 3.7665177452E-02 + progress = 0.301585 -RE_063 = 3.0174616936E-02 + progress = 0.198872 -RE_064 = 2.7988235884E-02 + progress = 0.072458 -RE_065 = 2.7808327441E-02 + progress = 0.006428 -RE_066 = 2.6104859958E-02 + progress = 0.061257 -RE_067 = 2.3859768542E-02 + progress = 0.086003 -RE_068 = 2.3789497281E-02 + progress = 0.002945 -RE_069 = 2.2400782119E-02 + progress = 0.058375 -RE_070 = 2.2153653834E-02 + progress = 0.011032 -RE_071 = 2.1168560818E-02 + progress = 0.044466 -RE_072 = 2.0776341114E-02 + progress = 0.018528 -RE_073 = 2.0169694758E-02 + progress = 0.029199 -RE_074 = 1.9912743507E-02 + progress = 0.012739 -RE_075 = 1.9655373428E-02 + progress = 0.012925 -RE_076 = 1.9670075564E-02 - progress =-0.000748 -RE_077 = 1.9904095375E-02 - progress =-0.011897 -RE_078 = 1.9980627780E-02 - progress =-0.003845 -RE_079 = 2.0033293683E-02 - progress =-0.002636 -RE_080 = 1.9664930676E-02 -+ progress = 0.018388 -RE_081 = 1.8565557030E-02 + progress = 0.055905 -RE_082 = 1.7355638281E-02 + progress = 0.065170 -RE_083 = 1.6443314331E-02 + progress = 0.052566 -RE_084 = 1.6110809830E-02 + progress = 0.020221 -RE_085 = 1.6406810151E-02 - progress =-0.018373 -RE_086 = 1.6468416061E-02 - progress =-0.003755 -RE_087 = 1.6679038241E-02 - progress =-0.012789 -RE_088 = 1.6834866835E-02 - progress =-0.009343 -RE_089 = 1.4664924419E-02 + progress = 0.128896 -RE_090 = 1.4287816359E-02 + progress = 0.025715 -RE_091 = 1.2219879757E-02 + progress = 0.144734 -RE_092 = 6.4594417536E-03 + progress = 0.471399 -RE_093 = 3.7592956652E-03 + progress = 0.418015 -RE_094 = 1.9774639888E-03 + progress = 0.473980 -RE_095 = 1.2396292458E-03 + progress = 0.373122 -RE_096 = 1.1721414454E-03 + progress = 0.054442 -RE_097 = 9.6584844827E-04 + progress = 0.175997 -RE_098 = 7.9793220592E-04 + progress = 0.173854 -RE_099 = 7.2639096341E-04 + progress = 0.089658 -RE_100 = 6.8365487523E-04 + progress = 0.058833 -RE_101 = 6.4607426522E-04 + progress = 0.054970 -RE_102 = 5.6111147948E-04 + progress = 0.131506 -RE_103 = 4.4013903407E-04 + progress = 0.215594 -RE_104 = 3.8578391249E-05 + progress = 0.912350 -RE_105 = 3.8332681413E-05 + progress = 0.006369 -RE_106 = 3.4027738182E-05 + progress = 0.112305 -RE_107 = 1.9282407040E-05 + progress = 0.433333 -RE_108 = 1.7256193211E-05 + progress = 0.105081 -RE_109 = 1.5052186729E-05 + progress = 0.127723 -RE_110 = 7.6983151440E-06 + progress = 0.488558 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 110 -Total number of matrix-vector products: 110 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0268 ---Everything below is processor times-- -Total time: 0.0252 - Initialization time: 0.0135 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0111 - make particle: 0.0001 - Internal fields: 0.0111 - one solution: 0.0111 - matvec products: 0.0098 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.12/CrossSec-Y deleted file mode 100644 index 8a63ea82..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.98761111e-24 -Qext = 9.757564418e-29 -Cabs = 7.010115649e-25 -Qabs = 3.441400316e-29 -Cenh = 1.9876111100E-24 -Crad = 1.2865995452E-24 - -EELS and Cathodoluminescence - -Peels = 4.5873473631E-03 -Pcl = 2.9694335079E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.12/log deleted file mode 100644 index 17d8a012..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.12/log +++ /dev/null @@ -1,184 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.12 -grid 5 -lambda 397.38525135772835 -m 0.05 2.07 ' -lambda: 397.3852514 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 0.05+2.07i -Dipoles/lambda: 13.2462 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.273175233 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:14849.01999+762.1239369i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.1732095221E-01 + progress = 0.082679 -RE_002 = 9.4504911893E-01 - progress =-0.030227 -RE_003 = 9.8303253155E-01 - progress =-0.040192 -RE_004 = 1.0166661127E+00 - progress =-0.034214 -RE_005 = 9.9211456775E-01 -+ progress = 0.024149 -RE_006 = 9.3461862031E-01 -+ progress = 0.057953 -RE_007 = 7.8506062438E-01 + progress = 0.160020 -RE_008 = 6.5928437170E-01 + progress = 0.160212 -RE_009 = 6.4733832405E-01 + progress = 0.018120 -RE_010 = 6.4279896118E-01 + progress = 0.007012 -RE_011 = 6.3795001938E-01 + progress = 0.007543 -RE_012 = 6.3155276617E-01 + progress = 0.010028 -RE_013 = 6.0196828978E-01 + progress = 0.046844 -RE_014 = 5.7954210146E-01 + progress = 0.037255 -RE_015 = 5.2817177425E-01 + progress = 0.088640 -RE_016 = 5.1209446809E-01 + progress = 0.030440 -RE_017 = 4.8416714677E-01 + progress = 0.054535 -RE_018 = 4.4233593597E-01 + progress = 0.086398 -RE_019 = 4.4217565069E-01 + progress = 0.000362 -RE_020 = 4.4485566548E-01 - progress =-0.006061 -RE_021 = 4.2896633346E-01 + progress = 0.035718 -RE_022 = 4.2065706223E-01 + progress = 0.019370 -RE_023 = 4.1030561986E-01 + progress = 0.024608 -RE_024 = 4.0487091893E-01 + progress = 0.013245 -RE_025 = 4.0501576158E-01 - progress =-0.000358 -RE_026 = 3.7419471398E-01 + progress = 0.076098 -RE_027 = 3.5738058527E-01 + progress = 0.044934 -RE_028 = 3.4823110076E-01 + progress = 0.025602 -RE_029 = 3.4568666505E-01 + progress = 0.007307 -RE_030 = 3.3417754897E-01 + progress = 0.033293 -RE_031 = 3.3052301573E-01 + progress = 0.010936 -RE_032 = 3.3006396297E-01 + progress = 0.001389 -RE_033 = 3.2992598737E-01 + progress = 0.000418 -RE_034 = 3.3089902682E-01 - progress =-0.002949 -RE_035 = 3.3296012787E-01 - progress =-0.006229 -RE_036 = 3.3154637507E-01 -+ progress = 0.004246 -RE_037 = 3.2858355372E-01 + progress = 0.008936 -RE_038 = 3.1430000963E-01 + progress = 0.043470 -RE_039 = 3.0516573033E-01 + progress = 0.029062 -RE_040 = 2.9400115552E-01 + progress = 0.036585 -RE_041 = 2.8994964257E-01 + progress = 0.013781 -RE_042 = 2.8292653082E-01 + progress = 0.024222 -RE_043 = 2.7396568393E-01 + progress = 0.031672 -RE_044 = 2.6907305373E-01 + progress = 0.017859 -RE_045 = 2.6867338849E-01 + progress = 0.001485 -RE_046 = 2.6883037979E-01 - progress =-0.000584 -RE_047 = 2.6734440166E-01 + progress = 0.005528 -RE_048 = 2.6674388031E-01 + progress = 0.002246 -RE_049 = 2.6536223043E-01 + progress = 0.005180 -RE_050 = 2.6377647272E-01 + progress = 0.005976 -RE_051 = 2.6267391685E-01 + progress = 0.004180 -RE_052 = 2.6131760066E-01 + progress = 0.005163 -RE_053 = 2.6050248571E-01 + progress = 0.003119 -RE_054 = 2.5986521319E-01 + progress = 0.002446 -RE_055 = 2.5028219909E-01 + progress = 0.036877 -RE_056 = 2.4293193279E-01 + progress = 0.029368 -RE_057 = 2.3398021560E-01 + progress = 0.036849 -RE_058 = 2.1526244769E-01 + progress = 0.079997 -RE_059 = 1.9821501313E-01 + progress = 0.079194 -RE_060 = 1.9415914597E-01 + progress = 0.020462 -RE_061 = 1.6047610414E-01 + progress = 0.173482 -RE_062 = 1.2516424939E-01 + progress = 0.220044 -RE_063 = 1.0624714888E-01 + progress = 0.151138 -RE_064 = 1.0098217879E-01 + progress = 0.049554 -RE_065 = 9.6929082736E-02 + progress = 0.040137 -RE_066 = 9.6051156939E-02 + progress = 0.009057 -RE_067 = 9.5135850891E-02 + progress = 0.009529 -RE_068 = 9.1968461922E-02 + progress = 0.033293 -RE_069 = 9.0299647903E-02 + progress = 0.018146 -RE_070 = 8.9876558727E-02 + progress = 0.004685 -RE_071 = 8.5977347008E-02 + progress = 0.043384 -RE_072 = 8.3686793988E-02 + progress = 0.026641 -RE_073 = 8.1032918635E-02 + progress = 0.031712 -RE_074 = 8.0421625059E-02 + progress = 0.007544 -RE_075 = 8.0128600055E-02 + progress = 0.003644 -RE_076 = 8.0551088215E-02 - progress =-0.005273 -RE_077 = 8.0881440872E-02 - progress =-0.004101 -RE_078 = 8.1045337352E-02 - progress =-0.002026 -RE_079 = 8.0824707743E-02 -+ progress = 0.002722 -RE_080 = 8.0698704019E-02 -+ progress = 0.001559 -RE_081 = 7.9903637108E-02 + progress = 0.009852 -RE_082 = 7.9587341893E-02 + progress = 0.003958 -RE_083 = 7.8179126147E-02 + progress = 0.017694 -RE_084 = 7.6902833726E-02 + progress = 0.016325 -RE_085 = 7.6070028729E-02 + progress = 0.010829 -RE_086 = 7.5169324902E-02 + progress = 0.011840 -RE_087 = 7.5004009263E-02 + progress = 0.002199 -RE_088 = 7.4778426154E-02 + progress = 0.003008 -RE_089 = 7.4723737509E-02 + progress = 0.000731 -RE_090 = 7.4818552192E-02 - progress =-0.001269 -RE_091 = 7.4663434040E-02 + progress = 0.002073 -RE_092 = 7.3540273127E-02 + progress = 0.015043 -RE_093 = 7.0980562958E-02 + progress = 0.034807 -RE_094 = 2.5372660853E-02 + progress = 0.642541 -RE_095 = 9.1595072405E-03 + progress = 0.639001 -RE_096 = 8.9799124179E-03 + progress = 0.019607 -RE_097 = 8.9701882387E-03 + progress = 0.001083 -RE_098 = 5.7840712746E-03 + progress = 0.355190 -RE_099 = 4.9087467813E-03 + progress = 0.151334 -RE_100 = 4.6145397549E-03 + progress = 0.059935 -RE_101 = 4.5639332798E-03 + progress = 0.010967 -RE_102 = 4.4338364018E-03 + progress = 0.028505 -RE_103 = 4.2316586262E-03 + progress = 0.045599 -RE_104 = 3.8453445316E-03 + progress = 0.091291 -RE_105 = 3.7106680428E-03 + progress = 0.035023 -RE_106 = 2.2516430548E-03 + progress = 0.393197 -RE_107 = 1.5119334484E-03 + progress = 0.328520 -RE_108 = 1.2552160488E-03 + progress = 0.169794 -RE_109 = 1.1576830952E-03 + progress = 0.077702 -RE_110 = 9.2351094232E-04 + progress = 0.202277 -RE_111 = 4.7655782998E-04 + progress = 0.483972 -RE_112 = 3.2077569792E-04 + progress = 0.326890 -RE_113 = 2.8970253566E-04 + progress = 0.096869 -RE_114 = 2.9616102848E-04 - progress =-0.022294 -RE_115 = 2.8574122365E-04 + progress = 0.035183 -RE_116 = 2.7840591183E-04 + progress = 0.025671 -RE_117 = 2.4848868495E-04 + progress = 0.107459 -RE_118 = 1.2180126514E-04 + progress = 0.509832 -RE_119 = 1.0577609090E-04 + progress = 0.131568 -RE_120 = 6.6479799946E-05 + progress = 0.371504 -RE_121 = 9.2301752984E-06 + progress = 0.861158 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 121 -Total number of matrix-vector products: 121 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0277 ---Everything below is processor times-- -Total time: 0.0259 - Initialization time: 0.0135 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0112 - make particle: 0.0001 - Internal fields: 0.0118 - one solution: 0.0118 - matvec products: 0.0105 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.25/CrossSec-Y deleted file mode 100644 index c877b25b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.25/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 5.27264064e-25 -Qext = 2.588440487e-29 -Cabs = 1.236562061e-25 -Qabs = 6.07052049e-30 -Cenh = 5.2726406398E-25 -Crad = 4.0360785786E-25 - -EELS and Cathodoluminescence - -Peels = 1.1682333960E-03 -Pcl = 8.9425434169E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.25/log deleted file mode 100644 index 6044e27f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.25/log +++ /dev/null @@ -1,171 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.25 -grid 5 -lambda 381.4898413034192 -m 0.05 1.86 ' -lambda: 381.4898413 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 0.05+1.86i -Dipoles/lambda: 12.7163 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.326224201 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:19504.09732+1666.90544i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.5045322466E-01 + progress = 0.049547 -RE_002 = 9.6057297273E-01 - progress =-0.010647 -RE_003 = 9.9453791502E-01 - progress =-0.035359 -RE_004 = 1.0347198915E+00 - progress =-0.040403 -RE_005 = 1.0343418675E+00 -+ progress = 0.000365 -RE_006 = 1.0256593273E+00 -+ progress = 0.008394 -RE_007 = 8.8644415566E-01 + progress = 0.135732 -RE_008 = 8.0668940376E-01 + progress = 0.089972 -RE_009 = 8.0568822882E-01 + progress = 0.001241 -RE_010 = 8.0407297613E-01 + progress = 0.002005 -RE_011 = 7.7182395511E-01 + progress = 0.040107 -RE_012 = 7.5979168066E-01 + progress = 0.015589 -RE_013 = 7.0948389327E-01 + progress = 0.066213 -RE_014 = 6.5771485311E-01 + progress = 0.072967 -RE_015 = 5.2279380306E-01 + progress = 0.205136 -RE_016 = 4.9696282408E-01 + progress = 0.049409 -RE_017 = 4.3841238193E-01 + progress = 0.117817 -RE_018 = 4.0110528481E-01 + progress = 0.085096 -RE_019 = 4.0478262889E-01 - progress =-0.009168 -RE_020 = 4.0699334610E-01 - progress =-0.005461 -RE_021 = 4.0100780258E-01 + progress = 0.014707 -RE_022 = 4.0474290371E-01 - progress =-0.009314 -RE_023 = 3.2602980533E-01 + progress = 0.194477 -RE_024 = 3.1021523164E-01 + progress = 0.048507 -RE_025 = 2.9864383967E-01 + progress = 0.037301 -RE_026 = 2.1908201940E-01 + progress = 0.266410 -RE_027 = 2.1268057064E-01 + progress = 0.029219 -RE_028 = 2.0783477133E-01 + progress = 0.022784 -RE_029 = 2.0110554377E-01 + progress = 0.032378 -RE_030 = 2.0146304749E-01 - progress =-0.001778 -RE_031 = 1.8743010756E-01 + progress = 0.069655 -RE_032 = 1.8343229340E-01 + progress = 0.021330 -RE_033 = 1.8136647613E-01 + progress = 0.011262 -RE_034 = 1.7971080096E-01 + progress = 0.009129 -RE_035 = 1.8003084695E-01 - progress =-0.001781 -RE_036 = 1.7977422302E-01 -+ progress = 0.001425 -RE_037 = 1.7262075869E-01 + progress = 0.039791 -RE_038 = 1.6870231044E-01 + progress = 0.022700 -RE_039 = 1.6945208944E-01 - progress =-0.004444 -RE_040 = 1.6673390387E-01 + progress = 0.016041 -RE_041 = 1.6662148973E-01 + progress = 0.000674 -RE_042 = 1.6271065513E-01 + progress = 0.023471 -RE_043 = 1.5977709782E-01 + progress = 0.018029 -RE_044 = 1.5675479977E-01 + progress = 0.018916 -RE_045 = 1.5354177331E-01 + progress = 0.020497 -RE_046 = 1.5324530587E-01 + progress = 0.001931 -RE_047 = 1.5052543395E-01 + progress = 0.017748 -RE_048 = 1.3808256520E-01 + progress = 0.082663 -RE_049 = 1.1490457491E-01 + progress = 0.167856 -RE_050 = 8.0183994075E-02 + progress = 0.302169 -RE_051 = 6.1672193396E-02 + progress = 0.230867 -RE_052 = 5.5210911400E-02 + progress = 0.104768 -RE_053 = 4.9954551097E-02 + progress = 0.095205 -RE_054 = 4.7166667332E-02 + progress = 0.055808 -RE_055 = 3.8988543914E-02 + progress = 0.173388 -RE_056 = 3.7178441224E-02 + progress = 0.046427 -RE_057 = 3.4507625005E-02 + progress = 0.071838 -RE_058 = 2.9981096063E-02 + progress = 0.131175 -RE_059 = 2.2354834900E-02 + progress = 0.254369 -RE_060 = 2.0005341483E-02 + progress = 0.105100 -RE_061 = 2.0091405046E-02 - progress =-0.004302 -RE_062 = 1.8480127724E-02 + progress = 0.080197 -RE_063 = 1.8893919138E-02 - progress =-0.022391 -RE_064 = 1.7941656656E-02 + progress = 0.050400 -RE_065 = 1.7483960548E-02 + progress = 0.025510 -RE_066 = 1.4979200685E-02 + progress = 0.143260 -RE_067 = 1.3327483804E-02 + progress = 0.110267 -RE_068 = 1.2849073226E-02 + progress = 0.035897 -RE_069 = 1.1673764460E-02 + progress = 0.091470 -RE_070 = 1.1555908716E-02 + progress = 0.010096 -RE_071 = 1.0868927793E-02 + progress = 0.059448 -RE_072 = 1.0492147665E-02 + progress = 0.034666 -RE_073 = 1.0346354129E-02 + progress = 0.013895 -RE_074 = 9.8179044400E-03 + progress = 0.051076 -RE_075 = 8.1523596009E-03 + progress = 0.169644 -RE_076 = 8.1431501193E-03 + progress = 0.001130 -RE_077 = 8.1699287902E-03 - progress =-0.003288 -RE_078 = 7.3668440094E-03 + progress = 0.098298 -RE_079 = 6.8211275384E-03 + progress = 0.074077 -RE_080 = 6.0853149590E-03 + progress = 0.107873 -RE_081 = 4.6474254614E-03 + progress = 0.236288 -RE_082 = 3.2153883851E-03 + progress = 0.308136 -RE_083 = 2.5839782787E-03 + progress = 0.196371 -RE_084 = 2.4894165397E-03 + progress = 0.036595 -RE_085 = 2.2742032101E-03 + progress = 0.086451 -RE_086 = 2.1517697169E-03 + progress = 0.053836 -RE_087 = 1.9818413774E-03 + progress = 0.078971 -RE_088 = 1.9135171555E-03 + progress = 0.034475 -RE_089 = 1.5706486031E-03 + progress = 0.179182 -RE_090 = 1.6577753497E-03 - progress =-0.055472 -RE_091 = 5.9338217451E-04 + progress = 0.642061 -RE_092 = 4.9464332399E-04 + progress = 0.166400 -RE_093 = 4.8149136320E-04 + progress = 0.026589 -RE_094 = 2.3526565196E-04 + progress = 0.511381 -RE_095 = 1.6801008834E-04 + progress = 0.285871 -RE_096 = 1.4314006267E-04 + progress = 0.148027 -RE_097 = 1.0150212039E-04 + progress = 0.290890 -RE_098 = 4.3341246808E-05 + progress = 0.573002 -RE_099 = 3.8996601699E-05 + progress = 0.100243 -RE_100 = 3.7478913458E-05 + progress = 0.038918 -RE_101 = 3.0911305553E-05 + progress = 0.175235 -RE_102 = 3.0221560163E-05 + progress = 0.022314 -RE_103 = 2.7000572197E-05 + progress = 0.106579 -RE_104 = 1.5900693645E-05 + progress = 0.411098 -RE_105 = 1.3870966216E-05 + progress = 0.127650 -RE_106 = 1.2081076510E-05 + progress = 0.129039 -RE_107 = 1.2212668755E-05 - progress =-0.010892 -RE_108 = 9.3639624225E-06 + progress = 0.233258 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 108 -Total number of matrix-vector products: 108 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0272 ---Everything below is processor times-- -Total time: 0.0245 - Initialization time: 0.0129 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0106 - make particle: 0.0001 - Internal fields: 0.0104 - one solution: 0.0104 - matvec products: 0.0091 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0008 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.37/CrossSec-Y deleted file mode 100644 index d167d6e0..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.37/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 6.005869156e-25 -Qext = 2.948396438e-29 -Cabs = 4.795346306e-25 -Qabs = 2.354127538e-29 -Cenh = 6.0058691562E-25 -Crad = 1.2105228503E-25 - -EELS and Cathodoluminescence - -Peels = 1.2833076139E-03 -Pcl = 2.5865917992E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.37/log deleted file mode 100644 index 1164d59b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.37/log +++ /dev/null @@ -1,188 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.37 -grid 5 -lambda 367.9056333044844 -m 0.07 1.66 ' -lambda: 367.9056333 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 0.07+1.66i -Dipoles/lambda: 12.2635 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.375192479 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:29952.03279+7277.013807i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.7488321473E-01 + progress = 0.025117 -RE_002 = 9.6039096289E-01 + progress = 0.014866 -RE_003 = 9.9011087942E-01 - progress =-0.030946 -RE_004 = 1.0310059561E+00 - progress =-0.041304 -RE_005 = 1.0287562755E+00 -+ progress = 0.002182 -RE_006 = 1.0227914136E+00 -+ progress = 0.005798 -RE_007 = 9.4050053855E-01 + progress = 0.080457 -RE_008 = 9.0258669334E-01 + progress = 0.040312 -RE_009 = 8.7822045193E-01 + progress = 0.026996 -RE_010 = 8.6289560260E-01 + progress = 0.017450 -RE_011 = 7.8861220670E-01 + progress = 0.086086 -RE_012 = 7.7971790547E-01 + progress = 0.011278 -RE_013 = 7.1022884470E-01 + progress = 0.089121 -RE_014 = 6.1928556788E-01 + progress = 0.128048 -RE_015 = 4.8043904292E-01 + progress = 0.224204 -RE_016 = 4.5932889670E-01 + progress = 0.043939 -RE_017 = 4.1970539704E-01 + progress = 0.086264 -RE_018 = 4.1505778445E-01 + progress = 0.011074 -RE_019 = 4.1712856984E-01 - progress =-0.004989 -RE_020 = 4.0319610307E-01 + progress = 0.033401 -RE_021 = 3.9737700730E-01 + progress = 0.014432 -RE_022 = 3.6959756260E-01 + progress = 0.069907 -RE_023 = 2.9275156819E-01 + progress = 0.207918 -RE_024 = 2.8750136412E-01 + progress = 0.017934 -RE_025 = 2.5635748435E-01 + progress = 0.108326 -RE_026 = 2.1452564036E-01 + progress = 0.163178 -RE_027 = 2.1069061860E-01 + progress = 0.017877 -RE_028 = 1.9472358141E-01 + progress = 0.075784 -RE_029 = 1.8953043065E-01 + progress = 0.026669 -RE_030 = 1.7418648874E-01 + progress = 0.080958 -RE_031 = 1.7470183942E-01 - progress =-0.002959 -RE_032 = 1.7785543213E-01 - progress =-0.018051 -RE_033 = 1.8385168739E-01 - progress =-0.033714 -RE_034 = 1.8404017132E-01 - progress =-0.001025 -RE_035 = 1.8892972941E-01 - progress =-0.026568 -RE_036 = 1.8809644797E-01 -+ progress = 0.004411 -RE_037 = 1.8315411141E-01 -+ progress = 0.026276 -RE_038 = 1.7652427703E-01 -+ progress = 0.036198 -RE_039 = 1.7612214577E-01 -+ progress = 0.002278 -RE_040 = 1.7656554460E-01 - progress =-0.002518 -RE_041 = 1.7365772026E-01 + progress = 0.016469 -RE_042 = 1.6589053146E-01 + progress = 0.044727 -RE_043 = 1.6262150601E-01 + progress = 0.019706 -RE_044 = 1.6177556010E-01 + progress = 0.005202 -RE_045 = 1.6185244720E-01 - progress =-0.000475 -RE_046 = 1.6249807747E-01 - progress =-0.003989 -RE_047 = 1.6354809368E-01 - progress =-0.006462 -RE_048 = 1.6350993630E-01 -+ progress = 0.000233 -RE_049 = 1.6447694618E-01 - progress =-0.005914 -RE_050 = 1.4976321751E-01 + progress = 0.089458 -RE_051 = 1.4659592141E-01 + progress = 0.021149 -RE_052 = 1.4812099275E-01 - progress =-0.010403 -RE_053 = 1.4839372141E-01 - progress =-0.001841 -RE_054 = 1.4768780423E-01 -+ progress = 0.004757 -RE_055 = 1.3351866059E-01 + progress = 0.095940 -RE_056 = 1.2557809933E-01 + progress = 0.059472 -RE_057 = 1.1513937803E-01 + progress = 0.083125 -RE_058 = 1.1155477150E-01 + progress = 0.031133 -RE_059 = 1.1345011116E-01 - progress =-0.016990 -RE_060 = 1.1128082920E-01 + progress = 0.019121 -RE_061 = 1.1279104724E-01 - progress =-0.013571 -RE_062 = 1.1370391798E-01 - progress =-0.008093 -RE_063 = 9.9762139974E-02 + progress = 0.122615 -RE_064 = 9.5835259950E-02 + progress = 0.039362 -RE_065 = 7.8545107407E-02 + progress = 0.180415 -RE_066 = 6.8273375498E-02 + progress = 0.130775 -RE_067 = 6.0032947040E-02 + progress = 0.120698 -RE_068 = 4.8305486947E-02 + progress = 0.195350 -RE_069 = 3.9590810073E-02 + progress = 0.180408 -RE_070 = 3.3882271569E-02 + progress = 0.144188 -RE_071 = 2.6264456030E-02 + progress = 0.224832 -RE_072 = 2.5298354441E-02 + progress = 0.036784 -RE_073 = 2.5617391665E-02 - progress =-0.012611 -RE_074 = 2.5017715237E-02 + progress = 0.023409 -RE_075 = 2.4634297077E-02 + progress = 0.015326 -RE_076 = 2.4598770156E-02 + progress = 0.001442 -RE_077 = 2.4351489308E-02 + progress = 0.010053 -RE_078 = 2.4116149975E-02 + progress = 0.009664 -RE_079 = 2.3842287703E-02 + progress = 0.011356 -RE_080 = 2.2818333404E-02 + progress = 0.042947 -RE_081 = 2.2352074901E-02 + progress = 0.020434 -RE_082 = 2.1511791616E-02 + progress = 0.037593 -RE_083 = 2.1407488751E-02 + progress = 0.004849 -RE_084 = 2.1457205912E-02 - progress =-0.002322 -RE_085 = 2.0832562446E-02 + progress = 0.029111 -RE_086 = 2.0213649318E-02 + progress = 0.029709 -RE_087 = 1.9741646514E-02 + progress = 0.023351 -RE_088 = 1.9730691138E-02 + progress = 0.000555 -RE_089 = 1.7335717574E-02 + progress = 0.121383 -RE_090 = 1.5969246409E-02 + progress = 0.078824 -RE_091 = 1.3026306294E-02 + progress = 0.184288 -RE_092 = 1.2528087943E-02 + progress = 0.038247 -RE_093 = 1.2525054168E-02 + progress = 0.000242 -RE_094 = 7.1127487769E-03 + progress = 0.432118 -RE_095 = 5.3557136738E-03 + progress = 0.247026 -RE_096 = 4.7666367140E-03 + progress = 0.109990 -RE_097 = 4.6911682747E-03 + progress = 0.015833 -RE_098 = 4.6466006766E-03 + progress = 0.009500 -RE_099 = 3.8805231558E-03 + progress = 0.164868 -RE_100 = 3.8468363487E-03 + progress = 0.008681 -RE_101 = 3.6475468639E-03 + progress = 0.051806 -RE_102 = 2.6244513297E-03 + progress = 0.280489 -RE_103 = 2.1617195613E-03 + progress = 0.176316 -RE_104 = 1.7567032310E-03 + progress = 0.187358 -RE_105 = 1.5295024013E-03 + progress = 0.129334 -RE_106 = 1.3700115991E-03 + progress = 0.104276 -RE_107 = 1.1148853705E-03 + progress = 0.186222 -RE_108 = 1.0828387477E-03 + progress = 0.028744 -RE_109 = 1.0809902961E-03 + progress = 0.001707 -RE_110 = 1.0604433781E-03 + progress = 0.019007 -RE_111 = 9.9839677696E-04 + progress = 0.058510 -RE_112 = 9.7880285755E-04 + progress = 0.019625 -RE_113 = 7.4020743096E-04 + progress = 0.243762 -RE_114 = 4.1482599816E-04 + progress = 0.439581 -RE_115 = 4.3356058367E-04 - progress =-0.045163 -RE_116 = 4.2817805517E-04 -+ progress = 0.012415 -RE_117 = 2.7181528281E-04 + progress = 0.365182 -RE_118 = 1.6027492293E-04 + progress = 0.410354 -RE_119 = 2.5232470066E-05 + progress = 0.842568 -RE_120 = 2.4117819615E-05 + progress = 0.044175 -RE_121 = 2.4101530032E-05 + progress = 0.000675 -RE_122 = 2.3950354253E-05 + progress = 0.006272 -RE_123 = 1.4620979443E-05 + progress = 0.389530 -RE_124 = 1.4091628348E-05 + progress = 0.036205 -RE_125 = 8.5717659916E-06 + progress = 0.391712 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 125 -Total number of matrix-vector products: 125 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0266 ---Everything below is processor times-- -Total time: 0.0256 - Initialization time: 0.0125 - init interaction: 0.0000 - init Dmatrix: 0.0018 - FFT setup: 0.0100 - make particle: 0.0001 - Internal fields: 0.0125 - one solution: 0.0125 - matvec products: 0.0112 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.5/CrossSec-Y deleted file mode 100644 index 820cd00a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.5/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.5489953e-24 -Qext = 7.604315222e-29 -Cabs = 1.459077478e-24 -Qabs = 7.162891379e-29 -Cenh = 1.5489952997E-24 -Crad = 8.9917821369E-26 - -EELS and Cathodoluminescence - -Peels = 3.1868884409E-03 -Pcl = 1.8499608463E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.5/log deleted file mode 100644 index 879ff5ff..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.5/log +++ /dev/null @@ -1,180 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.5 -grid 5 -lambda 354.24056692460357 -m 0.1 1.42 ' -lambda: 354.2405669 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 0.1+1.42i -Dipoles/lambda: 11.808 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.428241447 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:7979.4003+68054.61403i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.9360805828E-01 + progress = 0.006392 -RE_002 = 9.4957030537E-01 + progress = 0.044321 -RE_003 = 9.7752229148E-01 - progress =-0.029436 -RE_004 = 1.0146528163E+00 - progress =-0.037984 -RE_005 = 9.5033477302E-01 -+ progress = 0.063389 -RE_006 = 9.4625316252E-01 + progress = 0.004295 -RE_007 = 8.3243701130E-01 + progress = 0.120281 -RE_008 = 7.9409337857E-01 + progress = 0.046062 -RE_009 = 7.9333525716E-01 + progress = 0.000955 -RE_010 = 7.9320158786E-01 + progress = 0.000168 -RE_011 = 7.6547325063E-01 + progress = 0.034957 -RE_012 = 7.7086188441E-01 - progress =-0.007040 -RE_013 = 7.5780833255E-01 + progress = 0.016934 -RE_014 = 7.1508289649E-01 + progress = 0.056380 -RE_015 = 6.7113291903E-01 + progress = 0.061461 -RE_016 = 6.3077077281E-01 + progress = 0.060140 -RE_017 = 5.5734957253E-01 + progress = 0.116399 -RE_018 = 5.5741598540E-01 - progress =-0.000119 -RE_019 = 5.4932908073E-01 + progress = 0.014508 -RE_020 = 5.4806059564E-01 + progress = 0.002309 -RE_021 = 5.3615805622E-01 + progress = 0.021718 -RE_022 = 4.9923667754E-01 + progress = 0.068863 -RE_023 = 4.1452847422E-01 + progress = 0.169675 -RE_024 = 3.8297468616E-01 + progress = 0.076120 -RE_025 = 3.6166134386E-01 + progress = 0.055652 -RE_026 = 3.1364295828E-01 + progress = 0.132772 -RE_027 = 3.0195707162E-01 + progress = 0.037259 -RE_028 = 2.9357370135E-01 + progress = 0.027763 -RE_029 = 2.9568259154E-01 - progress =-0.007184 -RE_030 = 2.8700070491E-01 + progress = 0.029362 -RE_031 = 2.7823362334E-01 + progress = 0.030547 -RE_032 = 2.7626351282E-01 + progress = 0.007081 -RE_033 = 2.7239327124E-01 + progress = 0.014009 -RE_034 = 2.7448463348E-01 - progress =-0.007678 -RE_035 = 2.6315391467E-01 + progress = 0.041280 -RE_036 = 2.5944721881E-01 + progress = 0.014086 -RE_037 = 2.3004621395E-01 + progress = 0.113322 -RE_038 = 2.1999547282E-01 + progress = 0.043690 -RE_039 = 2.1772746012E-01 + progress = 0.010309 -RE_040 = 2.1753326727E-01 + progress = 0.000892 -RE_041 = 2.2091697999E-01 - progress =-0.015555 -RE_042 = 2.2988802862E-01 - progress =-0.040608 -RE_043 = 2.3028366238E-01 - progress =-0.001721 -RE_044 = 2.2098738749E-01 -+ progress = 0.040369 -RE_045 = 2.1268227344E-01 + progress = 0.037582 -RE_046 = 9.6252193978E-02 + progress = 0.547437 -RE_047 = 7.9226107967E-02 + progress = 0.176890 -RE_048 = 8.3662339373E-02 - progress =-0.055995 -RE_049 = 8.8665390914E-02 - progress =-0.059801 -RE_050 = 6.1393103206E-02 + progress = 0.307587 -RE_051 = 6.3937472236E-02 - progress =-0.041444 -RE_052 = 6.2896706247E-02 -+ progress = 0.016278 -RE_053 = 5.4578453946E-02 + progress = 0.132253 -RE_054 = 5.3101507255E-02 + progress = 0.027061 -RE_055 = 4.8579729337E-02 + progress = 0.085153 -RE_056 = 4.2544026398E-02 + progress = 0.124243 -RE_057 = 3.5301354425E-02 + progress = 0.170239 -RE_058 = 3.5561355661E-02 - progress =-0.007365 -RE_059 = 2.9383841751E-02 + progress = 0.173714 -RE_060 = 2.8291843801E-02 + progress = 0.037163 -RE_061 = 2.4433266364E-02 + progress = 0.136385 -RE_062 = 2.4299861323E-02 + progress = 0.005460 -RE_063 = 2.0504000321E-02 + progress = 0.156209 -RE_064 = 1.8159608248E-02 + progress = 0.114338 -RE_065 = 1.6213097775E-02 + progress = 0.107189 -RE_066 = 1.5771778869E-02 + progress = 0.027220 -RE_067 = 1.6158051619E-02 - progress =-0.024491 -RE_068 = 1.3261962100E-02 + progress = 0.179235 -RE_069 = 1.3727235665E-02 - progress =-0.035083 -RE_070 = 1.2526405465E-02 + progress = 0.087478 -RE_071 = 1.2308550586E-02 + progress = 0.017392 -RE_072 = 1.1050148871E-02 + progress = 0.102238 -RE_073 = 1.1454644019E-02 - progress =-0.036605 -RE_074 = 1.0377673823E-02 + progress = 0.094020 -RE_075 = 1.0391603132E-02 - progress =-0.001342 -RE_076 = 8.8572226949E-03 + progress = 0.147656 -RE_077 = 7.4218309392E-03 + progress = 0.162059 -RE_078 = 7.0214727205E-03 + progress = 0.053943 -RE_079 = 6.7478985855E-03 + progress = 0.038963 -RE_080 = 5.0925056773E-03 + progress = 0.245320 -RE_081 = 4.3036885988E-03 + progress = 0.154898 -RE_082 = 3.7525433351E-03 + progress = 0.128063 -RE_083 = 3.2155111515E-03 + progress = 0.143112 -RE_084 = 2.2746152078E-03 + progress = 0.292612 -RE_085 = 2.2965756725E-03 - progress =-0.009655 -RE_086 = 2.2704572725E-03 + progress = 0.011373 -RE_087 = 1.9374407174E-03 + progress = 0.146674 -RE_088 = 1.8251868003E-03 + progress = 0.057939 -RE_089 = 1.7517339350E-03 + progress = 0.040244 -RE_090 = 1.2232783849E-03 + progress = 0.301676 -RE_091 = 8.1998483012E-04 + progress = 0.329683 -RE_092 = 6.2880961609E-04 + progress = 0.233145 -RE_093 = 6.1307922685E-04 + progress = 0.025016 -RE_094 = 6.0321424458E-04 + progress = 0.016091 -RE_095 = 5.5099286339E-04 + progress = 0.086572 -RE_096 = 5.5847828205E-04 - progress =-0.013585 -RE_097 = 3.5600359349E-04 + progress = 0.362547 -RE_098 = 3.4436489384E-04 + progress = 0.032693 -RE_099 = 3.2547852504E-04 + progress = 0.054844 -RE_100 = 3.0004117953E-04 + progress = 0.078154 -RE_101 = 3.1315906707E-04 - progress =-0.043720 -RE_102 = 3.2926373306E-04 - progress =-0.051426 -RE_103 = 1.5033865857E-04 + progress = 0.543410 -RE_104 = 1.4724375630E-04 + progress = 0.020586 -RE_105 = 1.2130283597E-04 + progress = 0.176177 -RE_106 = 1.2097109600E-04 + progress = 0.002735 -RE_107 = 1.1143780332E-04 + progress = 0.078806 -RE_108 = 1.0373013376E-04 + progress = 0.069166 -RE_109 = 7.2259897570E-05 + progress = 0.303386 -RE_110 = 7.0510298233E-05 + progress = 0.024213 -RE_111 = 7.0856681864E-05 - progress =-0.004913 -RE_112 = 5.7687026829E-05 + progress = 0.185863 -RE_113 = 2.2745126918E-05 + progress = 0.605715 -RE_114 = 2.4165005639E-05 - progress =-0.062426 -RE_115 = 2.4843270734E-05 - progress =-0.028068 -RE_116 = 2.0466475605E-05 + progress = 0.176176 -RE_117 = 7.6536828545E-06 + progress = 0.626038 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 117 -Total number of matrix-vector products: 117 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0255 ---Everything below is processor times-- -Total time: 0.0252 - Initialization time: 0.0127 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0104 - make particle: 0.0001 - Internal fields: 0.0118 - one solution: 0.0118 - matvec products: 0.0105 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.62/CrossSec-Y deleted file mode 100644 index 26d4967b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.62/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.422565689e-24 -Qext = 6.983647998e-29 -Cabs = 1.231349767e-24 -Qabs = 6.044932338e-29 -Cenh = 1.4225656889E-24 -Crad = 1.9121592173E-25 - -EELS and Cathodoluminescence - -Peels = 2.8297532315E-03 -Pcl = 3.8036477095E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.62/log deleted file mode 100644 index abf5044f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.62/log +++ /dev/null @@ -1,145 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.62 -grid 5 -lambda 342.49778570058356 -m 0.14 1.14 ' -lambda: 342.4977857 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 0.14+1.14i -Dipoles/lambda: 11.4166 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.477209725 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:-16000.02427+9950.971095i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 1.0010023512E+00 - progress =-0.001002 -RE_002 = 9.5160570940E-01 + progress = 0.049347 -RE_003 = 9.8333588442E-01 - progress =-0.033344 -RE_004 = 1.0178720887E+00 - progress =-0.035121 -RE_005 = 8.4644555961E-01 + progress = 0.168417 -RE_006 = 8.6773818989E-01 - progress =-0.025155 -RE_007 = 7.0097184088E-01 + progress = 0.192185 -RE_008 = 6.9191681331E-01 + progress = 0.012918 -RE_009 = 6.4290947415E-01 + progress = 0.070828 -RE_010 = 6.2720759300E-01 + progress = 0.024423 -RE_011 = 5.1746161862E-01 + progress = 0.174976 -RE_012 = 5.2026381430E-01 - progress =-0.005415 -RE_013 = 5.0029668900E-01 + progress = 0.038379 -RE_014 = 4.7631912494E-01 + progress = 0.047927 -RE_015 = 4.6126736726E-01 + progress = 0.031600 -RE_016 = 4.2945557101E-01 + progress = 0.068966 -RE_017 = 2.6715121988E-01 + progress = 0.377930 -RE_018 = 2.7479504235E-01 - progress =-0.028612 -RE_019 = 2.5831418211E-01 + progress = 0.059975 -RE_020 = 2.5209246768E-01 + progress = 0.024086 -RE_021 = 2.4918892556E-01 + progress = 0.011518 -RE_022 = 2.3633505599E-01 + progress = 0.051583 -RE_023 = 1.3718097029E-01 + progress = 0.419549 -RE_024 = 1.2891563715E-01 + progress = 0.060251 -RE_025 = 1.0713623293E-01 + progress = 0.168943 -RE_026 = 9.8730971914E-02 + progress = 0.078454 -RE_027 = 7.7657210897E-02 + progress = 0.213446 -RE_028 = 7.3294852451E-02 + progress = 0.056175 -RE_029 = 7.3754336651E-02 - progress =-0.006269 -RE_030 = 7.4215892527E-02 - progress =-0.006258 -RE_031 = 7.4593456275E-02 - progress =-0.005087 -RE_032 = 7.3202512704E-02 + progress = 0.018647 -RE_033 = 7.2807806269E-02 + progress = 0.005392 -RE_034 = 7.2688458584E-02 + progress = 0.001639 -RE_035 = 7.2101206396E-02 + progress = 0.008079 -RE_036 = 7.1668160757E-02 + progress = 0.006006 -RE_037 = 7.1638489380E-02 + progress = 0.000414 -RE_038 = 5.6528713598E-02 + progress = 0.210917 -RE_039 = 5.6154780154E-02 + progress = 0.006615 -RE_040 = 4.3275457025E-02 + progress = 0.229354 -RE_041 = 4.0733361207E-02 + progress = 0.058742 -RE_042 = 3.6001745389E-02 + progress = 0.116161 -RE_043 = 3.0660190428E-02 + progress = 0.148369 -RE_044 = 2.6578217316E-02 + progress = 0.133136 -RE_045 = 2.2891717171E-02 + progress = 0.138704 -RE_046 = 2.1681828009E-02 + progress = 0.052853 -RE_047 = 7.9731488136E-03 + progress = 0.632266 -RE_048 = 6.7047775796E-03 + progress = 0.159080 -RE_049 = 4.6405716828E-03 + progress = 0.307871 -RE_050 = 4.0474734383E-03 + progress = 0.127807 -RE_051 = 3.7066116476E-03 + progress = 0.084216 -RE_052 = 3.5563780044E-03 + progress = 0.040531 -RE_053 = 3.6885925235E-03 - progress =-0.037177 -RE_054 = 3.7359360519E-03 - progress =-0.012835 -RE_055 = 4.2555796271E-03 - progress =-0.139093 -RE_056 = 1.2046984303E-03 + progress = 0.716913 -RE_057 = 1.3994332529E-03 - progress =-0.161646 -RE_058 = 1.1324233977E-03 + progress = 0.190799 -RE_059 = 7.8622628029E-04 + progress = 0.305713 -RE_060 = 7.6094556382E-04 + progress = 0.032155 -RE_061 = 5.9354226063E-04 + progress = 0.219994 -RE_062 = 5.5763429498E-04 + progress = 0.060498 -RE_063 = 4.7132171282E-04 + progress = 0.154783 -RE_064 = 4.9477181389E-04 - progress =-0.049754 -RE_065 = 4.4307969052E-04 + progress = 0.104477 -RE_066 = 4.5458545649E-04 - progress =-0.025968 -RE_067 = 4.1125905619E-04 + progress = 0.095310 -RE_068 = 3.8712435641E-04 + progress = 0.058685 -RE_069 = 3.1957927619E-04 + progress = 0.174479 -RE_070 = 2.9867834084E-04 + progress = 0.065401 -RE_071 = 2.7979363148E-04 + progress = 0.063228 -RE_072 = 2.5934512092E-04 + progress = 0.073084 -RE_073 = 1.9316661435E-04 + progress = 0.255175 -RE_074 = 1.1549163957E-04 + progress = 0.402114 -RE_075 = 6.8002535012E-05 + progress = 0.411191 -RE_076 = 6.1290592213E-05 + progress = 0.098701 -RE_077 = 6.0593013607E-05 + progress = 0.011381 -RE_078 = 4.3441822006E-05 + progress = 0.283056 -RE_079 = 3.7295491102E-05 + progress = 0.141484 -RE_080 = 2.1789813160E-05 + progress = 0.415752 -RE_081 = 1.9205230741E-05 + progress = 0.118614 -RE_082 = 8.5044339782E-06 + progress = 0.557181 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 82 -Total number of matrix-vector products: 82 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0217 ---Everything below is processor times-- -Total time: 0.0213 - Initialization time: 0.0127 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0104 - make particle: 0.0001 - Internal fields: 0.0080 - one solution: 0.0080 - matvec products: 0.0070 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.74/CrossSec-Y deleted file mode 100644 index db82154e..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 9.498694652e-25 -Qext = 4.663091511e-29 -Cabs = 8.157576212e-25 -Qabs = 4.004710729e-29 -Cenh = 9.4986946517E-25 -Crad = 1.3411184398E-25 - -EELS and Cathodoluminescence - -Peels = 1.8288459720E-03 -Pcl = 2.5821432803E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.74/log deleted file mode 100644 index 517c93cf..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.74/log +++ /dev/null @@ -1,115 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.74 -grid 5 -lambda 331.5085519347894 -m 0.17 0.83 ' -lambda: 331.5085519 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 0.17+0.83i -Dipoles/lambda: 11.0503 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.526178004 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:-7372.221408+2910.028837i -x_0 = E_inc -RE_000 = 9.4978166138E-01 -RE_001 = 1.1052771657E+00 - progress =-0.163717 -RE_002 = 1.1121170156E+00 - progress =-0.006188 -RE_003 = 1.1145861590E+00 - progress =-0.002220 -RE_004 = 1.0697098986E+00 -+ progress = 0.040263 -RE_005 = 8.0957420859E-01 + progress = 0.243183 -RE_006 = 6.0454540241E-01 + progress = 0.253255 -RE_007 = 5.1591309714E-01 + progress = 0.146610 -RE_008 = 4.0937521230E-01 + progress = 0.206504 -RE_009 = 3.7197789118E-01 + progress = 0.091352 -RE_010 = 2.1750930577E-01 + progress = 0.415263 -RE_011 = 2.2066825121E-01 - progress =-0.014523 -RE_012 = 2.1856617399E-01 -+ progress = 0.009526 -RE_013 = 1.9782991656E-01 + progress = 0.094874 -RE_014 = 1.8328326112E-01 + progress = 0.073531 -RE_015 = 1.2818412774E-01 + progress = 0.300623 -RE_016 = 7.1126574645E-02 + progress = 0.445122 -RE_017 = 7.2586511459E-02 - progress =-0.020526 -RE_018 = 5.7392814617E-02 + progress = 0.209318 -RE_019 = 5.5124560555E-02 + progress = 0.039522 -RE_020 = 5.2678655929E-02 + progress = 0.044371 -RE_021 = 5.2844342153E-02 - progress =-0.003145 -RE_022 = 2.7825036627E-02 + progress = 0.473453 -RE_023 = 2.4132947438E-02 + progress = 0.132689 -RE_024 = 1.6425126061E-02 + progress = 0.319390 -RE_025 = 1.4043576172E-02 + progress = 0.144994 -RE_026 = 1.3052206089E-02 + progress = 0.070592 -RE_027 = 1.0199575214E-02 + progress = 0.218555 -RE_028 = 1.0600720920E-02 - progress =-0.039330 -RE_029 = 1.0634659758E-02 - progress =-0.003202 -RE_030 = 9.9849045971E-03 + progress = 0.061098 -RE_031 = 7.0653863035E-03 + progress = 0.292393 -RE_032 = 7.1444690684E-03 - progress =-0.011193 -RE_033 = 7.1313118802E-03 -+ progress = 0.001842 -RE_034 = 2.6454776507E-03 + progress = 0.629034 -RE_035 = 2.4239182088E-03 + progress = 0.083750 -RE_036 = 1.5774542514E-03 + progress = 0.349213 -RE_037 = 6.0494655093E-04 + progress = 0.616505 -RE_038 = 6.6007971253E-04 - progress =-0.091137 -RE_039 = 3.8402693327E-04 + progress = 0.418211 -RE_040 = 2.6703588867E-04 + progress = 0.304643 -RE_041 = 1.9472898503E-04 + progress = 0.270776 -RE_042 = 2.1036913013E-04 - progress =-0.080317 -RE_043 = 1.3507543688E-04 + progress = 0.357912 -RE_044 = 1.0730995132E-04 + progress = 0.205555 -RE_045 = 6.5495092909E-05 + progress = 0.389664 -RE_046 = 4.1362952935E-05 + progress = 0.368457 -RE_047 = 4.1882382439E-05 - progress =-0.012558 -RE_048 = 2.4001111356E-05 + progress = 0.426940 -RE_049 = 1.9670783140E-05 + progress = 0.180422 -RE_050 = 1.9761964282E-05 - progress =-0.004635 -RE_051 = 1.4908639419E-05 + progress = 0.245589 -RE_052 = 5.2705265955E-06 + progress = 0.646478 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 52 -Total number of matrix-vector products: 53 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0183 ---Everything below is processor times-- -Total time: 0.0180 - Initialization time: 0.0123 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0101 - make particle: 0.0001 - Internal fields: 0.0050 - one solution: 0.0050 - matvec products: 0.0044 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.87/CrossSec-Y deleted file mode 100644 index ccdb3816..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.87/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.42937467e-25 -Qext = 1.192626652e-29 -Cabs = 2.342019321e-25 -Qabs = 1.149742235e-29 -Cenh = 2.4293746701E-25 -Crad = 8.7355348995E-27 - -EELS and Cathodoluminescence - -Peels = 4.5203112480E-04 -Pcl = 1.6254115576E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.87/log deleted file mode 100644 index fd5924f1..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.87/log +++ /dev/null @@ -1,72 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.87 -grid 5 -lambda 320.3726057457655 -m 0.81 0.39 ' -lambda: 320.3726057 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 0.81+0.39i -Dipoles/lambda: 10.6791 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.579226972 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:-814.5792564+1831.905728i -x_0 = E_inc -RE_000 = 2.4340374702E-01 -RE_001 = 1.6959492446E-01 + progress = 0.303236 -RE_002 = 4.4847578398E-02 + progress = 0.735561 -RE_003 = 2.6523096291E-02 + progress = 0.408595 -RE_004 = 4.3784803456E-03 + progress = 0.834918 -RE_005 = 9.7430011142E-04 + progress = 0.777480 -RE_006 = 2.0486325997E-04 + progress = 0.789733 -RE_007 = 6.7059217715E-05 + progress = 0.672664 -RE_008 = 1.7223316414E-05 + progress = 0.743163 -RE_009 = 8.7477091127E-06 + progress = 0.492101 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 9 -Total number of matrix-vector products: 10 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0146 ---Everything below is processor times-- -Total time: 0.0141 - Initialization time: 0.0123 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0102 - make particle: 0.0001 - Internal fields: 0.0011 - one solution: 0.0011 - matvec products: 0.0009 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.99/CrossSec-Y deleted file mode 100644 index 3622bcd8..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.99/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.957609201e-25 -Qext = 1.451947122e-29 -Cabs = 2.810449541e-25 -Qabs = 1.37970362e-29 -Cenh = 2.9576092008E-25 -Crad = 1.4715966029E-26 - -EELS and Cathodoluminescence - -Peels = 5.3376820223E-04 -Pcl = 2.6558325317E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/3.99/log deleted file mode 100644 index 931153cf..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/3.99/log +++ /dev/null @@ -1,74 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/3.99 -grid 5 -lambda 310.737339407547 -m 1.13 0.62 ' -lambda: 310.7373394 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 1.13+0.62i -Dipoles/lambda: 10.3579 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.62819525 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:1031.093691+2623.008375i -x_0 = E_inc -RE_000 = 3.4607862085E-01 -RE_001 = 2.9480762069E-01 + progress = 0.148148 -RE_002 = 9.3337104251E-02 + progress = 0.683397 -RE_003 = 5.9089158077E-02 + progress = 0.366927 -RE_004 = 1.4615571886E-02 + progress = 0.752652 -RE_005 = 4.5509635558E-03 + progress = 0.688622 -RE_006 = 1.2760771684E-03 + progress = 0.719603 -RE_007 = 5.4322557065E-04 + progress = 0.574300 -RE_008 = 1.8247633523E-04 + progress = 0.664087 -RE_009 = 9.8322042776E-05 + progress = 0.461179 -RE_010 = 1.5403759514E-05 + progress = 0.843334 -RE_011 = 6.1837087146E-06 + progress = 0.598558 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 11 -Total number of matrix-vector products: 12 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0148 ---Everything below is processor times-- -Total time: 0.0147 - Initialization time: 0.0128 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0106 - make particle: 0.0001 - Internal fields: 0.0013 - one solution: 0.0013 - matvec products: 0.0011 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0002 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.12/CrossSec-Y deleted file mode 100644 index 32989bff..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.550382751e-25 -Qext = 1.742951034e-29 -Cabs = 3.269270656e-25 -Qabs = 1.604947712e-29 -Cenh = 3.5503827509E-25 -Crad = 2.8111209436E-26 - -EELS and Cathodoluminescence - -Peels = 6.2052997378E-04 -Pcl = 4.9132302848E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.12/log deleted file mode 100644 index dcc0ee9d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.12/log +++ /dev/null @@ -1,79 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.12 -grid 5 -lambda 300.9325204456584 -m 1.34 0.96 ' -lambda: 300.9325204 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 1.34+0.96i -Dipoles/lambda: 10.0311 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.681244218 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:2710.657449+3343.671168i -x_0 = E_inc -RE_000 = 5.3474466094E-01 -RE_001 = 5.0833304691E-01 + progress = 0.049391 -RE_002 = 2.6866251797E-01 + progress = 0.471483 -RE_003 = 1.5301270631E-01 + progress = 0.430465 -RE_004 = 7.1276281089E-02 + progress = 0.534181 -RE_005 = 3.2467161060E-02 + progress = 0.544489 -RE_006 = 1.4190618443E-02 + progress = 0.562924 -RE_007 = 8.8817610831E-03 + progress = 0.374110 -RE_008 = 4.8702870093E-03 + progress = 0.451653 -RE_009 = 2.7568291181E-03 + progress = 0.433949 -RE_010 = 7.1367808995E-04 + progress = 0.741124 -RE_011 = 5.0977435206E-04 + progress = 0.285708 -RE_012 = 3.7767259670E-04 + progress = 0.259138 -RE_013 = 8.6406153787E-05 + progress = 0.771214 -RE_014 = 4.4145814475E-05 + progress = 0.489089 -RE_015 = 1.5949541428E-05 + progress = 0.638708 -RE_016 = 4.6836359321E-06 + progress = 0.706347 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 16 -Total number of matrix-vector products: 17 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0150 ---Everything below is processor times-- -Total time: 0.0148 - Initialization time: 0.0124 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0101 - make particle: 0.0001 - Internal fields: 0.0018 - one solution: 0.0018 - matvec products: 0.0015 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.24/CrossSec-Y deleted file mode 100644 index f34bcc7d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.24/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.74497468e-25 -Qext = 1.838479947e-29 -Cabs = 3.403456689e-25 -Qabs = 1.670822211e-29 -Cenh = 3.7449746795E-25 -Crad = 3.4151799017E-26 - -EELS and Cathodoluminescence - -Peels = 6.3601569737E-04 -Pcl = 5.8000606484E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.24/log deleted file mode 100644 index bbe4d3f9..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.24/log +++ /dev/null @@ -1,83 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.24 -grid 5 -lambda 292.4155623198378 -m 1.39 1.16 ' -lambda: 292.4155623 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 1.39+1.16i -Dipoles/lambda: 9.74719 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.730212496 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:3519.034953+3649.005194i -x_0 = E_inc -RE_000 = 6.3627904863E-01 -RE_001 = 6.3162215185E-01 + progress = 0.007319 -RE_002 = 4.2769588400E-01 + progress = 0.322861 -RE_003 = 2.0500050925E-01 + progress = 0.520686 -RE_004 = 1.2526912736E-01 + progress = 0.388933 -RE_005 = 6.3627878488E-02 + progress = 0.492071 -RE_006 = 3.4278267553E-02 + progress = 0.461270 -RE_007 = 2.5396180979E-02 + progress = 0.259117 -RE_008 = 1.4254049268E-02 + progress = 0.438733 -RE_009 = 9.1324312234E-03 + progress = 0.359310 -RE_010 = 3.0593094407E-03 + progress = 0.665006 -RE_011 = 2.9154993154E-03 + progress = 0.047007 -RE_012 = 2.1487314152E-03 + progress = 0.262997 -RE_013 = 4.8957186307E-04 + progress = 0.772158 -RE_014 = 3.3977039715E-04 + progress = 0.305985 -RE_015 = 1.3376156364E-04 + progress = 0.606318 -RE_016 = 4.8078794284E-05 + progress = 0.640563 -RE_017 = 3.4970656286E-05 + progress = 0.272639 -RE_018 = 2.3979086400E-05 + progress = 0.314308 -RE_019 = 1.6230258933E-05 + progress = 0.323149 -RE_020 = 8.4141535621E-06 + progress = 0.481576 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 20 -Total number of matrix-vector products: 21 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0152 ---Everything below is processor times-- -Total time: 0.0151 - Initialization time: 0.0123 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0101 - make particle: 0.0001 - Internal fields: 0.0021 - one solution: 0.0021 - matvec products: 0.0018 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.36/CrossSec-Y deleted file mode 100644 index 49404331..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.36/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.714704654e-25 -Qext = 1.823619811e-29 -Cabs = 3.358721626e-25 -Qabs = 1.64886091e-29 -Cenh = 3.7147046543E-25 -Crad = 3.5598302825E-26 - -EELS and Cathodoluminescence - -Peels = 6.1351135630E-04 -Pcl = 5.8793269130E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.36/log deleted file mode 100644 index 979cda7e..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.36/log +++ /dev/null @@ -1,85 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.36 -grid 5 -lambda 284.36742757709 -m 1.41 1.26 ' -lambda: 284.3674276 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 1.41+1.26i -Dipoles/lambda: 9.47891 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.779180774 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:3921.292767+3736.717752i -x_0 = E_inc -RE_000 = 6.8660104066E-01 -RE_001 = 7.0032697635E-01 - progress =-0.019991 -RE_002 = 5.3132445486E-01 + progress = 0.241319 -RE_003 = 2.2960796959E-01 + progress = 0.567857 -RE_004 = 1.6115934543E-01 + progress = 0.298111 -RE_005 = 8.4399657994E-02 + progress = 0.476297 -RE_006 = 5.1613116400E-02 + progress = 0.388468 -RE_007 = 4.2005159178E-02 + progress = 0.186153 -RE_008 = 2.0972657337E-02 + progress = 0.500712 -RE_009 = 1.5083547244E-02 + progress = 0.280799 -RE_010 = 5.9911912780E-03 + progress = 0.602800 -RE_011 = 5.9873492889E-03 + progress = 0.000641 -RE_012 = 5.1181030556E-03 + progress = 0.145180 -RE_013 = 1.2000081099E-03 + progress = 0.765537 -RE_014 = 8.2971203500E-04 + progress = 0.308578 -RE_015 = 3.3395730156E-04 + progress = 0.597502 -RE_016 = 1.4606450547E-04 + progress = 0.562625 -RE_017 = 9.7784193811E-05 + progress = 0.330541 -RE_018 = 8.8500613217E-05 + progress = 0.094939 -RE_019 = 5.2777698331E-05 + progress = 0.403646 -RE_020 = 3.0937047411E-05 + progress = 0.413823 -RE_021 = 1.1716828906E-05 + progress = 0.621269 -RE_022 = 4.4857305957E-06 + progress = 0.617155 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 22 -Total number of matrix-vector products: 23 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0160 ---Everything below is processor times-- -Total time: 0.0158 - Initialization time: 0.0128 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0106 - make particle: 0.0001 - Internal fields: 0.0023 - one solution: 0.0023 - matvec products: 0.0019 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.49/CrossSec-Y deleted file mode 100644 index eedc33ca..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.49/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.636819261e-25 -Qext = 1.785384376e-29 -Cabs = 3.284593582e-25 -Qabs = 1.61247003e-29 -Cenh = 3.6368192611E-25 -Crad = 3.5222567929E-26 - -EELS and Cathodoluminescence - -Peels = 5.8325729970E-04 -Pcl = 5.6488426792E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.49/log deleted file mode 100644 index c0532815..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.49/log +++ /dev/null @@ -1,86 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.49 -grid 5 -lambda 276.1340722129426 -m 1.41 1.33 ' -lambda: 276.1340722 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 1.41+1.33i -Dipoles/lambda: 9.20447 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.832229742 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:4186.206212+3818.826347i -x_0 = E_inc -RE_000 = 7.2572780576E-01 -RE_001 = 7.5976391659E-01 - progress =-0.046899 -RE_002 = 6.2602508730E-01 + progress = 0.176027 -RE_003 = 2.4978317333E-01 + progress = 0.601001 -RE_004 = 1.9226762359E-01 + progress = 0.230262 -RE_005 = 1.0320111131E-01 + progress = 0.463242 -RE_006 = 7.0352711308E-02 + progress = 0.318295 -RE_007 = 6.2200108613E-02 + progress = 0.115882 -RE_008 = 2.6705030000E-02 + progress = 0.570659 -RE_009 = 2.1404504180E-02 + progress = 0.198484 -RE_010 = 1.0127377320E-02 + progress = 0.526858 -RE_011 = 9.3150705042E-03 + progress = 0.080209 -RE_012 = 8.6138391580E-03 + progress = 0.075279 -RE_013 = 2.8433872097E-03 + progress = 0.669905 -RE_014 = 1.3052168281E-03 + progress = 0.540964 -RE_015 = 6.0151639689E-04 + progress = 0.539144 -RE_016 = 3.7176685091E-04 + progress = 0.381951 -RE_017 = 2.5668902535E-04 + progress = 0.309543 -RE_018 = 1.9969299580E-04 + progress = 0.222043 -RE_019 = 1.0926054015E-04 + progress = 0.452857 -RE_020 = 7.6154608953E-05 + progress = 0.303000 -RE_021 = 2.1462315120E-05 + progress = 0.718174 -RE_022 = 1.3493739116E-05 + progress = 0.371282 -RE_023 = 8.0814174563E-06 + progress = 0.401099 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 23 -Total number of matrix-vector products: 24 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0165 ---Everything below is processor times-- -Total time: 0.0152 - Initialization time: 0.0123 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0101 - make particle: 0.0001 - Internal fields: 0.0023 - one solution: 0.0023 - matvec products: 0.0019 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.61/CrossSec-Y deleted file mode 100644 index ec30471a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.61/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.578219133e-25 -Qext = 1.756616449e-29 -Cabs = 3.240581493e-25 -Qabs = 1.590863651e-29 -Cenh = 3.5782191334E-25 -Crad = 3.3763763996E-26 - -EELS and Cathodoluminescence - -Peels = 5.5892149709E-04 -Pcl = 5.2739345512E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.61/log deleted file mode 100644 index 034290ac..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.61/log +++ /dev/null @@ -1,87 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.61 -grid 5 -lambda 268.9462004850569 -m 1.38 1.37 ' -lambda: 268.9462005 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 1.38+1.37i -Dipoles/lambda: 8.96487 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.88119802 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:4315.943686+3972.043849i -x_0 = E_inc -RE_000 = 7.5825490075E-01 -RE_001 = 8.1270178696E-01 - progress =-0.071806 -RE_002 = 7.0960130885E-01 + progress = 0.126861 -RE_003 = 2.6570926648E-01 + progress = 0.625551 -RE_004 = 2.1631085101E-01 + progress = 0.185912 -RE_005 = 1.1940933328E-01 + progress = 0.447973 -RE_006 = 8.8227936676E-02 + progress = 0.261130 -RE_007 = 8.1592184639E-02 + progress = 0.075211 -RE_008 = 3.0955001812E-02 + progress = 0.620613 -RE_009 = 2.7446654469E-02 + progress = 0.113337 -RE_010 = 1.4750290255E-02 + progress = 0.462583 -RE_011 = 1.2001213436E-02 + progress = 0.186374 -RE_012 = 1.1567747265E-02 + progress = 0.036119 -RE_013 = 7.1706631662E-03 + progress = 0.380116 -RE_014 = 1.5864979161E-03 + progress = 0.778752 -RE_015 = 1.0760936015E-03 + progress = 0.321718 -RE_016 = 7.4375178708E-04 + progress = 0.308841 -RE_017 = 4.0811407085E-04 + progress = 0.451277 -RE_018 = 3.0419546425E-04 + progress = 0.254631 -RE_019 = 1.9070670700E-04 + progress = 0.373078 -RE_020 = 1.2377537883E-04 + progress = 0.350965 -RE_021 = 3.4536938312E-05 + progress = 0.720971 -RE_022 = 2.7354394176E-05 + progress = 0.207967 -RE_023 = 1.5911198996E-05 + progress = 0.418331 -RE_024 = 9.8370073940E-06 + progress = 0.381756 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 24 -Total number of matrix-vector products: 25 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0140 ---Everything below is processor times-- -Total time: 0.0137 - Initialization time: 0.0106 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0084 - make particle: 0.0001 - Internal fields: 0.0024 - one solution: 0.0024 - matvec products: 0.0020 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.74/CrossSec-Y deleted file mode 100644 index ee2d8fb9..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.482986402e-25 -Qext = 1.709864873e-29 -Cabs = 3.166251699e-25 -Qabs = 1.554373728e-29 -Cenh = 3.4829864021E-25 -Crad = 3.1673470308E-26 - -EELS and Cathodoluminescence - -Peels = 5.2912495271E-04 -Pcl = 4.8117395660E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.74/log deleted file mode 100644 index 2ed43016..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.74/log +++ /dev/null @@ -1,89 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.74 -grid 5 -lambda 261.57003886837816 -m 1.35 1.39 ' -lambda: 261.5700389 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 1.35+1.39i -Dipoles/lambda: 8.719 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.934246988 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:4375.665646+4109.776311i -x_0 = E_inc -RE_000 = 7.8374365044E-01 -RE_001 = 8.5636909233E-01 - progress =-0.092665 -RE_002 = 7.8345366075E-01 + progress = 0.085145 -RE_003 = 2.7882106528E-01 + progress = 0.644113 -RE_004 = 2.3509647393E-01 + progress = 0.156820 -RE_005 = 1.3514889445E-01 + progress = 0.425134 -RE_006 = 1.0657577049E-01 + progress = 0.211420 -RE_007 = 9.4081769799E-02 + progress = 0.117231 -RE_008 = 3.4072017059E-02 + progress = 0.637847 -RE_009 = 3.3209567929E-02 + progress = 0.025313 -RE_010 = 2.0400232233E-02 + progress = 0.385712 -RE_011 = 1.9049434991E-02 + progress = 0.066215 -RE_012 = 1.9341974398E-02 - progress =-0.015357 -RE_013 = 1.6866751015E-02 + progress = 0.127972 -RE_014 = 2.2354357107E-03 + progress = 0.867465 -RE_015 = 2.1547686789E-03 + progress = 0.036086 -RE_016 = 1.1226831253E-03 + progress = 0.478977 -RE_017 = 5.6041972521E-04 + progress = 0.500821 -RE_018 = 4.2760400424E-04 + progress = 0.236993 -RE_019 = 3.2863120161E-04 + progress = 0.231459 -RE_020 = 1.3363331483E-04 + progress = 0.593364 -RE_021 = 5.3030933969E-05 + progress = 0.603161 -RE_022 = 4.7020715432E-05 + progress = 0.113334 -RE_023 = 2.8562288058E-05 + progress = 0.392559 -RE_024 = 1.8125040310E-05 + progress = 0.365421 -RE_025 = 1.0002052238E-05 + progress = 0.448164 -RE_026 = 4.4070201528E-06 + progress = 0.559388 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 26 -Total number of matrix-vector products: 27 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0164 ---Everything below is processor times-- -Total time: 0.0161 - Initialization time: 0.0128 - init interaction: 0.0000 - init Dmatrix: 0.0018 - FFT setup: 0.0104 - make particle: 0.0001 - Internal fields: 0.0026 - one solution: 0.0026 - matvec products: 0.0022 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.86/CrossSec-Y deleted file mode 100644 index 372e12fd..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.86/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.36570672e-25 -Qext = 1.652290026e-29 -Cabs = 3.07030346e-25 -Qabs = 1.507270896e-29 -Cenh = 3.3657067197E-25 -Crad = 2.9540326014E-26 - -EELS and Cathodoluminescence - -Peels = 4.9868327845E-04 -Pcl = 4.3768717391E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.86/log deleted file mode 100644 index 3d975847..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.86/log +++ /dev/null @@ -1,89 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.86 -grid 5 -lambda 255.11151939014658 -m 1.33 1.39 ' -lambda: 255.1115194 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 1.33+1.39i -Dipoles/lambda: 8.50372 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 1.983215267 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:4361.901267+4194.749271i -x_0 = E_inc -RE_000 = 7.9724166582E-01 -RE_001 = 8.7731001084E-01 - progress =-0.100432 -RE_002 = 8.3140600396E-01 -+ progress = 0.052324 -RE_003 = 2.8637656557E-01 + progress = 0.655551 -RE_004 = 2.4495759341E-01 + progress = 0.144631 -RE_005 = 1.4726625387E-01 + progress = 0.398809 -RE_006 = 1.2126337518E-01 + progress = 0.176571 -RE_007 = 9.0370530002E-02 + progress = 0.254758 -RE_008 = 3.5979840490E-02 + progress = 0.601863 -RE_009 = 3.5678601075E-02 + progress = 0.008372 -RE_010 = 2.5312082759E-02 + progress = 0.290553 -RE_011 = 2.4220578847E-02 + progress = 0.043122 -RE_012 = 1.9477674464E-02 + progress = 0.195821 -RE_013 = 1.1555825097E-02 + progress = 0.406714 -RE_014 = 2.6785264292E-03 + progress = 0.768210 -RE_015 = 2.9074194181E-03 - progress =-0.085455 -RE_016 = 1.8755957753E-03 + progress = 0.354893 -RE_017 = 6.8302476485E-04 + progress = 0.635836 -RE_018 = 5.4571260303E-04 + progress = 0.201035 -RE_019 = 4.1824748898E-04 + progress = 0.233576 -RE_020 = 1.4019338270E-04 + progress = 0.664808 -RE_021 = 6.9246206331E-05 + progress = 0.506067 -RE_022 = 6.2240435298E-05 + progress = 0.101172 -RE_023 = 4.2305799831E-05 + progress = 0.320284 -RE_024 = 2.3634754316E-05 + progress = 0.441335 -RE_025 = 1.1782107604E-05 + progress = 0.501492 -RE_026 = 5.7803691894E-06 + progress = 0.509394 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 26 -Total number of matrix-vector products: 27 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0159 ---Everything below is processor times-- -Total time: 0.0158 - Initialization time: 0.0123 - init interaction: 0.0000 - init Dmatrix: 0.0016 - FFT setup: 0.0101 - make particle: 0.0001 - Internal fields: 0.0028 - one solution: 0.0028 - matvec products: 0.0024 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.98/CrossSec-Y deleted file mode 100644 index a731e00a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.98/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.252391618e-25 -Qext = 1.596661468e-29 -Cabs = 2.97582228e-25 -Qabs = 1.460888272e-29 -Cenh = 3.2523916185E-25 -Crad = 2.7656933889E-26 - -EELS and Cathodoluminescence - -Peels = 4.7028193434E-04 -Pcl = 3.9990744944E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/4.98/log deleted file mode 100644 index 8f4d55b4..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/4.98/log +++ /dev/null @@ -1,89 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/4.98 -grid 5 -lambda 248.96425386267316 -m 1.31 1.39 ' -lambda: 248.9642539 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 1.31+1.39i -Dipoles/lambda: 8.29881 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 2.032183545 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:4348.05389+4282.220544i -x_0 = E_inc -RE_000 = 8.1121845795E-01 -RE_001 = 8.8337541317E-01 - progress =-0.088949 -RE_002 = 8.7079499486E-01 -+ progress = 0.014241 -RE_003 = 2.9629499900E-01 + progress = 0.659742 -RE_004 = 2.5469721281E-01 + progress = 0.140393 -RE_005 = 1.6178631233E-01 + progress = 0.364790 -RE_006 = 1.3893558434E-01 + progress = 0.141240 -RE_007 = 8.3662164028E-02 + progress = 0.397835 -RE_008 = 4.0020809315E-02 + progress = 0.521638 -RE_009 = 3.7797995574E-02 + progress = 0.055541 -RE_010 = 3.0490788300E-02 + progress = 0.193323 -RE_011 = 3.0891787390E-02 - progress =-0.013151 -RE_012 = 1.6737993498E-02 + progress = 0.458173 -RE_013 = 1.2932190764E-02 + progress = 0.227375 -RE_014 = 3.1781016042E-03 + progress = 0.754249 -RE_015 = 3.4158640895E-03 - progress =-0.074813 -RE_016 = 2.0596833784E-03 + progress = 0.397024 -RE_017 = 8.8310682902E-04 + progress = 0.571241 -RE_018 = 6.0516417147E-04 + progress = 0.314733 -RE_019 = 4.2655534297E-04 + progress = 0.295141 -RE_020 = 1.6396844302E-04 + progress = 0.615599 -RE_021 = 9.0310368158E-05 + progress = 0.449221 -RE_022 = 7.8489793704E-05 + progress = 0.130888 -RE_023 = 5.8132554261E-05 + progress = 0.259362 -RE_024 = 2.8917501307E-05 + progress = 0.502559 -RE_025 = 1.4268015909E-05 + progress = 0.506596 -RE_026 = 7.6908304953E-06 + progress = 0.460974 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 26 -Total number of matrix-vector products: 27 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0165 ---Everything below is processor times-- -Total time: 0.0164 - Initialization time: 0.0130 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0107 - make particle: 0.0001 - Internal fields: 0.0027 - one solution: 0.0027 - matvec products: 0.0023 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/5/5.11/CrossSec-Y deleted file mode 100644 index 36339ad5..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/5.11/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.105308663e-25 -Qext = 1.524455622e-29 -Cabs = 2.848294024e-25 -Qabs = 1.398282203e-29 -Cenh = 3.1053086632E-25 -Crad = 2.5701463948E-26 - -EELS and Cathodoluminescence - -Peels = 4.3759130122E-04 -Pcl = 3.6217775017E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/5/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/5/5.11/log deleted file mode 100644 index d08a4d19..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/5/5.11/log +++ /dev/null @@ -1,89 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/5/5.11 -grid 5 -lambda 242.63052529082435 -m 1.3 1.38 ' -lambda: 242.6305253 -shape: sphere; diameter:150 -box dimensions: 5x5x5 -refractive index: 1.3+1.38i -Dipoles/lambda: 8.08768 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 81 -Volume-equivalent size parameter: 2.085232513 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 10x10x10 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:4296.074711+4319.626645i -x_0 = E_inc -RE_000 = 8.1774661219E-01 -RE_001 = 8.4787979639E-01 - progress =-0.036849 -RE_002 = 8.7770423914E-01 - progress =-0.035175 -RE_003 = 3.0273518611E-01 + progress = 0.655083 -RE_004 = 2.5952980794E-01 + progress = 0.142717 -RE_005 = 1.7614871329E-01 + progress = 0.321278 -RE_006 = 1.5951894049E-01 + progress = 0.094408 -RE_007 = 8.2813068552E-02 + progress = 0.480857 -RE_008 = 4.5902838594E-02 + progress = 0.445705 -RE_009 = 3.9686401438E-02 + progress = 0.135426 -RE_010 = 3.5771878904E-02 + progress = 0.098636 -RE_011 = 3.8280828378E-02 - progress =-0.070137 -RE_012 = 1.2903126207E-02 + progress = 0.662935 -RE_013 = 1.3138934527E-02 - progress =-0.018275 -RE_014 = 3.7797218991E-03 + progress = 0.712327 -RE_015 = 3.1997548605E-03 + progress = 0.153442 -RE_016 = 1.9902463793E-03 + progress = 0.378000 -RE_017 = 9.6418485986E-04 + progress = 0.515545 -RE_018 = 5.8123077155E-04 + progress = 0.397179 -RE_019 = 4.5728690995E-04 + progress = 0.213244 -RE_020 = 1.7473849627E-04 + progress = 0.617880 -RE_021 = 1.1156923535E-04 + progress = 0.361507 -RE_022 = 8.5119114770E-05 + progress = 0.237074 -RE_023 = 7.0108205517E-05 + progress = 0.176352 -RE_024 = 3.3043670551E-05 + progress = 0.528676 -RE_025 = 1.6268410497E-05 + progress = 0.507669 -RE_026 = 9.1928779537E-06 + progress = 0.434925 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 26 -Total number of matrix-vector products: 27 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0161 ---Everything below is processor times-- -Total time: 0.0158 - Initialization time: 0.0125 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0102 - make particle: 0.0001 - Internal fields: 0.0026 - one solution: 0.0026 - matvec products: 0.0022 - incident beam: 0.0001 - init solver: 0.0001 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.0/CrossSec-Y deleted file mode 100644 index 9e1fb92f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.0/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 4.900113206e-25 -Qext = 2.452125484e-29 -Cabs = 1.374855831e-25 -Qabs = 6.880083945e-30 -Cenh = 4.9001132061E-25 -Crad = 3.5252573751E-25 - -EELS and Cathodoluminescence - -Peels = 1.1761688256E-03 -Pcl = 8.4616368080E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.0/log deleted file mode 100644 index 0769ef52..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.0/log +++ /dev/null @@ -1,251 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.0 -grid 6 -lambda 413.2806614120375 -m 0.05 2.28 ' -lambda: 413.2806614 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 0.05+2.28i -Dipoles/lambda: 16.5312 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.212527395 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:7214.00599+248.5400477i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.0972787414E-01 + progress = 0.090272 -RE_002 = 9.3087743263E-01 - progress =-0.023248 -RE_003 = 9.6354004131E-01 - progress =-0.035088 -RE_004 = 1.0005382994E+00 - progress =-0.038398 -RE_005 = 1.0346075024E+00 - progress =-0.034051 -RE_006 = 9.4670573438E-01 -+ progress = 0.084961 -RE_007 = 9.6047094666E-01 - progress =-0.014540 -RE_008 = 6.2761070190E-01 + progress = 0.346559 -RE_009 = 4.7370092797E-01 + progress = 0.245231 -RE_010 = 4.6369069155E-01 + progress = 0.021132 -RE_011 = 4.0310246891E-01 + progress = 0.130665 -RE_012 = 3.8807246881E-01 + progress = 0.037286 -RE_013 = 3.6459842118E-01 + progress = 0.060489 -RE_014 = 3.6262446084E-01 + progress = 0.005414 -RE_015 = 3.2008687839E-01 + progress = 0.117305 -RE_016 = 3.0378669820E-01 + progress = 0.050924 -RE_017 = 3.0367894702E-01 + progress = 0.000355 -RE_018 = 2.9907775125E-01 + progress = 0.015152 -RE_019 = 2.9991918951E-01 - progress =-0.002813 -RE_020 = 3.0377281738E-01 - progress =-0.012849 -RE_021 = 2.9206121578E-01 + progress = 0.038554 -RE_022 = 2.4491638395E-01 + progress = 0.161421 -RE_023 = 2.3291285310E-01 + progress = 0.049011 -RE_024 = 1.8541064234E-01 + progress = 0.203948 -RE_025 = 1.5997302730E-01 + progress = 0.137196 -RE_026 = 1.5147835912E-01 + progress = 0.053101 -RE_027 = 1.4925356962E-01 + progress = 0.014687 -RE_028 = 1.4886140348E-01 + progress = 0.002628 -RE_029 = 1.4910626735E-01 - progress =-0.001645 -RE_030 = 1.5070760004E-01 - progress =-0.010740 -RE_031 = 1.5294052990E-01 - progress =-0.014816 -RE_032 = 1.5426869712E-01 - progress =-0.008684 -RE_033 = 1.5433467909E-01 - progress =-0.000428 -RE_034 = 1.5427136140E-01 -+ progress = 0.000410 -RE_035 = 1.5409785056E-01 -+ progress = 0.001125 -RE_036 = 1.5427302734E-01 - progress =-0.001137 -RE_037 = 1.5419295112E-01 -+ progress = 0.000519 -RE_038 = 1.5436284237E-01 - progress =-0.001102 -RE_039 = 1.5416209731E-01 -+ progress = 0.001300 -RE_040 = 1.5433269880E-01 - progress =-0.001107 -RE_041 = 1.5562503712E-01 - progress =-0.008374 -RE_042 = 1.5558652239E-01 -+ progress = 0.000247 -RE_043 = 1.5563429555E-01 - progress =-0.000307 -RE_044 = 1.5419236552E-01 -+ progress = 0.009265 -RE_045 = 1.5415536220E-01 -+ progress = 0.000240 -RE_046 = 1.5317964003E-01 -+ progress = 0.006329 -RE_047 = 1.5315394103E-01 -+ progress = 0.000168 -RE_048 = 1.5312663634E-01 -+ progress = 0.000178 -RE_049 = 1.5200664649E-01 -+ progress = 0.007314 -RE_050 = 1.4774638888E-01 + progress = 0.028027 -RE_051 = 1.4516397484E-01 + progress = 0.017479 -RE_052 = 1.3759589522E-01 + progress = 0.052135 -RE_053 = 1.3295533015E-01 + progress = 0.033726 -RE_054 = 1.2141095475E-01 + progress = 0.086829 -RE_055 = 1.1569572251E-01 + progress = 0.047073 -RE_056 = 1.0733901344E-01 + progress = 0.072230 -RE_057 = 1.0243145248E-01 + progress = 0.045720 -RE_058 = 8.5481850054E-02 + progress = 0.165473 -RE_059 = 7.5536805107E-02 + progress = 0.116341 -RE_060 = 7.0530702326E-02 + progress = 0.066274 -RE_061 = 6.8266977246E-02 + progress = 0.032096 -RE_062 = 6.7817826182E-02 + progress = 0.006579 -RE_063 = 6.8357890414E-02 - progress =-0.007963 -RE_064 = 6.5177760836E-02 + progress = 0.046522 -RE_065 = 6.3764616509E-02 + progress = 0.021681 -RE_066 = 6.3512192447E-02 + progress = 0.003959 -RE_067 = 6.3767907463E-02 - progress =-0.004026 -RE_068 = 6.3916742350E-02 - progress =-0.002334 -RE_069 = 6.4040288278E-02 - progress =-0.001933 -RE_070 = 6.3795204637E-02 -+ progress = 0.003827 -RE_071 = 6.4059769511E-02 - progress =-0.004147 -RE_072 = 6.0678890742E-02 + progress = 0.052777 -RE_073 = 5.7242493969E-02 + progress = 0.056632 -RE_074 = 5.7382840962E-02 - progress =-0.002452 -RE_075 = 5.3793601215E-02 + progress = 0.062549 -RE_076 = 5.1652772478E-02 + progress = 0.039797 -RE_077 = 5.1340120642E-02 + progress = 0.006053 -RE_078 = 5.1019390507E-02 + progress = 0.006247 -RE_079 = 5.0617737554E-02 + progress = 0.007873 -RE_080 = 4.9015950003E-02 + progress = 0.031645 -RE_081 = 4.8629150158E-02 + progress = 0.007891 -RE_082 = 4.8276941550E-02 + progress = 0.007243 -RE_083 = 4.7507515184E-02 + progress = 0.015938 -RE_084 = 4.7302822918E-02 + progress = 0.004309 -RE_085 = 4.6109357530E-02 + progress = 0.025230 -RE_086 = 4.5723442328E-02 + progress = 0.008370 -RE_087 = 4.5470695687E-02 + progress = 0.005528 -RE_088 = 4.5113660298E-02 + progress = 0.007852 -RE_089 = 4.4813351700E-02 + progress = 0.006657 -RE_090 = 4.3848344919E-02 + progress = 0.021534 -RE_091 = 4.3287456083E-02 + progress = 0.012792 -RE_092 = 4.2648453799E-02 + progress = 0.014762 -RE_093 = 4.2490579880E-02 + progress = 0.003702 -RE_094 = 4.1840717354E-02 + progress = 0.015294 -RE_095 = 4.0439577180E-02 + progress = 0.033487 -RE_096 = 3.9598533772E-02 + progress = 0.020798 -RE_097 = 3.6469130672E-02 + progress = 0.079028 -RE_098 = 3.5411910025E-02 + progress = 0.028989 -RE_099 = 3.4443905245E-02 + progress = 0.027336 -RE_100 = 3.4255938933E-02 + progress = 0.005457 -RE_101 = 3.3523709352E-02 + progress = 0.021375 -RE_102 = 2.8969353126E-02 + progress = 0.135855 -RE_103 = 2.6738419315E-02 + progress = 0.077010 -RE_104 = 2.6510644603E-02 + progress = 0.008519 -RE_105 = 2.6110768684E-02 + progress = 0.015084 -RE_106 = 2.5021146549E-02 + progress = 0.041731 -RE_107 = 2.4962705855E-02 + progress = 0.002336 -RE_108 = 2.4940315232E-02 + progress = 0.000897 -RE_109 = 2.4810819651E-02 + progress = 0.005192 -RE_110 = 2.4158313759E-02 + progress = 0.026299 -RE_111 = 2.3940220193E-02 + progress = 0.009028 -RE_112 = 2.3318567118E-02 + progress = 0.025967 -RE_113 = 2.2356323828E-02 + progress = 0.041265 -RE_114 = 2.2372350950E-02 - progress =-0.000717 -RE_115 = 2.2344673656E-02 + progress = 0.001237 -RE_116 = 2.2108876423E-02 + progress = 0.010553 -RE_117 = 2.1667737515E-02 + progress = 0.019953 -RE_118 = 2.1467916977E-02 + progress = 0.009222 -RE_119 = 2.1107325533E-02 + progress = 0.016797 -RE_120 = 2.0884443815E-02 + progress = 0.010559 -RE_121 = 2.0772544892E-02 + progress = 0.005358 -RE_122 = 2.0380190790E-02 + progress = 0.018888 -RE_123 = 2.0350096263E-02 + progress = 0.001477 -RE_124 = 2.0210934991E-02 + progress = 0.006838 -RE_125 = 2.0137467974E-02 + progress = 0.003635 -RE_126 = 1.9994267797E-02 + progress = 0.007111 -RE_127 = 1.9937894765E-02 + progress = 0.002819 -RE_128 = 1.9639121325E-02 + progress = 0.014985 -RE_129 = 1.9609140646E-02 + progress = 0.001527 -RE_130 = 1.9577682282E-02 + progress = 0.001604 -RE_131 = 1.9438705450E-02 + progress = 0.007099 -RE_132 = 1.9410127662E-02 + progress = 0.001470 -RE_133 = 1.9326108479E-02 + progress = 0.004329 -RE_134 = 1.9067828944E-02 + progress = 0.013364 -RE_135 = 1.8926607456E-02 + progress = 0.007406 -RE_136 = 1.8883925960E-02 + progress = 0.002255 -RE_137 = 1.8838266778E-02 + progress = 0.002418 -RE_138 = 1.8732516062E-02 + progress = 0.005614 -RE_139 = 1.8621118953E-02 + progress = 0.005947 -RE_140 = 1.8553132842E-02 + progress = 0.003651 -RE_141 = 1.8493594004E-02 + progress = 0.003209 -RE_142 = 1.8331596930E-02 + progress = 0.008760 -RE_143 = 1.8169981651E-02 + progress = 0.008816 -RE_144 = 1.7943665662E-02 + progress = 0.012455 -RE_145 = 1.7195559620E-02 + progress = 0.041692 -RE_146 = 1.7177909595E-02 + progress = 0.001026 -RE_147 = 1.6424871384E-02 + progress = 0.043838 -RE_148 = 1.6299007365E-02 + progress = 0.007663 -RE_149 = 1.6204373412E-02 + progress = 0.005806 -RE_150 = 1.6095615843E-02 + progress = 0.006712 -RE_151 = 1.5979871680E-02 + progress = 0.007191 -RE_152 = 1.5869778255E-02 + progress = 0.006890 -RE_153 = 1.5391627777E-02 + progress = 0.030130 -RE_154 = 1.5167148431E-02 + progress = 0.014585 -RE_155 = 1.4973320293E-02 + progress = 0.012779 -RE_156 = 1.3828326457E-02 + progress = 0.076469 -RE_157 = 1.3765036227E-02 + progress = 0.004577 -RE_158 = 1.2902650150E-02 + progress = 0.062650 -RE_159 = 1.2106462998E-02 + progress = 0.061707 -RE_160 = 1.1061247062E-02 + progress = 0.086335 -RE_161 = 1.0882942147E-02 + progress = 0.016120 -RE_162 = 1.0885865370E-02 - progress =-0.000269 -RE_163 = 1.0894616495E-02 - progress =-0.000804 -RE_164 = 1.0895276607E-02 - progress =-0.000061 -RE_165 = 1.0639835559E-02 + progress = 0.023445 -RE_166 = 1.0568773661E-02 + progress = 0.006679 -RE_167 = 1.0259858588E-02 + progress = 0.029229 -RE_168 = 4.4601860934E-03 + progress = 0.565278 -RE_169 = 4.4901601374E-03 - progress =-0.006720 -RE_170 = 3.1690616140E-03 + progress = 0.294221 -RE_171 = 3.0802202567E-03 + progress = 0.028034 -RE_172 = 2.9543536179E-03 + progress = 0.040863 -RE_173 = 2.8155869758E-03 + progress = 0.046970 -RE_174 = 2.7859263619E-03 + progress = 0.010534 -RE_175 = 2.7238332505E-03 + progress = 0.022288 -RE_176 = 2.1190049310E-03 + progress = 0.222050 -RE_177 = 1.4580013448E-03 + progress = 0.311941 -RE_178 = 5.5303697931E-04 + progress = 0.620688 -RE_179 = 5.1016189978E-04 + progress = 0.077527 -RE_180 = 2.0322786539E-04 + progress = 0.601640 -RE_181 = 1.7096320185E-04 + progress = 0.158761 -RE_182 = 1.3354549258E-04 + progress = 0.218864 -RE_183 = 8.2826075500E-05 + progress = 0.379791 -RE_184 = 6.8650141252E-05 + progress = 0.171153 -RE_185 = 4.4353304560E-05 + progress = 0.353923 -RE_186 = 2.6569974709E-05 + progress = 0.400947 -RE_187 = 2.5619194066E-05 + progress = 0.035784 -RE_188 = 7.3790251740E-06 + progress = 0.711973 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 188 -Total number of matrix-vector products: 188 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0439 ---Everything below is processor times-- -Total time: 0.0433 - Initialization time: 0.0131 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0107 - make particle: 0.0001 - Internal fields: 0.0295 - one solution: 0.0295 - matvec products: 0.0268 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0002 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.12/CrossSec-Y deleted file mode 100644 index ee210c7b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.384538721e-24 -Qext = 6.928539276e-29 -Cabs = 5.831967193e-25 -Qabs = 2.918445916e-29 -Cenh = 1.3845387207E-24 -Crad = 8.0134200140E-25 - -EELS and Cathodoluminescence - -Peels = 3.1954742139E-03 -Pcl = 1.8494735205E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.12/log deleted file mode 100644 index 87333a3d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.12/log +++ /dev/null @@ -1,256 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.12 -grid 6 -lambda 397.38525135772835 -m 0.05 2.07 ' -lambda: 397.3852514 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 0.05+2.07i -Dipoles/lambda: 15.8954 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.261028491 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:8593.182867+441.043945i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.4044996017E-01 + progress = 0.059550 -RE_002 = 9.4548344990E-01 - progress =-0.005352 -RE_003 = 9.7318661789E-01 - progress =-0.029301 -RE_004 = 1.0119247973E+00 - progress =-0.039805 -RE_005 = 1.0461415396E+00 - progress =-0.033814 -RE_006 = 1.0282346251E+00 -+ progress = 0.017117 -RE_007 = 1.0397702548E+00 - progress =-0.011219 -RE_008 = 8.1316294677E-01 + progress = 0.217940 -RE_009 = 6.8419692715E-01 + progress = 0.158598 -RE_010 = 6.5233198308E-01 + progress = 0.046573 -RE_011 = 5.6045737563E-01 + progress = 0.140840 -RE_012 = 5.3674682061E-01 + progress = 0.042306 -RE_013 = 5.2504313162E-01 + progress = 0.021805 -RE_014 = 5.2416046263E-01 + progress = 0.001681 -RE_015 = 4.9462816022E-01 + progress = 0.056342 -RE_016 = 4.8953787829E-01 + progress = 0.010291 -RE_017 = 4.9349743609E-01 - progress =-0.008088 -RE_018 = 5.0365543386E-01 - progress =-0.020584 -RE_019 = 5.1623972341E-01 - progress =-0.024986 -RE_020 = 5.2641541376E-01 - progress =-0.019711 -RE_021 = 5.2296382008E-01 -+ progress = 0.006557 -RE_022 = 5.2173854448E-01 -+ progress = 0.002343 -RE_023 = 5.0876831609E-01 -+ progress = 0.024860 -RE_024 = 4.1159924370E-01 + progress = 0.190989 -RE_025 = 3.6694597168E-01 + progress = 0.108487 -RE_026 = 3.6020163087E-01 + progress = 0.018380 -RE_027 = 3.6988062610E-01 - progress =-0.026871 -RE_028 = 3.6290581897E-01 -+ progress = 0.018857 -RE_029 = 3.5543989997E-01 + progress = 0.020573 -RE_030 = 3.5688777212E-01 - progress =-0.004073 -RE_031 = 3.5426424070E-01 + progress = 0.007351 -RE_032 = 3.5407003415E-01 + progress = 0.000548 -RE_033 = 3.3531758431E-01 + progress = 0.052963 -RE_034 = 3.2655950113E-01 + progress = 0.026119 -RE_035 = 3.0623578801E-01 + progress = 0.062236 -RE_036 = 2.9701665547E-01 + progress = 0.030105 -RE_037 = 2.9709468487E-01 - progress =-0.000263 -RE_038 = 2.9768802493E-01 - progress =-0.001997 -RE_039 = 2.9812131633E-01 - progress =-0.001456 -RE_040 = 2.9784368315E-01 -+ progress = 0.000931 -RE_041 = 3.0012176519E-01 - progress =-0.007649 -RE_042 = 3.0104994075E-01 - progress =-0.003093 -RE_043 = 3.0087464307E-01 -+ progress = 0.000582 -RE_044 = 3.0145062404E-01 - progress =-0.001914 -RE_045 = 3.0280779973E-01 - progress =-0.004502 -RE_046 = 3.0374802331E-01 - progress =-0.003105 -RE_047 = 3.0448094690E-01 - progress =-0.002413 -RE_048 = 2.9831535628E-01 -+ progress = 0.020250 -RE_049 = 2.9292900436E-01 + progress = 0.018056 -RE_050 = 2.9153120726E-01 + progress = 0.004772 -RE_051 = 2.8992376640E-01 + progress = 0.005514 -RE_052 = 2.9014556417E-01 - progress =-0.000765 -RE_053 = 2.9052188186E-01 - progress =-0.001297 -RE_054 = 2.8384077989E-01 + progress = 0.022997 -RE_055 = 2.8235544966E-01 + progress = 0.005233 -RE_056 = 2.7702437826E-01 + progress = 0.018881 -RE_057 = 2.7218397496E-01 + progress = 0.017473 -RE_058 = 2.6649569741E-01 + progress = 0.020899 -RE_059 = 2.6432166227E-01 + progress = 0.008158 -RE_060 = 2.6266512516E-01 + progress = 0.006267 -RE_061 = 2.5936761531E-01 + progress = 0.012554 -RE_062 = 2.5783749556E-01 + progress = 0.005899 -RE_063 = 2.5927493390E-01 - progress =-0.005575 -RE_064 = 2.5510847824E-01 + progress = 0.016070 -RE_065 = 2.5118304898E-01 + progress = 0.015387 -RE_066 = 2.4749274861E-01 + progress = 0.014692 -RE_067 = 2.4333387153E-01 + progress = 0.016804 -RE_068 = 2.4159211232E-01 + progress = 0.007158 -RE_069 = 2.4062202883E-01 + progress = 0.004015 -RE_070 = 2.3873554560E-01 + progress = 0.007840 -RE_071 = 2.2852139215E-01 + progress = 0.042784 -RE_072 = 2.0341421492E-01 + progress = 0.109868 -RE_073 = 1.8091443596E-01 + progress = 0.110611 -RE_074 = 1.6638913959E-01 + progress = 0.080288 -RE_075 = 1.5539970942E-01 + progress = 0.066047 -RE_076 = 1.5106855228E-01 + progress = 0.027871 -RE_077 = 1.4966272095E-01 + progress = 0.009306 -RE_078 = 1.4926656914E-01 + progress = 0.002647 -RE_079 = 1.4842424270E-01 + progress = 0.005643 -RE_080 = 1.4727643486E-01 + progress = 0.007733 -RE_081 = 1.4744586070E-01 - progress =-0.001150 -RE_082 = 1.4247249614E-01 + progress = 0.033730 -RE_083 = 1.4103569336E-01 + progress = 0.010085 -RE_084 = 1.4225905104E-01 - progress =-0.008674 -RE_085 = 1.4300831405E-01 - progress =-0.005267 -RE_086 = 1.3318794980E-01 + progress = 0.068670 -RE_087 = 1.1295024772E-01 + progress = 0.151948 -RE_088 = 1.0447450950E-01 + progress = 0.075040 -RE_089 = 8.8450876348E-02 + progress = 0.153374 -RE_090 = 7.5761411266E-02 + progress = 0.143463 -RE_091 = 7.1421015804E-02 + progress = 0.057290 -RE_092 = 6.9364938870E-02 + progress = 0.028788 -RE_093 = 6.9599211415E-02 - progress =-0.003377 -RE_094 = 6.4914309289E-02 + progress = 0.067313 -RE_095 = 6.0636548710E-02 + progress = 0.065899 -RE_096 = 5.8043470254E-02 + progress = 0.042764 -RE_097 = 5.4376256814E-02 + progress = 0.063180 -RE_098 = 4.9741510079E-02 + progress = 0.085235 -RE_099 = 4.9567694737E-02 + progress = 0.003494 -RE_100 = 4.6897425844E-02 + progress = 0.053871 -RE_101 = 4.3742641865E-02 + progress = 0.067270 -RE_102 = 3.9926452590E-02 + progress = 0.087242 -RE_103 = 3.8371046093E-02 + progress = 0.038957 -RE_104 = 3.7848415345E-02 + progress = 0.013620 -RE_105 = 3.6746521865E-02 + progress = 0.029113 -RE_106 = 3.6521550811E-02 + progress = 0.006122 -RE_107 = 3.4352989739E-02 + progress = 0.059378 -RE_108 = 3.2621214367E-02 + progress = 0.050411 -RE_109 = 3.1652048062E-02 + progress = 0.029710 -RE_110 = 3.0679572967E-02 + progress = 0.030724 -RE_111 = 2.9990412000E-02 + progress = 0.022463 -RE_112 = 2.9968917059E-02 + progress = 0.000717 -RE_113 = 2.9983777635E-02 - progress =-0.000496 -RE_114 = 2.9411382231E-02 + progress = 0.019090 -RE_115 = 2.9040444051E-02 + progress = 0.012612 -RE_116 = 2.9225006953E-02 - progress =-0.006355 -RE_117 = 2.9087292389E-02 -+ progress = 0.004712 -RE_118 = 2.9246499979E-02 - progress =-0.005473 -RE_119 = 2.9555476093E-02 - progress =-0.010565 -RE_120 = 2.9676162768E-02 - progress =-0.004083 -RE_121 = 2.9709130356E-02 - progress =-0.001111 -RE_122 = 2.9815875762E-02 - progress =-0.003593 -RE_123 = 2.9932364036E-02 - progress =-0.003907 -RE_124 = 2.9956035563E-02 - progress =-0.000791 -RE_125 = 3.0014511404E-02 - progress =-0.001952 -RE_126 = 3.0117183954E-02 - progress =-0.003421 -RE_127 = 3.0173650176E-02 - progress =-0.001875 -RE_128 = 3.0282347982E-02 - progress =-0.003602 -RE_129 = 3.0408846784E-02 - progress =-0.004177 -RE_130 = 3.0558841328E-02 - progress =-0.004933 -RE_131 = 3.0647335188E-02 - progress =-0.002896 -RE_132 = 3.0432822777E-02 -+ progress = 0.006999 -RE_133 = 3.0190264067E-02 -+ progress = 0.007970 -RE_134 = 3.0141242118E-02 -+ progress = 0.001624 -RE_135 = 3.0126477194E-02 -+ progress = 0.000490 -RE_136 = 3.0102671195E-02 -+ progress = 0.000790 -RE_137 = 3.0098852998E-02 -+ progress = 0.000127 -RE_138 = 3.0105228512E-02 - progress =-0.000212 -RE_139 = 3.0111342477E-02 - progress =-0.000203 -RE_140 = 3.0017746730E-02 -+ progress = 0.003108 -RE_141 = 2.9958260158E-02 -+ progress = 0.001982 -RE_142 = 2.9872921966E-02 -+ progress = 0.002849 -RE_143 = 2.9842784262E-02 -+ progress = 0.001009 -RE_144 = 2.9855400748E-02 - progress =-0.000423 -RE_145 = 2.9833221707E-02 -+ progress = 0.000743 -RE_146 = 2.9592570747E-02 -+ progress = 0.008067 -RE_147 = 2.9263744446E-02 -+ progress = 0.011112 -RE_148 = 2.9132795371E-02 -+ progress = 0.004475 -RE_149 = 2.7807453963E-02 + progress = 0.045493 -RE_150 = 2.7183846802E-02 + progress = 0.022426 -RE_151 = 2.5737501575E-02 + progress = 0.053206 -RE_152 = 2.5345430149E-02 + progress = 0.015233 -RE_153 = 2.3158973860E-02 + progress = 0.086266 -RE_154 = 1.8250228357E-02 + progress = 0.211959 -RE_155 = 1.5227047054E-02 + progress = 0.165652 -RE_156 = 1.4348370197E-02 + progress = 0.057705 -RE_157 = 1.1817707984E-02 + progress = 0.176373 -RE_158 = 1.0778251777E-02 + progress = 0.087958 -RE_159 = 1.0012601501E-02 + progress = 0.071037 -RE_160 = 9.9280096893E-03 + progress = 0.008449 -RE_161 = 9.4885865628E-03 + progress = 0.044261 -RE_162 = 9.4397321966E-03 + progress = 0.005149 -RE_163 = 9.3816565429E-03 + progress = 0.006152 -RE_164 = 9.2242755546E-03 + progress = 0.016775 -RE_165 = 9.1488009937E-03 + progress = 0.008182 -RE_166 = 9.1116066351E-03 + progress = 0.004065 -RE_167 = 8.6321941060E-03 + progress = 0.052616 -RE_168 = 5.1132716236E-03 + progress = 0.407651 -RE_169 = 3.7637499453E-03 + progress = 0.263925 -RE_170 = 2.2455815391E-03 + progress = 0.403366 -RE_171 = 2.1967941128E-03 + progress = 0.021726 -RE_172 = 1.2999494674E-03 + progress = 0.408252 -RE_173 = 1.2356774768E-03 + progress = 0.049442 -RE_174 = 7.0241066443E-04 + progress = 0.431558 -RE_175 = 7.0845536253E-04 - progress =-0.008606 -RE_176 = 3.9910560859E-04 + progress = 0.436654 -RE_177 = 3.2241017053E-04 + progress = 0.192168 -RE_178 = 3.0214455783E-04 + progress = 0.062857 -RE_179 = 2.8326434688E-04 + progress = 0.062487 -RE_180 = 2.7561575489E-04 + progress = 0.027002 -RE_181 = 2.2028672010E-04 + progress = 0.200747 -RE_182 = 1.8597578019E-04 + progress = 0.155756 -RE_183 = 1.7814420163E-04 + progress = 0.042111 -RE_184 = 1.2434099142E-04 + progress = 0.302021 -RE_185 = 1.2736753763E-04 - progress =-0.024341 -RE_186 = 1.2987777064E-04 - progress =-0.019709 -RE_187 = 1.0549281996E-04 + progress = 0.187753 -RE_188 = 7.2829976323E-05 + progress = 0.309621 -RE_189 = 3.0585603119E-05 + progress = 0.580041 -RE_190 = 2.4717890598E-05 + progress = 0.191846 -RE_191 = 2.2694124675E-05 + progress = 0.081875 -RE_192 = 1.3088184908E-05 + progress = 0.423279 -RE_193 = 6.6312766508E-06 + progress = 0.493339 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 193 -Total number of matrix-vector products: 193 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0446 ---Everything below is processor times-- -Total time: 0.0436 - Initialization time: 0.0128 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0105 - make particle: 0.0001 - Internal fields: 0.0300 - one solution: 0.0300 - matvec products: 0.0272 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0002 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.25/CrossSec-Y deleted file mode 100644 index 581dc870..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.25/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.64522479e-24 -Qext = 1.824151448e-28 -Cabs = 2.83906186e-24 -Qabs = 1.420729613e-28 -Cenh = 3.6452247900E-24 -Crad = 8.0616293022E-25 - -EELS and Cathodoluminescence - -Peels = 8.0765476476E-03 -Pcl = 1.7861760777E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.25/log deleted file mode 100644 index ff92d024..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.25/log +++ /dev/null @@ -1,258 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.25 -grid 6 -lambda 381.4898413034192 -m 0.05 1.86 ' -lambda: 381.4898413 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 0.05+1.86i -Dipoles/lambda: 15.2596 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.313571345 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:11287.09336+964.6443516i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.6741842804E-01 + progress = 0.032582 -RE_002 = 9.4897615074E-01 + progress = 0.019063 -RE_003 = 9.7136187502E-01 - progress =-0.023589 -RE_004 = 1.0057968864E+00 - progress =-0.035450 -RE_005 = 1.0351620697E+00 - progress =-0.029196 -RE_006 = 1.0316638057E+00 -+ progress = 0.003379 -RE_007 = 1.0441632552E+00 - progress =-0.012116 -RE_008 = 9.7522429767E-01 -+ progress = 0.066023 -RE_009 = 9.2543112709E-01 + progress = 0.051058 -RE_010 = 8.9575389660E-01 + progress = 0.032069 -RE_011 = 8.2846807838E-01 + progress = 0.075116 -RE_012 = 8.1012091691E-01 + progress = 0.022146 -RE_013 = 7.9989587011E-01 + progress = 0.012622 -RE_014 = 7.9934742856E-01 + progress = 0.000686 -RE_015 = 7.8584677615E-01 + progress = 0.016890 -RE_016 = 7.8533549931E-01 + progress = 0.000651 -RE_017 = 7.6515798092E-01 + progress = 0.025693 -RE_018 = 7.4628432040E-01 + progress = 0.024666 -RE_019 = 7.4275296728E-01 + progress = 0.004732 -RE_020 = 7.3726105648E-01 + progress = 0.007394 -RE_021 = 7.3633492024E-01 + progress = 0.001256 -RE_022 = 7.1518605980E-01 + progress = 0.028722 -RE_023 = 7.1141463313E-01 + progress = 0.005273 -RE_024 = 6.9118569672E-01 + progress = 0.028435 -RE_025 = 6.7920417949E-01 + progress = 0.017335 -RE_026 = 6.7890603170E-01 + progress = 0.000439 -RE_027 = 6.7474040250E-01 + progress = 0.006136 -RE_028 = 6.1819259126E-01 + progress = 0.083807 -RE_029 = 6.0565327272E-01 + progress = 0.020284 -RE_030 = 5.8732372398E-01 + progress = 0.030264 -RE_031 = 5.7896073543E-01 + progress = 0.014239 -RE_032 = 5.8054458905E-01 - progress =-0.002736 -RE_033 = 5.8193969302E-01 - progress =-0.002403 -RE_034 = 5.7906357988E-01 -+ progress = 0.004942 -RE_035 = 5.7418731263E-01 + progress = 0.008421 -RE_036 = 5.7489915518E-01 - progress =-0.001240 -RE_037 = 5.7378152931E-01 + progress = 0.001944 -RE_038 = 5.6538883630E-01 + progress = 0.014627 -RE_039 = 5.4989914643E-01 + progress = 0.027397 -RE_040 = 5.4259333027E-01 + progress = 0.013286 -RE_041 = 5.3577509689E-01 + progress = 0.012566 -RE_042 = 5.3400507113E-01 + progress = 0.003304 -RE_043 = 5.3385127456E-01 + progress = 0.000288 -RE_044 = 5.3248380572E-01 + progress = 0.002562 -RE_045 = 5.3771660349E-01 - progress =-0.009827 -RE_046 = 5.4213578257E-01 - progress =-0.008218 -RE_047 = 5.4853422398E-01 - progress =-0.011802 -RE_048 = 5.4963010790E-01 - progress =-0.001998 -RE_049 = 5.3904070945E-01 -+ progress = 0.019266 -RE_050 = 5.3692116509E-01 -+ progress = 0.003932 -RE_051 = 5.3653064399E-01 -+ progress = 0.000727 -RE_052 = 5.3602637149E-01 -+ progress = 0.000940 -RE_053 = 5.3540716586E-01 -+ progress = 0.001155 -RE_054 = 5.3639593753E-01 - progress =-0.001847 -RE_055 = 5.1454731775E-01 + progress = 0.040732 -RE_056 = 4.9614186163E-01 + progress = 0.035770 -RE_057 = 4.6225766446E-01 + progress = 0.068295 -RE_058 = 4.3820521683E-01 + progress = 0.052033 -RE_059 = 4.2522377660E-01 + progress = 0.029624 -RE_060 = 4.1988336648E-01 + progress = 0.012559 -RE_061 = 4.1774374118E-01 + progress = 0.005096 -RE_062 = 4.1390906456E-01 + progress = 0.009179 -RE_063 = 4.1209732903E-01 + progress = 0.004377 -RE_064 = 3.9853907557E-01 + progress = 0.032901 -RE_065 = 3.9414646274E-01 + progress = 0.011022 -RE_066 = 3.9196840177E-01 + progress = 0.005526 -RE_067 = 3.8117222679E-01 + progress = 0.027543 -RE_068 = 3.7975224830E-01 + progress = 0.003725 -RE_069 = 3.7441994403E-01 + progress = 0.014042 -RE_070 = 3.7304350046E-01 + progress = 0.003676 -RE_071 = 3.6534017557E-01 + progress = 0.020650 -RE_072 = 3.2769523094E-01 + progress = 0.103041 -RE_073 = 3.2226432976E-01 + progress = 0.016573 -RE_074 = 3.2014444738E-01 + progress = 0.006578 -RE_075 = 3.2078346708E-01 - progress =-0.001996 -RE_076 = 3.1861179534E-01 + progress = 0.006770 -RE_077 = 3.0587239193E-01 + progress = 0.039984 -RE_078 = 3.0520630623E-01 + progress = 0.002178 -RE_079 = 3.0296107191E-01 + progress = 0.007356 -RE_080 = 2.8611793774E-01 + progress = 0.055595 -RE_081 = 2.5351420896E-01 + progress = 0.113952 -RE_082 = 2.3956386989E-01 + progress = 0.055028 -RE_083 = 2.2741508194E-01 + progress = 0.050712 -RE_084 = 2.2702100638E-01 + progress = 0.001733 -RE_085 = 2.2481033831E-01 + progress = 0.009738 -RE_086 = 2.2476847605E-01 + progress = 0.000186 -RE_087 = 2.1650739638E-01 + progress = 0.036754 -RE_088 = 2.1165593392E-01 + progress = 0.022408 -RE_089 = 2.0514263158E-01 + progress = 0.030773 -RE_090 = 1.9969134895E-01 + progress = 0.026573 -RE_091 = 1.9694560381E-01 + progress = 0.013750 -RE_092 = 1.9779878332E-01 - progress =-0.004332 -RE_093 = 1.9856268946E-01 - progress =-0.003862 -RE_094 = 1.9807676013E-01 -+ progress = 0.002447 -RE_095 = 1.9796378359E-01 -+ progress = 0.000570 -RE_096 = 1.9796494887E-01 - progress =-0.000006 -RE_097 = 1.9671691425E-01 + progress = 0.006304 -RE_098 = 1.9056668752E-01 + progress = 0.031264 -RE_099 = 1.8454563168E-01 + progress = 0.031596 -RE_100 = 1.8125566019E-01 + progress = 0.017827 -RE_101 = 1.7400697422E-01 + progress = 0.039992 -RE_102 = 1.6989314473E-01 + progress = 0.023642 -RE_103 = 1.6889124679E-01 + progress = 0.005897 -RE_104 = 1.5711254252E-01 + progress = 0.069741 -RE_105 = 1.5557046339E-01 + progress = 0.009815 -RE_106 = 1.5478608716E-01 + progress = 0.005042 -RE_107 = 1.4554301004E-01 + progress = 0.059715 -RE_108 = 1.4749149026E-01 - progress =-0.013388 -RE_109 = 1.5231348622E-01 - progress =-0.032693 -RE_110 = 1.4921216377E-01 -+ progress = 0.020361 -RE_111 = 1.4512806983E-01 + progress = 0.027371 -RE_112 = 1.4489962699E-01 + progress = 0.001574 -RE_113 = 1.4585856441E-01 - progress =-0.006618 -RE_114 = 1.4756949402E-01 - progress =-0.011730 -RE_115 = 1.4740186880E-01 -+ progress = 0.001136 -RE_116 = 1.4746328015E-01 - progress =-0.000417 -RE_117 = 1.5009623132E-01 - progress =-0.017855 -RE_118 = 1.5061398285E-01 - progress =-0.003449 -RE_119 = 1.4656760331E-01 -+ progress = 0.026866 -RE_120 = 1.4426448464E-01 + progress = 0.015714 -RE_121 = 1.4048714569E-01 + progress = 0.026183 -RE_122 = 1.3745795025E-01 + progress = 0.021562 -RE_123 = 1.3464203550E-01 + progress = 0.020486 -RE_124 = 1.3203461910E-01 + progress = 0.019366 -RE_125 = 1.3167751172E-01 + progress = 0.002705 -RE_126 = 1.3178797255E-01 - progress =-0.000839 -RE_127 = 1.3013431817E-01 + progress = 0.012548 -RE_128 = 1.2970150049E-01 + progress = 0.003326 -RE_129 = 1.2821092938E-01 + progress = 0.011492 -RE_130 = 1.2720398959E-01 + progress = 0.007854 -RE_131 = 1.1757515526E-01 + progress = 0.075696 -RE_132 = 9.8868162407E-02 + progress = 0.159107 -RE_133 = 9.6265788789E-02 + progress = 0.026322 -RE_134 = 9.5478659001E-02 + progress = 0.008177 -RE_135 = 9.5977011028E-02 - progress =-0.005220 -RE_136 = 9.2400320551E-02 + progress = 0.037266 -RE_137 = 9.0337294991E-02 + progress = 0.022327 -RE_138 = 8.8477706826E-02 + progress = 0.020585 -RE_139 = 8.7695923337E-02 + progress = 0.008836 -RE_140 = 8.4727383133E-02 + progress = 0.033850 -RE_141 = 8.0870639039E-02 + progress = 0.045519 -RE_142 = 7.5423187204E-02 + progress = 0.067360 -RE_143 = 7.1206811788E-02 + progress = 0.055903 -RE_144 = 6.9924063231E-02 + progress = 0.018014 -RE_145 = 6.9113869152E-02 + progress = 0.011587 -RE_146 = 6.7448057515E-02 + progress = 0.024102 -RE_147 = 6.7121624906E-02 + progress = 0.004840 -RE_148 = 6.4761697356E-02 + progress = 0.035159 -RE_149 = 6.3979189503E-02 + progress = 0.012083 -RE_150 = 6.3557402454E-02 + progress = 0.006593 -RE_151 = 6.3603624370E-02 - progress =-0.000727 -RE_152 = 6.3667578839E-02 - progress =-0.001006 -RE_153 = 6.3730759803E-02 - progress =-0.000992 -RE_154 = 6.3880991458E-02 - progress =-0.002357 -RE_155 = 3.6440772168E-02 + progress = 0.429552 -RE_156 = 2.1840142966E-02 + progress = 0.400667 -RE_157 = 1.5763081754E-02 + progress = 0.278252 -RE_158 = 1.5633238197E-02 + progress = 0.008237 -RE_159 = 1.6012500988E-02 - progress =-0.024260 -RE_160 = 1.6480681736E-02 - progress =-0.029238 -RE_161 = 1.7199823294E-02 - progress =-0.043635 -RE_162 = 1.7655570052E-02 - progress =-0.026497 -RE_163 = 1.8082929075E-02 - progress =-0.024205 -RE_164 = 1.8049706019E-02 -+ progress = 0.001837 -RE_165 = 1.7623207607E-02 -+ progress = 0.023629 -RE_166 = 1.7401542851E-02 -+ progress = 0.012578 -RE_167 = 1.6809744814E-02 -+ progress = 0.034008 -RE_168 = 1.2478335818E-02 + progress = 0.257673 -RE_169 = 1.1795147276E-02 + progress = 0.054750 -RE_170 = 1.0649120885E-02 + progress = 0.097161 -RE_171 = 5.6592721421E-03 + progress = 0.468569 -RE_172 = 5.4128021155E-03 + progress = 0.043552 -RE_173 = 4.3848300627E-03 + progress = 0.189915 -RE_174 = 2.8510255598E-03 + progress = 0.349798 -RE_175 = 2.1593314533E-03 + progress = 0.242612 -RE_176 = 2.1868250259E-03 - progress =-0.012732 -RE_177 = 2.1963004148E-03 - progress =-0.004333 -RE_178 = 1.8329762786E-03 + progress = 0.165426 -RE_179 = 1.4801152918E-03 + progress = 0.192507 -RE_180 = 6.9186713224E-04 + progress = 0.532559 -RE_181 = 4.7824610694E-04 + progress = 0.308760 -RE_182 = 5.0208076396E-04 - progress =-0.049838 -RE_183 = 5.1060718277E-04 - progress =-0.016982 -RE_184 = 5.0255869946E-04 -+ progress = 0.015763 -RE_185 = 5.0649634238E-04 - progress =-0.007835 -RE_186 = 5.0270922625E-04 -+ progress = 0.007477 -RE_187 = 4.6909086643E-04 + progress = 0.066874 -RE_188 = 4.6604942358E-04 + progress = 0.006484 -RE_189 = 3.4822295360E-04 + progress = 0.252820 -RE_190 = 3.3698101768E-04 + progress = 0.032284 -RE_191 = 1.5733682333E-04 + progress = 0.533099 -RE_192 = 9.5838963265E-05 + progress = 0.390868 -RE_193 = 5.3739152468E-05 + progress = 0.439277 -RE_194 = 1.3305155504E-05 + progress = 0.752412 -RE_195 = 6.1515163999E-06 + progress = 0.537659 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 195 -Total number of matrix-vector products: 195 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0447 ---Everything below is processor times-- -Total time: 0.0430 - Initialization time: 0.0127 - init interaction: 0.0000 - init Dmatrix: 0.0018 - FFT setup: 0.0103 - make particle: 0.0001 - Internal fields: 0.0296 - one solution: 0.0296 - matvec products: 0.0267 - incident beam: 0.0002 - init solver: 0.0002 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.37/CrossSec-Y deleted file mode 100644 index 31339450..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.37/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.570509817e-24 -Qext = 7.859179949e-29 -Cabs = 1.137613105e-24 -Qabs = 5.692868649e-29 -Cenh = 1.5705098173E-24 -Crad = 4.3289671257E-25 - -EELS and Cathodoluminescence - -Peels = 3.3557960620E-03 -Pcl = 9.2499458919E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.37/log deleted file mode 100644 index 35e254c8..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.37/log +++ /dev/null @@ -1,239 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.37 -grid 6 -lambda 367.9056333044844 -m 0.07 1.66 ' -lambda: 367.9056333 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 0.07+1.66i -Dipoles/lambda: 14.7162 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.36207244 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:17333.35231+4211.234842i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.8615042479E-01 + progress = 0.013850 -RE_002 = 9.4254522707E-01 + progress = 0.044218 -RE_003 = 9.6357441312E-01 - progress =-0.022311 -RE_004 = 9.9247648684E-01 - progress =-0.029995 -RE_005 = 1.0029388656E+00 - progress =-0.010542 -RE_006 = 9.7663617816E-01 -+ progress = 0.026226 -RE_007 = 9.7270944700E-01 -+ progress = 0.004021 -RE_008 = 8.3736684712E-01 + progress = 0.139140 -RE_009 = 7.9113350073E-01 + progress = 0.055213 -RE_010 = 7.3095292068E-01 + progress = 0.076069 -RE_011 = 6.5701205681E-01 + progress = 0.101157 -RE_012 = 6.4913692400E-01 + progress = 0.011986 -RE_013 = 6.0884059811E-01 + progress = 0.062077 -RE_014 = 6.0764296537E-01 + progress = 0.001967 -RE_015 = 5.9083469733E-01 + progress = 0.027661 -RE_016 = 5.7307301578E-01 + progress = 0.030062 -RE_017 = 5.4981197408E-01 + progress = 0.040590 -RE_018 = 5.2920008746E-01 + progress = 0.037489 -RE_019 = 5.1438263057E-01 + progress = 0.028000 -RE_020 = 5.0166418658E-01 + progress = 0.024726 -RE_021 = 4.9821404691E-01 + progress = 0.006877 -RE_022 = 4.6357902151E-01 + progress = 0.069518 -RE_023 = 4.6356928690E-01 + progress = 0.000021 -RE_024 = 4.6034757363E-01 + progress = 0.006950 -RE_025 = 4.5755864056E-01 + progress = 0.006058 -RE_026 = 4.5901595343E-01 - progress =-0.003185 -RE_027 = 4.5350023488E-01 + progress = 0.012016 -RE_028 = 4.3306378290E-01 + progress = 0.045064 -RE_029 = 4.3333520445E-01 - progress =-0.000627 -RE_030 = 4.2888471020E-01 + progress = 0.010270 -RE_031 = 4.3223577991E-01 - progress =-0.007813 -RE_032 = 4.1631822205E-01 + progress = 0.036826 -RE_033 = 4.0759905995E-01 + progress = 0.020944 -RE_034 = 4.0500311641E-01 + progress = 0.006369 -RE_035 = 3.6374538842E-01 + progress = 0.101870 -RE_036 = 3.6390851724E-01 - progress =-0.000448 -RE_037 = 3.2102695376E-01 + progress = 0.117836 -RE_038 = 2.8989324824E-01 + progress = 0.096982 -RE_039 = 2.9284110072E-01 - progress =-0.010169 -RE_040 = 2.9532291830E-01 - progress =-0.008475 -RE_041 = 2.9830408137E-01 - progress =-0.010095 -RE_042 = 3.0285481500E-01 - progress =-0.015255 -RE_043 = 3.0897395338E-01 - progress =-0.020205 -RE_044 = 3.1599687319E-01 - progress =-0.022730 -RE_045 = 3.2342231072E-01 - progress =-0.023498 -RE_046 = 3.2801875515E-01 - progress =-0.014212 -RE_047 = 3.3657178477E-01 - progress =-0.026075 -RE_048 = 3.4584577883E-01 - progress =-0.027554 -RE_049 = 3.4202660689E-01 -+ progress = 0.011043 -RE_050 = 3.4159151700E-01 -+ progress = 0.001272 -RE_051 = 3.1815160982E-01 -+ progress = 0.068620 -RE_052 = 2.8954196647E-01 + progress = 0.089925 -RE_053 = 2.6941938064E-01 + progress = 0.069498 -RE_054 = 2.6050527787E-01 + progress = 0.033086 -RE_055 = 2.3719339612E-01 + progress = 0.089487 -RE_056 = 2.3176624587E-01 + progress = 0.022881 -RE_057 = 1.9109454802E-01 + progress = 0.175486 -RE_058 = 1.9349494357E-01 - progress =-0.012561 -RE_059 = 1.9812888413E-01 - progress =-0.023949 -RE_060 = 1.9571951381E-01 -+ progress = 0.012161 -RE_061 = 1.9244455074E-01 -+ progress = 0.016733 -RE_062 = 1.9730780483E-01 - progress =-0.025271 -RE_063 = 2.0489586426E-01 - progress =-0.038458 -RE_064 = 2.0170459539E-01 -+ progress = 0.015575 -RE_065 = 1.9724462125E-01 -+ progress = 0.022111 -RE_066 = 1.9230953397E-01 -+ progress = 0.025020 -RE_067 = 1.7442624428E-01 + progress = 0.092992 -RE_068 = 1.6774276256E-01 + progress = 0.038317 -RE_069 = 1.5664091175E-01 + progress = 0.066184 -RE_070 = 1.5455239183E-01 + progress = 0.013333 -RE_071 = 1.4162959401E-01 + progress = 0.083614 -RE_072 = 1.4302120574E-01 - progress =-0.009826 -RE_073 = 1.1891106408E-01 + progress = 0.168577 -RE_074 = 9.3978015633E-02 + progress = 0.209678 -RE_075 = 9.1749194668E-02 + progress = 0.023716 -RE_076 = 9.0256029892E-02 + progress = 0.016274 -RE_077 = 7.2965763016E-02 + progress = 0.191569 -RE_078 = 7.7313925720E-02 - progress =-0.059592 -RE_079 = 7.8347867468E-02 - progress =-0.013373 -RE_080 = 7.0008479374E-02 + progress = 0.106441 -RE_081 = 6.6553868689E-02 + progress = 0.049346 -RE_082 = 6.2553115029E-02 + progress = 0.060113 -RE_083 = 5.9568317076E-02 + progress = 0.047716 -RE_084 = 5.3954006485E-02 + progress = 0.094250 -RE_085 = 4.9373156993E-02 + progress = 0.084903 -RE_086 = 4.0468129049E-02 + progress = 0.180362 -RE_087 = 3.7966648941E-02 + progress = 0.061814 -RE_088 = 3.5697639195E-02 + progress = 0.059763 -RE_089 = 3.5348335703E-02 + progress = 0.009785 -RE_090 = 3.2199437906E-02 + progress = 0.089082 -RE_091 = 3.0955650652E-02 + progress = 0.038628 -RE_092 = 2.5670198136E-02 + progress = 0.170743 -RE_093 = 2.5411666089E-02 + progress = 0.010071 -RE_094 = 2.5479676899E-02 - progress =-0.002676 -RE_095 = 2.5756799724E-02 - progress =-0.010876 -RE_096 = 2.5374352219E-02 + progress = 0.014848 -RE_097 = 2.2231113200E-02 + progress = 0.123875 -RE_098 = 1.8091444366E-02 + progress = 0.186211 -RE_099 = 1.7100218614E-02 + progress = 0.054790 -RE_100 = 1.7434926260E-02 - progress =-0.019573 -RE_101 = 1.7676748176E-02 - progress =-0.013870 -RE_102 = 1.6902538671E-02 + progress = 0.043798 -RE_103 = 1.6478924327E-02 + progress = 0.025062 -RE_104 = 1.4773834082E-02 + progress = 0.103471 -RE_105 = 1.4968871816E-02 - progress =-0.013202 -RE_106 = 1.4574085595E-02 + progress = 0.026374 -RE_107 = 1.4431800306E-02 + progress = 0.009763 -RE_108 = 1.4632527009E-02 - progress =-0.013909 -RE_109 = 1.4838447154E-02 - progress =-0.014073 -RE_110 = 1.4837989678E-02 -+ progress = 0.000031 -RE_111 = 1.4858305311E-02 - progress =-0.001369 -RE_112 = 1.4273538432E-02 + progress = 0.039356 -RE_113 = 1.3588855035E-02 + progress = 0.047969 -RE_114 = 1.3495266595E-02 + progress = 0.006887 -RE_115 = 1.3191704112E-02 + progress = 0.022494 -RE_116 = 1.0978267127E-02 + progress = 0.167790 -RE_117 = 1.0880946953E-02 + progress = 0.008865 -RE_118 = 1.1120793033E-02 - progress =-0.022043 -RE_119 = 1.0889168613E-02 -+ progress = 0.020828 -RE_120 = 9.2800333062E-03 + progress = 0.147774 -RE_121 = 8.9521249196E-03 + progress = 0.035335 -RE_122 = 8.0328631724E-03 + progress = 0.102686 -RE_123 = 7.7645045402E-03 + progress = 0.033408 -RE_124 = 6.8457387600E-03 + progress = 0.118329 -RE_125 = 6.8199778643E-03 + progress = 0.003763 -RE_126 = 6.0501580588E-03 + progress = 0.112877 -RE_127 = 4.7782038106E-03 + progress = 0.210235 -RE_128 = 4.8128686503E-03 - progress =-0.007255 -RE_129 = 4.8448083792E-03 - progress =-0.006636 -RE_130 = 4.8192458627E-03 -+ progress = 0.005276 -RE_131 = 4.7452019525E-03 + progress = 0.015364 -RE_132 = 4.5240379971E-03 + progress = 0.046608 -RE_133 = 4.4130608363E-03 + progress = 0.024531 -RE_134 = 4.4398806602E-03 - progress =-0.006077 -RE_135 = 4.5612940779E-03 - progress =-0.027346 -RE_136 = 4.6791141288E-03 - progress =-0.025830 -RE_137 = 4.6920008282E-03 - progress =-0.002754 -RE_138 = 4.4028042995E-03 + progress = 0.061636 -RE_139 = 4.3468985511E-03 + progress = 0.012698 -RE_140 = 4.1423313907E-03 + progress = 0.047060 -RE_141 = 3.9377304525E-03 + progress = 0.049393 -RE_142 = 3.9658040512E-03 - progress =-0.007129 -RE_143 = 4.0309316768E-03 - progress =-0.016422 -RE_144 = 3.4389560270E-03 + progress = 0.146858 -RE_145 = 3.2381045665E-03 + progress = 0.058405 -RE_146 = 2.8620562222E-03 + progress = 0.116132 -RE_147 = 2.4358231826E-03 + progress = 0.148925 -RE_148 = 2.2686665540E-03 + progress = 0.068624 -RE_149 = 1.8093636839E-03 + progress = 0.202455 -RE_150 = 1.6305882061E-03 + progress = 0.098806 -RE_151 = 9.3688324303E-04 + progress = 0.425432 -RE_152 = 7.8925401991E-04 + progress = 0.157575 -RE_153 = 6.5742509936E-04 + progress = 0.167030 -RE_154 = 4.0745573897E-04 + progress = 0.380225 -RE_155 = 3.4811955476E-04 + progress = 0.145626 -RE_156 = 3.2836083678E-04 + progress = 0.056758 -RE_157 = 3.0268902431E-04 + progress = 0.078182 -RE_158 = 3.0375977284E-04 - progress =-0.003537 -RE_159 = 2.6664937852E-04 + progress = 0.122170 -RE_160 = 2.2896332769E-04 + progress = 0.141332 -RE_161 = 2.1610210452E-04 + progress = 0.056172 -RE_162 = 2.1400082545E-04 + progress = 0.009724 -RE_163 = 2.1882888390E-04 - progress =-0.022561 -RE_164 = 2.1550753829E-04 -+ progress = 0.015178 -RE_165 = 2.0559607622E-04 + progress = 0.045991 -RE_166 = 1.7539743816E-04 + progress = 0.146883 -RE_167 = 1.7453993817E-04 + progress = 0.004889 -RE_168 = 1.4990683420E-04 + progress = 0.141132 -RE_169 = 7.7848110714E-05 + progress = 0.480690 -RE_170 = 6.7148666372E-05 + progress = 0.137440 -RE_171 = 5.2588972444E-05 + progress = 0.216828 -RE_172 = 2.4241313436E-05 + progress = 0.539042 -RE_173 = 1.8983741631E-05 + progress = 0.216885 -RE_174 = 1.5910413595E-05 + progress = 0.161893 -RE_175 = 1.3670071295E-05 + progress = 0.140810 -RE_176 = 3.0673543500E-06 + progress = 0.775615 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 176 -Total number of matrix-vector products: 176 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0432 ---Everything below is processor times-- -Total time: 0.0426 - Initialization time: 0.0127 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0104 - make particle: 0.0001 - Internal fields: 0.0291 - one solution: 0.0291 - matvec products: 0.0259 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0002 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.5/CrossSec-Y deleted file mode 100644 index e192d8fd..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.5/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 8.994469652e-25 -Qext = 4.501032388e-29 -Cabs = 7.330112832e-25 -Qabs = 3.668151269e-29 -Cenh = 8.9944696520E-25 -Crad = 1.6643568196E-25 - -EELS and Cathodoluminescence - -Peels = 1.8505137731E-03 -Pcl = 3.4242321529E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.5/log deleted file mode 100644 index 7a1dcf9e..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.5/log +++ /dev/null @@ -1,223 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.5 -grid 6 -lambda 354.24056692460357 -m 0.1 1.42 ' -lambda: 354.2405669 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 0.1+1.42i -Dipoles/lambda: 14.1696 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.414615294 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:4617.708507+39383.45719i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.9831066143E-01 + progress = 0.001689 -RE_002 = 9.3684465034E-01 + progress = 0.061570 -RE_003 = 9.6345277778E-01 - progress =-0.028402 -RE_004 = 9.9207413136E-01 - progress =-0.029707 -RE_005 = 9.2790332748E-01 + progress = 0.064683 -RE_006 = 8.9813694792E-01 + progress = 0.032079 -RE_007 = 8.2322271255E-01 + progress = 0.083411 -RE_008 = 6.1838181635E-01 + progress = 0.248828 -RE_009 = 6.1313899009E-01 + progress = 0.008478 -RE_010 = 4.8217266483E-01 + progress = 0.213600 -RE_011 = 4.5692829490E-01 + progress = 0.052355 -RE_012 = 4.4444576547E-01 + progress = 0.027318 -RE_013 = 4.0482111986E-01 + progress = 0.089155 -RE_014 = 4.0259961244E-01 + progress = 0.005488 -RE_015 = 3.7135774131E-01 + progress = 0.077600 -RE_016 = 3.6775104057E-01 + progress = 0.009712 -RE_017 = 3.3138726121E-01 + progress = 0.098882 -RE_018 = 3.2582324106E-01 + progress = 0.016790 -RE_019 = 3.1501270469E-01 + progress = 0.033179 -RE_020 = 3.0139740504E-01 + progress = 0.043221 -RE_021 = 2.9837213116E-01 + progress = 0.010037 -RE_022 = 2.8057319293E-01 + progress = 0.059653 -RE_023 = 2.8194474786E-01 - progress =-0.004888 -RE_024 = 2.7875715487E-01 + progress = 0.011306 -RE_025 = 2.8355702878E-01 - progress =-0.017219 -RE_026 = 2.8249395559E-01 -+ progress = 0.003749 -RE_027 = 2.8309889772E-01 - progress =-0.002141 -RE_028 = 2.8308608916E-01 -+ progress = 0.000045 -RE_029 = 2.8754309002E-01 - progress =-0.015744 -RE_030 = 2.7581010918E-01 + progress = 0.040804 -RE_031 = 2.7712847768E-01 - progress =-0.004780 -RE_032 = 2.7376939765E-01 + progress = 0.012121 -RE_033 = 2.7865672587E-01 - progress =-0.017852 -RE_034 = 2.6938044616E-01 + progress = 0.033289 -RE_035 = 2.1977601646E-01 + progress = 0.184143 -RE_036 = 2.1613076993E-01 + progress = 0.016586 -RE_037 = 1.7780592089E-01 + progress = 0.177323 -RE_038 = 1.7821899315E-01 - progress =-0.002323 -RE_039 = 1.7668545021E-01 + progress = 0.008605 -RE_040 = 1.7430439476E-01 + progress = 0.013476 -RE_041 = 1.6374252765E-01 + progress = 0.060594 -RE_042 = 1.5550372755E-01 + progress = 0.050316 -RE_043 = 1.4910537734E-01 + progress = 0.041146 -RE_044 = 1.4522196105E-01 + progress = 0.026045 -RE_045 = 1.3944890497E-01 + progress = 0.039753 -RE_046 = 1.2041282037E-01 + progress = 0.136509 -RE_047 = 1.0845597784E-01 + progress = 0.099299 -RE_048 = 1.0394318827E-01 + progress = 0.041609 -RE_049 = 9.9508440226E-02 + progress = 0.042665 -RE_050 = 8.4141057136E-02 + progress = 0.154433 -RE_051 = 5.7044648146E-02 + progress = 0.322036 -RE_052 = 5.6759524011E-02 + progress = 0.004998 -RE_053 = 5.8903191828E-02 - progress =-0.037768 -RE_054 = 5.6825981840E-02 -+ progress = 0.035265 -RE_055 = 5.0767704396E-02 + progress = 0.106611 -RE_056 = 4.5771146987E-02 + progress = 0.098420 -RE_057 = 3.6452997485E-02 + progress = 0.203581 -RE_058 = 3.6580374400E-02 - progress =-0.003494 -RE_059 = 3.7028017680E-02 - progress =-0.012237 -RE_060 = 2.9613219270E-02 + progress = 0.200248 -RE_061 = 2.5964596534E-02 + progress = 0.123209 -RE_062 = 2.2862027603E-02 + progress = 0.119492 -RE_063 = 2.1772461996E-02 + progress = 0.047658 -RE_064 = 2.1597215435E-02 + progress = 0.008049 -RE_065 = 2.1648799068E-02 - progress =-0.002388 -RE_066 = 2.1877055557E-02 - progress =-0.010544 -RE_067 = 2.1829505566E-02 -+ progress = 0.002174 -RE_068 = 2.1546487146E-02 + progress = 0.012965 -RE_069 = 2.1417775574E-02 + progress = 0.005974 -RE_070 = 2.1384904781E-02 + progress = 0.001535 -RE_071 = 2.0611334488E-02 + progress = 0.036174 -RE_072 = 2.0425455896E-02 + progress = 0.009018 -RE_073 = 2.0143399175E-02 + progress = 0.013809 -RE_074 = 1.9165044920E-02 + progress = 0.048569 -RE_075 = 1.8602387472E-02 + progress = 0.029359 -RE_076 = 1.7314684430E-02 + progress = 0.069222 -RE_077 = 1.5871489940E-02 + progress = 0.083351 -RE_078 = 1.4412875019E-02 + progress = 0.091902 -RE_079 = 1.3246740026E-02 + progress = 0.080909 -RE_080 = 1.1502313752E-02 + progress = 0.131687 -RE_081 = 8.7303611405E-03 + progress = 0.240991 -RE_082 = 8.2399473266E-03 + progress = 0.056173 -RE_083 = 7.6922832702E-03 + progress = 0.066465 -RE_084 = 5.7250780844E-03 + progress = 0.255737 -RE_085 = 5.1466955326E-03 + progress = 0.101026 -RE_086 = 4.9283991318E-03 + progress = 0.042415 -RE_087 = 4.9486423485E-03 - progress =-0.004107 -RE_088 = 5.0107934744E-03 - progress =-0.012559 -RE_089 = 5.0713862487E-03 - progress =-0.012092 -RE_090 = 5.1426428037E-03 - progress =-0.014051 -RE_091 = 4.2462140449E-03 + progress = 0.174313 -RE_092 = 3.4022630965E-03 + progress = 0.198754 -RE_093 = 3.2659754915E-03 + progress = 0.040058 -RE_094 = 2.7883992993E-03 + progress = 0.146228 -RE_095 = 2.6628080120E-03 + progress = 0.045041 -RE_096 = 2.4033319168E-03 + progress = 0.097445 -RE_097 = 2.0642092146E-03 + progress = 0.141105 -RE_098 = 2.0090136802E-03 + progress = 0.026739 -RE_099 = 2.0175209905E-03 - progress =-0.004235 -RE_100 = 1.9475205859E-03 + progress = 0.034696 -RE_101 = 1.9562201903E-03 - progress =-0.004467 -RE_102 = 1.7770403653E-03 + progress = 0.091595 -RE_103 = 1.6888034087E-03 + progress = 0.049654 -RE_104 = 1.6362573488E-03 + progress = 0.031114 -RE_105 = 1.3643065265E-03 + progress = 0.166203 -RE_106 = 1.2682841951E-03 + progress = 0.070382 -RE_107 = 1.2718479752E-03 - progress =-0.002810 -RE_108 = 1.2251575510E-03 + progress = 0.036711 -RE_109 = 1.1490489515E-03 + progress = 0.062121 -RE_110 = 1.0708134417E-03 + progress = 0.068087 -RE_111 = 1.0522764075E-03 + progress = 0.017311 -RE_112 = 1.0244977492E-03 + progress = 0.026399 -RE_113 = 9.7278059531E-04 + progress = 0.050480 -RE_114 = 9.2055100655E-04 + progress = 0.053691 -RE_115 = 8.8817089469E-04 + progress = 0.035175 -RE_116 = 8.4776881812E-04 + progress = 0.045489 -RE_117 = 8.3879593215E-04 + progress = 0.010584 -RE_118 = 7.8077301479E-04 + progress = 0.069174 -RE_119 = 7.2510790746E-04 + progress = 0.071295 -RE_120 = 5.9890913288E-04 + progress = 0.174041 -RE_121 = 5.9967139689E-04 - progress =-0.001273 -RE_122 = 5.7787800184E-04 + progress = 0.036342 -RE_123 = 5.0197507653E-04 + progress = 0.131348 -RE_124 = 4.9151933700E-04 + progress = 0.020829 -RE_125 = 4.0297060978E-04 + progress = 0.180153 -RE_126 = 3.9179022207E-04 + progress = 0.027745 -RE_127 = 3.4975311830E-04 + progress = 0.107295 -RE_128 = 3.2262793221E-04 + progress = 0.077555 -RE_129 = 3.2569784219E-04 - progress =-0.009515 -RE_130 = 3.1734434466E-04 + progress = 0.025648 -RE_131 = 3.1088805832E-04 + progress = 0.020345 -RE_132 = 2.8880091038E-04 + progress = 0.071045 -RE_133 = 2.6024387631E-04 + progress = 0.098881 -RE_134 = 1.9213673457E-04 + progress = 0.261705 -RE_135 = 1.6907982330E-04 + progress = 0.120003 -RE_136 = 1.5967208369E-04 + progress = 0.055641 -RE_137 = 1.5525264937E-04 + progress = 0.027678 -RE_138 = 1.5915973591E-04 - progress =-0.025166 -RE_139 = 1.6255796683E-04 - progress =-0.021351 -RE_140 = 1.5810816146E-04 -+ progress = 0.027374 -RE_141 = 1.5491811724E-04 + progress = 0.020176 -RE_142 = 1.5558403399E-04 - progress =-0.004299 -RE_143 = 1.5522027729E-04 -+ progress = 0.002338 -RE_144 = 1.5823489702E-04 - progress =-0.019422 -RE_145 = 1.4250231917E-04 + progress = 0.099425 -RE_146 = 1.3104115246E-04 + progress = 0.080428 -RE_147 = 1.1937865900E-04 + progress = 0.088999 -RE_148 = 1.1207957667E-04 + progress = 0.061142 -RE_149 = 7.8349267319E-05 + progress = 0.300950 -RE_150 = 3.0386015465E-05 + progress = 0.612172 -RE_151 = 2.6483592313E-05 + progress = 0.128428 -RE_152 = 2.4675413602E-05 + progress = 0.068275 -RE_153 = 2.1468982200E-05 + progress = 0.129944 -RE_154 = 2.0523096630E-05 + progress = 0.044058 -RE_155 = 1.7769261872E-05 + progress = 0.134182 -RE_156 = 1.6906936073E-05 + progress = 0.048529 -RE_157 = 1.5146847414E-05 + progress = 0.104105 -RE_158 = 1.1410505335E-05 + progress = 0.246675 -RE_159 = 1.0929179085E-05 + progress = 0.042183 -RE_160 = 9.0598499795E-06 + progress = 0.171040 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 160 -Total number of matrix-vector products: 160 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0407 ---Everything below is processor times-- -Total time: 0.0398 - Initialization time: 0.0128 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0105 - make particle: 0.0001 - Internal fields: 0.0262 - one solution: 0.0262 - matvec products: 0.0232 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0002 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.62/CrossSec-Y deleted file mode 100644 index b4c8a4e3..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.62/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.779661173e-24 -Qext = 8.905819786e-29 -Cabs = 1.545577506e-24 -Qabs = 7.734413123e-29 -Cenh = 1.7796611728E-24 -Crad = 2.3408366734E-25 - -EELS and Cathodoluminescence - -Peels = 3.5400839441E-03 -Pcl = 4.6563685548E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.62/log deleted file mode 100644 index 0d055eb1..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.62/log +++ /dev/null @@ -1,161 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.62 -grid 6 -lambda 342.49778570058356 -m 0.14 1.14 ' -lambda: 342.4977857 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 0.14+1.14i -Dipoles/lambda: 13.6999 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.46311639 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:-9259.273302+5758.663828i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.9782535375E-01 + progress = 0.002175 -RE_002 = 9.6218192296E-01 + progress = 0.035721 -RE_003 = 9.9677415157E-01 - progress =-0.035952 -RE_004 = 1.0194008740E+00 - progress =-0.022700 -RE_005 = 8.3392771047E-01 + progress = 0.181943 -RE_006 = 8.3035670944E-01 + progress = 0.004282 -RE_007 = 7.0134745972E-01 + progress = 0.155366 -RE_008 = 5.8703248101E-01 + progress = 0.162993 -RE_009 = 5.7549263023E-01 + progress = 0.019658 -RE_010 = 4.5905133878E-01 + progress = 0.202333 -RE_011 = 4.4794048227E-01 + progress = 0.024204 -RE_012 = 4.3981504953E-01 + progress = 0.018140 -RE_013 = 4.2936669877E-01 + progress = 0.023756 -RE_014 = 3.8529984231E-01 + progress = 0.102632 -RE_015 = 3.6470114058E-01 + progress = 0.053461 -RE_016 = 3.0962125321E-01 + progress = 0.151027 -RE_017 = 2.7509084081E-01 + progress = 0.111525 -RE_018 = 2.7373612662E-01 + progress = 0.004925 -RE_019 = 2.2407095241E-01 + progress = 0.181434 -RE_020 = 2.2203488806E-01 + progress = 0.009087 -RE_021 = 2.1147677239E-01 + progress = 0.047552 -RE_022 = 2.1228133781E-01 - progress =-0.003805 -RE_023 = 1.5643670315E-01 + progress = 0.263069 -RE_024 = 1.5376266177E-01 + progress = 0.017093 -RE_025 = 1.3076129471E-01 + progress = 0.149590 -RE_026 = 1.2880393203E-01 + progress = 0.014969 -RE_027 = 1.3012546391E-01 - progress =-0.010260 -RE_028 = 1.3149567445E-01 - progress =-0.010530 -RE_029 = 1.1366019380E-01 + progress = 0.135635 -RE_030 = 8.2317668651E-02 + progress = 0.275756 -RE_031 = 7.6603561491E-02 + progress = 0.069415 -RE_032 = 6.5639328316E-02 + progress = 0.143130 -RE_033 = 5.3705794819E-02 + progress = 0.181805 -RE_034 = 5.4097691438E-02 - progress =-0.007297 -RE_035 = 4.8934348367E-02 + progress = 0.095445 -RE_036 = 4.3030504569E-02 + progress = 0.120648 -RE_037 = 3.7271428616E-02 + progress = 0.133837 -RE_038 = 3.2699556786E-02 + progress = 0.122664 -RE_039 = 2.9704433022E-02 + progress = 0.091595 -RE_040 = 2.8050015670E-02 + progress = 0.055696 -RE_041 = 2.6643269653E-02 + progress = 0.050151 -RE_042 = 2.6480660736E-02 + progress = 0.006103 -RE_043 = 2.4802572851E-02 + progress = 0.063370 -RE_044 = 2.2329138365E-02 + progress = 0.099725 -RE_045 = 1.9395240052E-02 + progress = 0.131393 -RE_046 = 1.7836779700E-02 + progress = 0.080353 -RE_047 = 1.7662174186E-02 + progress = 0.009789 -RE_048 = 1.3780155396E-02 + progress = 0.219793 -RE_049 = 1.2562254397E-02 + progress = 0.088381 -RE_050 = 1.0631464194E-02 + progress = 0.153698 -RE_051 = 9.5178195546E-03 + progress = 0.104750 -RE_052 = 9.5454358477E-03 - progress =-0.002902 -RE_053 = 9.8326589855E-03 - progress =-0.030090 -RE_054 = 7.8748529570E-03 + progress = 0.199113 -RE_055 = 7.6035469391E-03 + progress = 0.034452 -RE_056 = 5.3858501640E-03 + progress = 0.291666 -RE_057 = 4.6632535036E-03 + progress = 0.134166 -RE_058 = 3.6962957495E-03 + progress = 0.207357 -RE_059 = 3.4174695122E-03 + progress = 0.075434 -RE_060 = 2.2468076203E-03 + progress = 0.342552 -RE_061 = 2.1265970404E-03 + progress = 0.053503 -RE_062 = 1.7512527418E-03 + progress = 0.176500 -RE_063 = 1.6973354055E-03 + progress = 0.030788 -RE_064 = 1.6618684086E-03 + progress = 0.020896 -RE_065 = 1.4628301603E-03 + progress = 0.119768 -RE_066 = 1.3725925674E-03 + progress = 0.061687 -RE_067 = 1.3611082303E-03 + progress = 0.008367 -RE_068 = 1.1271699725E-03 + progress = 0.171873 -RE_069 = 1.0890063941E-03 + progress = 0.033858 -RE_070 = 1.0421583499E-03 + progress = 0.043019 -RE_071 = 9.6357202896E-04 + progress = 0.075407 -RE_072 = 9.5023283832E-04 + progress = 0.013843 -RE_073 = 8.9575276617E-04 + progress = 0.057333 -RE_074 = 7.4725015285E-04 + progress = 0.165785 -RE_075 = 6.5541000944E-04 + progress = 0.122904 -RE_076 = 4.4980434226E-04 + progress = 0.313705 -RE_077 = 3.8460022859E-04 + progress = 0.144961 -RE_078 = 3.7000868199E-04 + progress = 0.037940 -RE_079 = 3.4226360604E-04 + progress = 0.074985 -RE_080 = 2.8888522224E-04 + progress = 0.155957 -RE_081 = 1.4781891131E-04 + progress = 0.488313 -RE_082 = 1.4519876427E-04 + progress = 0.017725 -RE_083 = 1.2898690607E-04 + progress = 0.111653 -RE_084 = 1.0245392989E-04 + progress = 0.205703 -RE_085 = 7.8280329519E-05 + progress = 0.235946 -RE_086 = 7.4097393854E-05 + progress = 0.053435 -RE_087 = 5.9055195494E-05 + progress = 0.203006 -RE_088 = 4.7383971196E-05 + progress = 0.197632 -RE_089 = 4.3071570136E-05 + progress = 0.091010 -RE_090 = 3.9726798939E-05 + progress = 0.077656 -RE_091 = 2.4662422488E-05 + progress = 0.379199 -RE_092 = 2.2730809113E-05 + progress = 0.078322 -RE_093 = 2.1697016849E-05 + progress = 0.045480 -RE_094 = 1.9878915888E-05 + progress = 0.083795 -RE_095 = 1.9468274284E-05 + progress = 0.020657 -RE_096 = 1.7571278585E-05 + progress = 0.097440 -RE_097 = 1.0744009725E-05 + progress = 0.388547 -RE_098 = 8.9771339272E-06 + progress = 0.164452 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 98 -Total number of matrix-vector products: 98 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0310 ---Everything below is processor times-- -Total time: 0.0300 - Initialization time: 0.0127 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0103 - make particle: 0.0001 - Internal fields: 0.0166 - one solution: 0.0166 - matvec products: 0.0147 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0002 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.74/CrossSec-Y deleted file mode 100644 index 3deeff72..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 9.851078332e-25 -Qext = 4.929698398e-29 -Cabs = 8.726376359e-25 -Qabs = 4.36687255e-29 -Cenh = 9.8510783321E-25 -Crad = 1.1247019731E-25 - -EELS and Cathodoluminescence - -Peels = 1.8966927129E-03 -Pcl = 2.1654624648E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.74/log deleted file mode 100644 index bbaf332c..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.74/log +++ /dev/null @@ -1,123 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.74 -grid 6 -lambda 331.5085519347894 -m 0.17 0.83 ' -lambda: 331.5085519 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 0.17+0.83i -Dipoles/lambda: 13.2603 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.511617486 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:-4266.331833+1684.044466i -x_0 = E_inc -RE_000 = 8.9356105919E-01 -RE_001 = 9.3528323927E-01 - progress =-0.046692 -RE_002 = 9.2765033421E-01 -+ progress = 0.008161 -RE_003 = 8.0089175010E-01 + progress = 0.136645 -RE_004 = 7.9055905515E-01 + progress = 0.012901 -RE_005 = 6.2208911542E-01 + progress = 0.213102 -RE_006 = 4.9315078486E-01 + progress = 0.207267 -RE_007 = 4.1404827468E-01 + progress = 0.160402 -RE_008 = 3.0794189263E-01 + progress = 0.256266 -RE_009 = 2.8760854720E-01 + progress = 0.066030 -RE_010 = 2.1930187614E-01 + progress = 0.237499 -RE_011 = 2.2888634672E-01 - progress =-0.043704 -RE_012 = 2.0778222695E-01 + progress = 0.092203 -RE_013 = 1.7530435407E-01 + progress = 0.156307 -RE_014 = 1.7428204829E-01 + progress = 0.005832 -RE_015 = 1.1956154196E-01 + progress = 0.313977 -RE_016 = 9.8583215323E-02 + progress = 0.175460 -RE_017 = 1.0389857489E-01 - progress =-0.053917 -RE_018 = 9.3239213400E-02 + progress = 0.102594 -RE_019 = 6.3540323668E-02 + progress = 0.318524 -RE_020 = 6.6811224708E-02 - progress =-0.051478 -RE_021 = 6.6937074195E-02 - progress =-0.001884 -RE_022 = 3.8614410035E-02 + progress = 0.423124 -RE_023 = 2.1287015353E-02 + progress = 0.448729 -RE_024 = 1.7705739493E-02 + progress = 0.168238 -RE_025 = 1.6342524633E-02 + progress = 0.076993 -RE_026 = 1.5147421135E-02 + progress = 0.073128 -RE_027 = 1.3246153822E-02 + progress = 0.125518 -RE_028 = 7.8619801949E-03 + progress = 0.406471 -RE_029 = 6.3266777413E-03 + progress = 0.195282 -RE_030 = 6.2756144902E-03 + progress = 0.008071 -RE_031 = 6.1171446121E-03 + progress = 0.025252 -RE_032 = 3.0198197415E-03 + progress = 0.506335 -RE_033 = 3.0980638701E-03 - progress =-0.025910 -RE_034 = 2.9861123309E-03 + progress = 0.036136 -RE_035 = 2.4271701599E-03 + progress = 0.187181 -RE_036 = 1.7271503097E-03 + progress = 0.288410 -RE_037 = 1.3548369586E-03 + progress = 0.215565 -RE_038 = 1.1029290441E-03 + progress = 0.185932 -RE_039 = 1.0039055309E-03 + progress = 0.089782 -RE_040 = 9.6843003100E-04 + progress = 0.035337 -RE_041 = 9.1513300159E-04 + progress = 0.055034 -RE_042 = 8.4160785725E-04 + progress = 0.080344 -RE_043 = 6.9963581390E-04 + progress = 0.168691 -RE_044 = 4.8137713505E-04 + progress = 0.311960 -RE_045 = 4.4795135281E-04 + progress = 0.069438 -RE_046 = 5.3473124803E-04 - progress =-0.193726 -RE_047 = 2.8194298871E-04 + progress = 0.472739 -RE_048 = 1.8837317331E-04 + progress = 0.331875 -RE_049 = 1.3828927549E-04 + progress = 0.265876 -RE_050 = 1.2503465744E-04 + progress = 0.095847 -RE_051 = 1.1996564325E-04 + progress = 0.040541 -RE_052 = 6.0003033678E-05 + progress = 0.499832 -RE_053 = 4.7488061892E-05 + progress = 0.208572 -RE_054 = 4.6734130189E-05 + progress = 0.015876 -RE_055 = 2.7907492819E-05 + progress = 0.402846 -RE_056 = 2.6352053534E-05 + progress = 0.055736 -RE_057 = 2.7874438624E-05 - progress =-0.057771 -RE_058 = 1.9649408962E-05 + progress = 0.295074 -RE_059 = 1.2396223389E-05 + progress = 0.369130 -RE_060 = 8.7848009131E-06 + progress = 0.291332 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 60 -Total number of matrix-vector products: 61 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0236 ---Everything below is processor times-- -Total time: 0.0230 - Initialization time: 0.0129 - init interaction: 0.0000 - init Dmatrix: 0.0018 - FFT setup: 0.0105 - make particle: 0.0001 - Internal fields: 0.0094 - one solution: 0.0094 - matvec products: 0.0084 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.87/CrossSec-Y deleted file mode 100644 index 8d29ce3a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.87/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.593835873e-25 -Qext = 1.298013082e-29 -Cabs = 2.508876609e-25 -Qabs = 1.255497579e-29 -Cenh = 2.5938358729E-25 -Crad = 8.4959264186E-27 - -EELS and Cathodoluminescence - -Peels = 4.8263224344E-04 -Pcl = 1.5808278659E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.87/log deleted file mode 100644 index 1e07105b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.87/log +++ /dev/null @@ -1,72 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.87 -grid 6 -lambda 320.3726057457655 -m 0.81 0.39 ' -lambda: 320.3726057 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 0.81+0.39i -Dipoles/lambda: 12.8149 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.564160339 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:-471.4000326+1060.13063i -x_0 = E_inc -RE_000 = 2.2860559564E-01 -RE_001 = 2.0933703792E-01 + progress = 0.084287 -RE_002 = 4.1274750083E-02 + progress = 0.802831 -RE_003 = 1.1612574841E-02 + progress = 0.718652 -RE_004 = 3.6343080145E-03 + progress = 0.687037 -RE_005 = 8.7588286067E-04 + progress = 0.758996 -RE_006 = 2.0814609481E-04 + progress = 0.762359 -RE_007 = 5.7916219387E-05 + progress = 0.721752 -RE_008 = 1.5528171369E-05 + progress = 0.731886 -RE_009 = 6.1231994523E-06 + progress = 0.605672 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 9 -Total number of matrix-vector products: 10 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0156 ---Everything below is processor times-- -Total time: 0.0154 - Initialization time: 0.0130 - init interaction: 0.0000 - init Dmatrix: 0.0019 - FFT setup: 0.0104 - make particle: 0.0001 - Internal fields: 0.0017 - one solution: 0.0017 - matvec products: 0.0015 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0002 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.99/CrossSec-Y deleted file mode 100644 index 3adf11ee..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.99/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.248092266e-25 -Qext = 1.625417513e-29 -Cabs = 3.101089054e-25 -Qabs = 1.551853841e-29 -Cenh = 3.2480922662E-25 -Crad = 1.4700321170E-26 - -EELS and Cathodoluminescence - -Peels = 5.8619251290E-04 -Pcl = 2.6530090592E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/3.99/log deleted file mode 100644 index 3b13a496..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/3.99/log +++ /dev/null @@ -1,75 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/3.99 -grid 6 -lambda 310.737339407547 -m 1.13 0.62 ' -lambda: 310.7373394 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 1.13+0.62i -Dipoles/lambda: 12.4295 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.612661435 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:596.6977378+1517.944661i -x_0 = E_inc -RE_000 = 3.2449650210E-01 -RE_001 = 3.3563482738E-01 - progress =-0.034325 -RE_002 = 9.0996640503E-02 + progress = 0.728882 -RE_003 = 3.2393562223E-02 + progress = 0.644014 -RE_004 = 1.3374564510E-02 + progress = 0.587123 -RE_005 = 4.3973502546E-03 + progress = 0.671215 -RE_006 = 1.3502064063E-03 + progress = 0.692950 -RE_007 = 4.4873962632E-04 + progress = 0.667651 -RE_008 = 1.4661001153E-04 + progress = 0.673285 -RE_009 = 7.7331820994E-05 + progress = 0.472534 -RE_010 = 2.7806617449E-05 + progress = 0.640425 -RE_011 = 1.3148887220E-05 + progress = 0.527131 -RE_012 = 7.1575438036E-06 + progress = 0.455654 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 12 -Total number of matrix-vector products: 13 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0154 ---Everything below is processor times-- -Total time: 0.0153 - Initialization time: 0.0125 - init interaction: 0.0000 - init Dmatrix: 0.0018 - FFT setup: 0.0101 - make particle: 0.0001 - Internal fields: 0.0020 - one solution: 0.0020 - matvec products: 0.0017 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0002 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.12/CrossSec-Y deleted file mode 100644 index be4ab8ca..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.956010679e-25 -Qext = 1.97967561e-29 -Cabs = 3.671343381e-25 -Qabs = 1.837221772e-29 -Cenh = 3.9560106792E-25 -Crad = 2.8466729779E-26 - -EELS and Cathodoluminescence - -Peels = 6.9142494635E-04 -Pcl = 4.9753675373E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.12/log deleted file mode 100644 index dd14e8c7..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.12/log +++ /dev/null @@ -1,80 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.12 -grid 6 -lambda 300.9325204456584 -m 1.34 0.96 ' -lambda: 300.9325204 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 1.34+0.96i -Dipoles/lambda: 12.0373 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.665204289 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:1568.667505+1934.994889i -x_0 = E_inc -RE_000 = 5.0044389749E-01 -RE_001 = 5.5456190911E-01 - progress =-0.108140 -RE_002 = 2.4989605901E-01 + progress = 0.549381 -RE_003 = 1.1334812934E-01 + progress = 0.546419 -RE_004 = 6.7171258995E-02 + progress = 0.407390 -RE_005 = 3.2730257785E-02 + progress = 0.512734 -RE_006 = 1.5335994131E-02 + progress = 0.531443 -RE_007 = 7.2152259286E-03 + progress = 0.529523 -RE_008 = 3.2130998087E-03 + progress = 0.554678 -RE_009 = 2.6446299619E-03 + progress = 0.176923 -RE_010 = 1.1568296396E-03 + progress = 0.562574 -RE_011 = 7.2298256096E-04 + progress = 0.375031 -RE_012 = 6.0747958675E-04 + progress = 0.159759 -RE_013 = 2.2446058468E-04 + progress = 0.630505 -RE_014 = 1.0627088479E-04 + progress = 0.526550 -RE_015 = 5.1685807786E-05 + progress = 0.513641 -RE_016 = 1.3787741093E-05 + progress = 0.733239 -RE_017 = 9.3327953918E-06 + progress = 0.323109 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 17 -Total number of matrix-vector products: 18 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0205 ---Everything below is processor times-- -Total time: 0.0196 - Initialization time: 0.0140 - init interaction: 0.0000 - init Dmatrix: 0.0018 - FFT setup: 0.0115 - make particle: 0.0001 - Internal fields: 0.0039 - one solution: 0.0039 - matvec products: 0.0030 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0011 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.24/CrossSec-Y deleted file mode 100644 index 0551e482..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.24/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 4.198845892e-25 -Qext = 2.101195744e-29 -Cabs = 3.852504779e-25 -Qabs = 1.927878959e-29 -Cenh = 4.1988458917E-25 -Crad = 3.4634111303E-26 - -EELS and Cathodoluminescence - -Peels = 7.1309745098E-04 -Pcl = 5.8819726001E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.24/log deleted file mode 100644 index 61236c1c..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.24/log +++ /dev/null @@ -1,83 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.24 -grid 6 -lambda 292.4155623198378 -m 1.39 1.16 ' -lambda: 292.4155623 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 1.39+1.16i -Dipoles/lambda: 11.6966 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.713705385 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:2036.478561+2111.69282i -x_0 = E_inc -RE_000 = 5.9436983084E-01 -RE_001 = 6.3637009554E-01 - progress =-0.070664 -RE_002 = 3.7084015277E-01 + progress = 0.417257 -RE_003 = 1.7215504931E-01 + progress = 0.535770 -RE_004 = 1.1762348344E-01 + progress = 0.316758 -RE_005 = 6.5949891857E-02 + progress = 0.439314 -RE_006 = 3.6982420067E-02 + progress = 0.439235 -RE_007 = 2.0323091272E-02 + progress = 0.450466 -RE_008 = 9.9312834279E-03 + progress = 0.511330 -RE_009 = 1.0798431169E-02 - progress =-0.087315 -RE_010 = 5.4864939079E-03 + progress = 0.491917 -RE_011 = 5.4118202663E-03 + progress = 0.013610 -RE_012 = 5.7564692874E-03 - progress =-0.063684 -RE_013 = 1.0902523185E-03 + progress = 0.810604 -RE_014 = 7.2553994461E-04 + progress = 0.334521 -RE_015 = 4.8072093971E-04 + progress = 0.337430 -RE_016 = 1.2345951197E-04 + progress = 0.743178 -RE_017 = 9.4618165292E-05 + progress = 0.233610 -RE_018 = 1.0590023278E-04 - progress =-0.119238 -RE_019 = 1.5207867661E-05 + progress = 0.856394 -RE_020 = 9.4668479120E-06 + progress = 0.377503 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 20 -Total number of matrix-vector products: 21 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0235 ---Everything below is processor times-- -Total time: 0.0214 - Initialization time: 0.0143 - init interaction: 0.0000 - init Dmatrix: 0.0018 - FFT setup: 0.0117 - make particle: 0.0001 - Internal fields: 0.0063 - one solution: 0.0063 - matvec products: 0.0049 - incident beam: 0.0003 - init solver: 0.0008 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.36/CrossSec-Y deleted file mode 100644 index 7ac89634..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.36/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 4.182656328e-25 -Qext = 2.093094127e-29 -Cabs = 3.822030304e-25 -Qabs = 1.912628855e-29 -Cenh = 4.1826563284E-25 -Crad = 3.6062602448E-26 - -EELS and Cathodoluminescence - -Peels = 6.9079708774E-04 -Pcl = 5.9560094809E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.36/log deleted file mode 100644 index 87e5f9af..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.36/log +++ /dev/null @@ -1,86 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.36 -grid 6 -lambda 284.36742757709 -m 1.41 1.26 ' -lambda: 284.3674276 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 1.41+1.26i -Dipoles/lambda: 11.3747 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.762206481 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:2269.266648+2162.452403i -x_0 = E_inc -RE_000 = 6.4014582311E-01 -RE_001 = 6.3708830650E-01 + progress = 0.004776 -RE_002 = 4.3882353367E-01 + progress = 0.311205 -RE_003 = 2.0371099157E-01 + progress = 0.535779 -RE_004 = 1.4931216692E-01 + progress = 0.267039 -RE_005 = 8.9698271787E-02 + progress = 0.399257 -RE_006 = 5.4843575380E-02 + progress = 0.388577 -RE_007 = 3.2542620865E-02 + progress = 0.406628 -RE_008 = 1.8065174813E-02 + progress = 0.444876 -RE_009 = 1.8927668022E-02 - progress =-0.047743 -RE_010 = 1.1370575542E-02 + progress = 0.399262 -RE_011 = 1.1344118599E-02 + progress = 0.002327 -RE_012 = 1.1974235825E-02 - progress =-0.055546 -RE_013 = 1.9963156860E-03 + progress = 0.833282 -RE_014 = 1.6485144277E-03 + progress = 0.174222 -RE_015 = 1.2701529366E-03 + progress = 0.229517 -RE_016 = 3.1233254271E-04 + progress = 0.754098 -RE_017 = 2.1216539239E-04 + progress = 0.320707 -RE_018 = 2.2313724518E-04 - progress =-0.051714 -RE_019 = 5.3274055417E-05 + progress = 0.761250 -RE_020 = 3.3715765716E-05 + progress = 0.367126 -RE_021 = 2.0955351672E-05 + progress = 0.378470 -RE_022 = 1.1008126432E-05 + progress = 0.474687 -RE_023 = 3.3414659196E-06 + progress = 0.696455 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 23 -Total number of matrix-vector products: 24 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0223 ---Everything below is processor times-- -Total time: 0.0211 - Initialization time: 0.0166 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0143 - make particle: 0.0001 - Internal fields: 0.0038 - one solution: 0.0038 - matvec products: 0.0032 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.49/CrossSec-Y deleted file mode 100644 index 2f8b7e1c..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.49/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 4.112120736e-25 -Qext = 2.05779655e-29 -Cabs = 3.755184737e-25 -Qabs = 1.879177848e-29 -Cenh = 4.1121207362E-25 -Crad = 3.5693599878E-26 - -EELS and Cathodoluminescence - -Peels = 6.5948408884E-04 -Pcl = 5.7243847402E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.49/log deleted file mode 100644 index cbdb9f68..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.49/log +++ /dev/null @@ -1,86 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.49 -grid 6 -lambda 276.1340722129426 -m 1.41 1.33 ' -lambda: 276.1340722 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 1.41+1.33i -Dipoles/lambda: 11.0454 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.814749334 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:2422.573039+2209.968951i -x_0 = E_inc -RE_000 = 6.7515712686E-01 -RE_001 = 6.0952713563E-01 + progress = 0.097207 -RE_002 = 4.9126836912E-01 + progress = 0.194017 -RE_003 = 2.2967111509E-01 + progress = 0.532494 -RE_004 = 1.7609036322E-01 + progress = 0.233293 -RE_005 = 1.1207272703E-01 + progress = 0.363550 -RE_006 = 7.2701106921E-02 + progress = 0.351304 -RE_007 = 4.4839565917E-02 + progress = 0.383234 -RE_008 = 3.5959138941E-02 + progress = 0.198049 -RE_009 = 2.9438436078E-02 + progress = 0.181336 -RE_010 = 1.7559407932E-02 + progress = 0.403521 -RE_011 = 1.6585298209E-02 + progress = 0.055475 -RE_012 = 1.6749096837E-02 - progress =-0.009876 -RE_013 = 3.3452468629E-03 + progress = 0.800273 -RE_014 = 3.1742545764E-03 + progress = 0.051115 -RE_015 = 2.7268604001E-03 + progress = 0.140945 -RE_016 = 5.6932395149E-04 + progress = 0.791216 -RE_017 = 3.5375825567E-04 + progress = 0.378635 -RE_018 = 3.5880200434E-04 - progress =-0.014258 -RE_019 = 1.2224513937E-04 + progress = 0.659296 -RE_020 = 9.0292910404E-05 + progress = 0.261378 -RE_021 = 4.1597123146E-05 + progress = 0.539309 -RE_022 = 3.2611685296E-05 + progress = 0.216011 -RE_023 = 8.8018781258E-06 + progress = 0.730100 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 23 -Total number of matrix-vector products: 24 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0179 ---Everything below is processor times-- -Total time: 0.0175 - Initialization time: 0.0128 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0104 - make particle: 0.0001 - Internal fields: 0.0040 - one solution: 0.0040 - matvec products: 0.0035 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0002 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.61/CrossSec-Y deleted file mode 100644 index 8bddd724..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.61/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 4.061956678e-25 -Qext = 2.032693341e-29 -Cabs = 3.718280482e-25 -Qabs = 1.860710139e-29 -Cenh = 4.0619566775E-25 -Crad = 3.4367619512E-26 - -EELS and Cathodoluminescence - -Peels = 6.3448179741E-04 -Pcl = 5.3682574019E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.61/log deleted file mode 100644 index a06675a4..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.61/log +++ /dev/null @@ -1,88 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.61 -grid 6 -lambda 268.9462004850569 -m 1.38 1.37 ' -lambda: 268.9462005 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 1.38+1.37i -Dipoles/lambda: 10.7578 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.86325043 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:2497.652596+2298.636486i -x_0 = E_inc -RE_000 = 7.0394563674E-01 -RE_001 = 5.8424284492E-01 + progress = 0.170046 -RE_002 = 5.3143969064E-01 + progress = 0.090379 -RE_003 = 2.5169209569E-01 + progress = 0.526396 -RE_004 = 1.9727393009E-01 + progress = 0.216209 -RE_005 = 1.3161799525E-01 + progress = 0.332816 -RE_006 = 8.8430281386E-02 + progress = 0.328129 -RE_007 = 5.4833649770E-02 + progress = 0.379922 -RE_008 = 5.2874235073E-02 + progress = 0.035734 -RE_009 = 3.9224658956E-02 + progress = 0.258152 -RE_010 = 2.3376984899E-02 + progress = 0.404023 -RE_011 = 2.0266656854E-02 + progress = 0.133051 -RE_012 = 1.9301697103E-02 + progress = 0.047613 -RE_013 = 4.6840510345E-03 + progress = 0.757324 -RE_014 = 4.8780080698E-03 - progress =-0.041408 -RE_015 = 5.0068975954E-03 - progress =-0.026423 -RE_016 = 8.2578841550E-04 + progress = 0.835070 -RE_017 = 5.8788050231E-04 + progress = 0.288098 -RE_018 = 5.4008835220E-04 + progress = 0.081296 -RE_019 = 1.9555612769E-04 + progress = 0.637918 -RE_020 = 1.6880714831E-04 + progress = 0.136784 -RE_021 = 6.3394357566E-05 + progress = 0.624457 -RE_022 = 6.4722139468E-05 - progress =-0.020945 -RE_023 = 1.7477860282E-05 + progress = 0.729955 -RE_024 = 1.2640719046E-05 + progress = 0.276758 -RE_025 = 6.2240463847E-06 + progress = 0.507619 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 25 -Total number of matrix-vector products: 26 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0179 ---Everything below is processor times-- -Total time: 0.0177 - Initialization time: 0.0129 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0105 - make particle: 0.0001 - Internal fields: 0.0042 - one solution: 0.0042 - matvec products: 0.0038 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0002 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.74/CrossSec-Y deleted file mode 100644 index d3fa261a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.969309781e-25 -Qext = 1.986330776e-29 -Cabs = 3.645075776e-25 -Qabs = 1.824076878e-29 -Cenh = 3.9693097809E-25 -Crad = 3.2423400504E-26 - -EELS and Cathodoluminescence - -Peels = 6.0300575645E-04 -Pcl = 4.9256667347E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.74/log deleted file mode 100644 index d1bd93f0..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.74/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.74 -grid 6 -lambda 261.57003886837816 -m 1.35 1.39 ' -lambda: 261.5700389 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 1.35+1.39i -Dipoles/lambda: 10.4628 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.915793284 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:2532.213916+2378.342772i -x_0 = E_inc -RE_000 = 7.2589684238E-01 -RE_001 = 5.6170962154E-01 + progress = 0.226185 -RE_002 = 5.5805936471E-01 + progress = 0.006498 -RE_003 = 2.7184712616E-01 + progress = 0.512871 -RE_004 = 2.1488159044E-01 + progress = 0.209550 -RE_005 = 1.5019588023E-01 + progress = 0.301030 -RE_006 = 1.0359880173E-01 + progress = 0.310242 -RE_007 = 6.4786675881E-02 + progress = 0.374639 -RE_008 = 6.2487840940E-02 + progress = 0.035483 -RE_009 = 4.8814353107E-02 + progress = 0.218818 -RE_010 = 2.9115664551E-02 + progress = 0.403543 -RE_011 = 2.2759508751E-02 + progress = 0.218307 -RE_012 = 1.9872664668E-02 + progress = 0.126841 -RE_013 = 5.8467069338E-03 + progress = 0.705791 -RE_014 = 6.0346132446E-03 - progress =-0.032139 -RE_015 = 5.9337358260E-03 -+ progress = 0.016716 -RE_016 = 1.0940137246E-03 + progress = 0.815628 -RE_017 = 8.1619444701E-04 + progress = 0.253945 -RE_018 = 5.7677178406E-04 + progress = 0.293340 -RE_019 = 2.6679707907E-04 + progress = 0.537430 -RE_020 = 2.1531928476E-04 + progress = 0.192947 -RE_021 = 8.4880297847E-05 + progress = 0.605793 -RE_022 = 1.0189802822E-04 - progress =-0.200491 -RE_023 = 3.2846908075E-05 + progress = 0.677649 -RE_024 = 2.3479306567E-05 + progress = 0.285190 -RE_025 = 1.3097231838E-05 + progress = 0.442180 -RE_026 = 1.2938542224E-05 + progress = 0.012116 -RE_027 = 7.1149472449E-06 + progress = 0.450097 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0235 ---Everything below is processor times-- -Total time: 0.0227 - Initialization time: 0.0129 - init interaction: 0.0000 - init Dmatrix: 0.0017 - FFT setup: 0.0106 - make particle: 0.0001 - Internal fields: 0.0090 - one solution: 0.0090 - matvec products: 0.0071 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.86/CrossSec-Y deleted file mode 100644 index 1aead2e1..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.86/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.847629259e-25 -Qext = 1.92543914e-29 -Cabs = 3.544007309e-25 -Qabs = 1.773499973e-29 -Cenh = 3.8476292593E-25 -Crad = 3.0362195050E-26 - -EELS and Cathodoluminescence - -Peels = 5.7008781011E-04 -Pcl = 4.4986447808E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.86/log deleted file mode 100644 index 12b62285..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.86/log +++ /dev/null @@ -1,91 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.86 -grid 6 -lambda 255.11151939014658 -m 1.33 1.39 ' -lambda: 255.1115194 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 1.33+1.39i -Dipoles/lambda: 10.2045 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 1.96429438 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:2524.248419+2427.516939i -x_0 = E_inc -RE_000 = 7.3672987984E-01 -RE_001 = 5.4586143927E-01 + progress = 0.259075 -RE_002 = 5.6702330665E-01 - progress =-0.038768 -RE_003 = 2.8529457276E-01 + progress = 0.496856 -RE_004 = 2.2576269370E-01 + progress = 0.208668 -RE_005 = 1.6389280432E-01 + progress = 0.274048 -RE_006 = 1.1503573165E-01 + progress = 0.298104 -RE_007 = 7.3334357718E-02 + progress = 0.362508 -RE_008 = 6.8302740033E-02 + progress = 0.068612 -RE_009 = 5.7437371125E-02 + progress = 0.159077 -RE_010 = 3.4211686063E-02 + progress = 0.404365 -RE_011 = 2.3837947134E-02 + progress = 0.303222 -RE_012 = 1.8653462993E-02 + progress = 0.217489 -RE_013 = 6.4563921906E-03 + progress = 0.653877 -RE_014 = 6.0970050611E-03 + progress = 0.055664 -RE_015 = 5.3704722731E-03 + progress = 0.119162 -RE_016 = 1.2923969145E-03 + progress = 0.759351 -RE_017 = 9.6232928641E-04 + progress = 0.255392 -RE_018 = 5.2175251328E-04 + progress = 0.457823 -RE_019 = 3.1843960051E-04 + progress = 0.389673 -RE_020 = 2.0850280595E-04 + progress = 0.345236 -RE_021 = 1.5069782347E-04 + progress = 0.277238 -RE_022 = 8.7544328878E-05 + progress = 0.419074 -RE_023 = 5.9375892190E-05 + progress = 0.321762 -RE_024 = 4.7982796808E-05 + progress = 0.191881 -RE_025 = 2.3480308679E-05 + progress = 0.510652 -RE_026 = 1.8225550006E-05 + progress = 0.223794 -RE_027 = 1.0712822143E-05 + progress = 0.412209 -RE_028 = 7.9656031037E-06 + progress = 0.256442 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 28 -Total number of matrix-vector products: 29 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0184 ---Everything below is processor times-- -Total time: 0.0183 - Initialization time: 0.0130 - init interaction: 0.0000 - init Dmatrix: 0.0019 - FFT setup: 0.0104 - make particle: 0.0001 - Internal fields: 0.0045 - one solution: 0.0045 - matvec products: 0.0040 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0002 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.98/CrossSec-Y deleted file mode 100644 index 96410119..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.98/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.729037213e-25 -Qext = 1.866093046e-29 -Cabs = 3.443937746e-25 -Qabs = 1.723422941e-29 -Cenh = 3.7290372127E-25 -Crad = 2.8509946716E-26 - -EELS and Cathodoluminescence - -Peels = 5.3920285112E-04 -Pcl = 4.1224165052E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/4.98/log deleted file mode 100644 index cb2e18ec..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/4.98/log +++ /dev/null @@ -1,91 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/4.98 -grid 6 -lambda 248.96425386267316 -m 1.31 1.39 ' -lambda: 248.9642539 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 1.31+1.39i -Dipoles/lambda: 9.95857 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 2.012795476 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:2516.23489+2478.136889i -x_0 = E_inc -RE_000 = 7.4788601132E-01 -RE_001 = 5.4109204059E-01 + progress = 0.276505 -RE_002 = 5.7016259511E-01 - progress =-0.053726 -RE_003 = 2.9891989942E-01 + progress = 0.475729 -RE_004 = 2.3804870913E-01 + progress = 0.203637 -RE_005 = 1.7952991433E-01 + progress = 0.245827 -RE_006 = 1.2826867820E-01 + progress = 0.285530 -RE_007 = 8.3703470299E-02 + progress = 0.347436 -RE_008 = 7.6040099860E-02 + progress = 0.091554 -RE_009 = 6.9049384173E-02 + progress = 0.091935 -RE_010 = 4.2434083939E-02 + progress = 0.385453 -RE_011 = 2.5405193021E-02 + progress = 0.401302 -RE_012 = 1.7608345479E-02 + progress = 0.306900 -RE_013 = 7.2547618159E-03 + progress = 0.587993 -RE_014 = 6.3595760576E-03 + progress = 0.123393 -RE_015 = 5.0323202899E-03 + progress = 0.208702 -RE_016 = 1.5655991932E-03 + progress = 0.688891 -RE_017 = 1.1643775115E-03 + progress = 0.256274 -RE_018 = 5.1500898690E-04 + progress = 0.557696 -RE_019 = 3.9613251376E-04 + progress = 0.230824 -RE_020 = 1.9600937426E-04 + progress = 0.505192 -RE_021 = 1.6500424160E-04 + progress = 0.158182 -RE_022 = 8.2530113355E-05 + progress = 0.499830 -RE_023 = 7.3037076711E-05 + progress = 0.115025 -RE_024 = 5.3396255628E-05 + progress = 0.268916 -RE_025 = 3.5128417091E-05 + progress = 0.342118 -RE_026 = 2.1262627797E-05 + progress = 0.394717 -RE_027 = 1.2811961358E-05 + progress = 0.397442 -RE_028 = 7.0733856934E-06 + progress = 0.447908 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 28 -Total number of matrix-vector products: 29 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0185 ---Everything below is processor times-- -Total time: 0.0181 - Initialization time: 0.0129 - init interaction: 0.0000 - init Dmatrix: 0.0018 - FFT setup: 0.0104 - make particle: 0.0001 - Internal fields: 0.0046 - one solution: 0.0046 - matvec products: 0.0040 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/6/5.11/CrossSec-Y deleted file mode 100644 index 116452f4..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/5.11/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.570289645e-25 -Qext = 1.786652237e-29 -Cabs = 3.305533393e-25 -Qabs = 1.654162328e-29 -Cenh = 3.5702896446E-25 -Crad = 2.6475625184E-26 - -EELS and Cathodoluminescence - -Peels = 5.0311510410E-04 -Pcl = 3.7308701103E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/6/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/6/5.11/log deleted file mode 100644 index 7e421d77..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/6/5.11/log +++ /dev/null @@ -1,91 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/6/5.11 -grid 6 -lambda 242.63052529082435 -m 1.3 1.38 ' -lambda: 242.6305253 -shape: sphere; diameter:150 -box dimensions: 6x6x6 -refractive index: 1.3+1.38i -Dipoles/lambda: 9.70522 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 136 -Volume-equivalent size parameter: 2.065338329 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 12x12x12 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.1 MB - -here we go, calc Y - -CoupleConstant:2486.154347+2499.783938i -x_0 = E_inc -RE_000 = 7.5190949580E-01 -RE_001 = 5.3537307055E-01 + progress = 0.287982 -RE_002 = 5.5664713656E-01 - progress =-0.039737 -RE_003 = 3.0599580037E-01 + progress = 0.450288 -RE_004 = 2.4764290946E-01 + progress = 0.190698 -RE_005 = 1.9436135325E-01 + progress = 0.215155 -RE_006 = 1.4097735800E-01 + progress = 0.274664 -RE_007 = 9.2942372143E-02 + progress = 0.340728 -RE_008 = 8.3597075807E-02 + progress = 0.100549 -RE_009 = 8.0595608340E-02 + progress = 0.035904 -RE_010 = 5.5472988119E-02 + progress = 0.311712 -RE_011 = 2.6831598491E-02 + progress = 0.516312 -RE_012 = 1.6647964235E-02 + progress = 0.379539 -RE_013 = 8.3204451032E-03 + progress = 0.500212 -RE_014 = 7.2604558699E-03 + progress = 0.127396 -RE_015 = 5.1467658721E-03 + progress = 0.291124 -RE_016 = 1.8623895409E-03 + progress = 0.638144 -RE_017 = 1.3762337552E-03 + progress = 0.261039 -RE_018 = 5.0555512159E-04 + progress = 0.632653 -RE_019 = 4.3413914142E-04 + progress = 0.141262 -RE_020 = 1.9410912148E-04 + progress = 0.552887 -RE_021 = 1.8625916843E-04 + progress = 0.040441 -RE_022 = 8.8403022189E-05 + progress = 0.525376 -RE_023 = 7.3926536115E-05 + progress = 0.163756 -RE_024 = 7.5032760491E-05 - progress =-0.014964 -RE_025 = 6.1225024700E-05 + progress = 0.184023 -RE_026 = 5.8242604919E-05 + progress = 0.048712 -RE_027 = 1.7961642660E-05 + progress = 0.691606 -RE_028 = 4.4399214893E-06 + progress = 0.752811 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 28 -Total number of matrix-vector products: 29 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0184 ---Everything below is processor times-- -Total time: 0.0180 - Initialization time: 0.0128 - init interaction: 0.0000 - init Dmatrix: 0.0018 - FFT setup: 0.0103 - make particle: 0.0001 - Internal fields: 0.0045 - one solution: 0.0045 - matvec products: 0.0038 - incident beam: 0.0001 - init solver: 0.0002 - one iteration: 0.0001 - matvec products: 0.0001 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.0/CrossSec-Y deleted file mode 100644 index e4911ddc..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.0/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 4.798165913e-25 -Qext = 2.721213828e-29 -Cabs = 1.746370632e-25 -Qabs = 9.904300933e-30 -Cenh = 4.7981659128E-25 -Crad = 3.0517952809E-25 - -EELS and Cathodoluminescence - -Peels = 1.1516985280E-03 -Pcl = 7.3251909100E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.0/log deleted file mode 100644 index c5760591..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.0/log +++ /dev/null @@ -1,307 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.0 -grid 7 -lambda 413.2806614120375 -m 0.05 2.28 ' -lambda: 413.2806614 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 0.05+2.28i -Dipoles/lambda: 19.2864 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.138980121 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:4542.930886+156.5150155i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 7.4360186847E-01 + progress = 0.256398 -RE_002 = 7.0898680920E-01 + progress = 0.046551 -RE_003 = 7.3406374028E-01 - progress =-0.035370 -RE_004 = 7.1924170023E-01 -+ progress = 0.020192 -RE_005 = 6.9942757149E-01 + progress = 0.027549 -RE_006 = 6.6507905446E-01 + progress = 0.049109 -RE_007 = 5.9502159464E-01 + progress = 0.105337 -RE_008 = 5.1132672043E-01 + progress = 0.140659 -RE_009 = 4.9946865716E-01 + progress = 0.023191 -RE_010 = 4.7631782930E-01 + progress = 0.046351 -RE_011 = 4.6996791190E-01 + progress = 0.013331 -RE_012 = 3.7380633818E-01 + progress = 0.204613 -RE_013 = 3.4255793853E-01 + progress = 0.083595 -RE_014 = 3.1738107633E-01 + progress = 0.073497 -RE_015 = 2.9994483724E-01 + progress = 0.054938 -RE_016 = 3.0330846952E-01 - progress =-0.011214 -RE_017 = 3.0684192663E-01 - progress =-0.011650 -RE_018 = 3.1209160808E-01 - progress =-0.017109 -RE_019 = 3.1421034754E-01 - progress =-0.006789 -RE_020 = 3.0944761545E-01 -+ progress = 0.015158 -RE_021 = 3.0859366873E-01 -+ progress = 0.002760 -RE_022 = 3.0783784414E-01 -+ progress = 0.002449 -RE_023 = 3.0828705781E-01 - progress =-0.001459 -RE_024 = 3.0712398578E-01 -+ progress = 0.003773 -RE_025 = 3.0560864347E-01 -+ progress = 0.004934 -RE_026 = 3.0038741617E-01 -+ progress = 0.017085 -RE_027 = 2.7588220285E-01 + progress = 0.081579 -RE_028 = 2.6579919413E-01 + progress = 0.036548 -RE_029 = 2.4570851095E-01 + progress = 0.075586 -RE_030 = 2.3090480574E-01 + progress = 0.060249 -RE_031 = 2.3051749421E-01 + progress = 0.001677 -RE_032 = 2.1799437305E-01 + progress = 0.054326 -RE_033 = 2.1656130641E-01 + progress = 0.006574 -RE_034 = 2.1638130277E-01 + progress = 0.000831 -RE_035 = 1.9686247923E-01 + progress = 0.090206 -RE_036 = 1.8961628756E-01 + progress = 0.036808 -RE_037 = 1.8674437365E-01 + progress = 0.015146 -RE_038 = 1.7611426648E-01 + progress = 0.056923 -RE_039 = 1.6576278551E-01 + progress = 0.058777 -RE_040 = 1.6485973004E-01 + progress = 0.005448 -RE_041 = 1.5782001226E-01 + progress = 0.042701 -RE_042 = 1.5450739795E-01 + progress = 0.020990 -RE_043 = 1.5350295682E-01 + progress = 0.006501 -RE_044 = 1.5351885922E-01 - progress =-0.000104 -RE_045 = 1.5004225573E-01 + progress = 0.022646 -RE_046 = 1.4854161388E-01 + progress = 0.010001 -RE_047 = 1.4478853566E-01 + progress = 0.025266 -RE_048 = 1.4291585484E-01 + progress = 0.012934 -RE_049 = 1.4168807206E-01 + progress = 0.008591 -RE_050 = 1.3951696948E-01 + progress = 0.015323 -RE_051 = 1.2673151695E-01 + progress = 0.091641 -RE_052 = 1.2187895060E-01 + progress = 0.038290 -RE_053 = 1.1233649768E-01 + progress = 0.078295 -RE_054 = 1.1063526485E-01 + progress = 0.015144 -RE_055 = 1.0915135056E-01 + progress = 0.013413 -RE_056 = 1.0876281661E-01 + progress = 0.003560 -RE_057 = 1.0604921814E-01 + progress = 0.024950 -RE_058 = 1.0540431370E-01 + progress = 0.006081 -RE_059 = 1.0388797414E-01 + progress = 0.014386 -RE_060 = 1.0319181216E-01 + progress = 0.006701 -RE_061 = 1.0357849663E-01 - progress =-0.003747 -RE_062 = 1.0303813910E-01 + progress = 0.005217 -RE_063 = 1.0229321083E-01 + progress = 0.007230 -RE_064 = 1.0238456896E-01 - progress =-0.000893 -RE_065 = 1.0225105419E-01 + progress = 0.001304 -RE_066 = 1.0264978525E-01 - progress =-0.003900 -RE_067 = 1.0205938538E-01 + progress = 0.005752 -RE_068 = 1.0205258115E-01 + progress = 0.000067 -RE_069 = 1.0190784311E-01 + progress = 0.001418 -RE_070 = 1.0199453743E-01 - progress =-0.000851 -RE_071 = 1.0228828259E-01 - progress =-0.002880 -RE_072 = 1.0258828177E-01 - progress =-0.002933 -RE_073 = 1.0296863122E-01 - progress =-0.003708 -RE_074 = 1.0303081447E-01 - progress =-0.000604 -RE_075 = 1.0344236146E-01 - progress =-0.003994 -RE_076 = 1.0373438978E-01 - progress =-0.002823 -RE_077 = 1.0392942704E-01 - progress =-0.001880 -RE_078 = 1.0420255154E-01 - progress =-0.002628 -RE_079 = 1.0441675806E-01 - progress =-0.002056 -RE_080 = 1.0361257365E-01 -+ progress = 0.007702 -RE_081 = 1.0318552375E-01 -+ progress = 0.004122 -RE_082 = 1.0250254369E-01 -+ progress = 0.006619 -RE_083 = 1.0220403768E-01 -+ progress = 0.002912 -RE_084 = 1.0124143860E-01 + progress = 0.009418 -RE_085 = 1.0090850642E-01 + progress = 0.003288 -RE_086 = 9.9429015573E-02 + progress = 0.014662 -RE_087 = 9.4844472820E-02 + progress = 0.046109 -RE_088 = 9.2974814049E-02 + progress = 0.019713 -RE_089 = 8.9378937037E-02 + progress = 0.038676 -RE_090 = 8.8550416044E-02 + progress = 0.009270 -RE_091 = 8.4913342434E-02 + progress = 0.041073 -RE_092 = 8.4905608160E-02 + progress = 0.000091 -RE_093 = 7.4576997083E-02 + progress = 0.121648 -RE_094 = 6.1252451836E-02 + progress = 0.178668 -RE_095 = 5.4873488157E-02 + progress = 0.104142 -RE_096 = 5.3388597197E-02 + progress = 0.027060 -RE_097 = 4.9373083947E-02 + progress = 0.075213 -RE_098 = 4.7983088150E-02 + progress = 0.028153 -RE_099 = 4.4346792652E-02 + progress = 0.075783 -RE_100 = 4.1977918227E-02 + progress = 0.053417 -RE_101 = 3.7454472709E-02 + progress = 0.107758 -RE_102 = 3.3681212818E-02 + progress = 0.100743 -RE_103 = 2.4717556168E-02 + progress = 0.266132 -RE_104 = 2.2986637670E-02 + progress = 0.070028 -RE_105 = 2.1982859522E-02 + progress = 0.043668 -RE_106 = 2.1088024616E-02 + progress = 0.040706 -RE_107 = 2.0077683399E-02 + progress = 0.047911 -RE_108 = 2.0060163331E-02 + progress = 0.000873 -RE_109 = 1.9883521050E-02 + progress = 0.008806 -RE_110 = 1.8934243411E-02 + progress = 0.047742 -RE_111 = 1.8907619385E-02 + progress = 0.001406 -RE_112 = 1.8724971921E-02 + progress = 0.009660 -RE_113 = 1.8140333119E-02 + progress = 0.031222 -RE_114 = 1.7851786820E-02 + progress = 0.015906 -RE_115 = 1.7252199347E-02 + progress = 0.033587 -RE_116 = 1.6895862118E-02 + progress = 0.020655 -RE_117 = 1.6869986039E-02 + progress = 0.001532 -RE_118 = 1.6401655366E-02 + progress = 0.027761 -RE_119 = 1.5292319457E-02 + progress = 0.067636 -RE_120 = 1.4378014139E-02 + progress = 0.059789 -RE_121 = 1.4090061772E-02 + progress = 0.020027 -RE_122 = 1.3624990800E-02 + progress = 0.033007 -RE_123 = 1.3630545627E-02 - progress =-0.000408 -RE_124 = 1.2685157422E-02 + progress = 0.069358 -RE_125 = 1.2626205784E-02 + progress = 0.004647 -RE_126 = 1.2303424153E-02 + progress = 0.025564 -RE_127 = 1.2101183711E-02 + progress = 0.016438 -RE_128 = 1.1981284470E-02 + progress = 0.009908 -RE_129 = 1.1627795218E-02 + progress = 0.029503 -RE_130 = 1.1151335460E-02 + progress = 0.040976 -RE_131 = 1.0262083701E-02 + progress = 0.079744 -RE_132 = 9.9495458432E-03 + progress = 0.030456 -RE_133 = 9.4252965611E-03 + progress = 0.052691 -RE_134 = 9.0014864586E-03 + progress = 0.044965 -RE_135 = 8.9720613546E-03 + progress = 0.003269 -RE_136 = 8.9625038453E-03 + progress = 0.001065 -RE_137 = 8.6448884823E-03 + progress = 0.035438 -RE_138 = 8.5060474696E-03 + progress = 0.016060 -RE_139 = 8.3463970041E-03 + progress = 0.018769 -RE_140 = 8.2939924355E-03 + progress = 0.006279 -RE_141 = 8.3175647551E-03 - progress =-0.002842 -RE_142 = 8.3893673590E-03 - progress =-0.008633 -RE_143 = 8.4727132959E-03 - progress =-0.009935 -RE_144 = 8.4576521771E-03 -+ progress = 0.001778 -RE_145 = 8.4176878726E-03 -+ progress = 0.004725 -RE_146 = 8.4310660670E-03 - progress =-0.001589 -RE_147 = 8.4742220284E-03 - progress =-0.005119 -RE_148 = 8.4435345264E-03 -+ progress = 0.003621 -RE_149 = 8.4435024522E-03 -+ progress = 0.000004 -RE_150 = 8.4792832772E-03 - progress =-0.004238 -RE_151 = 8.4890754792E-03 - progress =-0.001155 -RE_152 = 8.4855212746E-03 -+ progress = 0.000419 -RE_153 = 8.2941070275E-03 -+ progress = 0.022558 -RE_154 = 8.0832552317E-03 + progress = 0.025422 -RE_155 = 8.0548944007E-03 + progress = 0.003509 -RE_156 = 7.9414330312E-03 + progress = 0.014086 -RE_157 = 7.8600743360E-03 + progress = 0.010245 -RE_158 = 7.5741264456E-03 + progress = 0.036380 -RE_159 = 7.4511366785E-03 + progress = 0.016238 -RE_160 = 6.9888711344E-03 + progress = 0.062040 -RE_161 = 6.7306644166E-03 + progress = 0.036945 -RE_162 = 6.4457936402E-03 + progress = 0.042324 -RE_163 = 6.4085609022E-03 + progress = 0.005776 -RE_164 = 6.3692819506E-03 + progress = 0.006129 -RE_165 = 6.2413039645E-03 + progress = 0.020093 -RE_166 = 5.7133699315E-03 + progress = 0.084587 -RE_167 = 5.4658290591E-03 + progress = 0.043327 -RE_168 = 5.3385587567E-03 + progress = 0.023285 -RE_169 = 5.1058254796E-03 + progress = 0.043595 -RE_170 = 4.5559809989E-03 + progress = 0.107690 -RE_171 = 4.2548152578E-03 + progress = 0.066103 -RE_172 = 4.0911583577E-03 + progress = 0.038464 -RE_173 = 4.0009631015E-03 + progress = 0.022046 -RE_174 = 3.9303772681E-03 + progress = 0.017642 -RE_175 = 3.5327969661E-03 + progress = 0.101156 -RE_176 = 3.5167920666E-03 + progress = 0.004530 -RE_177 = 3.5297718509E-03 - progress =-0.003691 -RE_178 = 3.0614316699E-03 + progress = 0.132683 -RE_179 = 3.0633656535E-03 - progress =-0.000632 -RE_180 = 2.4648326464E-03 + progress = 0.195384 -RE_181 = 1.3699441669E-03 + progress = 0.444204 -RE_182 = 1.3221115174E-03 + progress = 0.034916 -RE_183 = 9.9048685786E-04 + progress = 0.250830 -RE_184 = 7.9253742794E-04 + progress = 0.199851 -RE_185 = 8.0020483698E-04 - progress =-0.009675 -RE_186 = 7.0625434723E-04 + progress = 0.117408 -RE_187 = 6.5378240407E-04 + progress = 0.074296 -RE_188 = 6.3479326655E-04 + progress = 0.029045 -RE_189 = 6.1593204356E-04 + progress = 0.029712 -RE_190 = 6.0451247381E-04 + progress = 0.018540 -RE_191 = 5.2070611976E-04 + progress = 0.138635 -RE_192 = 4.6899102312E-04 + progress = 0.099317 -RE_193 = 4.1149547008E-04 + progress = 0.122594 -RE_194 = 3.9239191233E-04 + progress = 0.046425 -RE_195 = 3.8626310115E-04 + progress = 0.015619 -RE_196 = 3.6149527977E-04 + progress = 0.064122 -RE_197 = 3.4522624919E-04 + progress = 0.045005 -RE_198 = 3.4578503091E-04 - progress =-0.001619 -RE_199 = 3.4363272615E-04 + progress = 0.006224 -RE_200 = 3.3870410278E-04 + progress = 0.014343 -RE_201 = 3.3596548351E-04 + progress = 0.008086 -RE_202 = 3.3527272650E-04 + progress = 0.002062 -RE_203 = 3.3544836604E-04 - progress =-0.000524 -RE_204 = 3.3546174546E-04 - progress =-0.000040 -RE_205 = 3.3550513649E-04 - progress =-0.000129 -RE_206 = 3.3502706510E-04 + progress = 0.001425 -RE_207 = 3.3417229849E-04 + progress = 0.002551 -RE_208 = 3.3342759606E-04 + progress = 0.002228 -RE_209 = 3.3260320528E-04 + progress = 0.002472 -RE_210 = 3.3175977645E-04 + progress = 0.002536 -RE_211 = 3.1414066875E-04 + progress = 0.053108 -RE_212 = 3.1081248206E-04 + progress = 0.010595 -RE_213 = 3.0856329280E-04 + progress = 0.007236 -RE_214 = 3.0219233048E-04 + progress = 0.020647 -RE_215 = 2.9768800726E-04 + progress = 0.014905 -RE_216 = 2.7970553273E-04 + progress = 0.060407 -RE_217 = 2.5303802205E-04 + progress = 0.095341 -RE_218 = 1.7144932839E-04 + progress = 0.322436 -RE_219 = 1.2620479141E-04 + progress = 0.263895 -RE_220 = 1.1265727984E-04 + progress = 0.107345 -RE_221 = 1.1143451590E-04 + progress = 0.010854 -RE_222 = 7.7439513237E-05 + progress = 0.305067 -RE_223 = 6.9087686252E-05 + progress = 0.107850 -RE_224 = 5.9363378899E-05 + progress = 0.140753 -RE_225 = 5.6521517125E-05 + progress = 0.047872 -RE_226 = 5.5686807015E-05 + progress = 0.014768 -RE_227 = 5.2574200955E-05 + progress = 0.055895 -RE_228 = 4.9294642584E-05 + progress = 0.062380 -RE_229 = 3.5772616214E-05 + progress = 0.274310 -RE_230 = 2.7624396210E-05 + progress = 0.227778 -RE_231 = 2.1884601982E-05 + progress = 0.207780 -RE_232 = 2.1897512177E-05 - progress =-0.000590 -RE_233 = 2.1417765423E-05 + progress = 0.021909 -RE_234 = 2.1663928294E-05 - progress =-0.011493 -RE_235 = 2.2611660130E-05 - progress =-0.043747 -RE_236 = 2.3311968904E-05 - progress =-0.030971 -RE_237 = 2.3885844188E-05 - progress =-0.024617 -RE_238 = 2.2628737804E-05 -+ progress = 0.052630 -RE_239 = 1.7491980082E-05 + progress = 0.227002 -RE_240 = 1.4154238902E-05 + progress = 0.190816 -RE_241 = 1.3290779054E-05 + progress = 0.061004 -RE_242 = 1.1654103557E-05 + progress = 0.123144 -RE_243 = 1.1050336167E-05 + progress = 0.051807 -RE_244 = 8.6010902877E-06 + progress = 0.221644 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 244 -Total number of matrix-vector products: 244 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0826 ---Everything below is processor times-- -Total time: 0.0794 - Initialization time: 0.0136 - init interaction: 0.0000 - init Dmatrix: 0.0019 - FFT setup: 0.0111 - make particle: 0.0001 - Internal fields: 0.0651 - one solution: 0.0651 - matvec products: 0.0604 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.12/CrossSec-Y deleted file mode 100644 index 8b49bec3..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.421153206e-24 -Qext = 8.059875017e-29 -Cabs = 8.447684511e-25 -Qabs = 4.790988124e-29 -Cenh = 1.4211532063E-24 -Crad = 5.7638475526E-25 - -EELS and Cathodoluminescence - -Peels = 3.2799793584E-03 -Pcl = 1.3302788829E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.12/log deleted file mode 100644 index d4703e5c..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.12/log +++ /dev/null @@ -1,374 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.12 -grid 7 -lambda 397.38525135772835 -m 0.05 2.07 ' -lambda: 397.3852514 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 0.05+2.07i -Dipoles/lambda: 18.5446 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.184539325 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:5411.450435+277.7419595i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 7.9197107511E-01 + progress = 0.208029 -RE_002 = 7.4546235942E-01 + progress = 0.058725 -RE_003 = 7.6952126677E-01 - progress =-0.032274 -RE_004 = 7.6163108619E-01 -+ progress = 0.010253 -RE_005 = 7.5033846009E-01 -+ progress = 0.014827 -RE_006 = 7.3048841863E-01 + progress = 0.026455 -RE_007 = 6.3821912034E-01 + progress = 0.126312 -RE_008 = 5.7328858017E-01 + progress = 0.101737 -RE_009 = 5.3877156545E-01 + progress = 0.060209 -RE_010 = 4.8747106165E-01 + progress = 0.095218 -RE_011 = 4.7016576860E-01 + progress = 0.035500 -RE_012 = 4.3339003385E-01 + progress = 0.078219 -RE_013 = 4.2389098969E-01 + progress = 0.021918 -RE_014 = 4.0498968101E-01 + progress = 0.044590 -RE_015 = 4.0120541543E-01 + progress = 0.009344 -RE_016 = 3.9721530864E-01 + progress = 0.009945 -RE_017 = 3.9279318304E-01 + progress = 0.011133 -RE_018 = 3.9082031853E-01 + progress = 0.005023 -RE_019 = 3.9221353139E-01 - progress =-0.003565 -RE_020 = 3.8332066394E-01 + progress = 0.022674 -RE_021 = 3.8277953089E-01 + progress = 0.001412 -RE_022 = 3.8301631997E-01 - progress =-0.000619 -RE_023 = 3.8468461412E-01 - progress =-0.004356 -RE_024 = 3.8620900222E-01 - progress =-0.003963 -RE_025 = 3.8914806885E-01 - progress =-0.007610 -RE_026 = 3.8899165499E-01 -+ progress = 0.000402 -RE_027 = 3.8328205730E-01 -+ progress = 0.014678 -RE_028 = 3.8333858522E-01 - progress =-0.000147 -RE_029 = 3.7927457864E-01 + progress = 0.010602 -RE_030 = 3.7704069403E-01 + progress = 0.005890 -RE_031 = 3.7682878145E-01 + progress = 0.000562 -RE_032 = 3.6953444124E-01 + progress = 0.019357 -RE_033 = 3.6909584770E-01 + progress = 0.001187 -RE_034 = 3.6906172979E-01 + progress = 0.000092 -RE_035 = 3.6484684406E-01 + progress = 0.011421 -RE_036 = 3.6475654611E-01 + progress = 0.000247 -RE_037 = 3.6093456682E-01 + progress = 0.010478 -RE_038 = 3.5111924957E-01 + progress = 0.027194 -RE_039 = 3.4623904348E-01 + progress = 0.013899 -RE_040 = 3.3553864343E-01 + progress = 0.030905 -RE_041 = 3.2981807235E-01 + progress = 0.017049 -RE_042 = 3.2615625081E-01 + progress = 0.011103 -RE_043 = 3.2276536429E-01 + progress = 0.010397 -RE_044 = 3.2254856158E-01 + progress = 0.000672 -RE_045 = 3.2207489785E-01 + progress = 0.001469 -RE_046 = 3.1828427834E-01 + progress = 0.011769 -RE_047 = 2.9991213860E-01 + progress = 0.057722 -RE_048 = 2.8690116041E-01 + progress = 0.043383 -RE_049 = 2.7610468690E-01 + progress = 0.037631 -RE_050 = 2.7381389367E-01 + progress = 0.008297 -RE_051 = 2.5980358947E-01 + progress = 0.051167 -RE_052 = 2.4786407240E-01 + progress = 0.045956 -RE_053 = 2.2959369314E-01 + progress = 0.073711 -RE_054 = 2.2811049953E-01 + progress = 0.006460 -RE_055 = 2.2259538318E-01 + progress = 0.024177 -RE_056 = 2.2116316688E-01 + progress = 0.006434 -RE_057 = 2.1924708631E-01 + progress = 0.008664 -RE_058 = 2.1863464641E-01 + progress = 0.002793 -RE_059 = 2.1500105407E-01 + progress = 0.016619 -RE_060 = 2.0920506737E-01 + progress = 0.026958 -RE_061 = 2.0654857766E-01 + progress = 0.012698 -RE_062 = 2.0278724276E-01 + progress = 0.018210 -RE_063 = 2.0183878052E-01 + progress = 0.004677 -RE_064 = 1.9634330785E-01 + progress = 0.027227 -RE_065 = 1.8792810646E-01 + progress = 0.042860 -RE_066 = 1.8183544842E-01 + progress = 0.032420 -RE_067 = 1.7742551632E-01 + progress = 0.024252 -RE_068 = 1.7515056686E-01 + progress = 0.012822 -RE_069 = 1.7377081015E-01 + progress = 0.007878 -RE_070 = 1.7009907520E-01 + progress = 0.021130 -RE_071 = 1.6831930801E-01 + progress = 0.010463 -RE_072 = 1.6379809238E-01 + progress = 0.026861 -RE_073 = 1.6200487708E-01 + progress = 0.010948 -RE_074 = 1.6199801245E-01 + progress = 0.000042 -RE_075 = 1.6149924283E-01 + progress = 0.003079 -RE_076 = 1.6141593164E-01 + progress = 0.000516 -RE_077 = 1.6133019154E-01 + progress = 0.000531 -RE_078 = 1.6161451002E-01 - progress =-0.001762 -RE_079 = 1.6198248956E-01 - progress =-0.002277 -RE_080 = 1.6137347075E-01 -+ progress = 0.003760 -RE_081 = 1.6085971717E-01 + progress = 0.003184 -RE_082 = 1.6067842120E-01 + progress = 0.001127 -RE_083 = 1.6080145234E-01 - progress =-0.000766 -RE_084 = 1.6044765683E-01 + progress = 0.002200 -RE_085 = 1.6029087127E-01 + progress = 0.000977 -RE_086 = 1.5870936999E-01 + progress = 0.009866 -RE_087 = 1.5739107957E-01 + progress = 0.008306 -RE_088 = 1.5632956399E-01 + progress = 0.006744 -RE_089 = 1.5544293486E-01 + progress = 0.005672 -RE_090 = 1.5462458181E-01 + progress = 0.005265 -RE_091 = 1.5443657097E-01 + progress = 0.001216 -RE_092 = 1.5419373884E-01 + progress = 0.001572 -RE_093 = 1.5296328511E-01 + progress = 0.007980 -RE_094 = 1.4274380299E-01 + progress = 0.066810 -RE_095 = 1.4229213771E-01 + progress = 0.003164 -RE_096 = 1.3697378383E-01 + progress = 0.037376 -RE_097 = 1.3134107312E-01 + progress = 0.041123 -RE_098 = 1.2872744728E-01 + progress = 0.019900 -RE_099 = 1.2422095973E-01 + progress = 0.035008 -RE_100 = 1.2003921811E-01 + progress = 0.033664 -RE_101 = 1.1700918182E-01 + progress = 0.025242 -RE_102 = 1.1398125858E-01 + progress = 0.025878 -RE_103 = 1.0911143420E-01 + progress = 0.042725 -RE_104 = 1.0419793485E-01 + progress = 0.045032 -RE_105 = 9.7143509816E-02 + progress = 0.067702 -RE_106 = 8.9701786294E-02 + progress = 0.076605 -RE_107 = 8.5159216197E-02 + progress = 0.050641 -RE_108 = 7.9223142141E-02 + progress = 0.069706 -RE_109 = 7.7064534096E-02 + progress = 0.027247 -RE_110 = 7.5978291788E-02 + progress = 0.014095 -RE_111 = 7.5876695210E-02 + progress = 0.001337 -RE_112 = 7.3805928562E-02 + progress = 0.027291 -RE_113 = 7.2889339628E-02 + progress = 0.012419 -RE_114 = 7.1710967304E-02 + progress = 0.016167 -RE_115 = 7.0741310072E-02 + progress = 0.013522 -RE_116 = 7.0183447448E-02 + progress = 0.007886 -RE_117 = 6.8828138792E-02 + progress = 0.019311 -RE_118 = 6.8710317455E-02 + progress = 0.001712 -RE_119 = 6.8650817513E-02 + progress = 0.000866 -RE_120 = 6.8000194962E-02 + progress = 0.009477 -RE_121 = 6.7392304580E-02 + progress = 0.008940 -RE_122 = 6.7047478670E-02 + progress = 0.005117 -RE_123 = 6.7007906858E-02 + progress = 0.000590 -RE_124 = 6.6503894593E-02 + progress = 0.007522 -RE_125 = 6.6380985735E-02 + progress = 0.001848 -RE_126 = 6.6200829049E-02 + progress = 0.002714 -RE_127 = 6.6068806532E-02 + progress = 0.001994 -RE_128 = 6.6016267624E-02 + progress = 0.000795 -RE_129 = 6.5875582237E-02 + progress = 0.002131 -RE_130 = 6.5643805275E-02 + progress = 0.003518 -RE_131 = 6.5348687437E-02 + progress = 0.004496 -RE_132 = 6.5137958415E-02 + progress = 0.003225 -RE_133 = 6.5003173954E-02 + progress = 0.002069 -RE_134 = 6.4874425377E-02 + progress = 0.001981 -RE_135 = 6.4831156000E-02 + progress = 0.000667 -RE_136 = 6.4794281322E-02 + progress = 0.000569 -RE_137 = 6.4323244644E-02 + progress = 0.007270 -RE_138 = 6.3578144479E-02 + progress = 0.011584 -RE_139 = 6.2768200064E-02 + progress = 0.012739 -RE_140 = 6.1553356181E-02 + progress = 0.019354 -RE_141 = 6.0801798703E-02 + progress = 0.012210 -RE_142 = 6.0123966582E-02 + progress = 0.011148 -RE_143 = 5.9729406460E-02 + progress = 0.006562 -RE_144 = 5.9512094074E-02 + progress = 0.003638 -RE_145 = 5.9152877937E-02 + progress = 0.006036 -RE_146 = 5.9139129107E-02 + progress = 0.000232 -RE_147 = 5.9150916103E-02 - progress =-0.000199 -RE_148 = 5.9177046150E-02 - progress =-0.000442 -RE_149 = 5.9149332120E-02 -+ progress = 0.000468 -RE_150 = 5.9145578364E-02 -+ progress = 0.000063 -RE_151 = 5.8775821705E-02 + progress = 0.006252 -RE_152 = 5.8563489361E-02 + progress = 0.003613 -RE_153 = 5.7040893322E-02 + progress = 0.025999 -RE_154 = 5.3558090709E-02 + progress = 0.061058 -RE_155 = 5.0410567028E-02 + progress = 0.058768 -RE_156 = 5.0099397833E-02 + progress = 0.006173 -RE_157 = 4.8103665091E-02 + progress = 0.039835 -RE_158 = 4.6205210017E-02 + progress = 0.039466 -RE_159 = 4.5899904428E-02 + progress = 0.006608 -RE_160 = 4.5973367583E-02 - progress =-0.001601 -RE_161 = 4.5494479446E-02 + progress = 0.010417 -RE_162 = 4.5370165353E-02 + progress = 0.002733 -RE_163 = 4.3968423245E-02 + progress = 0.030896 -RE_164 = 4.3285944546E-02 + progress = 0.015522 -RE_165 = 4.2480563602E-02 + progress = 0.018606 -RE_166 = 4.2442150547E-02 + progress = 0.000904 -RE_167 = 4.2380276944E-02 + progress = 0.001458 -RE_168 = 4.2304732920E-02 + progress = 0.001783 -RE_169 = 4.2255282672E-02 + progress = 0.001169 -RE_170 = 4.2099850086E-02 + progress = 0.003678 -RE_171 = 4.1962015358E-02 + progress = 0.003274 -RE_172 = 4.1840449084E-02 + progress = 0.002897 -RE_173 = 4.1838807942E-02 + progress = 0.000039 -RE_174 = 4.1635795951E-02 + progress = 0.004852 -RE_175 = 4.1595484946E-02 + progress = 0.000968 -RE_176 = 4.1321630560E-02 + progress = 0.006584 -RE_177 = 4.1268902178E-02 + progress = 0.001276 -RE_178 = 4.0303348597E-02 + progress = 0.023397 -RE_179 = 3.8672662716E-02 + progress = 0.040460 -RE_180 = 3.7441993002E-02 + progress = 0.031823 -RE_181 = 3.6415935563E-02 + progress = 0.027404 -RE_182 = 3.5199042330E-02 + progress = 0.033417 -RE_183 = 3.4585995430E-02 + progress = 0.017417 -RE_184 = 3.3531138773E-02 + progress = 0.030500 -RE_185 = 2.8898277066E-02 + progress = 0.138166 -RE_186 = 2.7318741431E-02 + progress = 0.054658 -RE_187 = 2.5806937599E-02 + progress = 0.055339 -RE_188 = 2.2411132070E-02 + progress = 0.131585 -RE_189 = 2.1433917534E-02 + progress = 0.043604 -RE_190 = 2.1077787866E-02 + progress = 0.016615 -RE_191 = 2.1072522271E-02 + progress = 0.000250 -RE_192 = 2.1078606325E-02 - progress =-0.000289 -RE_193 = 1.9305153397E-02 + progress = 0.084135 -RE_194 = 1.8516730265E-02 + progress = 0.040840 -RE_195 = 1.8364979628E-02 + progress = 0.008195 -RE_196 = 1.7812789012E-02 + progress = 0.030068 -RE_197 = 1.7435455985E-02 + progress = 0.021183 -RE_198 = 1.6798034170E-02 + progress = 0.036559 -RE_199 = 1.6653435884E-02 + progress = 0.008608 -RE_200 = 1.6134759924E-02 + progress = 0.031145 -RE_201 = 1.5357366557E-02 + progress = 0.048181 -RE_202 = 1.5202860198E-02 + progress = 0.010061 -RE_203 = 1.4813278864E-02 + progress = 0.025626 -RE_204 = 1.4189426687E-02 + progress = 0.042114 -RE_205 = 1.3212736251E-02 + progress = 0.068832 -RE_206 = 1.2938712569E-02 + progress = 0.020739 -RE_207 = 1.2710448941E-02 + progress = 0.017642 -RE_208 = 1.2578740453E-02 + progress = 0.010362 -RE_209 = 1.2264501260E-02 + progress = 0.024982 -RE_210 = 1.1905411549E-02 + progress = 0.029279 -RE_211 = 1.1764121026E-02 + progress = 0.011868 -RE_212 = 1.1204347150E-02 + progress = 0.047583 -RE_213 = 1.1125848730E-02 + progress = 0.007006 -RE_214 = 1.0857307004E-02 + progress = 0.024137 -RE_215 = 1.0562556909E-02 + progress = 0.027148 -RE_216 = 1.0404689207E-02 + progress = 0.014946 -RE_217 = 1.0278241638E-02 + progress = 0.012153 -RE_218 = 1.0201865472E-02 + progress = 0.007431 -RE_219 = 1.0045781366E-02 + progress = 0.015300 -RE_220 = 9.9800578619E-03 + progress = 0.006542 -RE_221 = 9.9512389988E-03 + progress = 0.002888 -RE_222 = 8.9165015314E-03 + progress = 0.103981 -RE_223 = 8.5297544516E-03 + progress = 0.043374 -RE_224 = 8.3879689332E-03 + progress = 0.016622 -RE_225 = 6.8963460347E-03 + progress = 0.177829 -RE_226 = 6.0801565076E-03 + progress = 0.118351 -RE_227 = 5.9518638770E-03 + progress = 0.021100 -RE_228 = 5.7998303817E-03 + progress = 0.025544 -RE_229 = 5.7652425878E-03 + progress = 0.005964 -RE_230 = 5.7505511877E-03 + progress = 0.002548 -RE_231 = 5.7627866048E-03 - progress =-0.002128 -RE_232 = 5.6977081862E-03 + progress = 0.011293 -RE_233 = 5.6846459611E-03 + progress = 0.002293 -RE_234 = 5.6787667173E-03 + progress = 0.001034 -RE_235 = 5.6347822482E-03 + progress = 0.007745 -RE_236 = 5.5511540622E-03 + progress = 0.014841 -RE_237 = 5.4493335262E-03 + progress = 0.018342 -RE_238 = 5.4224757959E-03 + progress = 0.004929 -RE_239 = 5.3764800899E-03 + progress = 0.008482 -RE_240 = 5.2637195088E-03 + progress = 0.020973 -RE_241 = 5.2122421070E-03 + progress = 0.009780 -RE_242 = 5.1143467765E-03 + progress = 0.018782 -RE_243 = 4.8776863101E-03 + progress = 0.046274 -RE_244 = 4.5368954558E-03 + progress = 0.069867 -RE_245 = 4.1459781616E-03 + progress = 0.086164 -RE_246 = 3.8278680132E-03 + progress = 0.076727 -RE_247 = 3.5855019968E-03 + progress = 0.063316 -RE_248 = 3.5128443247E-03 + progress = 0.020264 -RE_249 = 2.3909072924E-03 + progress = 0.319381 -RE_250 = 1.9569800975E-03 + progress = 0.181491 -RE_251 = 1.8579705839E-03 + progress = 0.050593 -RE_252 = 1.7775017701E-03 + progress = 0.043310 -RE_253 = 1.7060178085E-03 + progress = 0.040216 -RE_254 = 1.6931809275E-03 + progress = 0.007524 -RE_255 = 1.6873299184E-03 + progress = 0.003456 -RE_256 = 1.6790845539E-03 + progress = 0.004887 -RE_257 = 1.6718037559E-03 + progress = 0.004336 -RE_258 = 1.6746999951E-03 - progress =-0.001732 -RE_259 = 1.6631257132E-03 + progress = 0.006911 -RE_260 = 1.6217722718E-03 + progress = 0.024865 -RE_261 = 1.5503778772E-03 + progress = 0.044022 -RE_262 = 1.4198673567E-03 + progress = 0.084180 -RE_263 = 1.3643877235E-03 + progress = 0.039074 -RE_264 = 1.0643733679E-03 + progress = 0.219889 -RE_265 = 1.0357325647E-03 + progress = 0.026909 -RE_266 = 9.8029445452E-04 + progress = 0.053526 -RE_267 = 9.6352944319E-04 + progress = 0.017102 -RE_268 = 5.5555781442E-04 + progress = 0.423414 -RE_269 = 5.1520014287E-04 + progress = 0.072644 -RE_270 = 4.0186965681E-04 + progress = 0.219974 -RE_271 = 3.7614667072E-04 + progress = 0.064008 -RE_272 = 3.4830383665E-04 + progress = 0.074021 -RE_273 = 3.5291530559E-04 - progress =-0.013240 -RE_274 = 3.5450579571E-04 - progress =-0.004507 -RE_275 = 3.5204319335E-04 -+ progress = 0.006947 -RE_276 = 3.5476572515E-04 - progress =-0.007734 -RE_277 = 3.5003568262E-04 -+ progress = 0.013333 -RE_278 = 3.5088477226E-04 - progress =-0.002426 -RE_279 = 3.4474297700E-04 + progress = 0.017504 -RE_280 = 3.4572724157E-04 - progress =-0.002855 -RE_281 = 3.3432775574E-04 + progress = 0.032972 -RE_282 = 2.3282735692E-04 + progress = 0.303595 -RE_283 = 2.1039422995E-04 + progress = 0.096351 -RE_284 = 2.0290765792E-04 + progress = 0.035584 -RE_285 = 1.7267547681E-04 + progress = 0.148995 -RE_286 = 1.6554542055E-04 + progress = 0.041292 -RE_287 = 1.6535814248E-04 + progress = 0.001131 -RE_288 = 1.6368684558E-04 + progress = 0.010107 -RE_289 = 1.5601878800E-04 + progress = 0.046846 -RE_290 = 1.5246697178E-04 + progress = 0.022765 -RE_291 = 1.4693592698E-04 + progress = 0.036277 -RE_292 = 1.2135193933E-04 + progress = 0.174117 -RE_293 = 1.2386008571E-04 - progress =-0.020668 -RE_294 = 1.2551406047E-04 - progress =-0.013354 -RE_295 = 1.0997196926E-04 + progress = 0.123827 -RE_296 = 1.0815747804E-04 + progress = 0.016500 -RE_297 = 1.0849229830E-04 - progress =-0.003096 -RE_298 = 1.0879202827E-04 - progress =-0.002763 -RE_299 = 1.0637616025E-04 + progress = 0.022206 -RE_300 = 1.0401751772E-04 + progress = 0.022173 -RE_301 = 1.0047383816E-04 + progress = 0.034068 -RE_302 = 9.8336253810E-05 + progress = 0.021275 -RE_303 = 9.7610003000E-05 + progress = 0.007385 -RE_304 = 9.6000039232E-05 + progress = 0.016494 -RE_305 = 9.4240575074E-05 + progress = 0.018328 -RE_306 = 9.4052108137E-05 + progress = 0.002000 -RE_307 = 7.8838149010E-05 + progress = 0.161761 -RE_308 = 7.3920952499E-05 + progress = 0.062371 -RE_309 = 6.2815220813E-05 + progress = 0.150238 -RE_310 = 4.7684185047E-05 + progress = 0.240882 -RE_311 = 8.9034777037E-06 + progress = 0.813282 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 311 -Total number of matrix-vector products: 311 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1047 ---Everything below is processor times-- -Total time: 0.0985 - Initialization time: 0.0139 - init interaction: 0.0000 - init Dmatrix: 0.0020 - FFT setup: 0.0112 - make particle: 0.0001 - Internal fields: 0.0839 - one solution: 0.0839 - matvec products: 0.0780 - incident beam: 0.0001 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0002 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.25/CrossSec-Y deleted file mode 100644 index d9f2e2f9..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.25/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.538103206e-24 -Qext = 8.723140864e-29 -Cabs = 1.093784624e-24 -Qabs = 6.203249112e-29 -Cenh = 1.5381032065E-24 -Crad = 4.4431858240E-25 - -EELS and Cathodoluminescence - -Peels = 3.4079006233E-03 -Pcl = 9.8445511818E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.25/log deleted file mode 100644 index 2c97afd0..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.25/log +++ /dev/null @@ -1,349 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.25 -grid 7 -lambda 381.4898413034192 -m 0.05 1.86 ' -lambda: 381.4898413 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 0.05+1.86i -Dipoles/lambda: 17.8029 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.233895131 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:7107.907188+607.4728278i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 8.4819804604E-01 + progress = 0.151802 -RE_002 = 7.8724122172E-01 + progress = 0.071866 -RE_003 = 8.1289830100E-01 - progress =-0.032591 -RE_004 = 8.1696697820E-01 - progress =-0.005005 -RE_005 = 8.1840294199E-01 - progress =-0.001758 -RE_006 = 8.0302547495E-01 -+ progress = 0.018790 -RE_007 = 7.1137306396E-01 + progress = 0.114134 -RE_008 = 6.7339424235E-01 + progress = 0.053388 -RE_009 = 6.0848289660E-01 + progress = 0.096394 -RE_010 = 5.4463453759E-01 + progress = 0.104930 -RE_011 = 5.3070959803E-01 + progress = 0.025567 -RE_012 = 4.9689946843E-01 + progress = 0.063707 -RE_013 = 4.8949373479E-01 + progress = 0.014904 -RE_014 = 4.7976504440E-01 + progress = 0.019875 -RE_015 = 4.8249434935E-01 - progress =-0.005689 -RE_016 = 4.6887261563E-01 + progress = 0.028232 -RE_017 = 4.5756895372E-01 + progress = 0.024108 -RE_018 = 4.4748456812E-01 + progress = 0.022039 -RE_019 = 4.4849129733E-01 - progress =-0.002250 -RE_020 = 4.3660331171E-01 + progress = 0.026507 -RE_021 = 4.3616482406E-01 + progress = 0.001004 -RE_022 = 4.3522262636E-01 + progress = 0.002160 -RE_023 = 4.3650831739E-01 - progress =-0.002954 -RE_024 = 4.3285329432E-01 + progress = 0.008373 -RE_025 = 4.3090054013E-01 + progress = 0.004511 -RE_026 = 4.3094940596E-01 - progress =-0.000113 -RE_027 = 4.3159207995E-01 - progress =-0.001491 -RE_028 = 4.3130049553E-01 -+ progress = 0.000676 -RE_029 = 4.3083195093E-01 + progress = 0.001086 -RE_030 = 4.3088329837E-01 - progress =-0.000119 -RE_031 = 4.3002851707E-01 + progress = 0.001984 -RE_032 = 4.2968477324E-01 + progress = 0.000799 -RE_033 = 4.2989885777E-01 - progress =-0.000498 -RE_034 = 4.3006441232E-01 - progress =-0.000385 -RE_035 = 4.2579315876E-01 + progress = 0.009932 -RE_036 = 4.2579220926E-01 + progress = 0.000002 -RE_037 = 4.2323116222E-01 + progress = 0.006015 -RE_038 = 4.2183322232E-01 + progress = 0.003303 -RE_039 = 4.2193701343E-01 - progress =-0.000246 -RE_040 = 4.1707916877E-01 + progress = 0.011513 -RE_041 = 4.1251372933E-01 + progress = 0.010946 -RE_042 = 4.0998895700E-01 + progress = 0.006120 -RE_043 = 4.0858307786E-01 + progress = 0.003429 -RE_044 = 4.0766690703E-01 + progress = 0.002242 -RE_045 = 4.0587122075E-01 + progress = 0.004405 -RE_046 = 4.0391040517E-01 + progress = 0.004831 -RE_047 = 3.9628732361E-01 + progress = 0.018873 -RE_048 = 3.9548334771E-01 + progress = 0.002029 -RE_049 = 3.8890792080E-01 + progress = 0.016626 -RE_050 = 3.8401506739E-01 + progress = 0.012581 -RE_051 = 3.6850156600E-01 + progress = 0.040398 -RE_052 = 3.6399086916E-01 + progress = 0.012241 -RE_053 = 3.4476671217E-01 + progress = 0.052815 -RE_054 = 3.3990901085E-01 + progress = 0.014090 -RE_055 = 3.2948562509E-01 + progress = 0.030665 -RE_056 = 3.2701292320E-01 + progress = 0.007505 -RE_057 = 3.2385671915E-01 + progress = 0.009652 -RE_058 = 3.2370779430E-01 + progress = 0.000460 -RE_059 = 3.2308201553E-01 + progress = 0.001933 -RE_060 = 3.1672106527E-01 + progress = 0.019688 -RE_061 = 3.1081951061E-01 + progress = 0.018633 -RE_062 = 3.0557279986E-01 + progress = 0.016880 -RE_063 = 3.0473357999E-01 + progress = 0.002746 -RE_064 = 3.0111156905E-01 + progress = 0.011886 -RE_065 = 2.9830515914E-01 + progress = 0.009320 -RE_066 = 2.9124741809E-01 + progress = 0.023659 -RE_067 = 2.8620698131E-01 + progress = 0.017306 -RE_068 = 2.8264197119E-01 + progress = 0.012456 -RE_069 = 2.8034454242E-01 + progress = 0.008128 -RE_070 = 2.7871273277E-01 + progress = 0.005821 -RE_071 = 2.7808318962E-01 + progress = 0.002259 -RE_072 = 2.7709429301E-01 + progress = 0.003556 -RE_073 = 2.7704799030E-01 + progress = 0.000167 -RE_074 = 2.7497232945E-01 + progress = 0.007492 -RE_075 = 2.7414533960E-01 + progress = 0.003008 -RE_076 = 2.7393892623E-01 + progress = 0.000753 -RE_077 = 2.7234212937E-01 + progress = 0.005829 -RE_078 = 2.7146383313E-01 + progress = 0.003225 -RE_079 = 2.6939161276E-01 + progress = 0.007634 -RE_080 = 2.6793182391E-01 + progress = 0.005419 -RE_081 = 2.6596509187E-01 + progress = 0.007340 -RE_082 = 2.6411522940E-01 + progress = 0.006955 -RE_083 = 2.5691529886E-01 + progress = 0.027261 -RE_084 = 2.4822796428E-01 + progress = 0.033814 -RE_085 = 2.4206004625E-01 + progress = 0.024848 -RE_086 = 2.1990237436E-01 + progress = 0.091538 -RE_087 = 2.0260789070E-01 + progress = 0.078646 -RE_088 = 1.9928765294E-01 + progress = 0.016388 -RE_089 = 1.8484342699E-01 + progress = 0.072479 -RE_090 = 1.8234039164E-01 + progress = 0.013541 -RE_091 = 1.7413088290E-01 + progress = 0.045023 -RE_092 = 1.6663041562E-01 + progress = 0.043074 -RE_093 = 1.4938674807E-01 + progress = 0.103485 -RE_094 = 1.4980865956E-01 - progress =-0.002824 -RE_095 = 1.4949537039E-01 -+ progress = 0.002091 -RE_096 = 1.4878367357E-01 + progress = 0.004761 -RE_097 = 1.4597993835E-01 + progress = 0.018844 -RE_098 = 1.3859186130E-01 + progress = 0.050610 -RE_099 = 1.3878192669E-01 - progress =-0.001371 -RE_100 = 1.3625545876E-01 + progress = 0.018205 -RE_101 = 1.3246371401E-01 + progress = 0.027828 -RE_102 = 1.1989482277E-01 + progress = 0.094886 -RE_103 = 1.1371317511E-01 + progress = 0.051559 -RE_104 = 1.0814962837E-01 + progress = 0.048926 -RE_105 = 1.0431618624E-01 + progress = 0.035446 -RE_106 = 1.0314006180E-01 + progress = 0.011275 -RE_107 = 9.3356644695E-02 + progress = 0.094856 -RE_108 = 9.2424517920E-02 + progress = 0.009985 -RE_109 = 9.3262966641E-02 - progress =-0.009072 -RE_110 = 8.6612570549E-02 + progress = 0.071308 -RE_111 = 8.2126383691E-02 + progress = 0.051796 -RE_112 = 8.2149181416E-02 - progress =-0.000278 -RE_113 = 7.9225761093E-02 + progress = 0.035587 -RE_114 = 7.8508741545E-02 + progress = 0.009050 -RE_115 = 7.8253911916E-02 + progress = 0.003246 -RE_116 = 7.8972130413E-02 - progress =-0.009178 -RE_117 = 7.9403309025E-02 - progress =-0.005460 -RE_118 = 8.0405952823E-02 - progress =-0.012627 -RE_119 = 7.9648272422E-02 -+ progress = 0.009423 -RE_120 = 7.9206664667E-02 -+ progress = 0.005544 -RE_121 = 7.8777717995E-02 -+ progress = 0.005416 -RE_122 = 7.9627528065E-02 - progress =-0.010787 -RE_123 = 7.8771638925E-02 -+ progress = 0.010749 -RE_124 = 7.7748485867E-02 + progress = 0.012989 -RE_125 = 7.4004892585E-02 + progress = 0.048150 -RE_126 = 7.2821902481E-02 + progress = 0.015985 -RE_127 = 7.2088802830E-02 + progress = 0.010067 -RE_128 = 7.1502604932E-02 + progress = 0.008132 -RE_129 = 7.0487934901E-02 + progress = 0.014191 -RE_130 = 7.0334255365E-02 + progress = 0.002180 -RE_131 = 6.7994021634E-02 + progress = 0.033273 -RE_132 = 5.9713231790E-02 + progress = 0.121787 -RE_133 = 5.8149030789E-02 + progress = 0.026195 -RE_134 = 5.6702204903E-02 + progress = 0.024881 -RE_135 = 5.5452803102E-02 + progress = 0.022034 -RE_136 = 5.1563006104E-02 + progress = 0.070146 -RE_137 = 4.8163527401E-02 + progress = 0.065929 -RE_138 = 4.6350555221E-02 + progress = 0.037642 -RE_139 = 4.5202239480E-02 + progress = 0.024775 -RE_140 = 4.4657339675E-02 + progress = 0.012055 -RE_141 = 4.4387050573E-02 + progress = 0.006053 -RE_142 = 4.4583053192E-02 - progress =-0.004416 -RE_143 = 4.4567769220E-02 -+ progress = 0.000343 -RE_144 = 4.4770148265E-02 - progress =-0.004541 -RE_145 = 4.4949093395E-02 - progress =-0.003997 -RE_146 = 4.5223556300E-02 - progress =-0.006106 -RE_147 = 4.5603357716E-02 - progress =-0.008398 -RE_148 = 4.5881532612E-02 - progress =-0.006100 -RE_149 = 4.5296249588E-02 -+ progress = 0.012756 -RE_150 = 4.4374251409E-02 + progress = 0.020355 -RE_151 = 4.4388035285E-02 - progress =-0.000311 -RE_152 = 4.0290624766E-02 + progress = 0.092309 -RE_153 = 3.6587950072E-02 + progress = 0.091899 -RE_154 = 3.4696353860E-02 + progress = 0.051700 -RE_155 = 3.3310841752E-02 + progress = 0.039932 -RE_156 = 3.1605698088E-02 + progress = 0.051189 -RE_157 = 3.0806767725E-02 + progress = 0.025278 -RE_158 = 3.0129885893E-02 + progress = 0.021972 -RE_159 = 2.9814100417E-02 + progress = 0.010481 -RE_160 = 2.9434968828E-02 + progress = 0.012717 -RE_161 = 2.8939106093E-02 + progress = 0.016846 -RE_162 = 2.8566250659E-02 + progress = 0.012884 -RE_163 = 2.8192169485E-02 + progress = 0.013095 -RE_164 = 2.7733849930E-02 + progress = 0.016257 -RE_165 = 2.7468039844E-02 + progress = 0.009584 -RE_166 = 2.7335580044E-02 + progress = 0.004822 -RE_167 = 2.7192550099E-02 + progress = 0.005232 -RE_168 = 2.7144240005E-02 + progress = 0.001777 -RE_169 = 2.7107941983E-02 + progress = 0.001337 -RE_170 = 2.6980742273E-02 + progress = 0.004692 -RE_171 = 2.7002183348E-02 - progress =-0.000795 -RE_172 = 2.6901037981E-02 + progress = 0.003746 -RE_173 = 2.6976320153E-02 - progress =-0.002798 -RE_174 = 2.5040778248E-02 + progress = 0.071750 -RE_175 = 2.4604862928E-02 + progress = 0.017408 -RE_176 = 2.3495645942E-02 + progress = 0.045081 -RE_177 = 2.3241525594E-02 + progress = 0.010816 -RE_178 = 2.1586402912E-02 + progress = 0.071214 -RE_179 = 2.0382129244E-02 + progress = 0.055789 -RE_180 = 1.9417084119E-02 + progress = 0.047348 -RE_181 = 1.7407125327E-02 + progress = 0.103515 -RE_182 = 1.5958242049E-02 + progress = 0.083235 -RE_183 = 1.5289766536E-02 + progress = 0.041889 -RE_184 = 1.4206904299E-02 + progress = 0.070823 -RE_185 = 1.3570327399E-02 + progress = 0.044808 -RE_186 = 1.2851079174E-02 + progress = 0.053002 -RE_187 = 1.2395307957E-02 + progress = 0.035466 -RE_188 = 1.1858111741E-02 + progress = 0.043339 -RE_189 = 1.1559906104E-02 + progress = 0.025148 -RE_190 = 1.1333287011E-02 + progress = 0.019604 -RE_191 = 1.1318276950E-02 + progress = 0.001324 -RE_192 = 1.1277749488E-02 + progress = 0.003581 -RE_193 = 1.1191742725E-02 + progress = 0.007626 -RE_194 = 1.1151476273E-02 + progress = 0.003598 -RE_195 = 1.1153214826E-02 - progress =-0.000156 -RE_196 = 1.1138909748E-02 + progress = 0.001283 -RE_197 = 1.1134770025E-02 + progress = 0.000372 -RE_198 = 1.1142937582E-02 - progress =-0.000734 -RE_199 = 1.1144784786E-02 - progress =-0.000166 -RE_200 = 1.1137569501E-02 -+ progress = 0.000647 -RE_201 = 1.1140389807E-02 - progress =-0.000253 -RE_202 = 1.1135421863E-02 -+ progress = 0.000446 -RE_203 = 1.1151031182E-02 - progress =-0.001402 -RE_204 = 1.1169185869E-02 - progress =-0.001628 -RE_205 = 1.1176707514E-02 - progress =-0.000673 -RE_206 = 1.1153931172E-02 -+ progress = 0.002038 -RE_207 = 1.1088625581E-02 + progress = 0.005855 -RE_208 = 1.1086370531E-02 + progress = 0.000203 -RE_209 = 1.1082076574E-02 + progress = 0.000387 -RE_210 = 1.1074419686E-02 + progress = 0.000691 -RE_211 = 1.0816580408E-02 + progress = 0.023282 -RE_212 = 1.0702689519E-02 + progress = 0.010529 -RE_213 = 1.0530484407E-02 + progress = 0.016090 -RE_214 = 1.0147051038E-02 + progress = 0.036412 -RE_215 = 9.4115544259E-03 + progress = 0.072484 -RE_216 = 8.8050332164E-03 + progress = 0.064444 -RE_217 = 8.2142049819E-03 + progress = 0.067101 -RE_218 = 7.4502483061E-03 + progress = 0.093004 -RE_219 = 7.0558068502E-03 + progress = 0.052943 -RE_220 = 6.7532379158E-03 + progress = 0.042882 -RE_221 = 6.6568138361E-03 + progress = 0.014278 -RE_222 = 6.4666797920E-03 + progress = 0.028562 -RE_223 = 6.2805711209E-03 + progress = 0.028780 -RE_224 = 6.1052940960E-03 + progress = 0.027908 -RE_225 = 6.0580421206E-03 + progress = 0.007740 -RE_226 = 5.9388637850E-03 + progress = 0.019673 -RE_227 = 5.7811268309E-03 + progress = 0.026560 -RE_228 = 4.8217852631E-03 + progress = 0.165944 -RE_229 = 4.6076459567E-03 + progress = 0.044411 -RE_230 = 3.9603737979E-03 + progress = 0.140478 -RE_231 = 3.8893597363E-03 + progress = 0.017931 -RE_232 = 3.7021320360E-03 + progress = 0.048138 -RE_233 = 3.7042004158E-03 - progress =-0.000559 -RE_234 = 3.5671593169E-03 + progress = 0.036996 -RE_235 = 3.2841681507E-03 + progress = 0.079332 -RE_236 = 2.4386772723E-03 + progress = 0.257444 -RE_237 = 1.8438050705E-03 + progress = 0.243932 -RE_238 = 1.6123615698E-03 + progress = 0.125525 -RE_239 = 1.1226520746E-03 + progress = 0.303722 -RE_240 = 9.6076849404E-04 + progress = 0.144197 -RE_241 = 8.2060558945E-04 + progress = 0.145886 -RE_242 = 6.2156304867E-04 + progress = 0.242556 -RE_243 = 5.3566052588E-04 + progress = 0.138204 -RE_244 = 4.6553565873E-04 + progress = 0.130913 -RE_245 = 4.4340089597E-04 + progress = 0.047547 -RE_246 = 4.4452356266E-04 - progress =-0.002532 -RE_247 = 4.3991535918E-04 + progress = 0.010367 -RE_248 = 4.3756264140E-04 + progress = 0.005348 -RE_249 = 4.2556881286E-04 + progress = 0.027411 -RE_250 = 4.2635713140E-04 - progress =-0.001852 -RE_251 = 4.1705169862E-04 + progress = 0.021825 -RE_252 = 4.1544538603E-04 + progress = 0.003852 -RE_253 = 4.1447757771E-04 + progress = 0.002330 -RE_254 = 4.1231785406E-04 + progress = 0.005211 -RE_255 = 4.0926228020E-04 + progress = 0.007411 -RE_256 = 4.0143573865E-04 + progress = 0.019124 -RE_257 = 3.8258209209E-04 + progress = 0.046966 -RE_258 = 3.7494230335E-04 + progress = 0.019969 -RE_259 = 3.6729471675E-04 + progress = 0.020397 -RE_260 = 3.1235129221E-04 + progress = 0.149589 -RE_261 = 3.0014626541E-04 + progress = 0.039075 -RE_262 = 2.8559474074E-04 + progress = 0.048481 -RE_263 = 2.8392309383E-04 + progress = 0.005853 -RE_264 = 2.5973350332E-04 + progress = 0.085198 -RE_265 = 2.4150111084E-04 + progress = 0.070197 -RE_266 = 2.3597678639E-04 + progress = 0.022875 -RE_267 = 2.1954577491E-04 + progress = 0.069630 -RE_268 = 2.0354886945E-04 + progress = 0.072864 -RE_269 = 1.8884252971E-04 + progress = 0.072250 -RE_270 = 1.0680341655E-04 + progress = 0.434431 -RE_271 = 1.0313417703E-04 + progress = 0.034355 -RE_272 = 9.7652296465E-05 + progress = 0.053153 -RE_273 = 9.4834930697E-05 + progress = 0.028851 -RE_274 = 8.6234981371E-05 + progress = 0.090683 -RE_275 = 5.3636777288E-05 + progress = 0.378016 -RE_276 = 4.3141010127E-05 + progress = 0.195682 -RE_277 = 3.2037444171E-05 + progress = 0.257378 -RE_278 = 3.2197724663E-05 - progress =-0.005003 -RE_279 = 3.2832492985E-05 - progress =-0.019715 -RE_280 = 3.3966789148E-05 - progress =-0.034548 -RE_281 = 3.4233449266E-05 - progress =-0.007851 -RE_282 = 3.5009512028E-05 - progress =-0.022670 -RE_283 = 2.6839454735E-05 + progress = 0.233367 -RE_284 = 2.1072116496E-05 + progress = 0.214883 -RE_285 = 1.8904318747E-05 + progress = 0.102875 -RE_286 = 9.9682887027E-06 + progress = 0.472698 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 286 -Total number of matrix-vector products: 286 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0989 ---Everything below is processor times-- -Total time: 0.0940 - Initialization time: 0.0155 - init interaction: 0.0000 - init Dmatrix: 0.0019 - FFT setup: 0.0130 - make particle: 0.0001 - Internal fields: 0.0778 - one solution: 0.0778 - matvec products: 0.0729 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.37/CrossSec-Y deleted file mode 100644 index 7b59aa2b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.37/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.213069057e-24 -Qext = 6.879754373e-29 -Cabs = 9.628565801e-25 -Qabs = 5.460708712e-29 -Cenh = 1.2130690569E-24 -Crad = 2.5021247678E-25 - -EELS and Cathodoluminescence - -Peels = 2.5920324211E-03 -Pcl = 5.3464297705E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.37/log deleted file mode 100644 index 5ddf19d2..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.37/log +++ /dev/null @@ -1,326 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.37 -grid 7 -lambda 367.9056333044844 -m 0.07 1.66 ' -lambda: 367.9056333 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 0.07+1.66i -Dipoles/lambda: 17.1689 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.279454335 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:10915.46384+2651.972962i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.0428490488E-01 + progress = 0.095715 -RE_002 = 8.2931392564E-01 + progress = 0.082906 -RE_003 = 8.5772126484E-01 - progress =-0.034254 -RE_004 = 8.7532343100E-01 - progress =-0.020522 -RE_005 = 8.7556124131E-01 - progress =-0.000272 -RE_006 = 8.4567586949E-01 -+ progress = 0.034133 -RE_007 = 7.9483488302E-01 + progress = 0.060119 -RE_008 = 7.7655424751E-01 + progress = 0.022999 -RE_009 = 7.1391387076E-01 + progress = 0.080665 -RE_010 = 6.7581105826E-01 + progress = 0.053372 -RE_011 = 6.5853505353E-01 + progress = 0.025563 -RE_012 = 5.7367316937E-01 + progress = 0.128865 -RE_013 = 5.4939884462E-01 + progress = 0.042314 -RE_014 = 5.3220875972E-01 + progress = 0.031289 -RE_015 = 5.2852049805E-01 + progress = 0.006930 -RE_016 = 5.0050700274E-01 + progress = 0.053004 -RE_017 = 4.7887580384E-01 + progress = 0.043219 -RE_018 = 4.6116217963E-01 + progress = 0.036990 -RE_019 = 4.5325065239E-01 + progress = 0.017156 -RE_020 = 4.3639119677E-01 + progress = 0.037197 -RE_021 = 4.3378554847E-01 + progress = 0.005971 -RE_022 = 4.2380940068E-01 + progress = 0.022998 -RE_023 = 4.1923952177E-01 + progress = 0.010783 -RE_024 = 3.9731681347E-01 + progress = 0.052292 -RE_025 = 3.7261290352E-01 + progress = 0.062177 -RE_026 = 3.7277360418E-01 - progress =-0.000431 -RE_027 = 3.6900855943E-01 + progress = 0.010100 -RE_028 = 3.6785732285E-01 + progress = 0.003120 -RE_029 = 3.6758402921E-01 + progress = 0.000743 -RE_030 = 3.6262009262E-01 + progress = 0.013504 -RE_031 = 3.6242166582E-01 + progress = 0.000547 -RE_032 = 3.6054466867E-01 + progress = 0.005179 -RE_033 = 3.6055985448E-01 - progress =-0.000042 -RE_034 = 3.6063892303E-01 - progress =-0.000219 -RE_035 = 3.5228018101E-01 + progress = 0.023178 -RE_036 = 3.5203107628E-01 + progress = 0.000707 -RE_037 = 3.4685031654E-01 + progress = 0.014717 -RE_038 = 3.4377755931E-01 + progress = 0.008859 -RE_039 = 3.4297328500E-01 + progress = 0.002340 -RE_040 = 3.4041355789E-01 + progress = 0.007463 -RE_041 = 3.3008857499E-01 + progress = 0.030331 -RE_042 = 3.2673252791E-01 + progress = 0.010167 -RE_043 = 3.2661168428E-01 + progress = 0.000370 -RE_044 = 3.2472936362E-01 + progress = 0.005763 -RE_045 = 3.1899712700E-01 + progress = 0.017652 -RE_046 = 3.0837786877E-01 + progress = 0.033290 -RE_047 = 2.8001737362E-01 + progress = 0.091967 -RE_048 = 2.7956682081E-01 + progress = 0.001609 -RE_049 = 2.6680921154E-01 + progress = 0.045633 -RE_050 = 2.6172924574E-01 + progress = 0.019040 -RE_051 = 2.5391477399E-01 + progress = 0.029857 -RE_052 = 2.4562252096E-01 + progress = 0.032658 -RE_053 = 2.2994079674E-01 + progress = 0.063845 -RE_054 = 2.1263666831E-01 + progress = 0.075255 -RE_055 = 2.1056837052E-01 + progress = 0.009727 -RE_056 = 2.0626279436E-01 + progress = 0.020447 -RE_057 = 1.9619417693E-01 + progress = 0.048815 -RE_058 = 1.8905780342E-01 + progress = 0.036374 -RE_059 = 1.8096732186E-01 + progress = 0.042794 -RE_060 = 1.7930029401E-01 + progress = 0.009212 -RE_061 = 1.7012849883E-01 + progress = 0.051153 -RE_062 = 1.5882899059E-01 + progress = 0.066417 -RE_063 = 1.5450129605E-01 + progress = 0.027248 -RE_064 = 1.4950648403E-01 + progress = 0.032329 -RE_065 = 1.4267722381E-01 + progress = 0.045679 -RE_066 = 1.3774621932E-01 + progress = 0.034561 -RE_067 = 1.1786418119E-01 + progress = 0.144338 -RE_068 = 1.0547176546E-01 + progress = 0.105141 -RE_069 = 1.0052211071E-01 + progress = 0.046929 -RE_070 = 9.8507791820E-02 + progress = 0.020039 -RE_071 = 9.5103481003E-02 + progress = 0.034559 -RE_072 = 9.4262751360E-02 + progress = 0.008840 -RE_073 = 9.1836046296E-02 + progress = 0.025744 -RE_074 = 8.8191049869E-02 + progress = 0.039690 -RE_075 = 8.7427570024E-02 + progress = 0.008657 -RE_076 = 8.7693676732E-02 - progress =-0.003044 -RE_077 = 8.6243351677E-02 + progress = 0.016539 -RE_078 = 8.5880361263E-02 + progress = 0.004209 -RE_079 = 8.4388450192E-02 + progress = 0.017372 -RE_080 = 8.3290938121E-02 + progress = 0.013005 -RE_081 = 8.3084712018E-02 + progress = 0.002476 -RE_082 = 8.2760133031E-02 + progress = 0.003907 -RE_083 = 8.1426165433E-02 + progress = 0.016118 -RE_084 = 8.0736613799E-02 + progress = 0.008468 -RE_085 = 7.9016132749E-02 + progress = 0.021310 -RE_086 = 7.6452605302E-02 + progress = 0.032443 -RE_087 = 7.4218215286E-02 + progress = 0.029226 -RE_088 = 7.3428019257E-02 + progress = 0.010647 -RE_089 = 7.2384047738E-02 + progress = 0.014218 -RE_090 = 7.1087703966E-02 + progress = 0.017909 -RE_091 = 6.9704690860E-02 + progress = 0.019455 -RE_092 = 6.8883666817E-02 + progress = 0.011779 -RE_093 = 6.7535853537E-02 + progress = 0.019567 -RE_094 = 6.5658439476E-02 + progress = 0.027799 -RE_095 = 6.5071990388E-02 + progress = 0.008932 -RE_096 = 6.5159426123E-02 - progress =-0.001344 -RE_097 = 6.5241184544E-02 - progress =-0.001255 -RE_098 = 6.4864318553E-02 + progress = 0.005777 -RE_099 = 6.3286448053E-02 + progress = 0.024326 -RE_100 = 6.2588848704E-02 + progress = 0.011023 -RE_101 = 6.0822468472E-02 + progress = 0.028222 -RE_102 = 6.0320832406E-02 + progress = 0.008248 -RE_103 = 5.9527634193E-02 + progress = 0.013150 -RE_104 = 5.6586231206E-02 + progress = 0.049412 -RE_105 = 5.0944235179E-02 + progress = 0.099706 -RE_106 = 4.7811503799E-02 + progress = 0.061493 -RE_107 = 4.3532120752E-02 + progress = 0.089505 -RE_108 = 3.6295761690E-02 + progress = 0.166230 -RE_109 = 3.3598351024E-02 + progress = 0.074318 -RE_110 = 3.2795064686E-02 + progress = 0.023909 -RE_111 = 3.2156406111E-02 + progress = 0.019474 -RE_112 = 3.1872697767E-02 + progress = 0.008823 -RE_113 = 3.1779652551E-02 + progress = 0.002919 -RE_114 = 3.0328348206E-02 + progress = 0.045668 -RE_115 = 2.9367925157E-02 + progress = 0.031668 -RE_116 = 2.8752916757E-02 + progress = 0.020941 -RE_117 = 2.8169477120E-02 + progress = 0.020291 -RE_118 = 2.8135739104E-02 + progress = 0.001198 -RE_119 = 2.8047624318E-02 + progress = 0.003132 -RE_120 = 2.7775174495E-02 + progress = 0.009714 -RE_121 = 2.7146319031E-02 + progress = 0.022641 -RE_122 = 2.6553987641E-02 + progress = 0.021820 -RE_123 = 2.5852647732E-02 + progress = 0.026412 -RE_124 = 2.4337013411E-02 + progress = 0.058626 -RE_125 = 2.2836995252E-02 + progress = 0.061635 -RE_126 = 2.2305435635E-02 + progress = 0.023276 -RE_127 = 2.1957798691E-02 + progress = 0.015585 -RE_128 = 2.1800121656E-02 + progress = 0.007181 -RE_129 = 2.1786799204E-02 + progress = 0.000611 -RE_130 = 2.1796896050E-02 - progress =-0.000463 -RE_131 = 2.1775593767E-02 + progress = 0.000977 -RE_132 = 2.1802572176E-02 - progress =-0.001239 -RE_133 = 2.1719879144E-02 + progress = 0.003793 -RE_134 = 2.1638867254E-02 + progress = 0.003730 -RE_135 = 2.0305232421E-02 + progress = 0.061631 -RE_136 = 1.7602228176E-02 + progress = 0.133119 -RE_137 = 1.5881781150E-02 + progress = 0.097740 -RE_138 = 1.2701112637E-02 + progress = 0.200272 -RE_139 = 1.2166482537E-02 + progress = 0.042093 -RE_140 = 1.1560529490E-02 + progress = 0.049805 -RE_141 = 1.1076895221E-02 + progress = 0.041835 -RE_142 = 1.0903018164E-02 + progress = 0.015697 -RE_143 = 1.0788696324E-02 + progress = 0.010485 -RE_144 = 1.0728860742E-02 + progress = 0.005546 -RE_145 = 1.0051890123E-02 + progress = 0.063098 -RE_146 = 9.4675949938E-03 + progress = 0.058128 -RE_147 = 8.9759120342E-03 + progress = 0.051933 -RE_148 = 8.5708515608E-03 + progress = 0.045128 -RE_149 = 8.2839584183E-03 + progress = 0.033473 -RE_150 = 7.8339538561E-03 + progress = 0.054322 -RE_151 = 7.4353897663E-03 + progress = 0.050876 -RE_152 = 7.1465914669E-03 + progress = 0.038841 -RE_153 = 6.9146924056E-03 + progress = 0.032449 -RE_154 = 6.3945022006E-03 + progress = 0.075230 -RE_155 = 5.8219760410E-03 + progress = 0.089534 -RE_156 = 5.1363763727E-03 + progress = 0.117761 -RE_157 = 4.8917936986E-03 + progress = 0.047618 -RE_158 = 4.5368613225E-03 + progress = 0.072557 -RE_159 = 4.3146905081E-03 + progress = 0.048970 -RE_160 = 4.2784286235E-03 + progress = 0.008404 -RE_161 = 4.1609908685E-03 + progress = 0.027449 -RE_162 = 4.1979318783E-03 - progress =-0.008878 -RE_163 = 4.1635741715E-03 -+ progress = 0.008184 -RE_164 = 4.1342831432E-03 + progress = 0.007035 -RE_165 = 4.1115431853E-03 + progress = 0.005500 -RE_166 = 4.1217889796E-03 - progress =-0.002492 -RE_167 = 4.0872731875E-03 + progress = 0.008374 -RE_168 = 4.0775377709E-03 + progress = 0.002382 -RE_169 = 4.0429046326E-03 + progress = 0.008494 -RE_170 = 4.0275393493E-03 + progress = 0.003801 -RE_171 = 3.9572372261E-03 + progress = 0.017455 -RE_172 = 3.8671683406E-03 + progress = 0.022761 -RE_173 = 3.8539868733E-03 + progress = 0.003409 -RE_174 = 3.7448813986E-03 + progress = 0.028310 -RE_175 = 3.5377533669E-03 + progress = 0.055310 -RE_176 = 3.3869963968E-03 + progress = 0.042614 -RE_177 = 3.2794651620E-03 + progress = 0.031748 -RE_178 = 3.2184530099E-03 + progress = 0.018604 -RE_179 = 3.1888193599E-03 + progress = 0.009207 -RE_180 = 3.0806275126E-03 + progress = 0.033928 -RE_181 = 3.0416331868E-03 + progress = 0.012658 -RE_182 = 3.0035441851E-03 + progress = 0.012523 -RE_183 = 2.8808735211E-03 + progress = 0.040842 -RE_184 = 2.7919504891E-03 + progress = 0.030867 -RE_185 = 2.7682897675E-03 + progress = 0.008475 -RE_186 = 2.7331500984E-03 + progress = 0.012694 -RE_187 = 2.6796225459E-03 + progress = 0.019585 -RE_188 = 2.5910852698E-03 + progress = 0.033041 -RE_189 = 2.3906276313E-03 + progress = 0.077364 -RE_190 = 2.2968643997E-03 + progress = 0.039221 -RE_191 = 2.2590372213E-03 + progress = 0.016469 -RE_192 = 2.2429251062E-03 + progress = 0.007132 -RE_193 = 2.2185390686E-03 + progress = 0.010872 -RE_194 = 2.1502100744E-03 + progress = 0.030799 -RE_195 = 2.1221175016E-03 + progress = 0.013065 -RE_196 = 2.0157744208E-03 + progress = 0.050112 -RE_197 = 1.9789877340E-03 + progress = 0.018249 -RE_198 = 1.9325074115E-03 + progress = 0.023487 -RE_199 = 1.7986562134E-03 + progress = 0.069263 -RE_200 = 1.5603589135E-03 + progress = 0.132486 -RE_201 = 1.4896562756E-03 + progress = 0.045312 -RE_202 = 1.4264357352E-03 + progress = 0.042440 -RE_203 = 1.2246104287E-03 + progress = 0.141489 -RE_204 = 1.1693621461E-03 + progress = 0.045115 -RE_205 = 1.1284104092E-03 + progress = 0.035021 -RE_206 = 1.0680485615E-03 + progress = 0.053493 -RE_207 = 1.0238226070E-03 + progress = 0.041408 -RE_208 = 9.1624170083E-04 + progress = 0.105078 -RE_209 = 8.3731040836E-04 + progress = 0.086147 -RE_210 = 7.7086532255E-04 + progress = 0.079355 -RE_211 = 7.3128217968E-04 + progress = 0.051349 -RE_212 = 6.4539964057E-04 + progress = 0.117441 -RE_213 = 5.4768030751E-04 + progress = 0.151409 -RE_214 = 5.2042222407E-04 + progress = 0.049770 -RE_215 = 4.7821246767E-04 + progress = 0.081107 -RE_216 = 4.7127092005E-04 + progress = 0.014516 -RE_217 = 4.5944379833E-04 + progress = 0.025096 -RE_218 = 4.3607951743E-04 + progress = 0.050853 -RE_219 = 4.2086846868E-04 + progress = 0.034881 -RE_220 = 4.0686586930E-04 + progress = 0.033271 -RE_221 = 4.0135697698E-04 + progress = 0.013540 -RE_222 = 3.9750703984E-04 + progress = 0.009592 -RE_223 = 4.0093177752E-04 - progress =-0.008616 -RE_224 = 4.0492056188E-04 - progress =-0.009949 -RE_225 = 4.1029095057E-04 - progress =-0.013263 -RE_226 = 4.1217554051E-04 - progress =-0.004593 -RE_227 = 4.0696708753E-04 -+ progress = 0.012636 -RE_228 = 3.9099712448E-04 + progress = 0.039241 -RE_229 = 3.8544608723E-04 + progress = 0.014197 -RE_230 = 3.3218277851E-04 + progress = 0.138186 -RE_231 = 2.5570743331E-04 + progress = 0.230221 -RE_232 = 2.2175436369E-04 + progress = 0.132781 -RE_233 = 1.7995219804E-04 + progress = 0.188507 -RE_234 = 1.5981112038E-04 + progress = 0.111925 -RE_235 = 1.4824170826E-04 + progress = 0.072394 -RE_236 = 1.2325500673E-04 + progress = 0.168554 -RE_237 = 1.1845414784E-04 + progress = 0.038951 -RE_238 = 1.1388706299E-04 + progress = 0.038556 -RE_239 = 9.5212955783E-05 + progress = 0.163970 -RE_240 = 6.0078644004E-05 + progress = 0.369008 -RE_241 = 4.8790207105E-05 + progress = 0.187894 -RE_242 = 4.6661395952E-05 + progress = 0.043632 -RE_243 = 3.9455285024E-05 + progress = 0.154434 -RE_244 = 3.1535914687E-05 + progress = 0.200718 -RE_245 = 2.9806700817E-05 + progress = 0.054833 -RE_246 = 2.9613574884E-05 + progress = 0.006479 -RE_247 = 2.8103071179E-05 + progress = 0.051007 -RE_248 = 2.7726650135E-05 + progress = 0.013394 -RE_249 = 2.8128054963E-05 - progress =-0.014477 -RE_250 = 2.8599897826E-05 - progress =-0.016775 -RE_251 = 2.8268023773E-05 -+ progress = 0.011604 -RE_252 = 2.8191849581E-05 -+ progress = 0.002695 -RE_253 = 2.8045859821E-05 -+ progress = 0.005178 -RE_254 = 2.7823288608E-05 -+ progress = 0.007936 -RE_255 = 2.7756734932E-05 -+ progress = 0.002392 -RE_256 = 2.7755657047E-05 -+ progress = 0.000039 -RE_257 = 2.7712325843E-05 + progress = 0.001561 -RE_258 = 2.7734160057E-05 - progress =-0.000788 -RE_259 = 2.6209300468E-05 + progress = 0.054981 -RE_260 = 2.6156441600E-05 + progress = 0.002017 -RE_261 = 1.8030290604E-05 + progress = 0.310675 -RE_262 = 1.6653240531E-05 + progress = 0.076374 -RE_263 = 9.2750832177E-06 + progress = 0.443046 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 263 -Total number of matrix-vector products: 263 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0926 ---Everything below is processor times-- -Total time: 0.0862 - Initialization time: 0.0138 - init interaction: 0.0000 - init Dmatrix: 0.0020 - FFT setup: 0.0111 - make particle: 0.0001 - Internal fields: 0.0717 - one solution: 0.0717 - matvec products: 0.0671 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.5/CrossSec-Y deleted file mode 100644 index dc5ecd69..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.5/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.047591841e-24 -Qext = 5.941273093e-29 -Cabs = 9.669991477e-25 -Qabs = 5.484202715e-29 -Cenh = 1.0475918408E-24 -Crad = 8.0592693124E-26 - -EELS and Cathodoluminescence - -Peels = 2.1553056545E-03 -Pcl = 1.6581065300E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.5/log deleted file mode 100644 index 4a96624b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.5/log +++ /dev/null @@ -1,244 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.5 -grid 7 -lambda 354.24056692460357 -m 0.1 1.42 ' -lambda: 354.2405669 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 0.1+1.42i -Dipoles/lambda: 16.5312 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.328810141 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:2907.944716+24801.24418i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.7142361576E-01 + progress = 0.028576 -RE_002 = 8.9089513730E-01 + progress = 0.082897 -RE_003 = 9.0649069393E-01 - progress =-0.017505 -RE_004 = 9.3997715507E-01 - progress =-0.036941 -RE_005 = 8.8795664593E-01 + progress = 0.055342 -RE_006 = 8.5019159460E-01 + progress = 0.042530 -RE_007 = 8.1424141688E-01 + progress = 0.042285 -RE_008 = 7.8875252636E-01 + progress = 0.031304 -RE_009 = 7.5320396646E-01 + progress = 0.045069 -RE_010 = 7.2993274469E-01 + progress = 0.030896 -RE_011 = 7.0303707812E-01 + progress = 0.036847 -RE_012 = 6.2627036959E-01 + progress = 0.109193 -RE_013 = 5.9903265767E-01 + progress = 0.043492 -RE_014 = 5.8597041134E-01 + progress = 0.021806 -RE_015 = 5.4557694022E-01 + progress = 0.068934 -RE_016 = 4.3532873295E-01 + progress = 0.202076 -RE_017 = 4.2958592121E-01 + progress = 0.013192 -RE_018 = 3.8946693293E-01 + progress = 0.093390 -RE_019 = 3.9577085344E-01 - progress =-0.016186 -RE_020 = 3.7130953613E-01 + progress = 0.061807 -RE_021 = 3.7014217193E-01 + progress = 0.003144 -RE_022 = 3.6710355478E-01 + progress = 0.008209 -RE_023 = 3.6644813103E-01 + progress = 0.001785 -RE_024 = 3.6662445513E-01 - progress =-0.000481 -RE_025 = 3.6140683978E-01 + progress = 0.014231 -RE_026 = 3.3635750236E-01 + progress = 0.069311 -RE_027 = 3.1551477424E-01 + progress = 0.061966 -RE_028 = 2.9377887577E-01 + progress = 0.068890 -RE_029 = 2.8578531747E-01 + progress = 0.027209 -RE_030 = 2.8734893853E-01 - progress =-0.005471 -RE_031 = 2.6639992488E-01 + progress = 0.072904 -RE_032 = 2.6295042848E-01 + progress = 0.012949 -RE_033 = 2.6206712687E-01 + progress = 0.003359 -RE_034 = 2.6068067476E-01 + progress = 0.005290 -RE_035 = 2.4310892557E-01 + progress = 0.067407 -RE_036 = 2.3996410116E-01 + progress = 0.012936 -RE_037 = 2.3384261534E-01 + progress = 0.025510 -RE_038 = 2.3327097358E-01 + progress = 0.002445 -RE_039 = 2.3126197585E-01 + progress = 0.008612 -RE_040 = 2.3113895376E-01 + progress = 0.000532 -RE_041 = 1.4581183290E-01 + progress = 0.369159 -RE_042 = 1.3785247312E-01 + progress = 0.054587 -RE_043 = 1.3120719386E-01 + progress = 0.048206 -RE_044 = 1.2807689685E-01 + progress = 0.023858 -RE_045 = 1.2287559767E-01 + progress = 0.040611 -RE_046 = 1.0789221401E-01 + progress = 0.121939 -RE_047 = 8.7321562254E-02 + progress = 0.190659 -RE_048 = 8.1103467998E-02 + progress = 0.071209 -RE_049 = 7.5655838217E-02 + progress = 0.067169 -RE_050 = 7.3433239737E-02 + progress = 0.029378 -RE_051 = 7.2981461612E-02 + progress = 0.006152 -RE_052 = 6.9660053583E-02 + progress = 0.045510 -RE_053 = 6.9389353117E-02 + progress = 0.003886 -RE_054 = 6.4193952411E-02 + progress = 0.074873 -RE_055 = 6.3121232142E-02 + progress = 0.016711 -RE_056 = 6.2428634378E-02 + progress = 0.010973 -RE_057 = 6.3070537372E-02 - progress =-0.010282 -RE_058 = 6.0819022417E-02 + progress = 0.035698 -RE_059 = 5.8489635266E-02 + progress = 0.038300 -RE_060 = 5.3002062203E-02 + progress = 0.093821 -RE_061 = 5.1617887171E-02 + progress = 0.026115 -RE_062 = 5.1129958939E-02 + progress = 0.009453 -RE_063 = 4.7653571557E-02 + progress = 0.067991 -RE_064 = 4.0201946216E-02 + progress = 0.156371 -RE_065 = 3.5846660351E-02 + progress = 0.108335 -RE_066 = 3.4600192530E-02 + progress = 0.034772 -RE_067 = 2.7724642550E-02 + progress = 0.198714 -RE_068 = 2.5888272777E-02 + progress = 0.066236 -RE_069 = 2.2482971985E-02 + progress = 0.131538 -RE_070 = 2.1857700135E-02 + progress = 0.027811 -RE_071 = 2.0051359100E-02 + progress = 0.082641 -RE_072 = 1.9660532435E-02 + progress = 0.019491 -RE_073 = 1.8129360578E-02 + progress = 0.077880 -RE_074 = 1.7075394333E-02 + progress = 0.058136 -RE_075 = 1.6623475302E-02 + progress = 0.026466 -RE_076 = 1.6005511902E-02 + progress = 0.037174 -RE_077 = 1.5831312141E-02 + progress = 0.010884 -RE_078 = 1.5676769963E-02 + progress = 0.009762 -RE_079 = 1.5568701645E-02 + progress = 0.006894 -RE_080 = 1.5060030406E-02 + progress = 0.032673 -RE_081 = 1.4862106358E-02 + progress = 0.013142 -RE_082 = 1.3894499335E-02 + progress = 0.065106 -RE_083 = 1.3751986196E-02 + progress = 0.010257 -RE_084 = 9.4603434955E-03 + progress = 0.312074 -RE_085 = 7.4249278968E-03 + progress = 0.215152 -RE_086 = 7.2651497794E-03 + progress = 0.021519 -RE_087 = 6.8143225486E-03 + progress = 0.062053 -RE_088 = 6.4896082426E-03 + progress = 0.047652 -RE_089 = 5.9119199350E-03 + progress = 0.089017 -RE_090 = 5.7702271705E-03 + progress = 0.023967 -RE_091 = 5.9525786456E-03 - progress =-0.031602 -RE_092 = 5.9472397418E-03 -+ progress = 0.000897 -RE_093 = 6.1052870064E-03 - progress =-0.026575 -RE_094 = 5.9205951937E-03 -+ progress = 0.030251 -RE_095 = 6.0136974692E-03 - progress =-0.015725 -RE_096 = 6.1621990973E-03 - progress =-0.024694 -RE_097 = 6.1929685405E-03 - progress =-0.004993 -RE_098 = 6.3505258033E-03 - progress =-0.025441 -RE_099 = 6.1556532936E-03 -+ progress = 0.030686 -RE_100 = 6.0394431128E-03 -+ progress = 0.018879 -RE_101 = 5.9548210426E-03 -+ progress = 0.014012 -RE_102 = 5.8841479248E-03 -+ progress = 0.011868 -RE_103 = 4.5963747054E-03 + progress = 0.218855 -RE_104 = 4.4522049597E-03 + progress = 0.031366 -RE_105 = 4.3322600397E-03 + progress = 0.026941 -RE_106 = 2.4580159412E-03 + progress = 0.432625 -RE_107 = 1.7691156017E-03 + progress = 0.280267 -RE_108 = 1.5623489957E-03 + progress = 0.116876 -RE_109 = 1.6513877422E-03 - progress =-0.056990 -RE_110 = 1.6620830413E-03 - progress =-0.006477 -RE_111 = 1.4172617599E-03 + progress = 0.147298 -RE_112 = 1.3522941596E-03 + progress = 0.045840 -RE_113 = 1.1785053499E-03 + progress = 0.128514 -RE_114 = 1.1463351352E-03 + progress = 0.027297 -RE_115 = 1.1045235168E-03 + progress = 0.036474 -RE_116 = 1.0662349870E-03 + progress = 0.034665 -RE_117 = 1.0799517892E-03 - progress =-0.012865 -RE_118 = 1.0973937535E-03 - progress =-0.016151 -RE_119 = 1.0005462907E-03 + progress = 0.088252 -RE_120 = 9.3628801745E-04 + progress = 0.064223 -RE_121 = 8.1689153987E-04 + progress = 0.127521 -RE_122 = 8.2400938500E-04 - progress =-0.008713 -RE_123 = 8.1482004411E-04 + progress = 0.011152 -RE_124 = 6.8641715660E-04 + progress = 0.157584 -RE_125 = 6.2568821850E-04 + progress = 0.088472 -RE_126 = 6.0232971405E-04 + progress = 0.037332 -RE_127 = 5.5971145752E-04 + progress = 0.070756 -RE_128 = 5.6264159320E-04 - progress =-0.005235 -RE_129 = 5.5862017733E-04 + progress = 0.007147 -RE_130 = 5.5123968107E-04 + progress = 0.013212 -RE_131 = 5.5186569081E-04 - progress =-0.001136 -RE_132 = 5.4074244027E-04 + progress = 0.020156 -RE_133 = 5.0292661483E-04 + progress = 0.069933 -RE_134 = 4.3980631391E-04 + progress = 0.125506 -RE_135 = 4.4175952381E-04 - progress =-0.004441 -RE_136 = 4.1539421723E-04 + progress = 0.059682 -RE_137 = 3.3033314445E-04 + progress = 0.204772 -RE_138 = 2.9432229195E-04 + progress = 0.109014 -RE_139 = 2.5698139768E-04 + progress = 0.126871 -RE_140 = 2.1362775082E-04 + progress = 0.168703 -RE_141 = 2.0254861031E-04 + progress = 0.051862 -RE_142 = 2.0533835093E-04 - progress =-0.013773 -RE_143 = 1.6429244665E-04 + progress = 0.199894 -RE_144 = 1.4102378596E-04 + progress = 0.141630 -RE_145 = 1.3539969849E-04 + progress = 0.039880 -RE_146 = 1.2670516248E-04 + progress = 0.064214 -RE_147 = 1.0649046320E-04 + progress = 0.159541 -RE_148 = 1.0591848602E-04 + progress = 0.005371 -RE_149 = 1.0534549558E-04 + progress = 0.005410 -RE_150 = 1.0628146016E-04 - progress =-0.008885 -RE_151 = 8.9578811099E-05 + progress = 0.157155 -RE_152 = 8.2234572778E-05 + progress = 0.081986 -RE_153 = 8.0749718897E-05 + progress = 0.018056 -RE_154 = 8.0077548859E-05 + progress = 0.008324 -RE_155 = 7.6080421304E-05 + progress = 0.049916 -RE_156 = 7.2226896538E-05 + progress = 0.050651 -RE_157 = 6.8127393345E-05 + progress = 0.056759 -RE_158 = 6.4657427611E-05 + progress = 0.050933 -RE_159 = 6.1423786751E-05 + progress = 0.050012 -RE_160 = 5.8905883732E-05 + progress = 0.040992 -RE_161 = 5.7360233150E-05 + progress = 0.026239 -RE_162 = 5.6046159426E-05 + progress = 0.022909 -RE_163 = 5.5553459319E-05 + progress = 0.008791 -RE_164 = 5.4379790217E-05 + progress = 0.021127 -RE_165 = 4.5156401670E-05 + progress = 0.169611 -RE_166 = 4.3214610766E-05 + progress = 0.043001 -RE_167 = 3.0131694519E-05 + progress = 0.302743 -RE_168 = 2.8190695823E-05 + progress = 0.064417 -RE_169 = 2.2505759330E-05 + progress = 0.201660 -RE_170 = 1.9168669423E-05 + progress = 0.148277 -RE_171 = 1.7294794219E-05 + progress = 0.097757 -RE_172 = 1.6059362130E-05 + progress = 0.071434 -RE_173 = 1.5166275326E-05 + progress = 0.055612 -RE_174 = 1.4959056935E-05 + progress = 0.013663 -RE_175 = 1.4590774172E-05 + progress = 0.024619 -RE_176 = 1.4746980071E-05 - progress =-0.010706 -RE_177 = 1.3595355659E-05 + progress = 0.078092 -RE_178 = 1.3559816865E-05 + progress = 0.002614 -RE_179 = 1.2860858055E-05 + progress = 0.051546 -RE_180 = 1.0291037515E-05 + progress = 0.199817 -RE_181 = 9.7405863342E-06 + progress = 0.053488 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 181 -Total number of matrix-vector products: 181 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0678 ---Everything below is processor times-- -Total time: 0.0641 - Initialization time: 0.0138 - init interaction: 0.0000 - init Dmatrix: 0.0019 - FFT setup: 0.0112 - make particle: 0.0001 - Internal fields: 0.0496 - one solution: 0.0496 - matvec products: 0.0462 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.62/CrossSec-Y deleted file mode 100644 index 73eb8f75..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.62/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.130307819e-24 -Qext = 6.410385389e-29 -Cabs = 1.010702651e-24 -Qabs = 5.732061122e-29 -Cenh = 1.1303078187E-24 -Crad = 1.1960516814E-25 - -EELS and Cathodoluminescence - -Peels = 2.2483968419E-03 -Pcl = 2.3791738665E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.62/log deleted file mode 100644 index da92e3fa..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.62/log +++ /dev/null @@ -1,167 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.62 -grid 7 -lambda 342.49778570058356 -m 0.14 1.14 ' -lambda: 342.4977857 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 0.14+1.14i -Dipoles/lambda: 15.9832 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.374369345 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:-5830.912633+3626.447192i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 1.0338346590E+00 - progress =-0.033835 -RE_002 = 9.9341473673E-01 + progress = 0.039097 -RE_003 = 9.3262107210E-01 + progress = 0.061197 -RE_004 = 9.7042256471E-01 - progress =-0.040533 -RE_005 = 8.5831862396E-01 + progress = 0.115521 -RE_006 = 8.4125000095E-01 + progress = 0.019886 -RE_007 = 7.1298730754E-01 + progress = 0.152467 -RE_008 = 7.0524474229E-01 + progress = 0.010859 -RE_009 = 6.2452293726E-01 + progress = 0.114459 -RE_010 = 6.0337246085E-01 + progress = 0.033867 -RE_011 = 5.2673153081E-01 + progress = 0.127021 -RE_012 = 4.8785831892E-01 + progress = 0.073801 -RE_013 = 4.5302460077E-01 + progress = 0.071401 -RE_014 = 4.4310004012E-01 + progress = 0.021907 -RE_015 = 3.3561154771E-01 + progress = 0.242583 -RE_016 = 2.6941227375E-01 + progress = 0.197250 -RE_017 = 2.4610149266E-01 + progress = 0.086525 -RE_018 = 2.2106615765E-01 + progress = 0.101728 -RE_019 = 2.1236407616E-01 + progress = 0.039364 -RE_020 = 1.9880998775E-01 + progress = 0.063825 -RE_021 = 1.9063269174E-01 + progress = 0.041131 -RE_022 = 1.7483862591E-01 + progress = 0.082851 -RE_023 = 1.6821993477E-01 + progress = 0.037856 -RE_024 = 1.6695053924E-01 + progress = 0.007546 -RE_025 = 1.5752345528E-01 + progress = 0.056466 -RE_026 = 1.2305906561E-01 + progress = 0.218789 -RE_027 = 1.1540960041E-01 + progress = 0.062161 -RE_028 = 9.6595492218E-02 + progress = 0.163020 -RE_029 = 9.5438194699E-02 + progress = 0.011981 -RE_030 = 9.3989774670E-02 + progress = 0.015177 -RE_031 = 9.0570872965E-02 + progress = 0.036375 -RE_032 = 8.7944479397E-02 + progress = 0.028998 -RE_033 = 8.3589125522E-02 + progress = 0.049524 -RE_034 = 7.9819858218E-02 + progress = 0.045093 -RE_035 = 7.2388014010E-02 + progress = 0.093108 -RE_036 = 7.2465666952E-02 - progress =-0.001073 -RE_037 = 7.3581504433E-02 - progress =-0.015398 -RE_038 = 7.1394021240E-02 + progress = 0.029729 -RE_039 = 6.5626311963E-02 + progress = 0.080787 -RE_040 = 6.1717771633E-02 + progress = 0.059558 -RE_041 = 3.4751482207E-02 + progress = 0.436929 -RE_042 = 2.5305544040E-02 + progress = 0.271814 -RE_043 = 2.2030380123E-02 + progress = 0.129425 -RE_044 = 2.0770832880E-02 + progress = 0.057173 -RE_045 = 1.9919623961E-02 + progress = 0.040981 -RE_046 = 1.3840914550E-02 + progress = 0.305162 -RE_047 = 1.0703783137E-02 + progress = 0.226656 -RE_048 = 8.9014119341E-03 + progress = 0.168386 -RE_049 = 8.2849983105E-03 + progress = 0.069249 -RE_050 = 7.7928349535E-03 + progress = 0.059404 -RE_051 = 7.0808077728E-03 + progress = 0.091369 -RE_052 = 6.3628902851E-03 + progress = 0.101389 -RE_053 = 6.1528233654E-03 + progress = 0.033014 -RE_054 = 6.2019647273E-03 - progress =-0.007987 -RE_055 = 5.3381620295E-03 + progress = 0.139279 -RE_056 = 4.7423815677E-03 + progress = 0.111608 -RE_057 = 4.7366331031E-03 + progress = 0.001212 -RE_058 = 4.4482626292E-03 + progress = 0.060881 -RE_059 = 3.6202139345E-03 + progress = 0.186151 -RE_060 = 3.4352339556E-03 + progress = 0.051096 -RE_061 = 3.1672498247E-03 + progress = 0.078010 -RE_062 = 2.7470138194E-03 + progress = 0.132682 -RE_063 = 2.4461241300E-03 + progress = 0.109533 -RE_064 = 2.3574586125E-03 + progress = 0.036247 -RE_065 = 2.0170217979E-03 + progress = 0.144408 -RE_066 = 1.9485274215E-03 + progress = 0.033958 -RE_067 = 1.4426895825E-03 + progress = 0.259600 -RE_068 = 1.3172876989E-03 + progress = 0.086922 -RE_069 = 7.8757808356E-04 + progress = 0.402121 -RE_070 = 7.0064011549E-04 + progress = 0.110386 -RE_071 = 6.2930080862E-04 + progress = 0.101820 -RE_072 = 5.9872980456E-04 + progress = 0.048579 -RE_073 = 5.1065738510E-04 + progress = 0.147099 -RE_074 = 4.8270755526E-04 + progress = 0.054733 -RE_075 = 4.2297810311E-04 + progress = 0.123738 -RE_076 = 3.9928146568E-04 + progress = 0.056023 -RE_077 = 3.7025925272E-04 + progress = 0.072686 -RE_078 = 3.7167765036E-04 - progress =-0.003831 -RE_079 = 3.6989106651E-04 + progress = 0.004807 -RE_080 = 3.7417887897E-04 - progress =-0.011592 -RE_081 = 3.0896406164E-04 + progress = 0.174288 -RE_082 = 2.6413482151E-04 + progress = 0.145095 -RE_083 = 9.0556553977E-05 + progress = 0.657158 -RE_084 = 7.1752723307E-05 + progress = 0.207647 -RE_085 = 5.9553184935E-05 + progress = 0.170022 -RE_086 = 5.2313848463E-05 + progress = 0.121561 -RE_087 = 5.0296845327E-05 + progress = 0.038556 -RE_088 = 4.3209278374E-05 + progress = 0.140915 -RE_089 = 4.0326760931E-05 + progress = 0.066711 -RE_090 = 3.7311707085E-05 + progress = 0.074766 -RE_091 = 2.9310687192E-05 + progress = 0.214437 -RE_092 = 2.3596265194E-05 + progress = 0.194960 -RE_093 = 2.3488781061E-05 + progress = 0.004555 -RE_094 = 2.0382583836E-05 + progress = 0.132242 -RE_095 = 2.0604835481E-05 - progress =-0.010904 -RE_096 = 1.6242500226E-05 + progress = 0.211714 -RE_097 = 1.4773517488E-05 + progress = 0.090441 -RE_098 = 1.4009680583E-05 + progress = 0.051703 -RE_099 = 1.3437595310E-05 + progress = 0.040835 -RE_100 = 1.2975282728E-05 + progress = 0.034404 -RE_101 = 1.2776971382E-05 + progress = 0.015284 -RE_102 = 1.2555047185E-05 + progress = 0.017369 -RE_103 = 1.0687835677E-05 + progress = 0.148722 -RE_104 = 9.1892703429E-06 + progress = 0.140212 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 104 -Total number of matrix-vector products: 104 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0456 ---Everything below is processor times-- -Total time: 0.0437 - Initialization time: 0.0136 - init interaction: 0.0000 - init Dmatrix: 0.0019 - FFT setup: 0.0111 - make particle: 0.0001 - Internal fields: 0.0294 - one solution: 0.0294 - matvec products: 0.0275 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.74/CrossSec-Y deleted file mode 100644 index a5d01c20..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 7.095972468e-25 -Qext = 4.024383224e-29 -Cabs = 6.343014609e-25 -Qabs = 3.597353526e-29 -Cenh = 7.0959724682E-25 -Crad = 7.5295785902E-26 - -EELS and Cathodoluminescence - -Peels = 1.3662341134E-03 -Pcl = 1.4497191436E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.74/log deleted file mode 100644 index 4c2ecb59..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.74/log +++ /dev/null @@ -1,126 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.74 -grid 7 -lambda 331.5085519347894 -m 0.17 0.83 ' -lambda: 331.5085519 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 0.17+0.83i -Dipoles/lambda: 15.4704 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.41992855 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:-2686.669609+1060.506136i -x_0 = E_inc -RE_000 = 8.8487801920E-01 -RE_001 = 8.6884165771E-01 + progress = 0.018123 -RE_002 = 7.1890306076E-01 + progress = 0.172573 -RE_003 = 5.9772729683E-01 + progress = 0.168556 -RE_004 = 5.8669011618E-01 + progress = 0.018465 -RE_005 = 5.2568810062E-01 + progress = 0.103977 -RE_006 = 3.8223278766E-01 + progress = 0.272891 -RE_007 = 3.9487663459E-01 - progress =-0.033079 -RE_008 = 3.0732545229E-01 + progress = 0.221718 -RE_009 = 3.1561892221E-01 - progress =-0.026986 -RE_010 = 1.6808050307E-01 + progress = 0.467457 -RE_011 = 1.7491871283E-01 - progress =-0.040684 -RE_012 = 1.6783949149E-01 + progress = 0.040471 -RE_013 = 1.7723913317E-01 - progress =-0.056004 -RE_014 = 9.8492701330E-02 + progress = 0.444295 -RE_015 = 1.0371054329E-01 - progress =-0.052977 -RE_016 = 7.1522777262E-02 + progress = 0.310362 -RE_017 = 7.0286733051E-02 + progress = 0.017282 -RE_018 = 4.8597198401E-02 + progress = 0.308586 -RE_019 = 4.5463950619E-02 + progress = 0.064474 -RE_020 = 3.8847347630E-02 + progress = 0.145535 -RE_021 = 3.0922376291E-02 + progress = 0.204003 -RE_022 = 2.8548749150E-02 + progress = 0.076761 -RE_023 = 2.7989274588E-02 + progress = 0.019597 -RE_024 = 2.6903160921E-02 + progress = 0.038805 -RE_025 = 1.5324738665E-02 + progress = 0.430374 -RE_026 = 1.4982560149E-02 + progress = 0.022329 -RE_027 = 1.2279033276E-02 + progress = 0.180445 -RE_028 = 1.0061217070E-02 + progress = 0.180618 -RE_029 = 9.9705656372E-03 + progress = 0.009010 -RE_030 = 6.8454883146E-03 + progress = 0.313430 -RE_031 = 6.8994791396E-03 - progress =-0.007887 -RE_032 = 5.8950962411E-03 + progress = 0.145574 -RE_033 = 4.7796589144E-03 + progress = 0.189214 -RE_034 = 4.8189660489E-03 - progress =-0.008224 -RE_035 = 4.3796586993E-03 + progress = 0.091162 -RE_036 = 4.3846721905E-03 - progress =-0.001145 -RE_037 = 3.7575993042E-03 + progress = 0.143015 -RE_038 = 3.7777422496E-03 - progress =-0.005361 -RE_039 = 3.1405175291E-03 + progress = 0.168679 -RE_040 = 1.5109661864E-03 + progress = 0.518880 -RE_041 = 7.0107030748E-04 + progress = 0.536012 -RE_042 = 8.2327691783E-04 - progress =-0.174314 -RE_043 = 4.6782518362E-04 + progress = 0.431752 -RE_044 = 5.0891019216E-04 - progress =-0.087821 -RE_045 = 3.0781274190E-04 + progress = 0.395153 -RE_046 = 2.6923873530E-04 + progress = 0.125316 -RE_047 = 2.5415074087E-04 + progress = 0.056039 -RE_048 = 1.6731062778E-04 + progress = 0.341687 -RE_049 = 1.4624755183E-04 + progress = 0.125892 -RE_050 = 1.2146786785E-04 + progress = 0.169437 -RE_051 = 1.1875827980E-04 + progress = 0.022307 -RE_052 = 1.1394455826E-04 + progress = 0.040534 -RE_053 = 9.6116883391E-05 + progress = 0.156459 -RE_054 = 6.7958998193E-05 + progress = 0.292955 -RE_055 = 6.7752276449E-05 + progress = 0.003042 -RE_056 = 6.8888381861E-05 - progress =-0.016769 -RE_057 = 5.9775260995E-05 + progress = 0.132288 -RE_058 = 3.7282197708E-05 + progress = 0.376294 -RE_059 = 3.9892693729E-05 - progress =-0.070020 -RE_060 = 3.9234437018E-05 -+ progress = 0.016501 -RE_061 = 1.5200889198E-05 + progress = 0.612563 -RE_062 = 1.7032525864E-05 - progress =-0.120495 -RE_063 = 8.9957760987E-06 + progress = 0.471847 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 63 -Total number of matrix-vector products: 64 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0438 ---Everything below is processor times-- -Total time: 0.0387 - Initialization time: 0.0184 - init interaction: 0.0000 - init Dmatrix: 0.0020 - FFT setup: 0.0158 - make particle: 0.0001 - Internal fields: 0.0196 - one solution: 0.0196 - matvec products: 0.0177 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0002 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.87/CrossSec-Y deleted file mode 100644 index fd59a382..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.87/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.898831061e-25 -Qext = 1.07689593e-29 -Cabs = 1.831449183e-25 -Qabs = 1.038681224e-29 -Cenh = 1.8988310614E-25 -Crad = 6.7381878639E-27 - -EELS and Cathodoluminescence - -Peels = 3.5331344772E-04 -Pcl = 1.2537673488E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.87/log deleted file mode 100644 index 2db5e1ea..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.87/log +++ /dev/null @@ -1,72 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.87 -grid 7 -lambda 320.3726057457655 -m 0.81 0.39 ' -lambda: 320.3726057 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 0.81+0.39i -Dipoles/lambda: 14.9507 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.469284356 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:-296.8583296+667.6041282i -x_0 = E_inc -RE_000 = 2.2720084003E-01 -RE_001 = 1.0560206017E-01 + progress = 0.535204 -RE_002 = 1.9284356798E-02 + progress = 0.817387 -RE_003 = 8.0687801066E-03 + progress = 0.581589 -RE_004 = 4.2484664546E-03 + progress = 0.473469 -RE_005 = 7.7634470415E-04 + progress = 0.817265 -RE_006 = 1.7474547447E-04 + progress = 0.774913 -RE_007 = 6.5798993067E-05 + progress = 0.623458 -RE_008 = 1.8113882079E-05 + progress = 0.724709 -RE_009 = 4.5754304941E-06 + progress = 0.747408 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 9 -Total number of matrix-vector products: 10 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0228 ---Everything below is processor times-- -Total time: 0.0213 - Initialization time: 0.0177 - init interaction: 0.0000 - init Dmatrix: 0.0019 - FFT setup: 0.0153 - make particle: 0.0001 - Internal fields: 0.0029 - one solution: 0.0029 - matvec products: 0.0025 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.99/CrossSec-Y deleted file mode 100644 index 4be129a1..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.99/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.395592743e-25 -Qext = 1.358627488e-29 -Cabs = 2.276910845e-25 -Qabs = 1.291318681e-29 -Cenh = 2.3955927430E-25 -Crad = 1.1868189793E-26 - -EELS and Cathodoluminescence - -Peels = 4.3233948264E-04 -Pcl = 2.1418861990E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/3.99/log deleted file mode 100644 index d42ce7a4..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/3.99/log +++ /dev/null @@ -1,75 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/3.99 -grid 7 -lambda 310.737339407547 -m 1.13 0.62 ' -lambda: 310.7373394 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 1.13+0.62i -Dipoles/lambda: 14.5011 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.51484356 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:375.7630069+955.9068421i -x_0 = E_inc -RE_000 = 3.2354913689E-01 -RE_001 = 1.8253958643E-01 + progress = 0.435821 -RE_002 = 4.5856192994E-02 + progress = 0.748788 -RE_003 = 2.3792169070E-02 + progress = 0.481157 -RE_004 = 1.6241782445E-02 + progress = 0.317348 -RE_005 = 3.7539518534E-03 + progress = 0.768871 -RE_006 = 1.0734881644E-03 + progress = 0.714038 -RE_007 = 6.0016451497E-04 + progress = 0.440921 -RE_008 = 2.0042502019E-04 + progress = 0.666050 -RE_009 = 6.0804340753E-05 + progress = 0.696623 -RE_010 = 1.1785995338E-05 + progress = 0.806165 -RE_011 = 1.1479571575E-05 + progress = 0.025999 -RE_012 = 3.4907193784E-06 + progress = 0.695919 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 12 -Total number of matrix-vector products: 13 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0240 ---Everything below is processor times-- -Total time: 0.0235 - Initialization time: 0.0191 - init interaction: 0.0000 - init Dmatrix: 0.0054 - FFT setup: 0.0114 - make particle: 0.0002 - Internal fields: 0.0037 - one solution: 0.0037 - matvec products: 0.0033 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0002 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.12/CrossSec-Y deleted file mode 100644 index 2b8de464..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.93960032e-25 -Qext = 1.667153905e-29 -Cabs = 2.709462744e-25 -Qabs = 1.536634543e-29 -Cenh = 2.9396003196E-25 -Crad = 2.3013757588E-26 - -EELS and Cathodoluminescence - -Peels = 5.1377843946E-04 -Pcl = 4.0223061554E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.12/log deleted file mode 100644 index 23f59fdc..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.12/log +++ /dev/null @@ -1,79 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.12 -grid 7 -lambda 300.9325204456584 -m 1.34 0.96 ' -lambda: 300.9325204 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 1.34+0.96i -Dipoles/lambda: 14.0435 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.564199366 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:987.8489245+1218.539056i -x_0 = E_inc -RE_000 = 5.0068200966E-01 -RE_001 = 3.4945058681E-01 + progress = 0.302051 -RE_002 = 1.3368705067E-01 + progress = 0.617436 -RE_003 = 9.0040936073E-02 + progress = 0.326480 -RE_004 = 7.5402104861E-02 + progress = 0.162580 -RE_005 = 3.5658770994E-02 + progress = 0.527085 -RE_006 = 1.2154659409E-02 + progress = 0.659140 -RE_007 = 9.4759355353E-03 + progress = 0.220387 -RE_008 = 4.6849895655E-03 + progress = 0.505591 -RE_009 = 2.0899090860E-03 + progress = 0.553914 -RE_010 = 5.4160533181E-04 + progress = 0.740847 -RE_011 = 5.2411696326E-04 + progress = 0.032290 -RE_012 = 3.8304921357E-04 + progress = 0.269153 -RE_013 = 3.0805714592E-04 + progress = 0.195777 -RE_014 = 4.0775481927E-05 + progress = 0.867637 -RE_015 = 1.4335540722E-05 + progress = 0.648427 -RE_016 = 4.8324928198E-06 + progress = 0.662901 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 16 -Total number of matrix-vector products: 17 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0196 ---Everything below is processor times-- -Total time: 0.0194 - Initialization time: 0.0139 - init interaction: 0.0000 - init Dmatrix: 0.0019 - FFT setup: 0.0113 - make particle: 0.0001 - Internal fields: 0.0048 - one solution: 0.0048 - matvec products: 0.0043 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.24/CrossSec-Y deleted file mode 100644 index 0fefe5cb..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.24/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.131983351e-25 -Qext = 1.776261297e-29 -Cabs = 2.849000968e-25 -Qabs = 1.615771729e-29 -Cenh = 3.1319833514E-25 -Crad = 2.8298238305E-26 - -EELS and Cathodoluminescence - -Peels = 5.3191029202E-04 -Pcl = 4.8059400423E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.24/log deleted file mode 100644 index 0507a68f..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.24/log +++ /dev/null @@ -1,82 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.24 -grid 7 -lambda 292.4155623198378 -m 1.39 1.16 ' -lambda: 292.4155623 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 1.39+1.16i -Dipoles/lambda: 13.6461 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.60975857 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:1282.44714+1329.812388i -x_0 = E_inc -RE_000 = 5.9645063735E-01 -RE_001 = 4.4920950171E-01 + progress = 0.246862 -RE_002 = 1.9937948819E-01 + progress = 0.556155 -RE_003 = 1.4677642794E-01 + progress = 0.263834 -RE_004 = 1.3012460051E-01 + progress = 0.113450 -RE_005 = 7.6033186759E-02 + progress = 0.415689 -RE_006 = 2.8838509554E-02 + progress = 0.620712 -RE_007 = 2.4096743569E-02 + progress = 0.164425 -RE_008 = 1.6442585710E-02 + progress = 0.317643 -RE_009 = 7.5570235553E-03 + progress = 0.540399 -RE_010 = 2.1562574880E-03 + progress = 0.714668 -RE_011 = 2.0751199164E-03 + progress = 0.037629 -RE_012 = 2.1713459309E-03 - progress =-0.046371 -RE_013 = 1.5528353517E-03 + progress = 0.284851 -RE_014 = 3.0003843219E-04 + progress = 0.806780 -RE_015 = 1.0994666537E-04 + progress = 0.633558 -RE_016 = 4.7013106658E-05 + progress = 0.572401 -RE_017 = 2.6847456260E-05 + progress = 0.428937 -RE_018 = 1.4295609950E-05 + progress = 0.467525 -RE_019 = 9.5881615893E-06 + progress = 0.329293 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 19 -Total number of matrix-vector products: 20 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0201 ---Everything below is processor times-- -Total time: 0.0199 - Initialization time: 0.0136 - init interaction: 0.0000 - init Dmatrix: 0.0019 - FFT setup: 0.0110 - make particle: 0.0001 - Internal fields: 0.0056 - one solution: 0.0056 - matvec products: 0.0050 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.36/CrossSec-Y deleted file mode 100644 index 3fc442f6..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.36/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.124727109e-25 -Qext = 1.772146018e-29 -Cabs = 2.826009931e-25 -Qabs = 1.602732678e-29 -Cenh = 3.1247271092E-25 -Crad = 2.9871717796E-26 - -EELS and Cathodoluminescence - -Peels = 5.1607213634E-04 -Pcl = 4.9335384116E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.36/log deleted file mode 100644 index c8928cbb..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.36/log +++ /dev/null @@ -1,86 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.36 -grid 7 -lambda 284.36742757709 -m 1.41 1.26 ' -lambda: 284.3674276 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 1.41+1.26i -Dipoles/lambda: 13.2705 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.655317775 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:1429.042554+1361.777606i -x_0 = E_inc -RE_000 = 6.4424584434E-01 -RE_001 = 5.0371365355E-01 + progress = 0.218134 -RE_002 = 2.3873897250E-01 + progress = 0.526042 -RE_003 = 1.8330354695E-01 + progress = 0.232201 -RE_004 = 1.6769294335E-01 + progress = 0.085163 -RE_005 = 1.0131532278E-01 + progress = 0.395828 -RE_006 = 4.1336621737E-02 + progress = 0.592000 -RE_007 = 3.4766216303E-02 + progress = 0.158949 -RE_008 = 2.8561350602E-02 + progress = 0.178474 -RE_009 = 1.2422723721E-02 + progress = 0.565051 -RE_010 = 3.8773400420E-03 + progress = 0.687883 -RE_011 = 3.6782814116E-03 + progress = 0.051339 -RE_012 = 4.0135528197E-03 - progress =-0.091149 -RE_013 = 2.6947265837E-03 + progress = 0.328593 -RE_014 = 6.6621130463E-04 + progress = 0.752772 -RE_015 = 2.5855659756E-04 + progress = 0.611900 -RE_016 = 1.3338163817E-04 + progress = 0.484130 -RE_017 = 8.7015837983E-05 + progress = 0.347618 -RE_018 = 5.5255969634E-05 + progress = 0.364990 -RE_019 = 3.5967236943E-05 + progress = 0.349080 -RE_020 = 1.8177255355E-05 + progress = 0.494616 -RE_021 = 1.0990408788E-05 + progress = 0.395376 -RE_022 = 1.2539054686E-05 - progress =-0.140909 -RE_023 = 5.9550103455E-06 + progress = 0.525083 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 23 -Total number of matrix-vector products: 24 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0223 ---Everything below is processor times-- -Total time: 0.0213 - Initialization time: 0.0138 - init interaction: 0.0000 - init Dmatrix: 0.0020 - FFT setup: 0.0111 - make particle: 0.0001 - Internal fields: 0.0068 - one solution: 0.0068 - matvec products: 0.0061 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.49/CrossSec-Y deleted file mode 100644 index 4846fe35..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.49/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.073439339e-25 -Qext = 1.743058865e-29 -Cabs = 2.77341515e-25 -Qabs = 1.572904271e-29 -Cenh = 3.0734393387E-25 -Crad = 3.0002418864E-26 - -EELS and Cathodoluminescence - -Peels = 4.9290487121E-04 -Pcl = 4.8116578127E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.49/log deleted file mode 100644 index 244d2b8e..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.49/log +++ /dev/null @@ -1,87 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.49 -grid 7 -lambda 276.1340722129426 -m 1.41 1.33 ' -lambda: 276.1340722 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 1.41+1.33i -Dipoles/lambda: 12.8863 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.70467358 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:1525.585354+1391.700564i -x_0 = E_inc -RE_000 = 6.8150115457E-01 -RE_001 = 5.4898546933E-01 + progress = 0.194447 -RE_002 = 2.7347324237E-01 + progress = 0.501857 -RE_003 = 2.1679357674E-01 + progress = 0.207259 -RE_004 = 2.0384029773E-01 + progress = 0.059749 -RE_005 = 1.2080013799E-01 + progress = 0.407379 -RE_006 = 5.2356616325E-02 + progress = 0.566585 -RE_007 = 4.3522257425E-02 + progress = 0.168734 -RE_008 = 4.0114429969E-02 + progress = 0.078301 -RE_009 = 1.6469020698E-02 + progress = 0.589449 -RE_010 = 5.7588203799E-03 + progress = 0.650324 -RE_011 = 5.3724647446E-03 + progress = 0.067089 -RE_012 = 5.6712589854E-03 - progress =-0.055616 -RE_013 = 3.8019357642E-03 + progress = 0.329613 -RE_014 = 1.0529859586E-03 + progress = 0.723040 -RE_015 = 4.5216863286E-04 + progress = 0.570584 -RE_016 = 2.8845972489E-04 + progress = 0.362053 -RE_017 = 2.2270283806E-04 + progress = 0.227959 -RE_018 = 1.6636603143E-04 + progress = 0.252969 -RE_019 = 9.3561137842E-05 + progress = 0.437619 -RE_020 = 4.8781478787E-05 + progress = 0.478614 -RE_021 = 2.9016549985E-05 + progress = 0.405173 -RE_022 = 3.3567831953E-05 - progress =-0.156851 -RE_023 = 1.2875413916E-05 + progress = 0.616436 -RE_024 = 3.7172613335E-06 + progress = 0.711290 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 24 -Total number of matrix-vector products: 25 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0234 ---Everything below is processor times-- -Total time: 0.0214 - Initialization time: 0.0137 - init interaction: 0.0000 - init Dmatrix: 0.0020 - FFT setup: 0.0111 - make particle: 0.0001 - Internal fields: 0.0070 - one solution: 0.0070 - matvec products: 0.0063 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0002 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.61/CrossSec-Y deleted file mode 100644 index 276bc204..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.61/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.034562758e-25 -Qext = 1.721010546e-29 -Cabs = 2.742564225e-25 -Qabs = 1.555407593e-29 -Cenh = 3.0345627581E-25 -Crad = 2.9199853274E-26 - -EELS and Cathodoluminescence - -Peels = 4.7400181389E-04 -Pcl = 4.5610470176E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.61/log deleted file mode 100644 index 04b67880..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.61/log +++ /dev/null @@ -1,87 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.61 -grid 7 -lambda 268.9462004850569 -m 1.38 1.37 ' -lambda: 268.9462005 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 1.38+1.37i -Dipoles/lambda: 12.5508 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.750232785 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:1572.865775+1447.537846i -x_0 = E_inc -RE_000 = 7.1239266403E-01 -RE_001 = 5.8802559280E-01 + progress = 0.174577 -RE_002 = 3.0475205059E-01 + progress = 0.481737 -RE_003 = 2.4736898534E-01 + progress = 0.188294 -RE_004 = 2.3805833519E-01 + progress = 0.037639 -RE_005 = 1.3284698305E-01 + progress = 0.441956 -RE_006 = 6.0637737564E-02 + progress = 0.543552 -RE_007 = 4.9211746228E-02 + progress = 0.188430 -RE_008 = 4.8401033617E-02 + progress = 0.016474 -RE_009 = 1.8861133308E-02 + progress = 0.610315 -RE_010 = 7.3907016635E-03 + progress = 0.608152 -RE_011 = 6.8006140545E-03 + progress = 0.079842 -RE_012 = 6.8243486474E-03 - progress =-0.003490 -RE_013 = 4.7575159900E-03 + progress = 0.302862 -RE_014 = 1.5178515206E-03 + progress = 0.680957 -RE_015 = 7.0866558859E-04 + progress = 0.533113 -RE_016 = 5.3805271662E-04 + progress = 0.240752 -RE_017 = 4.2970035834E-04 + progress = 0.201379 -RE_018 = 4.0393055697E-04 + progress = 0.059972 -RE_019 = 1.9463824634E-04 + progress = 0.518139 -RE_020 = 9.2028711038E-05 + progress = 0.527181 -RE_021 = 6.7823720172E-05 + progress = 0.263016 -RE_022 = 7.1481397842E-05 - progress =-0.053929 -RE_023 = 1.8371478256E-05 + progress = 0.742989 -RE_024 = 5.8087213657E-06 + progress = 0.683819 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 24 -Total number of matrix-vector products: 25 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0222 ---Everything below is processor times-- -Total time: 0.0215 - Initialization time: 0.0137 - init interaction: 0.0000 - init Dmatrix: 0.0019 - FFT setup: 0.0112 - make particle: 0.0001 - Internal fields: 0.0071 - one solution: 0.0071 - matvec products: 0.0064 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.74/CrossSec-Y deleted file mode 100644 index 40258bfd..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.96245047e-25 -Qext = 1.680113054e-29 -Cabs = 2.685059292e-25 -Qabs = 1.522794461e-29 -Cenh = 2.9624504701E-25 -Crad = 2.7739117826E-26 - -EELS and Cathodoluminescence - -Peels = 4.5004667946E-04 -Pcl = 4.2140444186E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.74/log deleted file mode 100644 index fa686fd2..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.74/log +++ /dev/null @@ -1,87 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.74 -grid 7 -lambda 261.57003886837816 -m 1.35 1.39 ' -lambda: 261.5700389 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 1.35+1.39i -Dipoles/lambda: 12.2066 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.79958859 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:1594.630338+1497.731892i -x_0 = E_inc -RE_000 = 7.3651776540E-01 -RE_001 = 6.2101300316E-01 + progress = 0.156825 -RE_002 = 3.3500161111E-01 + progress = 0.460556 -RE_003 = 2.7799289536E-01 + progress = 0.170174 -RE_004 = 2.7359605695E-01 + progress = 0.015816 -RE_005 = 1.3959339797E-01 + progress = 0.489783 -RE_006 = 6.7077576547E-02 + progress = 0.519479 -RE_007 = 5.2545947220E-02 + progress = 0.216639 -RE_008 = 5.4471930109E-02 - progress =-0.036653 -RE_009 = 2.0088735577E-02 + progress = 0.631209 -RE_010 = 8.8361106377E-03 + progress = 0.560146 -RE_011 = 8.0487346217E-03 + progress = 0.089109 -RE_012 = 7.6414906314E-03 + progress = 0.050597 -RE_013 = 5.6369279959E-03 + progress = 0.262326 -RE_014 = 2.1640769489E-03 + progress = 0.616089 -RE_015 = 1.0705457213E-03 + progress = 0.505311 -RE_016 = 9.4405799428E-04 + progress = 0.118153 -RE_017 = 6.8721354617E-04 + progress = 0.272064 -RE_018 = 6.3437675512E-04 + progress = 0.076886 -RE_019 = 5.4406626886E-04 + progress = 0.142361 -RE_020 = 1.9653755011E-04 + progress = 0.638762 -RE_021 = 2.0490320185E-04 - progress =-0.042565 -RE_022 = 2.2264661765E-04 - progress =-0.086594 -RE_023 = 2.1662939207E-05 + progress = 0.902703 -RE_024 = 8.2188564069E-06 + progress = 0.620603 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 24 -Total number of matrix-vector products: 25 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0217 ---Everything below is processor times-- -Total time: 0.0212 - Initialization time: 0.0126 - init interaction: 0.0000 - init Dmatrix: 0.0020 - FFT setup: 0.0099 - make particle: 0.0001 - Internal fields: 0.0072 - one solution: 0.0072 - matvec products: 0.0065 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0009 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.86/CrossSec-Y deleted file mode 100644 index 7187e8bd..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.86/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.868566799e-25 -Qext = 1.62686822e-29 -Cabs = 2.60811378e-25 -Qabs = 1.479155872e-29 -Cenh = 2.8685667987E-25 -Crad = 2.6045301885E-26 - -EELS and Cathodoluminescence - -Peels = 4.2502404837E-04 -Pcl = 3.8590280182E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.86/log deleted file mode 100644 index a01af0ee..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.86/log +++ /dev/null @@ -1,88 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.86 -grid 7 -lambda 255.11151939014658 -m 1.33 1.39 ' -lambda: 255.1115194 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 1.33+1.39i -Dipoles/lambda: 11.9052 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.845147795 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:1589.614164+1528.698714i -x_0 = E_inc -RE_000 = 7.4916055460E-01 -RE_001 = 6.4151182186E-01 + progress = 0.143692 -RE_002 = 3.5909263475E-01 + progress = 0.440240 -RE_003 = 3.0307410448E-01 + progress = 0.156000 -RE_004 = 3.0361109265E-01 - progress =-0.001772 -RE_005 = 1.3994822904E-01 + progress = 0.539054 -RE_006 = 7.0446421405E-02 + progress = 0.496625 -RE_007 = 5.2990530505E-02 + progress = 0.247790 -RE_008 = 5.7032561266E-02 - progress =-0.076278 -RE_009 = 2.0154680238E-02 + progress = 0.646611 -RE_010 = 9.8196295858E-03 + progress = 0.512787 -RE_011 = 8.9528682234E-03 + progress = 0.088268 -RE_012 = 8.0931438415E-03 + progress = 0.096028 -RE_013 = 6.3217966900E-03 + progress = 0.218870 -RE_014 = 2.7886301435E-03 + progress = 0.558886 -RE_015 = 1.3940716549E-03 + progress = 0.500087 -RE_016 = 1.2983879735E-03 + progress = 0.068636 -RE_017 = 8.3978253698E-04 + progress = 0.353211 -RE_018 = 6.8648545131E-04 + progress = 0.182544 -RE_019 = 4.8311896181E-04 + progress = 0.296243 -RE_020 = 2.2736774849E-04 + progress = 0.529375 -RE_021 = 2.3076001653E-04 - progress =-0.014920 -RE_022 = 2.2435927664E-04 + progress = 0.027738 -RE_023 = 2.1920686508E-05 + progress = 0.902297 -RE_024 = 1.0516838329E-05 + progress = 0.520232 -RE_025 = 9.5551100120E-06 + progress = 0.091447 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 25 -Total number of matrix-vector products: 26 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0271 ---Everything below is processor times-- -Total time: 0.0263 - Initialization time: 0.0182 - init interaction: 0.0000 - init Dmatrix: 0.0037 - FFT setup: 0.0125 - make particle: 0.0002 - Internal fields: 0.0074 - one solution: 0.0074 - matvec products: 0.0067 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0002 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.98/CrossSec-Y deleted file mode 100644 index c56a79de..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.98/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.778240927e-25 -Qext = 1.575641144e-29 -Cabs = 2.533622776e-25 -Qabs = 1.436909323e-29 -Cenh = 2.7782409269E-25 -Crad = 2.4461815132E-26 - -EELS and Cathodoluminescence - -Peels = 4.0172176983E-04 -Pcl = 3.5370739712E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/4.98/log deleted file mode 100644 index 5b695a20..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/4.98/log +++ /dev/null @@ -1,91 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/4.98 -grid 7 -lambda 248.96425386267316 -m 1.31 1.39 ' -lambda: 248.9642539 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 1.31+1.39i -Dipoles/lambda: 11.6183 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.890707 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:1584.567744+1560.576i -x_0 = E_inc -RE_000 = 7.6203621235E-01 -RE_001 = 6.6216868641E-01 + progress = 0.131054 -RE_002 = 3.8817512021E-01 + progress = 0.413782 -RE_003 = 3.3235791944E-01 + progress = 0.143794 -RE_004 = 3.3822244998E-01 - progress =-0.017645 -RE_005 = 1.4006420355E-01 + progress = 0.585881 -RE_006 = 7.4519871653E-02 + progress = 0.467959 -RE_007 = 5.3557646418E-02 + progress = 0.281297 -RE_008 = 5.9165778918E-02 - progress =-0.104712 -RE_009 = 2.0783736693E-02 + progress = 0.648720 -RE_010 = 1.1396422108E-02 + progress = 0.451666 -RE_011 = 1.0468984916E-02 + progress = 0.081380 -RE_012 = 9.0073480468E-03 + progress = 0.139616 -RE_013 = 7.6224904694E-03 + progress = 0.153748 -RE_014 = 3.7144317185E-03 + progress = 0.512701 -RE_015 = 1.7994588134E-03 + progress = 0.515549 -RE_016 = 1.5916542534E-03 + progress = 0.115482 -RE_017 = 9.4994588644E-04 + progress = 0.403171 -RE_018 = 7.3892485827E-04 + progress = 0.222140 -RE_019 = 5.4620082841E-04 + progress = 0.260817 -RE_020 = 2.8244375584E-04 + progress = 0.482894 -RE_021 = 2.7066344976E-04 + progress = 0.041709 -RE_022 = 2.2433446475E-04 + progress = 0.171168 -RE_023 = 2.3779060784E-05 + progress = 0.894002 -RE_024 = 1.4633105624E-05 + progress = 0.384622 -RE_025 = 1.1666016109E-05 + progress = 0.202766 -RE_026 = 1.0905432625E-05 + progress = 0.065197 -RE_027 = 1.1222094326E-05 - progress =-0.029037 -RE_028 = 7.3313677193E-06 + progress = 0.346702 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 28 -Total number of matrix-vector products: 29 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0249 ---Everything below is processor times-- -Total time: 0.0243 - Initialization time: 0.0128 - init interaction: 0.0000 - init Dmatrix: 0.0019 - FFT setup: 0.0103 - make particle: 0.0001 - Internal fields: 0.0107 - one solution: 0.0107 - matvec products: 0.0092 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0004 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/7/5.11/CrossSec-Y deleted file mode 100644 index baf0c79b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/5.11/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.658554333e-25 -Qext = 1.507762538e-29 -Cabs = 2.431653879e-25 -Qabs = 1.379079065e-29 -Cenh = 2.6585543327E-25 -Crad = 2.2690045417E-26 - -EELS and Cathodoluminescence - -Peels = 3.7463594637E-04 -Pcl = 3.1974169320E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/7/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/7/5.11/log deleted file mode 100644 index d30f09b6..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/7/5.11/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/7/5.11 -grid 7 -lambda 242.63052529082435 -m 1.3 1.38 ' -lambda: 242.6305253 -shape: sphere; diameter:150 -box dimensions: 7x7x7 -refractive index: 1.3+1.38i -Dipoles/lambda: 11.3228 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 179 -Volume-equivalent size parameter: 1.940062805 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 14x14x14 -Memory usage for MatVec matrices: 0.1 MB -Total memory usage: 0.2 MB - -here we go, calc Y - -CoupleConstant:1565.624895+1574.207961i -x_0 = E_inc -RE_000 = 7.6762848162E-01 -RE_001 = 6.7544697130E-01 + progress = 0.120086 -RE_002 = 4.1832855602E-01 + progress = 0.380664 -RE_003 = 3.6136873491E-01 + progress = 0.136160 -RE_004 = 3.7202734378E-01 - progress =-0.029495 -RE_005 = 1.3682410397E-01 + progress = 0.632220 -RE_006 = 7.7290355977E-02 + progress = 0.435112 -RE_007 = 5.2522287162E-02 + progress = 0.320455 -RE_008 = 5.8622552370E-02 - progress =-0.116146 -RE_009 = 2.1443072991E-02 + progress = 0.634218 -RE_010 = 1.3770915590E-02 + progress = 0.357792 -RE_011 = 1.2672514914E-02 + progress = 0.079762 -RE_012 = 1.0153403878E-02 + progress = 0.198785 -RE_013 = 9.4180174560E-03 + progress = 0.072428 -RE_014 = 4.8643940160E-03 + progress = 0.483501 -RE_015 = 2.3625120380E-03 + progress = 0.514326 -RE_016 = 1.6888614554E-03 + progress = 0.285142 -RE_017 = 1.0036832299E-03 + progress = 0.405704 -RE_018 = 7.5008012706E-04 + progress = 0.252672 -RE_019 = 5.3196587644E-04 + progress = 0.290788 -RE_020 = 3.6946471416E-04 + progress = 0.305473 -RE_021 = 3.3329267413E-04 + progress = 0.097904 -RE_022 = 1.8699597483E-04 + progress = 0.438944 -RE_023 = 2.4193056280E-05 + progress = 0.870623 -RE_024 = 1.8279153799E-05 + progress = 0.244446 -RE_025 = 1.3280222218E-05 + progress = 0.273477 -RE_026 = 1.0371899528E-05 + progress = 0.218997 -RE_027 = 9.7727990797E-06 + progress = 0.057762 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0244 ---Everything below is processor times-- -Total time: 0.0240 - Initialization time: 0.0156 - init interaction: 0.0000 - init Dmatrix: 0.0019 - FFT setup: 0.0130 - make particle: 0.0001 - Internal fields: 0.0078 - one solution: 0.0078 - matvec products: 0.0070 - incident beam: 0.0002 - init solver: 0.0003 - one iteration: 0.0003 - matvec products: 0.0002 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.0/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.0/CrossSec-Y deleted file mode 100644 index 59d06db9..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.0/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.208921093e-24 -Qext = 6.645575409e-29 -Cabs = 8.114195313e-25 -Qabs = 4.460464552e-29 -Cenh = 1.2089210934E-24 -Crad = 3.9750156210E-25 - -EELS and Cathodoluminescence - -Peels = 2.9017601080E-03 -Pcl = 9.5411866175E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.0/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.0/log deleted file mode 100644 index 2b7434a1..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.0/log +++ /dev/null @@ -1,477 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.0 -grid 8 -lambda 413.2806614120375 -m 0.05 2.28 ' -lambda: 413.2806614 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 0.05+2.28i -Dipoles/lambda: 22.0416 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.156891235 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:3043.408777+104.8528326i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 7.7735344634E-01 + progress = 0.222647 -RE_002 = 7.6782097841E-01 + progress = 0.012263 -RE_003 = 7.8398225965E-01 - progress =-0.021048 -RE_004 = 7.8001704694E-01 -+ progress = 0.005058 -RE_005 = 7.5787600103E-01 + progress = 0.028385 -RE_006 = 7.0650015454E-01 + progress = 0.067789 -RE_007 = 6.8056190861E-01 + progress = 0.036714 -RE_008 = 4.9620303623E-01 + progress = 0.270892 -RE_009 = 4.8057234584E-01 + progress = 0.031501 -RE_010 = 4.3476800040E-01 + progress = 0.095312 -RE_011 = 3.9954594866E-01 + progress = 0.081013 -RE_012 = 4.0026143793E-01 - progress =-0.001791 -RE_013 = 4.0071586424E-01 - progress =-0.001135 -RE_014 = 3.9284078698E-01 + progress = 0.019653 -RE_015 = 3.8457094796E-01 + progress = 0.021051 -RE_016 = 3.8330585566E-01 + progress = 0.003290 -RE_017 = 3.8358414767E-01 - progress =-0.000726 -RE_018 = 3.8370271909E-01 - progress =-0.000309 -RE_019 = 3.8402453181E-01 - progress =-0.000839 -RE_020 = 3.8389184617E-01 -+ progress = 0.000346 -RE_021 = 3.6441023519E-01 + progress = 0.050748 -RE_022 = 3.5119062090E-01 + progress = 0.036277 -RE_023 = 3.3940594210E-01 + progress = 0.033556 -RE_024 = 3.3037095357E-01 + progress = 0.026620 -RE_025 = 3.2783348205E-01 + progress = 0.007681 -RE_026 = 3.2179052313E-01 + progress = 0.018433 -RE_027 = 3.2246260699E-01 - progress =-0.002089 -RE_028 = 3.2229065444E-01 -+ progress = 0.000533 -RE_029 = 3.1567653505E-01 + progress = 0.020522 -RE_030 = 3.1463080756E-01 + progress = 0.003313 -RE_031 = 3.0767888933E-01 + progress = 0.022095 -RE_032 = 3.0534606567E-01 + progress = 0.007582 -RE_033 = 2.9156456806E-01 + progress = 0.045134 -RE_034 = 2.8061187193E-01 + progress = 0.037565 -RE_035 = 2.8027443435E-01 + progress = 0.001203 -RE_036 = 2.8135134517E-01 - progress =-0.003842 -RE_037 = 2.8307756681E-01 - progress =-0.006135 -RE_038 = 2.8291659762E-01 -+ progress = 0.000569 -RE_039 = 2.8458730515E-01 - progress =-0.005905 -RE_040 = 2.8656753194E-01 - progress =-0.006958 -RE_041 = 2.8809132415E-01 - progress =-0.005317 -RE_042 = 2.9006276489E-01 - progress =-0.006843 -RE_043 = 2.9106253831E-01 - progress =-0.003447 -RE_044 = 2.9111819692E-01 - progress =-0.000191 -RE_045 = 2.9315647776E-01 - progress =-0.007002 -RE_046 = 2.9302886406E-01 -+ progress = 0.000435 -RE_047 = 2.9438211219E-01 - progress =-0.004618 -RE_048 = 2.9470473241E-01 - progress =-0.001096 -RE_049 = 2.9469712359E-01 -+ progress = 0.000026 -RE_050 = 2.9495354316E-01 - progress =-0.000870 -RE_051 = 2.9497987596E-01 - progress =-0.000089 -RE_052 = 2.9442697199E-01 -+ progress = 0.001874 -RE_053 = 2.9410811724E-01 -+ progress = 0.001083 -RE_054 = 2.9394499947E-01 -+ progress = 0.000555 -RE_055 = 2.9374528218E-01 -+ progress = 0.000679 -RE_056 = 2.9365127464E-01 -+ progress = 0.000320 -RE_057 = 2.9376421006E-01 - progress =-0.000385 -RE_058 = 2.9396678924E-01 - progress =-0.000690 -RE_059 = 2.9392223059E-01 -+ progress = 0.000152 -RE_060 = 2.9382693931E-01 -+ progress = 0.000324 -RE_061 = 2.9312268064E-01 -+ progress = 0.002397 -RE_062 = 2.9229019055E-01 -+ progress = 0.002840 -RE_063 = 2.9132237011E-01 -+ progress = 0.003311 -RE_064 = 2.9053343875E-01 -+ progress = 0.002708 -RE_065 = 2.8903909494E-01 -+ progress = 0.005143 -RE_066 = 2.8808016808E-01 -+ progress = 0.003318 -RE_067 = 2.8608909707E-01 -+ progress = 0.006912 -RE_068 = 2.8563851149E-01 -+ progress = 0.001575 -RE_069 = 2.8499851453E-01 -+ progress = 0.002241 -RE_070 = 2.8336618976E-01 -+ progress = 0.005727 -RE_071 = 2.7858409722E-01 + progress = 0.016876 -RE_072 = 2.7769444707E-01 + progress = 0.003193 -RE_073 = 2.7757725477E-01 + progress = 0.000422 -RE_074 = 2.7451913165E-01 + progress = 0.011017 -RE_075 = 2.7357120403E-01 + progress = 0.003453 -RE_076 = 2.7339218649E-01 + progress = 0.000654 -RE_077 = 2.7258824341E-01 + progress = 0.002941 -RE_078 = 2.7220730209E-01 + progress = 0.001397 -RE_079 = 2.7067658456E-01 + progress = 0.005623 -RE_080 = 2.6964713075E-01 + progress = 0.003803 -RE_081 = 2.6570533285E-01 + progress = 0.014618 -RE_082 = 2.6228538698E-01 + progress = 0.012871 -RE_083 = 2.5853022879E-01 + progress = 0.014317 -RE_084 = 2.5525207679E-01 + progress = 0.012680 -RE_085 = 2.5344160851E-01 + progress = 0.007093 -RE_086 = 2.5100869068E-01 + progress = 0.009600 -RE_087 = 2.4934086765E-01 + progress = 0.006644 -RE_088 = 2.4895089376E-01 + progress = 0.001564 -RE_089 = 2.4862933007E-01 + progress = 0.001292 -RE_090 = 2.4724762665E-01 + progress = 0.005557 -RE_091 = 2.4495092284E-01 + progress = 0.009289 -RE_092 = 2.4145296113E-01 + progress = 0.014280 -RE_093 = 2.3533534563E-01 + progress = 0.025337 -RE_094 = 2.3530556727E-01 + progress = 0.000127 -RE_095 = 2.3468084647E-01 + progress = 0.002655 -RE_096 = 2.2902522649E-01 + progress = 0.024099 -RE_097 = 2.1616325689E-01 + progress = 0.056160 -RE_098 = 2.1381986905E-01 + progress = 0.010841 -RE_099 = 2.1061097053E-01 + progress = 0.015007 -RE_100 = 2.0925775723E-01 + progress = 0.006425 -RE_101 = 2.0451815115E-01 + progress = 0.022650 -RE_102 = 1.9861684606E-01 + progress = 0.028855 -RE_103 = 1.8662963720E-01 + progress = 0.060353 -RE_104 = 1.8017814131E-01 + progress = 0.034568 -RE_105 = 1.6882324253E-01 + progress = 0.063020 -RE_106 = 1.6109436562E-01 + progress = 0.045781 -RE_107 = 1.5265976019E-01 + progress = 0.052358 -RE_108 = 1.5311440782E-01 - progress =-0.002978 -RE_109 = 1.5277147327E-01 -+ progress = 0.002240 -RE_110 = 1.5066083993E-01 + progress = 0.013816 -RE_111 = 1.4858305502E-01 + progress = 0.013791 -RE_112 = 1.4730985900E-01 + progress = 0.008569 -RE_113 = 1.4695919843E-01 + progress = 0.002380 -RE_114 = 1.4625141219E-01 + progress = 0.004816 -RE_115 = 1.4304798910E-01 + progress = 0.021904 -RE_116 = 1.4005504300E-01 + progress = 0.020923 -RE_117 = 1.3090100543E-01 + progress = 0.065360 -RE_118 = 1.3020197019E-01 + progress = 0.005340 -RE_119 = 1.2877108975E-01 + progress = 0.010990 -RE_120 = 1.2838450952E-01 + progress = 0.003002 -RE_121 = 1.2771888592E-01 + progress = 0.005185 -RE_122 = 1.2635018481E-01 + progress = 0.010717 -RE_123 = 1.2590981108E-01 + progress = 0.003485 -RE_124 = 1.2506664010E-01 + progress = 0.006697 -RE_125 = 1.2489719478E-01 + progress = 0.001355 -RE_126 = 1.2461439497E-01 + progress = 0.002264 -RE_127 = 1.2201227496E-01 + progress = 0.020881 -RE_128 = 1.2129727414E-01 + progress = 0.005860 -RE_129 = 1.1801915400E-01 + progress = 0.027026 -RE_130 = 1.1538027182E-01 + progress = 0.022360 -RE_131 = 1.1408509837E-01 + progress = 0.011225 -RE_132 = 1.1220971367E-01 + progress = 0.016438 -RE_133 = 1.1254929631E-01 - progress =-0.003026 -RE_134 = 1.1240096505E-01 -+ progress = 0.001318 -RE_135 = 1.1214036492E-01 + progress = 0.002318 -RE_136 = 1.1163925933E-01 + progress = 0.004469 -RE_137 = 1.1006826465E-01 + progress = 0.014072 -RE_138 = 1.0923195548E-01 + progress = 0.007598 -RE_139 = 1.0899849114E-01 + progress = 0.002137 -RE_140 = 1.0888689264E-01 + progress = 0.001024 -RE_141 = 1.0882191891E-01 + progress = 0.000597 -RE_142 = 1.0911202618E-01 - progress =-0.002666 -RE_143 = 1.0902183606E-01 -+ progress = 0.000827 -RE_144 = 1.0907270320E-01 - progress =-0.000467 -RE_145 = 1.0874914683E-01 + progress = 0.002966 -RE_146 = 1.0867958581E-01 + progress = 0.000640 -RE_147 = 1.0839528863E-01 + progress = 0.002616 -RE_148 = 1.0744694884E-01 + progress = 0.008749 -RE_149 = 1.0452423315E-01 + progress = 0.027201 -RE_150 = 1.0391018224E-01 + progress = 0.005875 -RE_151 = 9.9396981254E-02 + progress = 0.043434 -RE_152 = 9.4512674136E-02 + progress = 0.049139 -RE_153 = 8.9539664080E-02 + progress = 0.052617 -RE_154 = 8.6835977010E-02 + progress = 0.030195 -RE_155 = 8.2668864966E-02 + progress = 0.047988 -RE_156 = 7.0795387012E-02 + progress = 0.143627 -RE_157 = 6.6182418798E-02 + progress = 0.065159 -RE_158 = 6.5991551662E-02 + progress = 0.002884 -RE_159 = 6.3554983021E-02 + progress = 0.036922 -RE_160 = 6.0991609370E-02 + progress = 0.040333 -RE_161 = 5.8196283512E-02 + progress = 0.045831 -RE_162 = 5.5110344521E-02 + progress = 0.053026 -RE_163 = 5.3849413907E-02 + progress = 0.022880 -RE_164 = 5.0796960114E-02 + progress = 0.056685 -RE_165 = 4.6476744748E-02 + progress = 0.085049 -RE_166 = 4.4642505559E-02 + progress = 0.039466 -RE_167 = 4.3674905557E-02 + progress = 0.021674 -RE_168 = 4.3177734952E-02 + progress = 0.011383 -RE_169 = 4.1760638360E-02 + progress = 0.032820 -RE_170 = 4.0738179173E-02 + progress = 0.024484 -RE_171 = 3.9445790875E-02 + progress = 0.031724 -RE_172 = 3.9486868739E-02 - progress =-0.001041 -RE_173 = 3.9026740478E-02 + progress = 0.011653 -RE_174 = 3.8286091155E-02 + progress = 0.018978 -RE_175 = 3.7827649409E-02 + progress = 0.011974 -RE_176 = 3.7532041397E-02 + progress = 0.007815 -RE_177 = 3.7437706329E-02 + progress = 0.002513 -RE_178 = 3.7421324888E-02 + progress = 0.000438 -RE_179 = 3.7143258121E-02 + progress = 0.007431 -RE_180 = 3.7026737356E-02 + progress = 0.003137 -RE_181 = 3.7242500820E-02 - progress =-0.005827 -RE_182 = 3.6786060407E-02 + progress = 0.012256 -RE_183 = 3.6819763876E-02 - progress =-0.000916 -RE_184 = 3.6780674728E-02 + progress = 0.001062 -RE_185 = 3.6864891681E-02 - progress =-0.002290 -RE_186 = 3.5995384365E-02 + progress = 0.023586 -RE_187 = 3.5857396293E-02 + progress = 0.003833 -RE_188 = 3.5596179255E-02 + progress = 0.007285 -RE_189 = 3.5520207941E-02 + progress = 0.002134 -RE_190 = 3.5611556902E-02 - progress =-0.002572 -RE_191 = 3.5809070234E-02 - progress =-0.005546 -RE_192 = 3.6108904515E-02 - progress =-0.008373 -RE_193 = 3.6072020333E-02 -+ progress = 0.001021 -RE_194 = 3.6276323291E-02 - progress =-0.005664 -RE_195 = 3.5958322907E-02 -+ progress = 0.008766 -RE_196 = 3.5370829565E-02 + progress = 0.016338 -RE_197 = 3.4862092810E-02 + progress = 0.014383 -RE_198 = 3.4226094269E-02 + progress = 0.018243 -RE_199 = 3.4335531187E-02 - progress =-0.003197 -RE_200 = 3.3887282057E-02 + progress = 0.013055 -RE_201 = 3.3422378965E-02 + progress = 0.013719 -RE_202 = 3.3010906626E-02 + progress = 0.012311 -RE_203 = 3.1563231999E-02 + progress = 0.043854 -RE_204 = 3.1197123255E-02 + progress = 0.011599 -RE_205 = 3.1127120558E-02 + progress = 0.002244 -RE_206 = 3.1209451992E-02 - progress =-0.002645 -RE_207 = 3.1209881727E-02 - progress =-0.000014 -RE_208 = 3.0707815805E-02 + progress = 0.016087 -RE_209 = 3.0109634345E-02 + progress = 0.019480 -RE_210 = 2.9310003452E-02 + progress = 0.026557 -RE_211 = 2.8545366094E-02 + progress = 0.026088 -RE_212 = 2.8104323346E-02 + progress = 0.015451 -RE_213 = 2.7720350361E-02 + progress = 0.013662 -RE_214 = 2.7385756139E-02 + progress = 0.012070 -RE_215 = 2.7181010319E-02 + progress = 0.007476 -RE_216 = 2.7051960242E-02 + progress = 0.004748 -RE_217 = 2.6911350747E-02 + progress = 0.005198 -RE_218 = 2.6689573524E-02 + progress = 0.008241 -RE_219 = 2.6567501560E-02 + progress = 0.004574 -RE_220 = 2.6286865300E-02 + progress = 0.010563 -RE_221 = 2.6214180686E-02 + progress = 0.002765 -RE_222 = 2.6235478202E-02 - progress =-0.000812 -RE_223 = 2.6129540350E-02 + progress = 0.004038 -RE_224 = 2.6019027010E-02 + progress = 0.004229 -RE_225 = 2.5698181239E-02 + progress = 0.012331 -RE_226 = 2.5223723223E-02 + progress = 0.018463 -RE_227 = 2.4933070631E-02 + progress = 0.011523 -RE_228 = 2.4664986060E-02 + progress = 0.010752 -RE_229 = 2.4640829989E-02 + progress = 0.000979 -RE_230 = 2.4300025881E-02 + progress = 0.013831 -RE_231 = 2.3499349231E-02 + progress = 0.032950 -RE_232 = 2.3030860700E-02 + progress = 0.019936 -RE_233 = 2.2560732895E-02 + progress = 0.020413 -RE_234 = 2.1957067948E-02 + progress = 0.026757 -RE_235 = 2.1773686109E-02 + progress = 0.008352 -RE_236 = 2.1629795759E-02 + progress = 0.006608 -RE_237 = 2.1458142484E-02 + progress = 0.007936 -RE_238 = 2.1258463661E-02 + progress = 0.009306 -RE_239 = 2.1024364031E-02 + progress = 0.011012 -RE_240 = 2.0891200491E-02 + progress = 0.006334 -RE_241 = 2.0757701077E-02 + progress = 0.006390 -RE_242 = 1.9669885339E-02 + progress = 0.052405 -RE_243 = 1.9679515876E-02 - progress =-0.000490 -RE_244 = 1.9493275766E-02 + progress = 0.009464 -RE_245 = 1.8560018669E-02 + progress = 0.047876 -RE_246 = 1.8521995922E-02 + progress = 0.002049 -RE_247 = 1.8108234684E-02 + progress = 0.022339 -RE_248 = 1.7706566663E-02 + progress = 0.022182 -RE_249 = 1.7335521428E-02 + progress = 0.020955 -RE_250 = 1.6393670378E-02 + progress = 0.054331 -RE_251 = 1.6279948184E-02 + progress = 0.006937 -RE_252 = 1.5603444429E-02 + progress = 0.041554 -RE_253 = 1.4769232916E-02 + progress = 0.053463 -RE_254 = 1.3836260194E-02 + progress = 0.063170 -RE_255 = 1.2950396160E-02 + progress = 0.064025 -RE_256 = 1.2654273410E-02 + progress = 0.022866 -RE_257 = 1.2381571926E-02 + progress = 0.021550 -RE_258 = 1.2028705806E-02 + progress = 0.028499 -RE_259 = 1.1817028969E-02 + progress = 0.017598 -RE_260 = 1.1747165753E-02 + progress = 0.005912 -RE_261 = 1.1380915470E-02 + progress = 0.031178 -RE_262 = 1.0938311376E-02 + progress = 0.038890 -RE_263 = 1.0760768920E-02 + progress = 0.016231 -RE_264 = 1.0227363976E-02 + progress = 0.049569 -RE_265 = 1.0099026891E-02 + progress = 0.012548 -RE_266 = 9.9352072431E-03 + progress = 0.016221 -RE_267 = 9.7413268750E-03 + progress = 0.019514 -RE_268 = 9.1305567828E-03 + progress = 0.062699 -RE_269 = 9.0778625127E-03 + progress = 0.005771 -RE_270 = 9.0689048806E-03 + progress = 0.000987 -RE_271 = 8.9169512855E-03 + progress = 0.016755 -RE_272 = 8.7371118975E-03 + progress = 0.020168 -RE_273 = 8.6633076457E-03 + progress = 0.008447 -RE_274 = 8.5051513399E-03 + progress = 0.018256 -RE_275 = 8.2804073564E-03 + progress = 0.026424 -RE_276 = 8.1568839093E-03 + progress = 0.014918 -RE_277 = 8.1021087618E-03 + progress = 0.006715 -RE_278 = 8.0458313567E-03 + progress = 0.006946 -RE_279 = 8.0245203635E-03 + progress = 0.002649 -RE_280 = 8.0061155091E-03 + progress = 0.002294 -RE_281 = 8.0120909559E-03 - progress =-0.000746 -RE_282 = 8.0044330080E-03 + progress = 0.000956 -RE_283 = 7.9936117765E-03 + progress = 0.001352 -RE_284 = 7.9645956106E-03 + progress = 0.003630 -RE_285 = 7.8982566423E-03 + progress = 0.008329 -RE_286 = 7.8671021441E-03 + progress = 0.003944 -RE_287 = 7.8509366514E-03 + progress = 0.002055 -RE_288 = 7.7770297561E-03 + progress = 0.009414 -RE_289 = 7.5035678367E-03 + progress = 0.035163 -RE_290 = 7.3017304198E-03 + progress = 0.026899 -RE_291 = 7.1537688538E-03 + progress = 0.020264 -RE_292 = 6.7393355630E-03 + progress = 0.057932 -RE_293 = 6.4423424980E-03 + progress = 0.044069 -RE_294 = 6.2116506383E-03 + progress = 0.035809 -RE_295 = 6.0275910543E-03 + progress = 0.029631 -RE_296 = 5.8506591550E-03 + progress = 0.029354 -RE_297 = 5.7771478408E-03 + progress = 0.012565 -RE_298 = 5.6949465137E-03 + progress = 0.014229 -RE_299 = 5.6529246946E-03 + progress = 0.007379 -RE_300 = 5.6861392228E-03 - progress =-0.005876 -RE_301 = 5.6911008467E-03 - progress =-0.000873 -RE_302 = 5.6939573791E-03 - progress =-0.000502 -RE_303 = 5.6967327154E-03 - progress =-0.000487 -RE_304 = 5.7030698548E-03 - progress =-0.001112 -RE_305 = 5.7047009742E-03 - progress =-0.000286 -RE_306 = 5.7047515063E-03 - progress =-0.000009 -RE_307 = 5.7007024916E-03 -+ progress = 0.000710 -RE_308 = 5.6962260716E-03 -+ progress = 0.000785 -RE_309 = 5.6959133114E-03 -+ progress = 0.000055 -RE_310 = 5.7072759035E-03 - progress =-0.001995 -RE_311 = 5.7053932908E-03 -+ progress = 0.000330 -RE_312 = 5.7033501304E-03 -+ progress = 0.000358 -RE_313 = 5.7044924530E-03 - progress =-0.000200 -RE_314 = 5.7067468818E-03 - progress =-0.000395 -RE_315 = 5.7205045297E-03 - progress =-0.002411 -RE_316 = 5.7250893516E-03 - progress =-0.000801 -RE_317 = 5.7239740714E-03 -+ progress = 0.000195 -RE_318 = 5.7205748506E-03 -+ progress = 0.000594 -RE_319 = 5.7298411700E-03 - progress =-0.001620 -RE_320 = 5.7407914210E-03 - progress =-0.001911 -RE_321 = 5.7285115126E-03 -+ progress = 0.002139 -RE_322 = 5.7248476883E-03 -+ progress = 0.000640 -RE_323 = 5.7241921864E-03 -+ progress = 0.000115 -RE_324 = 5.7152093526E-03 -+ progress = 0.001569 -RE_325 = 5.7175423415E-03 - progress =-0.000408 -RE_326 = 5.7117001286E-03 -+ progress = 0.001022 -RE_327 = 5.7070132701E-03 -+ progress = 0.000821 -RE_328 = 5.7063095324E-03 -+ progress = 0.000123 -RE_329 = 5.6707007924E-03 -+ progress = 0.006240 -RE_330 = 5.6147741345E-03 + progress = 0.009862 -RE_331 = 5.5885103940E-03 + progress = 0.004678 -RE_332 = 5.5371806920E-03 + progress = 0.009185 -RE_333 = 5.3184848852E-03 + progress = 0.039496 -RE_334 = 5.3032057094E-03 + progress = 0.002873 -RE_335 = 5.1612599664E-03 + progress = 0.026766 -RE_336 = 5.0626833498E-03 + progress = 0.019099 -RE_337 = 4.4720114810E-03 + progress = 0.116672 -RE_338 = 4.2056121077E-03 + progress = 0.059570 -RE_339 = 2.9392250437E-03 + progress = 0.301118 -RE_340 = 2.9179958574E-03 + progress = 0.007223 -RE_341 = 2.6968840899E-03 + progress = 0.075775 -RE_342 = 2.0187001888E-03 + progress = 0.251469 -RE_343 = 1.9972871769E-03 + progress = 0.010607 -RE_344 = 1.7485814443E-03 + progress = 0.124522 -RE_345 = 1.7666280318E-03 - progress =-0.010321 -RE_346 = 1.6109126325E-03 + progress = 0.088143 -RE_347 = 1.4964357772E-03 + progress = 0.071063 -RE_348 = 1.4588507730E-03 + progress = 0.025116 -RE_349 = 1.3089107286E-03 + progress = 0.102780 -RE_350 = 1.3245820484E-03 - progress =-0.011973 -RE_351 = 1.2804116152E-03 + progress = 0.033347 -RE_352 = 1.2184834642E-03 + progress = 0.048366 -RE_353 = 1.1612906488E-03 + progress = 0.046938 -RE_354 = 1.1404171683E-03 + progress = 0.017974 -RE_355 = 1.1001160601E-03 + progress = 0.035339 -RE_356 = 1.0162045409E-03 + progress = 0.076275 -RE_357 = 9.7594093797E-04 + progress = 0.039622 -RE_358 = 9.7206622891E-04 + progress = 0.003970 -RE_359 = 9.3102352874E-04 + progress = 0.042222 -RE_360 = 9.1411030549E-04 + progress = 0.018166 -RE_361 = 9.1008912610E-04 + progress = 0.004399 -RE_362 = 9.0980923755E-04 + progress = 0.000308 -RE_363 = 9.1039083765E-04 - progress =-0.000639 -RE_364 = 9.1713485236E-04 - progress =-0.007408 -RE_365 = 9.2175066448E-04 - progress =-0.005033 -RE_366 = 9.2222596467E-04 - progress =-0.000516 -RE_367 = 9.2391139410E-04 - progress =-0.001828 -RE_368 = 9.0218722831E-04 + progress = 0.023513 -RE_369 = 8.8372644905E-04 + progress = 0.020462 -RE_370 = 8.7910664784E-04 + progress = 0.005228 -RE_371 = 8.6844887400E-04 + progress = 0.012123 -RE_372 = 8.3424893912E-04 + progress = 0.039380 -RE_373 = 8.2882021249E-04 + progress = 0.006507 -RE_374 = 8.2250327287E-04 + progress = 0.007622 -RE_375 = 8.1745719257E-04 + progress = 0.006135 -RE_376 = 8.0944598442E-04 + progress = 0.009800 -RE_377 = 8.0420741806E-04 + progress = 0.006472 -RE_378 = 7.9115258316E-04 + progress = 0.016233 -RE_379 = 7.8082027731E-04 + progress = 0.013060 -RE_380 = 7.7180128649E-04 + progress = 0.011551 -RE_381 = 7.3491142384E-04 + progress = 0.047797 -RE_382 = 5.1050051625E-04 + progress = 0.305358 -RE_383 = 2.6583072485E-04 + progress = 0.479274 -RE_384 = 2.3935046093E-04 + progress = 0.099613 -RE_385 = 2.2350329959E-04 + progress = 0.066209 -RE_386 = 1.7538911832E-04 + progress = 0.215273 -RE_387 = 1.6045849912E-04 + progress = 0.085129 -RE_388 = 1.4698215316E-04 + progress = 0.083986 -RE_389 = 1.3906836517E-04 + progress = 0.053842 -RE_390 = 1.3556822311E-04 + progress = 0.025168 -RE_391 = 1.3387124092E-04 + progress = 0.012518 -RE_392 = 1.3361000715E-04 + progress = 0.001951 -RE_393 = 1.3293775954E-04 + progress = 0.005031 -RE_394 = 1.3010515541E-04 + progress = 0.021308 -RE_395 = 1.2425821823E-04 + progress = 0.044940 -RE_396 = 1.1345408191E-04 + progress = 0.086949 -RE_397 = 1.0851532749E-04 + progress = 0.043531 -RE_398 = 1.0243230018E-04 + progress = 0.056057 -RE_399 = 8.2487086565E-05 + progress = 0.194716 -RE_400 = 7.5465297408E-05 + progress = 0.085126 -RE_401 = 7.2134400257E-05 + progress = 0.044138 -RE_402 = 7.1877991725E-05 + progress = 0.003555 -RE_403 = 7.1450834690E-05 + progress = 0.005943 -RE_404 = 7.1340622067E-05 + progress = 0.001542 -RE_405 = 6.7436197445E-05 + progress = 0.054729 -RE_406 = 6.4851972920E-05 + progress = 0.038321 -RE_407 = 6.2338683368E-05 + progress = 0.038754 -RE_408 = 5.7982683331E-05 + progress = 0.069876 -RE_409 = 5.1923464847E-05 + progress = 0.104500 -RE_410 = 4.8298569465E-05 + progress = 0.069812 -RE_411 = 4.7136994447E-05 + progress = 0.024050 -RE_412 = 4.4994500320E-05 + progress = 0.045452 -RE_413 = 2.5576432559E-05 + progress = 0.431565 -RE_414 = 9.1507312179E-06 + progress = 0.642220 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 414 -Total number of matrix-vector products: 414 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1614 ---Everything below is processor times-- -Total time: 0.1583 - Initialization time: 0.0143 - init interaction: 0.0000 - init Dmatrix: 0.0020 - FFT setup: 0.0116 - make particle: 0.0001 - Internal fields: 0.1435 - one solution: 0.1435 - matvec products: 0.1339 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0002 - matvec products: 0.0002 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.12/CrossSec-Y deleted file mode 100644 index c806718e..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.180544673e-24 -Qext = 1.198669966e-28 -Cabs = 1.678071921e-24 -Qabs = 9.224550346e-29 -Cenh = 2.1805446734E-24 -Crad = 5.0247275285E-25 - -EELS and Cathodoluminescence - -Peels = 5.0326322926E-03 -Pcl = 1.1596921783E-03 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.12/log deleted file mode 100644 index 7206f56d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.12/log +++ /dev/null @@ -1,468 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.12 -grid 8 -lambda 397.38525135772835 -m 0.05 2.07 ' -lambda: 397.3852514 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 0.05+2.07i -Dipoles/lambda: 21.1939 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.203166884 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:3625.249022+186.0654143i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 8.2488321308E-01 + progress = 0.175117 -RE_002 = 8.0449546808E-01 + progress = 0.024716 -RE_003 = 8.2311410169E-01 - progress =-0.023143 -RE_004 = 8.2880715074E-01 - progress =-0.006916 -RE_005 = 8.1911882804E-01 -+ progress = 0.011689 -RE_006 = 7.9056246879E-01 + progress = 0.034862 -RE_007 = 7.5506874209E-01 + progress = 0.044897 -RE_008 = 5.9011391183E-01 + progress = 0.218463 -RE_009 = 5.7477599241E-01 + progress = 0.025991 -RE_010 = 4.9501614987E-01 + progress = 0.138767 -RE_011 = 4.5263504457E-01 + progress = 0.085616 -RE_012 = 4.4928802653E-01 + progress = 0.007395 -RE_013 = 4.5122095052E-01 - progress =-0.004302 -RE_014 = 4.3632360222E-01 + progress = 0.033016 -RE_015 = 4.3026110010E-01 + progress = 0.013895 -RE_016 = 4.2242661946E-01 + progress = 0.018209 -RE_017 = 4.2046448972E-01 + progress = 0.004645 -RE_018 = 4.1609670938E-01 + progress = 0.010388 -RE_019 = 4.1544897646E-01 + progress = 0.001557 -RE_020 = 4.1338102562E-01 + progress = 0.004978 -RE_021 = 4.0305526189E-01 + progress = 0.024979 -RE_022 = 3.9561902735E-01 + progress = 0.018450 -RE_023 = 3.9268965573E-01 + progress = 0.007405 -RE_024 = 3.9314905289E-01 - progress =-0.001170 -RE_025 = 3.9259227402E-01 + progress = 0.001416 -RE_026 = 3.9259356855E-01 - progress =-0.000003 -RE_027 = 3.9170223593E-01 + progress = 0.002270 -RE_028 = 3.9042644094E-01 + progress = 0.003257 -RE_029 = 3.8376053762E-01 + progress = 0.017073 -RE_030 = 3.8236158436E-01 + progress = 0.003645 -RE_031 = 3.7775089429E-01 + progress = 0.012058 -RE_032 = 3.7641421649E-01 + progress = 0.003539 -RE_033 = 3.7678913673E-01 - progress =-0.000996 -RE_034 = 3.7681763660E-01 - progress =-0.000076 -RE_035 = 3.7880529948E-01 - progress =-0.005275 -RE_036 = 3.8207312784E-01 - progress =-0.008627 -RE_037 = 3.8273176856E-01 - progress =-0.001724 -RE_038 = 3.8356550167E-01 - progress =-0.002178 -RE_039 = 3.8498941827E-01 - progress =-0.003712 -RE_040 = 3.8467534734E-01 -+ progress = 0.000816 -RE_041 = 3.8432313999E-01 -+ progress = 0.000916 -RE_042 = 3.8531912302E-01 - progress =-0.002592 -RE_043 = 3.8598078555E-01 - progress =-0.001717 -RE_044 = 3.8557998836E-01 -+ progress = 0.001038 -RE_045 = 3.8437814660E-01 -+ progress = 0.003117 -RE_046 = 3.8455508858E-01 - progress =-0.000460 -RE_047 = 3.8342369092E-01 -+ progress = 0.002942 -RE_048 = 3.8276835303E-01 -+ progress = 0.001709 -RE_049 = 3.8247172035E-01 -+ progress = 0.000775 -RE_050 = 3.8229882572E-01 -+ progress = 0.000452 -RE_051 = 3.8189127814E-01 -+ progress = 0.001066 -RE_052 = 3.8169802907E-01 -+ progress = 0.000506 -RE_053 = 3.8154640454E-01 -+ progress = 0.000397 -RE_054 = 3.8223962026E-01 - progress =-0.001817 -RE_055 = 3.8231302321E-01 - progress =-0.000192 -RE_056 = 3.8148148899E-01 -+ progress = 0.002175 -RE_057 = 3.8167604676E-01 - progress =-0.000510 -RE_058 = 3.8174193630E-01 - progress =-0.000173 -RE_059 = 3.8161655416E-01 -+ progress = 0.000328 -RE_060 = 3.8165746139E-01 - progress =-0.000107 -RE_061 = 3.7880086841E-01 -+ progress = 0.007485 -RE_062 = 3.7768177533E-01 -+ progress = 0.002954 -RE_063 = 3.7516097467E-01 + progress = 0.006674 -RE_064 = 3.7174491068E-01 + progress = 0.009106 -RE_065 = 3.6221140594E-01 + progress = 0.025645 -RE_066 = 3.6206836400E-01 + progress = 0.000395 -RE_067 = 3.5298367075E-01 + progress = 0.025091 -RE_068 = 3.5281240477E-01 + progress = 0.000485 -RE_069 = 3.4429515644E-01 + progress = 0.024141 -RE_070 = 3.3623617791E-01 + progress = 0.023407 -RE_071 = 3.1885981296E-01 + progress = 0.051679 -RE_072 = 3.1791894368E-01 + progress = 0.002951 -RE_073 = 3.1095036741E-01 + progress = 0.021919 -RE_074 = 3.0811651000E-01 + progress = 0.009114 -RE_075 = 3.0913349994E-01 - progress =-0.003301 -RE_076 = 3.0842959886E-01 -+ progress = 0.002277 -RE_077 = 3.0376079210E-01 + progress = 0.015137 -RE_078 = 2.8998674732E-01 + progress = 0.045345 -RE_079 = 2.7883663055E-01 + progress = 0.038450 -RE_080 = 2.6164245492E-01 + progress = 0.061664 -RE_081 = 2.4646517647E-01 + progress = 0.058008 -RE_082 = 2.3089951640E-01 + progress = 0.063156 -RE_083 = 2.2401172905E-01 + progress = 0.029830 -RE_084 = 2.0985027262E-01 + progress = 0.063217 -RE_085 = 2.0355530274E-01 + progress = 0.029997 -RE_086 = 1.9602989487E-01 + progress = 0.036970 -RE_087 = 1.8750459169E-01 + progress = 0.043490 -RE_088 = 1.8717053988E-01 + progress = 0.001782 -RE_089 = 1.8685963171E-01 + progress = 0.001661 -RE_090 = 1.8519092394E-01 + progress = 0.008930 -RE_091 = 1.8385292137E-01 + progress = 0.007225 -RE_092 = 1.8291340913E-01 + progress = 0.005110 -RE_093 = 1.7750151102E-01 + progress = 0.029587 -RE_094 = 1.7655132664E-01 + progress = 0.005353 -RE_095 = 1.7556746040E-01 + progress = 0.005573 -RE_096 = 1.6670016176E-01 + progress = 0.050507 -RE_097 = 1.5839039102E-01 + progress = 0.049849 -RE_098 = 1.5744017917E-01 + progress = 0.005999 -RE_099 = 1.5219931579E-01 + progress = 0.033288 -RE_100 = 1.4979513830E-01 + progress = 0.015796 -RE_101 = 1.4462802700E-01 + progress = 0.034495 -RE_102 = 1.3578635613E-01 + progress = 0.061134 -RE_103 = 1.3638045103E-01 - progress =-0.004375 -RE_104 = 1.3663297672E-01 - progress =-0.001852 -RE_105 = 1.3734765803E-01 - progress =-0.005231 -RE_106 = 1.3855396591E-01 - progress =-0.008783 -RE_107 = 1.3706967803E-01 -+ progress = 0.010713 -RE_108 = 1.3772316237E-01 - progress =-0.004768 -RE_109 = 1.3730327597E-01 -+ progress = 0.003049 -RE_110 = 1.3728494923E-01 -+ progress = 0.000133 -RE_111 = 1.3852546581E-01 - progress =-0.009036 -RE_112 = 1.3973900078E-01 - progress =-0.008760 -RE_113 = 1.4066597202E-01 - progress =-0.006634 -RE_114 = 1.4192008625E-01 - progress =-0.008916 -RE_115 = 1.4390901389E-01 - progress =-0.014014 -RE_116 = 1.4439487589E-01 - progress =-0.003376 -RE_117 = 1.4142244188E-01 -+ progress = 0.020585 -RE_118 = 1.3735177200E-01 -+ progress = 0.028784 -RE_119 = 1.3405218643E-01 + progress = 0.024023 -RE_120 = 1.3256193539E-01 + progress = 0.011117 -RE_121 = 1.3095405837E-01 + progress = 0.012129 -RE_122 = 1.2852110099E-01 + progress = 0.018579 -RE_123 = 1.2636136279E-01 + progress = 0.016805 -RE_124 = 1.2599599289E-01 + progress = 0.002891 -RE_125 = 1.2017182894E-01 + progress = 0.046225 -RE_126 = 1.1750911546E-01 + progress = 0.022158 -RE_127 = 1.1612623815E-01 + progress = 0.011768 -RE_128 = 1.1617909924E-01 - progress =-0.000455 -RE_129 = 1.1630265104E-01 - progress =-0.001063 -RE_130 = 1.1111211414E-01 + progress = 0.044630 -RE_131 = 1.0839669898E-01 + progress = 0.024439 -RE_132 = 1.0784373330E-01 + progress = 0.005101 -RE_133 = 1.0566291041E-01 + progress = 0.020222 -RE_134 = 1.0455785583E-01 + progress = 0.010458 -RE_135 = 1.0374647172E-01 + progress = 0.007760 -RE_136 = 1.0170411348E-01 + progress = 0.019686 -RE_137 = 1.0106779743E-01 + progress = 0.006257 -RE_138 = 1.0120403692E-01 - progress =-0.001348 -RE_139 = 9.9506873722E-02 + progress = 0.016770 -RE_140 = 9.9583220770E-02 - progress =-0.000767 -RE_141 = 9.8949280002E-02 + progress = 0.006366 -RE_142 = 9.8624876149E-02 + progress = 0.003278 -RE_143 = 9.8645045575E-02 - progress =-0.000205 -RE_144 = 9.8476594588E-02 + progress = 0.001708 -RE_145 = 9.6440911175E-02 + progress = 0.020672 -RE_146 = 9.3526112379E-02 + progress = 0.030224 -RE_147 = 9.1918290707E-02 + progress = 0.017191 -RE_148 = 8.7484430690E-02 + progress = 0.048237 -RE_149 = 8.0934820275E-02 + progress = 0.074866 -RE_150 = 7.7908592208E-02 + progress = 0.037391 -RE_151 = 6.7289057661E-02 + progress = 0.136308 -RE_152 = 6.0894748979E-02 + progress = 0.095027 -RE_153 = 5.5316407531E-02 + progress = 0.091606 -RE_154 = 5.2947850181E-02 + progress = 0.042818 -RE_155 = 4.8050766893E-02 + progress = 0.092489 -RE_156 = 4.4771235590E-02 + progress = 0.068251 -RE_157 = 4.2818442616E-02 + progress = 0.043617 -RE_158 = 4.1437260953E-02 + progress = 0.032257 -RE_159 = 4.1400172476E-02 + progress = 0.000895 -RE_160 = 3.9925816244E-02 + progress = 0.035612 -RE_161 = 3.7009618742E-02 + progress = 0.073040 -RE_162 = 3.6041489595E-02 + progress = 0.026159 -RE_163 = 3.5782872911E-02 + progress = 0.007176 -RE_164 = 3.5519511333E-02 + progress = 0.007360 -RE_165 = 3.5257142850E-02 + progress = 0.007387 -RE_166 = 3.5262933369E-02 - progress =-0.000164 -RE_167 = 3.4469792575E-02 + progress = 0.022492 -RE_168 = 3.3653852665E-02 + progress = 0.023671 -RE_169 = 3.3104933765E-02 + progress = 0.016311 -RE_170 = 3.3083387276E-02 + progress = 0.000651 -RE_171 = 3.3049081486E-02 + progress = 0.001037 -RE_172 = 3.2969024860E-02 + progress = 0.002422 -RE_173 = 3.2963986607E-02 + progress = 0.000153 -RE_174 = 3.2986600380E-02 - progress =-0.000686 -RE_175 = 3.3020604436E-02 - progress =-0.001031 -RE_176 = 3.3083686583E-02 - progress =-0.001910 -RE_177 = 3.3138128298E-02 - progress =-0.001646 -RE_178 = 3.3067026024E-02 -+ progress = 0.002146 -RE_179 = 3.3142835317E-02 - progress =-0.002293 -RE_180 = 3.3277701465E-02 - progress =-0.004069 -RE_181 = 3.3453090237E-02 - progress =-0.005270 -RE_182 = 3.3679400916E-02 - progress =-0.006765 -RE_183 = 3.3782255619E-02 - progress =-0.003054 -RE_184 = 3.3925818272E-02 - progress =-0.004250 -RE_185 = 3.4037636865E-02 - progress =-0.003296 -RE_186 = 3.4153277174E-02 - progress =-0.003397 -RE_187 = 3.4243081303E-02 - progress =-0.002629 -RE_188 = 3.4284348114E-02 - progress =-0.001205 -RE_189 = 3.4379504092E-02 - progress =-0.002775 -RE_190 = 3.4407713693E-02 - progress =-0.000821 -RE_191 = 3.4391331907E-02 -+ progress = 0.000476 -RE_192 = 3.4385789229E-02 -+ progress = 0.000161 -RE_193 = 3.4321623418E-02 -+ progress = 0.001866 -RE_194 = 3.4234535759E-02 -+ progress = 0.002537 -RE_195 = 3.4194531768E-02 -+ progress = 0.001169 -RE_196 = 3.4118728237E-02 -+ progress = 0.002217 -RE_197 = 3.4100991698E-02 -+ progress = 0.000520 -RE_198 = 3.4012080703E-02 -+ progress = 0.002607 -RE_199 = 3.3872901527E-02 -+ progress = 0.004092 -RE_200 = 3.3873021867E-02 - progress =-0.000004 -RE_201 = 3.3254384132E-02 -+ progress = 0.018263 -RE_202 = 3.2872753131E-02 + progress = 0.011476 -RE_203 = 3.2852407753E-02 + progress = 0.000619 -RE_204 = 3.1234206009E-02 + progress = 0.049257 -RE_205 = 3.1190859841E-02 + progress = 0.001388 -RE_206 = 3.0255492989E-02 + progress = 0.029988 -RE_207 = 2.9949094070E-02 + progress = 0.010127 -RE_208 = 2.9764015544E-02 + progress = 0.006180 -RE_209 = 2.9731610953E-02 + progress = 0.001089 -RE_210 = 2.8719659947E-02 + progress = 0.034036 -RE_211 = 2.8458407451E-02 + progress = 0.009097 -RE_212 = 2.7847838512E-02 + progress = 0.021455 -RE_213 = 2.7267796441E-02 + progress = 0.020829 -RE_214 = 2.6966778418E-02 + progress = 0.011039 -RE_215 = 2.6822827158E-02 + progress = 0.005338 -RE_216 = 2.6742518283E-02 + progress = 0.002994 -RE_217 = 2.6639180571E-02 + progress = 0.003864 -RE_218 = 2.6522860308E-02 + progress = 0.004367 -RE_219 = 2.6514259320E-02 + progress = 0.000324 -RE_220 = 2.6011713197E-02 + progress = 0.018954 -RE_221 = 2.5656567219E-02 + progress = 0.013653 -RE_222 = 2.5228007130E-02 + progress = 0.016704 -RE_223 = 2.1193525252E-02 + progress = 0.159921 -RE_224 = 1.8748521464E-02 + progress = 0.115366 -RE_225 = 1.7435176109E-02 + progress = 0.070051 -RE_226 = 1.6724208443E-02 + progress = 0.040778 -RE_227 = 1.5677359146E-02 + progress = 0.062595 -RE_228 = 1.5078092453E-02 + progress = 0.038225 -RE_229 = 1.4798083895E-02 + progress = 0.018571 -RE_230 = 1.4603731176E-02 + progress = 0.013134 -RE_231 = 1.4684172121E-02 - progress =-0.005508 -RE_232 = 1.4330977777E-02 + progress = 0.024053 -RE_233 = 1.4046369701E-02 + progress = 0.019860 -RE_234 = 1.3705090302E-02 + progress = 0.024297 -RE_235 = 1.3661128021E-02 + progress = 0.003208 -RE_236 = 1.3614334952E-02 + progress = 0.003425 -RE_237 = 1.3515656097E-02 + progress = 0.007248 -RE_238 = 1.3062830383E-02 + progress = 0.033504 -RE_239 = 1.2662962596E-02 + progress = 0.030611 -RE_240 = 1.2498753761E-02 + progress = 0.012968 -RE_241 = 1.2233219716E-02 + progress = 0.021245 -RE_242 = 1.2230991619E-02 + progress = 0.000182 -RE_243 = 1.2220595302E-02 + progress = 0.000850 -RE_244 = 1.2097032153E-02 + progress = 0.010111 -RE_245 = 1.2001294007E-02 + progress = 0.007914 -RE_246 = 1.1749608180E-02 + progress = 0.020972 -RE_247 = 1.1646486297E-02 + progress = 0.008777 -RE_248 = 1.1431099328E-02 + progress = 0.018494 -RE_249 = 1.1097375723E-02 + progress = 0.029194 -RE_250 = 1.0379433736E-02 + progress = 0.064695 -RE_251 = 1.0298082392E-02 + progress = 0.007838 -RE_252 = 9.9682165551E-03 + progress = 0.032032 -RE_253 = 9.9696791764E-03 - progress =-0.000147 -RE_254 = 9.5891745161E-03 + progress = 0.038166 -RE_255 = 9.5507552671E-03 + progress = 0.004007 -RE_256 = 9.1472277248E-03 + progress = 0.042251 -RE_257 = 9.1723379145E-03 - progress =-0.002745 -RE_258 = 9.1624584950E-03 -+ progress = 0.001077 -RE_259 = 9.1780188181E-03 - progress =-0.001698 -RE_260 = 8.8713167783E-03 + progress = 0.033417 -RE_261 = 8.4586026049E-03 + progress = 0.046522 -RE_262 = 8.0743308647E-03 + progress = 0.045430 -RE_263 = 7.8801924909E-03 + progress = 0.024044 -RE_264 = 7.4572624057E-03 + progress = 0.053670 -RE_265 = 7.1812079358E-03 + progress = 0.037018 -RE_266 = 7.0843575250E-03 + progress = 0.013487 -RE_267 = 6.9996499431E-03 + progress = 0.011957 -RE_268 = 6.6979550694E-03 + progress = 0.043101 -RE_269 = 6.2610881640E-03 + progress = 0.065224 -RE_270 = 6.2347365358E-03 + progress = 0.004209 -RE_271 = 6.0288270061E-03 + progress = 0.033026 -RE_272 = 5.9728726486E-03 + progress = 0.009281 -RE_273 = 5.9802250210E-03 - progress =-0.001231 -RE_274 = 5.7670395801E-03 + progress = 0.035648 -RE_275 = 5.8006822506E-03 - progress =-0.005834 -RE_276 = 5.5880994750E-03 + progress = 0.036648 -RE_277 = 5.5905107274E-03 - progress =-0.000431 -RE_278 = 5.4315061914E-03 + progress = 0.028442 -RE_279 = 5.3798981235E-03 + progress = 0.009502 -RE_280 = 5.3418401796E-03 + progress = 0.007074 -RE_281 = 5.2802249744E-03 + progress = 0.011534 -RE_282 = 5.2981777238E-03 - progress =-0.003400 -RE_283 = 5.3315692259E-03 - progress =-0.006302 -RE_284 = 5.3117696689E-03 -+ progress = 0.003714 -RE_285 = 5.2985048070E-03 -+ progress = 0.002497 -RE_286 = 5.2998651111E-03 - progress =-0.000257 -RE_287 = 5.2198864093E-03 + progress = 0.015091 -RE_288 = 5.1916917073E-03 + progress = 0.005401 -RE_289 = 5.1666147513E-03 + progress = 0.004830 -RE_290 = 5.0329061808E-03 + progress = 0.025879 -RE_291 = 4.9244686847E-03 + progress = 0.021546 -RE_292 = 4.9240832310E-03 + progress = 0.000078 -RE_293 = 4.8242184303E-03 + progress = 0.020281 -RE_294 = 4.7207621293E-03 + progress = 0.021445 -RE_295 = 4.6386044875E-03 + progress = 0.017403 -RE_296 = 4.1785006063E-03 + progress = 0.099190 -RE_297 = 4.0066011786E-03 + progress = 0.041139 -RE_298 = 3.9787405514E-03 + progress = 0.006954 -RE_299 = 3.9370288817E-03 + progress = 0.010484 -RE_300 = 3.7600581311E-03 + progress = 0.044950 -RE_301 = 3.7011810867E-03 + progress = 0.015659 -RE_302 = 3.6818303186E-03 + progress = 0.005228 -RE_303 = 3.2861258291E-03 + progress = 0.107475 -RE_304 = 3.1677096217E-03 + progress = 0.036035 -RE_305 = 3.1222996315E-03 + progress = 0.014335 -RE_306 = 3.0903349917E-03 + progress = 0.010238 -RE_307 = 3.0731370569E-03 + progress = 0.005565 -RE_308 = 3.0764990382E-03 - progress =-0.001094 -RE_309 = 2.8777322046E-03 + progress = 0.064608 -RE_310 = 2.8268146500E-03 + progress = 0.017694 -RE_311 = 2.7385988319E-03 + progress = 0.031207 -RE_312 = 2.7232458259E-03 + progress = 0.005606 -RE_313 = 2.7221328612E-03 + progress = 0.000409 -RE_314 = 2.7170758334E-03 + progress = 0.001858 -RE_315 = 2.7051991229E-03 + progress = 0.004371 -RE_316 = 2.6959686950E-03 + progress = 0.003412 -RE_317 = 2.6224737229E-03 + progress = 0.027261 -RE_318 = 2.5802168647E-03 + progress = 0.016113 -RE_319 = 2.5687197496E-03 + progress = 0.004456 -RE_320 = 2.5693305346E-03 - progress =-0.000238 -RE_321 = 2.5478500232E-03 + progress = 0.008360 -RE_322 = 2.5224922144E-03 + progress = 0.009953 -RE_323 = 2.3893331530E-03 + progress = 0.052789 -RE_324 = 2.1275378116E-03 + progress = 0.109568 -RE_325 = 2.0265481882E-03 + progress = 0.047468 -RE_326 = 1.8658097207E-03 + progress = 0.079316 -RE_327 = 1.7873887970E-03 + progress = 0.042031 -RE_328 = 1.7786255420E-03 + progress = 0.004903 -RE_329 = 1.7047339559E-03 + progress = 0.041544 -RE_330 = 1.6558844857E-03 + progress = 0.028655 -RE_331 = 1.5934745861E-03 + progress = 0.037690 -RE_332 = 1.5895328388E-03 + progress = 0.002474 -RE_333 = 1.5610490451E-03 + progress = 0.017920 -RE_334 = 1.5468251750E-03 + progress = 0.009112 -RE_335 = 1.5087882322E-03 + progress = 0.024590 -RE_336 = 1.4938132898E-03 + progress = 0.009925 -RE_337 = 1.4628799674E-03 + progress = 0.020708 -RE_338 = 1.4390154485E-03 + progress = 0.016313 -RE_339 = 1.3996689060E-03 + progress = 0.027343 -RE_340 = 1.3547610787E-03 + progress = 0.032085 -RE_341 = 1.2793404396E-03 + progress = 0.055671 -RE_342 = 1.2499100526E-03 + progress = 0.023004 -RE_343 = 1.1845177153E-03 + progress = 0.052318 -RE_344 = 1.1623059464E-03 + progress = 0.018752 -RE_345 = 1.1500844349E-03 + progress = 0.010515 -RE_346 = 1.0591778694E-03 + progress = 0.079043 -RE_347 = 1.0451699873E-03 + progress = 0.013225 -RE_348 = 9.0909953599E-04 + progress = 0.130190 -RE_349 = 7.0344962460E-04 + progress = 0.226213 -RE_350 = 6.9538501130E-04 + progress = 0.011464 -RE_351 = 6.4707153835E-04 + progress = 0.069477 -RE_352 = 6.1781759213E-04 + progress = 0.045210 -RE_353 = 6.1658830971E-04 + progress = 0.001990 -RE_354 = 6.0087060003E-04 + progress = 0.025491 -RE_355 = 4.9531792427E-04 + progress = 0.175666 -RE_356 = 4.8442052404E-04 + progress = 0.022001 -RE_357 = 4.5709375314E-04 + progress = 0.056411 -RE_358 = 4.1566212402E-04 + progress = 0.090641 -RE_359 = 3.8604894336E-04 + progress = 0.071243 -RE_360 = 3.7016631170E-04 + progress = 0.041141 -RE_361 = 3.5424690884E-04 + progress = 0.043006 -RE_362 = 3.3280388256E-04 + progress = 0.060531 -RE_363 = 3.0181671555E-04 + progress = 0.093109 -RE_364 = 2.9682121206E-04 + progress = 0.016551 -RE_365 = 2.8306065023E-04 + progress = 0.046360 -RE_366 = 2.6602984454E-04 + progress = 0.060167 -RE_367 = 2.5260746665E-04 + progress = 0.050454 -RE_368 = 2.2456501332E-04 + progress = 0.111012 -RE_369 = 1.8923018795E-04 + progress = 0.157348 -RE_370 = 1.7709844450E-04 + progress = 0.064111 -RE_371 = 1.6346131617E-04 + progress = 0.077003 -RE_372 = 1.4896699755E-04 + progress = 0.088671 -RE_373 = 1.4402279449E-04 + progress = 0.033190 -RE_374 = 9.1919293724E-05 + progress = 0.361773 -RE_375 = 8.8157501587E-05 + progress = 0.040925 -RE_376 = 8.1803279279E-05 + progress = 0.072078 -RE_377 = 8.3764652050E-05 - progress =-0.023977 -RE_378 = 8.2611103847E-05 -+ progress = 0.013771 -RE_379 = 8.3815739552E-05 - progress =-0.014582 -RE_380 = 7.6378859148E-05 + progress = 0.088729 -RE_381 = 7.2675828632E-05 + progress = 0.048482 -RE_382 = 6.9941828734E-05 + progress = 0.037619 -RE_383 = 6.7416083327E-05 + progress = 0.036112 -RE_384 = 6.6682501063E-05 + progress = 0.010881 -RE_385 = 6.4036846653E-05 + progress = 0.039675 -RE_386 = 6.3674387589E-05 + progress = 0.005660 -RE_387 = 6.3610055570E-05 + progress = 0.001010 -RE_388 = 6.3727880874E-05 - progress =-0.001852 -RE_389 = 5.3694533454E-05 + progress = 0.157440 -RE_390 = 5.1457064366E-05 + progress = 0.041670 -RE_391 = 4.0343459917E-05 + progress = 0.215978 -RE_392 = 2.1283265842E-05 + progress = 0.472448 -RE_393 = 1.8549242338E-05 + progress = 0.128459 -RE_394 = 1.8380715995E-05 + progress = 0.009085 -RE_395 = 1.7786264591E-05 + progress = 0.032341 -RE_396 = 1.8100982084E-05 - progress =-0.017694 -RE_397 = 1.8290781658E-05 - progress =-0.010486 -RE_398 = 1.7826909499E-05 -+ progress = 0.025361 -RE_399 = 1.7661489902E-05 + progress = 0.009279 -RE_400 = 1.8050563938E-05 - progress =-0.022030 -RE_401 = 1.8353541731E-05 - progress =-0.016785 -RE_402 = 1.8387629016E-05 - progress =-0.001857 -RE_403 = 1.4852003732E-05 + progress = 0.192283 -RE_404 = 1.1921045358E-05 + progress = 0.197344 -RE_405 = 9.1607946962E-06 + progress = 0.231544 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 405 -Total number of matrix-vector products: 405 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1559 ---Everything below is processor times-- -Total time: 0.1533 - Initialization time: 0.0142 - init interaction: 0.0000 - init Dmatrix: 0.0020 - FFT setup: 0.0115 - make particle: 0.0001 - Internal fields: 0.1384 - one solution: 0.1384 - matvec products: 0.1293 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0004 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.25/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.25/CrossSec-Y deleted file mode 100644 index d55e6baf..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.25/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 6.796847031e-25 -Qext = 3.736303364e-29 -Cabs = 5.407953773e-25 -Qabs = 2.972813098e-29 -Cenh = 6.7968470306E-25 -Crad = 1.3888932572E-25 - -EELS and Cathodoluminescence - -Peels = 1.5059444083E-03 -Pcl = 3.0773033805E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.25/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.25/log deleted file mode 100644 index 57ae5cd7..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.25/log +++ /dev/null @@ -1,471 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.25 -grid 8 -lambda 381.4898413034192 -m 0.05 1.86 ' -lambda: 381.4898413 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 0.05+1.86i -Dipoles/lambda: 20.3461 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.253298837 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:4761.742511+406.9593358i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 8.7687768138E-01 + progress = 0.123122 -RE_002 = 8.4388605057E-01 + progress = 0.037624 -RE_003 = 8.6679637257E-01 - progress =-0.027149 -RE_004 = 8.8633669911E-01 - progress =-0.022543 -RE_005 = 8.9212553084E-01 - progress =-0.006531 -RE_006 = 8.7294697141E-01 -+ progress = 0.021498 -RE_007 = 8.4978932863E-01 -+ progress = 0.026528 -RE_008 = 7.4593178289E-01 + progress = 0.122216 -RE_009 = 7.3377329416E-01 + progress = 0.016300 -RE_010 = 6.4280030390E-01 + progress = 0.123980 -RE_011 = 6.1822158143E-01 + progress = 0.038237 -RE_012 = 5.7749919110E-01 + progress = 0.065870 -RE_013 = 5.5910182268E-01 + progress = 0.031857 -RE_014 = 5.3481616644E-01 + progress = 0.043437 -RE_015 = 5.2670231682E-01 + progress = 0.015171 -RE_016 = 5.2216819553E-01 + progress = 0.008609 -RE_017 = 5.1989885917E-01 + progress = 0.004346 -RE_018 = 5.0187480077E-01 + progress = 0.034668 -RE_019 = 4.9386248939E-01 + progress = 0.015965 -RE_020 = 4.8638359581E-01 + progress = 0.015144 -RE_021 = 4.5112213875E-01 + progress = 0.072497 -RE_022 = 4.3590783062E-01 + progress = 0.033725 -RE_023 = 4.3631501182E-01 - progress =-0.000934 -RE_024 = 4.3384092201E-01 + progress = 0.005670 -RE_025 = 4.3424013463E-01 - progress =-0.000920 -RE_026 = 4.3489088765E-01 - progress =-0.001499 -RE_027 = 4.3000615482E-01 + progress = 0.011232 -RE_028 = 4.2857067386E-01 + progress = 0.003338 -RE_029 = 4.1640579641E-01 + progress = 0.028385 -RE_030 = 4.1257040124E-01 + progress = 0.009211 -RE_031 = 3.9863387153E-01 + progress = 0.033780 -RE_032 = 3.9374090174E-01 + progress = 0.012274 -RE_033 = 3.9164740590E-01 + progress = 0.005317 -RE_034 = 3.9167128924E-01 - progress =-0.000061 -RE_035 = 3.9248818951E-01 - progress =-0.002086 -RE_036 = 3.9395641544E-01 - progress =-0.003741 -RE_037 = 3.9239676508E-01 -+ progress = 0.003959 -RE_038 = 3.8559198527E-01 + progress = 0.017342 -RE_039 = 3.8628166895E-01 - progress =-0.001789 -RE_040 = 3.7129817140E-01 + progress = 0.038789 -RE_041 = 3.4657916467E-01 + progress = 0.066575 -RE_042 = 3.3734880021E-01 + progress = 0.026633 -RE_043 = 3.2955822874E-01 + progress = 0.023094 -RE_044 = 3.2926184759E-01 + progress = 0.000899 -RE_045 = 3.2359173607E-01 + progress = 0.017221 -RE_046 = 3.2148050437E-01 + progress = 0.006524 -RE_047 = 3.0773952427E-01 + progress = 0.042743 -RE_048 = 3.0131671190E-01 + progress = 0.020871 -RE_049 = 2.9867820865E-01 + progress = 0.008757 -RE_050 = 2.9814864460E-01 + progress = 0.001773 -RE_051 = 2.9332780974E-01 + progress = 0.016169 -RE_052 = 2.8638076368E-01 + progress = 0.023684 -RE_053 = 2.8572259125E-01 + progress = 0.002298 -RE_054 = 2.8550536416E-01 + progress = 0.000760 -RE_055 = 2.8561837189E-01 - progress =-0.000396 -RE_056 = 2.8414219473E-01 + progress = 0.005168 -RE_057 = 2.8275677720E-01 + progress = 0.004876 -RE_058 = 2.8291913254E-01 - progress =-0.000574 -RE_059 = 2.8257160689E-01 + progress = 0.001228 -RE_060 = 2.7982479419E-01 + progress = 0.009721 -RE_061 = 2.6536204891E-01 + progress = 0.051685 -RE_062 = 2.6133291912E-01 + progress = 0.015184 -RE_063 = 2.5715161486E-01 + progress = 0.016000 -RE_064 = 2.3408015650E-01 + progress = 0.089719 -RE_065 = 2.1542887105E-01 + progress = 0.079679 -RE_066 = 2.1056079906E-01 + progress = 0.022597 -RE_067 = 2.0957235594E-01 + progress = 0.004694 -RE_068 = 2.0715129713E-01 + progress = 0.011552 -RE_069 = 2.0489868765E-01 + progress = 0.010874 -RE_070 = 2.0295449420E-01 + progress = 0.009489 -RE_071 = 1.8018045022E-01 + progress = 0.112213 -RE_072 = 1.8057263992E-01 - progress =-0.002177 -RE_073 = 1.8031547774E-01 -+ progress = 0.001424 -RE_074 = 1.7864294279E-01 + progress = 0.009276 -RE_075 = 1.7225471016E-01 + progress = 0.035760 -RE_076 = 1.7088687752E-01 + progress = 0.007941 -RE_077 = 1.6334536698E-01 + progress = 0.044132 -RE_078 = 1.5666137866E-01 + progress = 0.040919 -RE_079 = 1.5349146158E-01 + progress = 0.020234 -RE_080 = 1.5160813822E-01 + progress = 0.012270 -RE_081 = 1.5166430180E-01 - progress =-0.000370 -RE_082 = 1.5233813166E-01 - progress =-0.004443 -RE_083 = 1.5072646247E-01 + progress = 0.010580 -RE_084 = 1.5141456749E-01 - progress =-0.004565 -RE_085 = 1.4981138644E-01 + progress = 0.010588 -RE_086 = 1.4382742654E-01 + progress = 0.039943 -RE_087 = 1.4219168018E-01 + progress = 0.011373 -RE_088 = 1.4217232423E-01 + progress = 0.000136 -RE_089 = 1.3594323429E-01 + progress = 0.043814 -RE_090 = 1.1422134511E-01 + progress = 0.159786 -RE_091 = 1.0849817774E-01 + progress = 0.050106 -RE_092 = 1.0762085661E-01 + progress = 0.008086 -RE_093 = 7.0807717002E-02 + progress = 0.342063 -RE_094 = 6.5864741206E-02 + progress = 0.069808 -RE_095 = 5.5208097086E-02 + progress = 0.161796 -RE_096 = 5.3571369638E-02 + progress = 0.029647 -RE_097 = 5.4319442087E-02 - progress =-0.013964 -RE_098 = 5.2535967729E-02 + progress = 0.032833 -RE_099 = 5.2005290689E-02 + progress = 0.010101 -RE_100 = 5.0718629822E-02 + progress = 0.024741 -RE_101 = 5.0559897972E-02 + progress = 0.003130 -RE_102 = 5.0472662135E-02 + progress = 0.001725 -RE_103 = 5.0302238343E-02 + progress = 0.003377 -RE_104 = 5.0251731764E-02 + progress = 0.001004 -RE_105 = 4.9987163975E-02 + progress = 0.005265 -RE_106 = 4.9933782234E-02 + progress = 0.001068 -RE_107 = 4.9847285525E-02 + progress = 0.001732 -RE_108 = 4.9801466111E-02 + progress = 0.000919 -RE_109 = 4.9760170605E-02 + progress = 0.000829 -RE_110 = 4.9667927526E-02 + progress = 0.001854 -RE_111 = 4.9596303147E-02 + progress = 0.001442 -RE_112 = 4.9562343748E-02 + progress = 0.000685 -RE_113 = 4.9588366742E-02 - progress =-0.000525 -RE_114 = 4.9565923301E-02 -+ progress = 0.000453 -RE_115 = 4.9632559058E-02 - progress =-0.001344 -RE_116 = 4.9374407100E-02 + progress = 0.005201 -RE_117 = 4.9172301301E-02 + progress = 0.004093 -RE_118 = 4.8980473524E-02 + progress = 0.003901 -RE_119 = 4.8612380811E-02 + progress = 0.007515 -RE_120 = 4.8610738929E-02 + progress = 0.000034 -RE_121 = 4.8033530956E-02 + progress = 0.011874 -RE_122 = 4.7828614266E-02 + progress = 0.004266 -RE_123 = 4.7133479297E-02 + progress = 0.014534 -RE_124 = 4.7140618710E-02 - progress =-0.000151 -RE_125 = 4.6789603820E-02 + progress = 0.007446 -RE_126 = 4.6147906571E-02 + progress = 0.013715 -RE_127 = 4.6136056931E-02 + progress = 0.000257 -RE_128 = 4.5099356274E-02 + progress = 0.022471 -RE_129 = 4.4025798937E-02 + progress = 0.023804 -RE_130 = 4.3743189458E-02 + progress = 0.006419 -RE_131 = 4.2880749787E-02 + progress = 0.019716 -RE_132 = 4.2795795229E-02 + progress = 0.001981 -RE_133 = 4.1254299251E-02 + progress = 0.036020 -RE_134 = 4.0811665024E-02 + progress = 0.010729 -RE_135 = 3.9905172245E-02 + progress = 0.022212 -RE_136 = 3.9607986301E-02 + progress = 0.007447 -RE_137 = 3.7638031144E-02 + progress = 0.049736 -RE_138 = 3.6476718711E-02 + progress = 0.030855 -RE_139 = 3.5714354116E-02 + progress = 0.020900 -RE_140 = 3.3705547126E-02 + progress = 0.056246 -RE_141 = 3.2910385049E-02 + progress = 0.023591 -RE_142 = 3.2199246430E-02 + progress = 0.021608 -RE_143 = 3.2120036166E-02 + progress = 0.002460 -RE_144 = 3.1795487000E-02 + progress = 0.010104 -RE_145 = 3.1576929689E-02 + progress = 0.006874 -RE_146 = 3.1417520715E-02 + progress = 0.005048 -RE_147 = 3.1098845218E-02 + progress = 0.010143 -RE_148 = 3.0728434246E-02 + progress = 0.011911 -RE_149 = 3.0358155086E-02 + progress = 0.012050 -RE_150 = 2.8750812254E-02 + progress = 0.052946 -RE_151 = 2.7199196716E-02 + progress = 0.053968 -RE_152 = 2.6605103105E-02 + progress = 0.021842 -RE_153 = 2.6170667859E-02 + progress = 0.016329 -RE_154 = 2.6113468561E-02 + progress = 0.002186 -RE_155 = 2.6032982488E-02 + progress = 0.003082 -RE_156 = 2.5960612318E-02 + progress = 0.002780 -RE_157 = 2.5900499296E-02 + progress = 0.002316 -RE_158 = 2.5717966560E-02 + progress = 0.007047 -RE_159 = 2.5520677343E-02 + progress = 0.007671 -RE_160 = 2.5361371117E-02 + progress = 0.006242 -RE_161 = 2.4475949178E-02 + progress = 0.034912 -RE_162 = 2.3872928586E-02 + progress = 0.024637 -RE_163 = 2.3658513425E-02 + progress = 0.008982 -RE_164 = 2.3381876560E-02 + progress = 0.011693 -RE_165 = 2.3211374277E-02 + progress = 0.007292 -RE_166 = 2.3162078862E-02 + progress = 0.002124 -RE_167 = 2.3132451157E-02 + progress = 0.001279 -RE_168 = 2.3068505502E-02 + progress = 0.002764 -RE_169 = 2.2951517819E-02 + progress = 0.005071 -RE_170 = 2.2465401197E-02 + progress = 0.021180 -RE_171 = 2.2412003010E-02 + progress = 0.002377 -RE_172 = 2.2316813949E-02 + progress = 0.004247 -RE_173 = 2.2324890977E-02 - progress =-0.000362 -RE_174 = 2.2283728571E-02 + progress = 0.001844 -RE_175 = 2.2134240133E-02 + progress = 0.006708 -RE_176 = 2.2005655159E-02 + progress = 0.005809 -RE_177 = 2.1860950530E-02 + progress = 0.006576 -RE_178 = 2.1392068172E-02 + progress = 0.021448 -RE_179 = 2.1282263783E-02 + progress = 0.005133 -RE_180 = 2.1104033725E-02 + progress = 0.008375 -RE_181 = 2.1012398532E-02 + progress = 0.004342 -RE_182 = 2.0727067623E-02 + progress = 0.013579 -RE_183 = 2.0022677361E-02 + progress = 0.033984 -RE_184 = 1.9886403165E-02 + progress = 0.006806 -RE_185 = 1.9282247869E-02 + progress = 0.030380 -RE_186 = 1.9137352516E-02 + progress = 0.007514 -RE_187 = 1.9014684539E-02 + progress = 0.006410 -RE_188 = 1.8847087848E-02 + progress = 0.008814 -RE_189 = 1.8525295381E-02 + progress = 0.017074 -RE_190 = 1.8517733309E-02 + progress = 0.000408 -RE_191 = 1.8544317085E-02 - progress =-0.001436 -RE_192 = 1.8191466622E-02 + progress = 0.019027 -RE_193 = 1.8101419375E-02 + progress = 0.004950 -RE_194 = 1.7564399268E-02 + progress = 0.029667 -RE_195 = 1.7425936020E-02 + progress = 0.007883 -RE_196 = 1.7052004866E-02 + progress = 0.021458 -RE_197 = 1.6820027425E-02 + progress = 0.013604 -RE_198 = 1.6467813531E-02 + progress = 0.020940 -RE_199 = 1.6269188045E-02 + progress = 0.012061 -RE_200 = 1.6165173227E-02 + progress = 0.006393 -RE_201 = 1.6075455979E-02 + progress = 0.005550 -RE_202 = 1.5890655979E-02 + progress = 0.011496 -RE_203 = 1.5804481019E-02 + progress = 0.005423 -RE_204 = 1.5411187218E-02 + progress = 0.024885 -RE_205 = 1.5306846632E-02 + progress = 0.006770 -RE_206 = 1.5375549608E-02 - progress =-0.004488 -RE_207 = 1.5440721272E-02 - progress =-0.004239 -RE_208 = 1.5284641016E-02 + progress = 0.010108 -RE_209 = 1.4872204797E-02 + progress = 0.026984 -RE_210 = 1.4627647814E-02 + progress = 0.016444 -RE_211 = 1.4616898258E-02 + progress = 0.000735 -RE_212 = 1.3654108108E-02 + progress = 0.065868 -RE_213 = 1.2872456257E-02 + progress = 0.057247 -RE_214 = 1.2362295353E-02 + progress = 0.039632 -RE_215 = 1.2006915043E-02 + progress = 0.028747 -RE_216 = 1.1994491459E-02 + progress = 0.001035 -RE_217 = 1.1977817708E-02 + progress = 0.001390 -RE_218 = 1.1431880130E-02 + progress = 0.045579 -RE_219 = 9.4293239616E-03 + progress = 0.175173 -RE_220 = 8.6826940846E-03 + progress = 0.079182 -RE_221 = 8.3067098491E-03 + progress = 0.043303 -RE_222 = 8.2484083625E-03 + progress = 0.007019 -RE_223 = 8.1789318946E-03 + progress = 0.008423 -RE_224 = 7.9724986413E-03 + progress = 0.025240 -RE_225 = 7.8461582460E-03 + progress = 0.015847 -RE_226 = 7.2469388251E-03 + progress = 0.076371 -RE_227 = 6.7867543133E-03 + progress = 0.063501 -RE_228 = 6.6569834148E-03 + progress = 0.019121 -RE_229 = 6.6170986287E-03 + progress = 0.005991 -RE_230 = 6.6475225501E-03 - progress =-0.004598 -RE_231 = 6.7381248260E-03 - progress =-0.013629 -RE_232 = 6.8148190645E-03 - progress =-0.011382 -RE_233 = 6.8473235680E-03 - progress =-0.004770 -RE_234 = 6.8690311513E-03 - progress =-0.003170 -RE_235 = 6.8927969926E-03 - progress =-0.003460 -RE_236 = 6.9238569709E-03 - progress =-0.004506 -RE_237 = 6.9614275395E-03 - progress =-0.005426 -RE_238 = 6.9028486599E-03 -+ progress = 0.008415 -RE_239 = 6.8030771926E-03 -+ progress = 0.014454 -RE_240 = 6.4187227158E-03 + progress = 0.056497 -RE_241 = 5.8224943520E-03 + progress = 0.092889 -RE_242 = 5.8010240963E-03 + progress = 0.003687 -RE_243 = 5.4189973867E-03 + progress = 0.065855 -RE_244 = 5.2586977518E-03 + progress = 0.029581 -RE_245 = 5.1315248841E-03 + progress = 0.024183 -RE_246 = 4.8813282252E-03 + progress = 0.048757 -RE_247 = 4.8772932118E-03 + progress = 0.000827 -RE_248 = 4.8782233174E-03 - progress =-0.000191 -RE_249 = 4.8648224966E-03 + progress = 0.002747 -RE_250 = 4.8261504561E-03 + progress = 0.007949 -RE_251 = 4.8487636079E-03 - progress =-0.004686 -RE_252 = 4.8245178213E-03 + progress = 0.005000 -RE_253 = 4.8434256415E-03 - progress =-0.003919 -RE_254 = 4.8777105540E-03 - progress =-0.007079 -RE_255 = 4.8840103523E-03 - progress =-0.001292 -RE_256 = 4.8547276995E-03 -+ progress = 0.005996 -RE_257 = 4.8143141676E-03 + progress = 0.008325 -RE_258 = 4.7382337277E-03 + progress = 0.015803 -RE_259 = 4.7165439671E-03 + progress = 0.004578 -RE_260 = 4.6609834441E-03 + progress = 0.011780 -RE_261 = 4.6396127993E-03 + progress = 0.004585 -RE_262 = 4.6234197421E-03 + progress = 0.003490 -RE_263 = 4.6422308789E-03 - progress =-0.004069 -RE_264 = 4.4957186080E-03 + progress = 0.031561 -RE_265 = 4.4537747360E-03 + progress = 0.009330 -RE_266 = 4.3891304321E-03 + progress = 0.014514 -RE_267 = 3.6460437630E-03 + progress = 0.169302 -RE_268 = 3.2795873377E-03 + progress = 0.100508 -RE_269 = 2.5719232530E-03 + progress = 0.215778 -RE_270 = 2.4856726683E-03 + progress = 0.033535 -RE_271 = 2.1942213280E-03 + progress = 0.117253 -RE_272 = 1.9161374480E-03 + progress = 0.126735 -RE_273 = 1.8363686480E-03 + progress = 0.041630 -RE_274 = 1.8228688178E-03 + progress = 0.007351 -RE_275 = 1.7864518560E-03 + progress = 0.019978 -RE_276 = 1.7630924662E-03 + progress = 0.013076 -RE_277 = 1.7576198221E-03 + progress = 0.003104 -RE_278 = 1.7546752395E-03 + progress = 0.001675 -RE_279 = 1.7567145942E-03 - progress =-0.001162 -RE_280 = 1.7591371627E-03 - progress =-0.001379 -RE_281 = 1.7681567586E-03 - progress =-0.005127 -RE_282 = 1.7692133665E-03 - progress =-0.000598 -RE_283 = 1.7303380647E-03 + progress = 0.021973 -RE_284 = 1.7293853088E-03 + progress = 0.000551 -RE_285 = 1.7100093104E-03 + progress = 0.011204 -RE_286 = 1.6748328591E-03 + progress = 0.020571 -RE_287 = 1.6572882191E-03 + progress = 0.010475 -RE_288 = 1.6147851367E-03 + progress = 0.025646 -RE_289 = 1.4537543238E-03 + progress = 0.099723 -RE_290 = 1.3643703011E-03 + progress = 0.061485 -RE_291 = 1.3135381328E-03 + progress = 0.037257 -RE_292 = 1.2967472278E-03 + progress = 0.012783 -RE_293 = 1.2882127231E-03 + progress = 0.006581 -RE_294 = 1.2838155373E-03 + progress = 0.003413 -RE_295 = 1.2637509441E-03 + progress = 0.015629 -RE_296 = 1.2172720620E-03 + progress = 0.036779 -RE_297 = 1.2194348430E-03 - progress =-0.001777 -RE_298 = 1.2103502422E-03 + progress = 0.007450 -RE_299 = 1.2079690176E-03 + progress = 0.001967 -RE_300 = 1.2103142376E-03 - progress =-0.001941 -RE_301 = 1.2124689306E-03 - progress =-0.001780 -RE_302 = 1.1993437089E-03 + progress = 0.010825 -RE_303 = 1.1930306102E-03 + progress = 0.005264 -RE_304 = 1.1845682866E-03 + progress = 0.007093 -RE_305 = 1.1818662312E-03 + progress = 0.002281 -RE_306 = 1.1790697731E-03 + progress = 0.002366 -RE_307 = 1.1457326976E-03 + progress = 0.028274 -RE_308 = 1.0886614355E-03 + progress = 0.049812 -RE_309 = 1.0524591750E-03 + progress = 0.033254 -RE_310 = 1.0279442965E-03 + progress = 0.023293 -RE_311 = 1.0052948890E-03 + progress = 0.022034 -RE_312 = 9.7025681904E-04 + progress = 0.034854 -RE_313 = 9.7149663860E-04 - progress =-0.001278 -RE_314 = 9.7501823152E-04 - progress =-0.003625 -RE_315 = 9.5178276425E-04 + progress = 0.023831 -RE_316 = 9.3475833104E-04 + progress = 0.017887 -RE_317 = 9.1254401360E-04 + progress = 0.023765 -RE_318 = 9.0989464557E-04 + progress = 0.002903 -RE_319 = 8.8773147851E-04 + progress = 0.024358 -RE_320 = 8.8090264718E-04 + progress = 0.007692 -RE_321 = 8.8880972046E-04 - progress =-0.008976 -RE_322 = 8.7363748608E-04 + progress = 0.017070 -RE_323 = 8.3023163525E-04 + progress = 0.049684 -RE_324 = 7.9000285430E-04 + progress = 0.048455 -RE_325 = 7.4405837335E-04 + progress = 0.058157 -RE_326 = 7.3125804088E-04 + progress = 0.017203 -RE_327 = 7.2104473026E-04 + progress = 0.013967 -RE_328 = 6.4949362585E-04 + progress = 0.099233 -RE_329 = 6.0028280142E-04 + progress = 0.075768 -RE_330 = 5.3063563721E-04 + progress = 0.116024 -RE_331 = 4.7324296555E-04 + progress = 0.108158 -RE_332 = 4.6443600010E-04 + progress = 0.018610 -RE_333 = 4.5410470679E-04 + progress = 0.022245 -RE_334 = 4.0382181014E-04 + progress = 0.110730 -RE_335 = 3.9252191081E-04 + progress = 0.027982 -RE_336 = 3.8400009501E-04 + progress = 0.021710 -RE_337 = 3.6505580273E-04 + progress = 0.049334 -RE_338 = 3.4470655154E-04 + progress = 0.055743 -RE_339 = 3.3782558252E-04 + progress = 0.019962 -RE_340 = 3.2219544535E-04 + progress = 0.046267 -RE_341 = 2.9344048530E-04 + progress = 0.089247 -RE_342 = 2.8011265566E-04 + progress = 0.045419 -RE_343 = 2.7502651624E-04 + progress = 0.018157 -RE_344 = 2.4807514537E-04 + progress = 0.097996 -RE_345 = 2.3403448269E-04 + progress = 0.056598 -RE_346 = 2.2714091321E-04 + progress = 0.029455 -RE_347 = 2.2396622202E-04 + progress = 0.013977 -RE_348 = 2.1626814244E-04 + progress = 0.034372 -RE_349 = 2.1620006587E-04 + progress = 0.000315 -RE_350 = 2.1332765814E-04 + progress = 0.013286 -RE_351 = 2.0939741038E-04 + progress = 0.018424 -RE_352 = 2.0685173954E-04 + progress = 0.012157 -RE_353 = 2.0529251106E-04 + progress = 0.007538 -RE_354 = 2.0414363370E-04 + progress = 0.005596 -RE_355 = 2.0386661102E-04 + progress = 0.001357 -RE_356 = 1.9759978607E-04 + progress = 0.030740 -RE_357 = 1.9548337871E-04 + progress = 0.010711 -RE_358 = 1.8579857239E-04 + progress = 0.049543 -RE_359 = 1.8414281384E-04 + progress = 0.008912 -RE_360 = 1.8209665236E-04 + progress = 0.011112 -RE_361 = 1.6370738318E-04 + progress = 0.100986 -RE_362 = 1.5733085193E-04 + progress = 0.038951 -RE_363 = 1.4957749307E-04 + progress = 0.049281 -RE_364 = 1.4737435898E-04 + progress = 0.014729 -RE_365 = 1.4404524620E-04 + progress = 0.022589 -RE_366 = 1.4139214968E-04 + progress = 0.018418 -RE_367 = 1.3750607461E-04 + progress = 0.027484 -RE_368 = 1.3125201175E-04 + progress = 0.045482 -RE_369 = 1.2778310011E-04 + progress = 0.026429 -RE_370 = 1.2692897188E-04 + progress = 0.006684 -RE_371 = 1.2618138131E-04 + progress = 0.005890 -RE_372 = 1.2522250198E-04 + progress = 0.007599 -RE_373 = 1.1803991342E-04 + progress = 0.057359 -RE_374 = 1.1619936329E-04 + progress = 0.015593 -RE_375 = 1.0714228151E-04 + progress = 0.077944 -RE_376 = 1.0669690619E-04 + progress = 0.004157 -RE_377 = 1.0572566037E-04 + progress = 0.009103 -RE_378 = 1.0341909060E-04 + progress = 0.021817 -RE_379 = 1.0127654771E-04 + progress = 0.020717 -RE_380 = 9.9753285931E-05 + progress = 0.015041 -RE_381 = 9.3238959378E-05 + progress = 0.065304 -RE_382 = 9.0370125112E-05 + progress = 0.030769 -RE_383 = 8.6187630417E-05 + progress = 0.046282 -RE_384 = 7.8102865141E-05 + progress = 0.093804 -RE_385 = 7.5348062767E-05 + progress = 0.035271 -RE_386 = 7.3294832069E-05 + progress = 0.027250 -RE_387 = 7.0689176866E-05 + progress = 0.035550 -RE_388 = 5.2901013825E-05 + progress = 0.251639 -RE_389 = 4.7074913980E-05 + progress = 0.110132 -RE_390 = 4.1530734857E-05 + progress = 0.117774 -RE_391 = 3.9209771210E-05 + progress = 0.055885 -RE_392 = 3.7823824264E-05 + progress = 0.035347 -RE_393 = 3.6870374834E-05 + progress = 0.025208 -RE_394 = 3.5839790600E-05 + progress = 0.027952 -RE_395 = 3.5503736830E-05 + progress = 0.009377 -RE_396 = 3.2890568880E-05 + progress = 0.073603 -RE_397 = 3.2108797167E-05 + progress = 0.023769 -RE_398 = 3.0715131042E-05 + progress = 0.043404 -RE_399 = 2.9887682166E-05 + progress = 0.026939 -RE_400 = 2.7654676963E-05 + progress = 0.074713 -RE_401 = 2.7090543354E-05 + progress = 0.020399 -RE_402 = 2.5445845736E-05 + progress = 0.060711 -RE_403 = 2.4023036758E-05 + progress = 0.055915 -RE_404 = 2.0679679617E-05 + progress = 0.139173 -RE_405 = 1.9467612078E-05 + progress = 0.058612 -RE_406 = 1.8479733222E-05 + progress = 0.050745 -RE_407 = 1.5866865754E-05 + progress = 0.141391 -RE_408 = 7.7008207456E-06 + progress = 0.514660 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 408 -Total number of matrix-vector products: 408 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1587 ---Everything below is processor times-- -Total time: 0.1554 - Initialization time: 0.0146 - init interaction: 0.0000 - init Dmatrix: 0.0021 - FFT setup: 0.0118 - make particle: 0.0001 - Internal fields: 0.1401 - one solution: 0.1401 - matvec products: 0.1307 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.37/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.37/CrossSec-Y deleted file mode 100644 index 6727fb3c..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.37/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.279049081e-24 -Qext = 7.031076858e-29 -Cabs = 1.032661335e-24 -Qabs = 5.676655667e-29 -Cenh = 1.2790490815E-24 -Crad = 2.4638774623E-25 - -EELS and Cathodoluminescence - -Peels = 2.7330156255E-03 -Pcl = 5.2647046162E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.37/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.37/log deleted file mode 100644 index 6c0e5484..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.37/log +++ /dev/null @@ -1,405 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.37 -grid 8 -lambda 367.9056333044844 -m 0.07 1.66 ' -lambda: 367.9056333 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 0.07+1.66i -Dipoles/lambda: 19.6216 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.299574487 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:7312.508006+1776.614699i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.2591403050E-01 + progress = 0.074086 -RE_002 = 8.8039910451E-01 + progress = 0.049157 -RE_003 = 9.0398499905E-01 - progress =-0.026790 -RE_004 = 9.3849619731E-01 - progress =-0.038177 -RE_005 = 9.2992805427E-01 -+ progress = 0.009130 -RE_006 = 8.9538180699E-01 -+ progress = 0.037149 -RE_007 = 8.9644317071E-01 - progress =-0.001185 -RE_008 = 8.2978967374E-01 + progress = 0.074353 -RE_009 = 8.2411387739E-01 + progress = 0.006840 -RE_010 = 7.8191814731E-01 + progress = 0.051201 -RE_011 = 7.8534374136E-01 - progress =-0.004381 -RE_012 = 7.1901330195E-01 + progress = 0.084460 -RE_013 = 6.9926247901E-01 + progress = 0.027469 -RE_014 = 7.0140825013E-01 - progress =-0.003069 -RE_015 = 7.0287014761E-01 - progress =-0.002084 -RE_016 = 6.9643966265E-01 + progress = 0.009149 -RE_017 = 6.8990278590E-01 + progress = 0.009386 -RE_018 = 6.6779354948E-01 + progress = 0.032047 -RE_019 = 6.3809017843E-01 + progress = 0.044480 -RE_020 = 6.2516071223E-01 + progress = 0.020263 -RE_021 = 5.6949965757E-01 + progress = 0.089035 -RE_022 = 5.4659626699E-01 + progress = 0.040217 -RE_023 = 5.4672612805E-01 - progress =-0.000238 -RE_024 = 5.3173900167E-01 + progress = 0.027412 -RE_025 = 5.3327994235E-01 - progress =-0.002898 -RE_026 = 5.3372699627E-01 - progress =-0.000838 -RE_027 = 5.2805928120E-01 + progress = 0.010619 -RE_028 = 5.1473249125E-01 + progress = 0.025237 -RE_029 = 4.7129106665E-01 + progress = 0.084396 -RE_030 = 4.5723121335E-01 + progress = 0.029833 -RE_031 = 4.6369287974E-01 - progress =-0.014132 -RE_032 = 4.4459368438E-01 + progress = 0.041189 -RE_033 = 4.0827405790E-01 + progress = 0.081692 -RE_034 = 3.8607728876E-01 + progress = 0.054367 -RE_035 = 3.7100474176E-01 + progress = 0.039040 -RE_036 = 3.6417898376E-01 + progress = 0.018398 -RE_037 = 3.6175806778E-01 + progress = 0.006648 -RE_038 = 3.5137149048E-01 + progress = 0.028711 -RE_039 = 3.4749724539E-01 + progress = 0.011026 -RE_040 = 3.1484599558E-01 + progress = 0.093961 -RE_041 = 2.8345453998E-01 + progress = 0.099704 -RE_042 = 2.8382386876E-01 - progress =-0.001303 -RE_043 = 2.7902607411E-01 + progress = 0.016904 -RE_044 = 2.7275235437E-01 + progress = 0.022484 -RE_045 = 2.7691212901E-01 - progress =-0.015251 -RE_046 = 2.7154752596E-01 + progress = 0.019373 -RE_047 = 2.4793886146E-01 + progress = 0.086941 -RE_048 = 2.3481375969E-01 + progress = 0.052937 -RE_049 = 2.3483628714E-01 - progress =-0.000096 -RE_050 = 2.2942472431E-01 + progress = 0.023044 -RE_051 = 2.1891782828E-01 + progress = 0.045797 -RE_052 = 2.1687022304E-01 + progress = 0.009353 -RE_053 = 2.1402356476E-01 + progress = 0.013126 -RE_054 = 2.1410281158E-01 - progress =-0.000370 -RE_055 = 2.1918623453E-01 - progress =-0.023743 -RE_056 = 2.2231408288E-01 - progress =-0.014270 -RE_057 = 2.2252900832E-01 - progress =-0.000967 -RE_058 = 2.2550996784E-01 - progress =-0.013396 -RE_059 = 2.2154309934E-01 -+ progress = 0.017591 -RE_060 = 1.9637464575E-01 + progress = 0.113605 -RE_061 = 1.7900894105E-01 + progress = 0.088432 -RE_062 = 1.6293025422E-01 + progress = 0.089821 -RE_063 = 1.6361920810E-01 - progress =-0.004229 -RE_064 = 1.5203311694E-01 + progress = 0.070811 -RE_065 = 1.4858731419E-01 + progress = 0.022665 -RE_066 = 1.4771367489E-01 + progress = 0.005880 -RE_067 = 1.3314480793E-01 + progress = 0.098629 -RE_068 = 1.3055119542E-01 + progress = 0.019480 -RE_069 = 1.3008203099E-01 + progress = 0.003594 -RE_070 = 1.2958007844E-01 + progress = 0.003859 -RE_071 = 1.2421939204E-01 + progress = 0.041370 -RE_072 = 1.2427279259E-01 - progress =-0.000430 -RE_073 = 1.2491774039E-01 - progress =-0.005190 -RE_074 = 1.2067098472E-01 + progress = 0.033996 -RE_075 = 1.2013966138E-01 + progress = 0.004403 -RE_076 = 1.1919592746E-01 + progress = 0.007855 -RE_077 = 1.1859285063E-01 + progress = 0.005060 -RE_078 = 1.1199572377E-01 + progress = 0.055628 -RE_079 = 1.0505242948E-01 + progress = 0.061996 -RE_080 = 1.0068992687E-01 + progress = 0.041527 -RE_081 = 1.0006795212E-01 + progress = 0.006177 -RE_082 = 1.0173573606E-01 - progress =-0.016667 -RE_083 = 1.0148186565E-01 -+ progress = 0.002495 -RE_084 = 1.0148101879E-01 -+ progress = 0.000008 -RE_085 = 1.0087832679E-01 -+ progress = 0.005939 -RE_086 = 1.0065210707E-01 -+ progress = 0.002243 -RE_087 = 8.8879830519E-02 + progress = 0.116960 -RE_088 = 8.8108984371E-02 + progress = 0.008673 -RE_089 = 7.9589457891E-02 + progress = 0.096693 -RE_090 = 5.4889041175E-02 + progress = 0.310348 -RE_091 = 4.8034740762E-02 + progress = 0.124876 -RE_092 = 4.5884755530E-02 + progress = 0.044759 -RE_093 = 4.6337759621E-02 - progress =-0.009873 -RE_094 = 4.5268931353E-02 + progress = 0.023066 -RE_095 = 4.4135592738E-02 + progress = 0.025036 -RE_096 = 4.3857730630E-02 + progress = 0.006296 -RE_097 = 4.2648506224E-02 + progress = 0.027572 -RE_098 = 3.9935785294E-02 + progress = 0.063606 -RE_099 = 3.8781695819E-02 + progress = 0.028899 -RE_100 = 3.6787668982E-02 + progress = 0.051417 -RE_101 = 3.6869604714E-02 - progress =-0.002227 -RE_102 = 3.5708351059E-02 + progress = 0.031496 -RE_103 = 3.4898334421E-02 + progress = 0.022684 -RE_104 = 3.4564340355E-02 + progress = 0.009570 -RE_105 = 3.3217746266E-02 + progress = 0.038959 -RE_106 = 3.0594941620E-02 + progress = 0.078958 -RE_107 = 2.9382779516E-02 + progress = 0.039620 -RE_108 = 2.7933707653E-02 + progress = 0.049317 -RE_109 = 2.6939028919E-02 + progress = 0.035609 -RE_110 = 2.6149663984E-02 + progress = 0.029302 -RE_111 = 2.5281861917E-02 + progress = 0.033186 -RE_112 = 2.4465190601E-02 + progress = 0.032303 -RE_113 = 2.4260461078E-02 + progress = 0.008368 -RE_114 = 2.4254480628E-02 + progress = 0.000247 -RE_115 = 2.4305674869E-02 - progress =-0.002111 -RE_116 = 2.2321849445E-02 + progress = 0.081620 -RE_117 = 2.0485791781E-02 + progress = 0.082254 -RE_118 = 1.9972172172E-02 + progress = 0.025072 -RE_119 = 1.9612702936E-02 + progress = 0.017999 -RE_120 = 1.9699160403E-02 - progress =-0.004408 -RE_121 = 1.9255395727E-02 + progress = 0.022527 -RE_122 = 1.8851627356E-02 + progress = 0.020969 -RE_123 = 1.8571759418E-02 + progress = 0.014846 -RE_124 = 1.8520072221E-02 + progress = 0.002783 -RE_125 = 1.8424671615E-02 + progress = 0.005151 -RE_126 = 1.8009348264E-02 + progress = 0.022542 -RE_127 = 1.7394911731E-02 + progress = 0.034118 -RE_128 = 1.7163195011E-02 + progress = 0.013321 -RE_129 = 1.5452845327E-02 + progress = 0.099652 -RE_130 = 1.4683847581E-02 + progress = 0.049764 -RE_131 = 1.3859921770E-02 + progress = 0.056111 -RE_132 = 1.3809221158E-02 + progress = 0.003658 -RE_133 = 1.3719416219E-02 + progress = 0.006503 -RE_134 = 1.3398966373E-02 + progress = 0.023357 -RE_135 = 1.3169926770E-02 + progress = 0.017094 -RE_136 = 1.3093946978E-02 + progress = 0.005769 -RE_137 = 1.3067253795E-02 + progress = 0.002039 -RE_138 = 1.2775838513E-02 + progress = 0.022301 -RE_139 = 1.1396618588E-02 + progress = 0.107955 -RE_140 = 1.1352107352E-02 + progress = 0.003906 -RE_141 = 1.0956558165E-02 + progress = 0.034844 -RE_142 = 1.0851557467E-02 + progress = 0.009583 -RE_143 = 1.0751399203E-02 + progress = 0.009230 -RE_144 = 1.0765990543E-02 - progress =-0.001357 -RE_145 = 1.0543333056E-02 + progress = 0.020682 -RE_146 = 1.0328128880E-02 + progress = 0.020411 -RE_147 = 1.0026597010E-02 + progress = 0.029195 -RE_148 = 9.9687122381E-03 + progress = 0.005773 -RE_149 = 9.5371495501E-03 + progress = 0.043292 -RE_150 = 9.3215762195E-03 + progress = 0.022604 -RE_151 = 9.2003412876E-03 + progress = 0.013006 -RE_152 = 8.2333176997E-03 + progress = 0.105107 -RE_153 = 8.1604174683E-03 + progress = 0.008854 -RE_154 = 7.9146668299E-03 + progress = 0.030115 -RE_155 = 7.7376148728E-03 + progress = 0.022370 -RE_156 = 7.6356174257E-03 + progress = 0.013182 -RE_157 = 7.5983484940E-03 + progress = 0.004881 -RE_158 = 7.0154500060E-03 + progress = 0.076714 -RE_159 = 6.5374816829E-03 + progress = 0.068131 -RE_160 = 6.3280205285E-03 + progress = 0.032040 -RE_161 = 5.9388110027E-03 + progress = 0.061506 -RE_162 = 5.8955099038E-03 + progress = 0.007291 -RE_163 = 5.6644633194E-03 + progress = 0.039190 -RE_164 = 5.5808887801E-03 + progress = 0.014754 -RE_165 = 5.5253733528E-03 + progress = 0.009947 -RE_166 = 5.5329988850E-03 - progress =-0.001380 -RE_167 = 5.4074642584E-03 + progress = 0.022688 -RE_168 = 5.3520233425E-03 + progress = 0.010253 -RE_169 = 5.3516220022E-03 + progress = 0.000075 -RE_170 = 5.2726798449E-03 + progress = 0.014751 -RE_171 = 5.2274456804E-03 + progress = 0.008579 -RE_172 = 5.2131303791E-03 + progress = 0.002738 -RE_173 = 5.1634270256E-03 + progress = 0.009534 -RE_174 = 5.0569497086E-03 + progress = 0.020621 -RE_175 = 5.0228211383E-03 + progress = 0.006749 -RE_176 = 4.8278154800E-03 + progress = 0.038824 -RE_177 = 4.6989090339E-03 + progress = 0.026701 -RE_178 = 4.6276454645E-03 + progress = 0.015166 -RE_179 = 4.5560585274E-03 + progress = 0.015469 -RE_180 = 4.5054568266E-03 + progress = 0.011106 -RE_181 = 4.4409110514E-03 + progress = 0.014326 -RE_182 = 4.4405584383E-03 + progress = 0.000079 -RE_183 = 4.4511764486E-03 - progress =-0.002391 -RE_184 = 4.2514448442E-03 + progress = 0.044872 -RE_185 = 4.2908575125E-03 - progress =-0.009270 -RE_186 = 4.0938755320E-03 + progress = 0.045907 -RE_187 = 3.9627650576E-03 + progress = 0.032026 -RE_188 = 3.8544354097E-03 + progress = 0.027337 -RE_189 = 3.8148570246E-03 + progress = 0.010268 -RE_190 = 3.7627848675E-03 + progress = 0.013650 -RE_191 = 3.1619960262E-03 + progress = 0.159666 -RE_192 = 2.8125583422E-03 + progress = 0.110512 -RE_193 = 2.6757831994E-03 + progress = 0.048630 -RE_194 = 2.5869666351E-03 + progress = 0.033193 -RE_195 = 2.5494057243E-03 + progress = 0.014519 -RE_196 = 2.5503576006E-03 - progress =-0.000373 -RE_197 = 2.5494976675E-03 -+ progress = 0.000337 -RE_198 = 2.5258445211E-03 + progress = 0.009278 -RE_199 = 2.4796635246E-03 + progress = 0.018283 -RE_200 = 2.4728101566E-03 + progress = 0.002764 -RE_201 = 2.4550760481E-03 + progress = 0.007172 -RE_202 = 2.4000929178E-03 + progress = 0.022396 -RE_203 = 2.3103163346E-03 + progress = 0.037405 -RE_204 = 2.1563724855E-03 + progress = 0.066633 -RE_205 = 2.0909237985E-03 + progress = 0.030351 -RE_206 = 2.0804979448E-03 + progress = 0.004986 -RE_207 = 2.0638866601E-03 + progress = 0.007984 -RE_208 = 2.0877504300E-03 - progress =-0.011563 -RE_209 = 2.0779643355E-03 -+ progress = 0.004687 -RE_210 = 2.1092818145E-03 - progress =-0.015071 -RE_211 = 2.1209194511E-03 - progress =-0.005517 -RE_212 = 2.1533991095E-03 - progress =-0.015314 -RE_213 = 2.2031292206E-03 - progress =-0.023094 -RE_214 = 2.1610140412E-03 -+ progress = 0.019116 -RE_215 = 2.1294811425E-03 -+ progress = 0.014592 -RE_216 = 2.1219778232E-03 -+ progress = 0.003524 -RE_217 = 2.1207257631E-03 -+ progress = 0.000590 -RE_218 = 2.0051574300E-03 + progress = 0.054495 -RE_219 = 1.7722902116E-03 + progress = 0.116134 -RE_220 = 1.3269898605E-03 + progress = 0.251257 -RE_221 = 1.2230146344E-03 + progress = 0.078354 -RE_222 = 9.0794743484E-04 + progress = 0.257615 -RE_223 = 9.0293534126E-04 + progress = 0.005520 -RE_224 = 9.1698058976E-04 - progress =-0.015555 -RE_225 = 9.3331502685E-04 - progress =-0.017813 -RE_226 = 5.8058213442E-04 + progress = 0.377936 -RE_227 = 5.7114727258E-04 + progress = 0.016251 -RE_228 = 5.4368893729E-04 + progress = 0.048076 -RE_229 = 5.4325418923E-04 + progress = 0.000800 -RE_230 = 4.9408844616E-04 + progress = 0.090502 -RE_231 = 4.5345733201E-04 + progress = 0.082234 -RE_232 = 4.2866288146E-04 + progress = 0.054679 -RE_233 = 4.2893398246E-04 - progress =-0.000632 -RE_234 = 4.3985074921E-04 - progress =-0.025451 -RE_235 = 4.4402219545E-04 - progress =-0.009484 -RE_236 = 4.3647681290E-04 -+ progress = 0.016993 -RE_237 = 4.2874619355E-04 -+ progress = 0.017711 -RE_238 = 3.9699327171E-04 + progress = 0.074060 -RE_239 = 3.7784569671E-04 + progress = 0.048231 -RE_240 = 3.8338132760E-04 - progress =-0.014651 -RE_241 = 3.8231521753E-04 -+ progress = 0.002781 -RE_242 = 3.8214122351E-04 -+ progress = 0.000455 -RE_243 = 3.8789554576E-04 - progress =-0.015058 -RE_244 = 3.8909729676E-04 - progress =-0.003098 -RE_245 = 3.8031948373E-04 -+ progress = 0.022559 -RE_246 = 3.7985746614E-04 -+ progress = 0.001215 -RE_247 = 3.7994224393E-04 - progress =-0.000223 -RE_248 = 3.6881317294E-04 + progress = 0.029291 -RE_249 = 3.6101800200E-04 + progress = 0.021136 -RE_250 = 3.6011406800E-04 + progress = 0.002504 -RE_251 = 3.5943014119E-04 + progress = 0.001899 -RE_252 = 3.5218690992E-04 + progress = 0.020152 -RE_253 = 3.4710433085E-04 + progress = 0.014431 -RE_254 = 3.4136725860E-04 + progress = 0.016528 -RE_255 = 3.3644502944E-04 + progress = 0.014419 -RE_256 = 3.1586737314E-04 + progress = 0.061162 -RE_257 = 2.9932327278E-04 + progress = 0.052377 -RE_258 = 3.0016922230E-04 - progress =-0.002826 -RE_259 = 2.9214189887E-04 + progress = 0.026743 -RE_260 = 2.7810493817E-04 + progress = 0.048048 -RE_261 = 2.7711876176E-04 + progress = 0.003546 -RE_262 = 2.6400021311E-04 + progress = 0.047339 -RE_263 = 2.4757778285E-04 + progress = 0.062206 -RE_264 = 2.3993197513E-04 + progress = 0.030882 -RE_265 = 2.3413530623E-04 + progress = 0.024160 -RE_266 = 1.9339295045E-04 + progress = 0.174012 -RE_267 = 1.7021808765E-04 + progress = 0.119833 -RE_268 = 1.4231808349E-04 + progress = 0.163907 -RE_269 = 1.3802701236E-04 + progress = 0.030151 -RE_270 = 1.3492074387E-04 + progress = 0.022505 -RE_271 = 1.3148385808E-04 + progress = 0.025473 -RE_272 = 1.2865381495E-04 + progress = 0.021524 -RE_273 = 1.2919132824E-04 - progress =-0.004178 -RE_274 = 1.2261813783E-04 + progress = 0.050880 -RE_275 = 1.2015969845E-04 + progress = 0.020050 -RE_276 = 1.2122038935E-04 - progress =-0.008827 -RE_277 = 1.2004108159E-04 + progress = 0.009729 -RE_278 = 1.1897031226E-04 + progress = 0.008920 -RE_279 = 1.1946784228E-04 - progress =-0.004182 -RE_280 = 1.0665633355E-04 + progress = 0.107238 -RE_281 = 9.9668048139E-05 + progress = 0.065522 -RE_282 = 9.5586162294E-05 + progress = 0.040955 -RE_283 = 8.1073813683E-05 + progress = 0.151825 -RE_284 = 8.0149811410E-05 + progress = 0.011397 -RE_285 = 7.5242401466E-05 + progress = 0.061228 -RE_286 = 7.1519546515E-05 + progress = 0.049478 -RE_287 = 7.1032735123E-05 + progress = 0.006807 -RE_288 = 6.7955507635E-05 + progress = 0.043321 -RE_289 = 6.9589093818E-05 - progress =-0.024039 -RE_290 = 7.0558763836E-05 - progress =-0.013934 -RE_291 = 7.1683937860E-05 - progress =-0.015947 -RE_292 = 7.3189385784E-05 - progress =-0.021001 -RE_293 = 7.4113565854E-05 - progress =-0.012627 -RE_294 = 6.7714349380E-05 + progress = 0.086343 -RE_295 = 6.4351510041E-05 + progress = 0.049662 -RE_296 = 5.4604160767E-05 + progress = 0.151470 -RE_297 = 5.0944614057E-05 + progress = 0.067020 -RE_298 = 4.9748365015E-05 + progress = 0.023481 -RE_299 = 4.7517129940E-05 + progress = 0.044850 -RE_300 = 4.5600100303E-05 + progress = 0.040344 -RE_301 = 4.4384638768E-05 + progress = 0.026655 -RE_302 = 4.4472004052E-05 - progress =-0.001968 -RE_303 = 4.0081840612E-05 + progress = 0.098717 -RE_304 = 3.9778046111E-05 + progress = 0.007579 -RE_305 = 3.5055608113E-05 + progress = 0.118720 -RE_306 = 3.4429433552E-05 + progress = 0.017862 -RE_307 = 3.3123697991E-05 + progress = 0.037925 -RE_308 = 2.8547769682E-05 + progress = 0.138147 -RE_309 = 2.6392934305E-05 + progress = 0.075482 -RE_310 = 2.4693607028E-05 + progress = 0.064386 -RE_311 = 2.2361216485E-05 + progress = 0.094453 -RE_312 = 2.1494625009E-05 + progress = 0.038754 -RE_313 = 2.0965691701E-05 + progress = 0.024608 -RE_314 = 2.1183976694E-05 - progress =-0.010412 -RE_315 = 2.1409258885E-05 - progress =-0.010635 -RE_316 = 2.1445663282E-05 - progress =-0.001700 -RE_317 = 2.1454157938E-05 - progress =-0.000396 -RE_318 = 2.1611695267E-05 - progress =-0.007343 -RE_319 = 2.1873127127E-05 - progress =-0.012097 -RE_320 = 2.2140012780E-05 - progress =-0.012202 -RE_321 = 2.2200670289E-05 - progress =-0.002740 -RE_322 = 2.1958740217E-05 -+ progress = 0.010897 -RE_323 = 2.2071514813E-05 - progress =-0.005136 -RE_324 = 2.2207859887E-05 - progress =-0.006177 -RE_325 = 2.0315438881E-05 + progress = 0.085214 -RE_326 = 1.9095181259E-05 + progress = 0.060066 -RE_327 = 1.8258133910E-05 + progress = 0.043836 -RE_328 = 1.7624046302E-05 + progress = 0.034729 -RE_329 = 1.5953585412E-05 + progress = 0.094783 -RE_330 = 1.5638832002E-05 + progress = 0.019729 -RE_331 = 1.5526510813E-05 + progress = 0.007182 -RE_332 = 1.5187024387E-05 + progress = 0.021865 -RE_333 = 1.3884395406E-05 + progress = 0.085772 -RE_334 = 1.3711257604E-05 + progress = 0.012470 -RE_335 = 1.3432606911E-05 + progress = 0.020323 -RE_336 = 1.3175239839E-05 + progress = 0.019160 -RE_337 = 1.2640652873E-05 + progress = 0.040575 -RE_338 = 1.2237818275E-05 + progress = 0.031868 -RE_339 = 1.1384588545E-05 + progress = 0.069721 -RE_340 = 1.0960360397E-05 + progress = 0.037263 -RE_341 = 1.0579653337E-05 + progress = 0.034735 -RE_342 = 9.2622013354E-06 + progress = 0.124527 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 342 -Total number of matrix-vector products: 342 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.1435 ---Everything below is processor times-- -Total time: 0.1409 - Initialization time: 0.0151 - init interaction: 0.0000 - init Dmatrix: 0.0023 - FFT setup: 0.0121 - make particle: 0.0001 - Internal fields: 0.1251 - one solution: 0.1251 - matvec products: 0.1165 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0004 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.5/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.5/CrossSec-Y deleted file mode 100644 index 1af031c5..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.5/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.356738571e-24 -Qext = 7.458144731e-29 -Cabs = 1.141497042e-24 -Qabs = 6.274937804e-29 -Cenh = 1.3567385708E-24 -Crad = 2.1524152890E-25 - -EELS and Cathodoluminescence - -Peels = 2.7913412452E-03 -Pcl = 4.4283590827E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.5/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.5/log deleted file mode 100644 index 95fbdb55..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.5/log +++ /dev/null @@ -1,276 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.5 -grid 8 -lambda 354.24056692460357 -m 0.1 1.42 ' -lambda: 354.2405669 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 0.1+1.42i -Dipoles/lambda: 18.8928 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.34970644 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:1948.095776+16614.896i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 9.8266981444E-01 + progress = 0.017330 -RE_002 = 9.3084965557E-01 + progress = 0.052734 -RE_003 = 9.3591398319E-01 - progress =-0.005441 -RE_004 = 9.8398093478E-01 - progress =-0.051358 -RE_005 = 8.8854576295E-01 + progress = 0.096989 -RE_006 = 8.5237155256E-01 + progress = 0.040712 -RE_007 = 7.9366284258E-01 + progress = 0.068877 -RE_008 = 7.0734605313E-01 + progress = 0.108758 -RE_009 = 6.7353194185E-01 + progress = 0.047804 -RE_010 = 6.1138001734E-01 + progress = 0.092278 -RE_011 = 6.0206181595E-01 + progress = 0.015241 -RE_012 = 5.1451533832E-01 + progress = 0.145411 -RE_013 = 5.0677715604E-01 + progress = 0.015040 -RE_014 = 5.1191313394E-01 - progress =-0.010135 -RE_015 = 5.0956579048E-01 -+ progress = 0.004585 -RE_016 = 4.7681354912E-01 + progress = 0.064275 -RE_017 = 4.6129901494E-01 + progress = 0.032538 -RE_018 = 4.3212154503E-01 + progress = 0.063251 -RE_019 = 4.0161019038E-01 + progress = 0.070608 -RE_020 = 4.0257011696E-01 - progress =-0.002390 -RE_021 = 4.0423414849E-01 - progress =-0.004134 -RE_022 = 4.0809570459E-01 - progress =-0.009553 -RE_023 = 3.8158960671E-01 + progress = 0.064951 -RE_024 = 3.6790786285E-01 + progress = 0.035855 -RE_025 = 3.5461598416E-01 + progress = 0.036128 -RE_026 = 3.5082357975E-01 + progress = 0.010694 -RE_027 = 3.5005330141E-01 + progress = 0.002196 -RE_028 = 3.1847820048E-01 + progress = 0.090201 -RE_029 = 2.8814178743E-01 + progress = 0.095254 -RE_030 = 2.8089520022E-01 + progress = 0.025149 -RE_031 = 2.6595457797E-01 + progress = 0.053189 -RE_032 = 2.7164952400E-01 - progress =-0.021413 -RE_033 = 2.8229274381E-01 - progress =-0.039180 -RE_034 = 2.7185139161E-01 -+ progress = 0.036988 -RE_035 = 2.7870146592E-01 - progress =-0.025198 -RE_036 = 2.6981003074E-01 -+ progress = 0.031903 -RE_037 = 2.3152258931E-01 + progress = 0.141905 -RE_038 = 2.3502551603E-01 - progress =-0.015130 -RE_039 = 1.9704620443E-01 + progress = 0.161597 -RE_040 = 1.5472746099E-01 + progress = 0.214766 -RE_041 = 1.3403864467E-01 + progress = 0.133711 -RE_042 = 1.1253699115E-01 + progress = 0.160414 -RE_043 = 1.0179365391E-01 + progress = 0.095465 -RE_044 = 9.0829673617E-02 + progress = 0.107708 -RE_045 = 9.2923310410E-02 - progress =-0.023050 -RE_046 = 9.0195151966E-02 + progress = 0.029359 -RE_047 = 8.2166055771E-02 + progress = 0.089019 -RE_048 = 7.7994257639E-02 + progress = 0.050773 -RE_049 = 7.8713221021E-02 - progress =-0.009218 -RE_050 = 6.8079045764E-02 + progress = 0.135100 -RE_051 = 6.8709509230E-02 - progress =-0.009261 -RE_052 = 6.2996110502E-02 + progress = 0.083153 -RE_053 = 6.2582169689E-02 + progress = 0.006571 -RE_054 = 6.2974257934E-02 - progress =-0.006265 -RE_055 = 6.2447254685E-02 + progress = 0.008369 -RE_056 = 6.3229062826E-02 - progress =-0.012519 -RE_057 = 6.4013421507E-02 - progress =-0.012405 -RE_058 = 6.4631263032E-02 - progress =-0.009652 -RE_059 = 6.2160551479E-02 + progress = 0.038228 -RE_060 = 5.7361919151E-02 + progress = 0.077197 -RE_061 = 5.0446276896E-02 + progress = 0.120562 -RE_062 = 4.2247803919E-02 + progress = 0.162519 -RE_063 = 3.9931451275E-02 + progress = 0.054828 -RE_064 = 3.7636870510E-02 + progress = 0.057463 -RE_065 = 3.7949683989E-02 - progress =-0.008311 -RE_066 = 3.8186767705E-02 - progress =-0.006247 -RE_067 = 3.6615830587E-02 + progress = 0.041138 -RE_068 = 3.6168758350E-02 + progress = 0.012210 -RE_069 = 3.6115915140E-02 + progress = 0.001461 -RE_070 = 3.5208609711E-02 + progress = 0.025122 -RE_071 = 3.1252455730E-02 + progress = 0.112363 -RE_072 = 2.9153119971E-02 + progress = 0.067173 -RE_073 = 2.8351777758E-02 + progress = 0.027487 -RE_074 = 2.6352104127E-02 + progress = 0.070531 -RE_075 = 2.5690603764E-02 + progress = 0.025102 -RE_076 = 2.4133912453E-02 + progress = 0.060594 -RE_077 = 2.3968652930E-02 + progress = 0.006848 -RE_078 = 2.3611436528E-02 + progress = 0.014903 -RE_079 = 2.2641694812E-02 + progress = 0.041071 -RE_080 = 2.1249267553E-02 + progress = 0.061498 -RE_081 = 2.1227504098E-02 + progress = 0.001024 -RE_082 = 2.0762416273E-02 + progress = 0.021910 -RE_083 = 2.0749541619E-02 + progress = 0.000620 -RE_084 = 2.0763554523E-02 - progress =-0.000675 -RE_085 = 2.0448501628E-02 + progress = 0.015173 -RE_086 = 1.9501074792E-02 + progress = 0.046332 -RE_087 = 1.7672538923E-02 + progress = 0.093766 -RE_088 = 1.6970301777E-02 + progress = 0.039736 -RE_089 = 1.5426171099E-02 + progress = 0.090990 -RE_090 = 1.3409900535E-02 + progress = 0.130705 -RE_091 = 1.0474742890E-02 + progress = 0.218880 -RE_092 = 9.9971285574E-03 + progress = 0.045597 -RE_093 = 1.0451006830E-02 - progress =-0.045401 -RE_094 = 1.0113504105E-02 -+ progress = 0.032294 -RE_095 = 8.5552230234E-03 + progress = 0.154079 -RE_096 = 8.6757163217E-03 - progress =-0.014084 -RE_097 = 6.9378474145E-03 + progress = 0.200314 -RE_098 = 6.4952227698E-03 + progress = 0.063799 -RE_099 = 5.8996223758E-03 + progress = 0.091698 -RE_100 = 5.7704967914E-03 + progress = 0.021887 -RE_101 = 5.2464208398E-03 + progress = 0.090820 -RE_102 = 5.2524685475E-03 - progress =-0.001153 -RE_103 = 4.4783278647E-03 + progress = 0.147386 -RE_104 = 4.0678667616E-03 + progress = 0.091655 -RE_105 = 3.6604705675E-03 + progress = 0.100150 -RE_106 = 3.4951781328E-03 + progress = 0.045156 -RE_107 = 3.2440667536E-03 + progress = 0.071845 -RE_108 = 3.0219593458E-03 + progress = 0.068466 -RE_109 = 2.8442784744E-03 + progress = 0.058797 -RE_110 = 2.8139956486E-03 + progress = 0.010647 -RE_111 = 2.5373092648E-03 + progress = 0.098325 -RE_112 = 2.5690875356E-03 - progress =-0.012524 -RE_113 = 2.3984401398E-03 + progress = 0.066423 -RE_114 = 2.3845030043E-03 + progress = 0.005811 -RE_115 = 2.2949955581E-03 + progress = 0.037537 -RE_116 = 1.9173906061E-03 + progress = 0.164534 -RE_117 = 1.6964847035E-03 + progress = 0.115212 -RE_118 = 1.4882434382E-03 + progress = 0.122749 -RE_119 = 1.3890158227E-03 + progress = 0.066674 -RE_120 = 1.2909652165E-03 + progress = 0.070590 -RE_121 = 1.2451062834E-03 + progress = 0.035523 -RE_122 = 1.2210623768E-03 + progress = 0.019311 -RE_123 = 1.2263406090E-03 - progress =-0.004323 -RE_124 = 1.2062200046E-03 + progress = 0.016407 -RE_125 = 1.1548377641E-03 + progress = 0.042598 -RE_126 = 9.0296036559E-04 + progress = 0.218106 -RE_127 = 8.2965050596E-04 + progress = 0.081188 -RE_128 = 7.7144286834E-04 + progress = 0.070159 -RE_129 = 7.1791585556E-04 + progress = 0.069386 -RE_130 = 6.6275082014E-04 + progress = 0.076841 -RE_131 = 6.5301422105E-04 + progress = 0.014691 -RE_132 = 6.1778134676E-04 + progress = 0.053954 -RE_133 = 6.1820419500E-04 - progress =-0.000684 -RE_134 = 6.0064881025E-04 + progress = 0.028397 -RE_135 = 5.9453017976E-04 + progress = 0.010187 -RE_136 = 5.7548635484E-04 + progress = 0.032032 -RE_137 = 5.5140188065E-04 + progress = 0.041851 -RE_138 = 5.1329356898E-04 + progress = 0.069112 -RE_139 = 4.8693586490E-04 + progress = 0.051350 -RE_140 = 4.7134069954E-04 + progress = 0.032027 -RE_141 = 3.8967616288E-04 + progress = 0.173260 -RE_142 = 3.7461506893E-04 + progress = 0.038650 -RE_143 = 3.6503496224E-04 + progress = 0.025573 -RE_144 = 3.5524622368E-04 + progress = 0.026816 -RE_145 = 3.1810959842E-04 + progress = 0.104538 -RE_146 = 3.0845608353E-04 + progress = 0.030347 -RE_147 = 2.9901183683E-04 + progress = 0.030618 -RE_148 = 2.9826835789E-04 + progress = 0.002486 -RE_149 = 2.9633400673E-04 + progress = 0.006485 -RE_150 = 3.0150809442E-04 - progress =-0.017460 -RE_151 = 2.9625559125E-04 + progress = 0.017421 -RE_152 = 2.9061784017E-04 + progress = 0.019030 -RE_153 = 2.9009677594E-04 + progress = 0.001793 -RE_154 = 2.8787772934E-04 + progress = 0.007649 -RE_155 = 2.6957594453E-04 + progress = 0.063575 -RE_156 = 2.6039338752E-04 + progress = 0.034063 -RE_157 = 1.6332100575E-04 + progress = 0.372791 -RE_158 = 1.4886295414E-04 + progress = 0.088525 -RE_159 = 1.1378749935E-04 + progress = 0.235622 -RE_160 = 1.1164286582E-04 + progress = 0.018848 -RE_161 = 1.1049748583E-04 + progress = 0.010259 -RE_162 = 1.0984280523E-04 + progress = 0.005925 -RE_163 = 1.0620069855E-04 + progress = 0.033157 -RE_164 = 1.0618524588E-04 + progress = 0.000146 -RE_165 = 1.0688367530E-04 - progress =-0.006577 -RE_166 = 1.0422095918E-04 + progress = 0.024912 -RE_167 = 9.2360415925E-05 + progress = 0.113802 -RE_168 = 8.5602316951E-05 + progress = 0.073171 -RE_169 = 8.1852956471E-05 + progress = 0.043800 -RE_170 = 8.0114788969E-05 + progress = 0.021235 -RE_171 = 8.0059103409E-05 + progress = 0.000695 -RE_172 = 7.9590377980E-05 + progress = 0.005855 -RE_173 = 7.4150691020E-05 + progress = 0.068346 -RE_174 = 7.3484319042E-05 + progress = 0.008987 -RE_175 = 5.8154313765E-05 + progress = 0.208616 -RE_176 = 5.2451426589E-05 + progress = 0.098065 -RE_177 = 4.8588617568E-05 + progress = 0.073645 -RE_178 = 4.8435169387E-05 + progress = 0.003158 -RE_179 = 4.5507805549E-05 + progress = 0.060439 -RE_180 = 4.2868408488E-05 + progress = 0.057999 -RE_181 = 4.0774931241E-05 + progress = 0.048835 -RE_182 = 3.9814371501E-05 + progress = 0.023558 -RE_183 = 3.9629981505E-05 + progress = 0.004631 -RE_184 = 3.7544804596E-05 + progress = 0.052616 -RE_185 = 3.5139018464E-05 + progress = 0.064078 -RE_186 = 3.3906832028E-05 + progress = 0.035066 -RE_187 = 3.3601157015E-05 + progress = 0.009015 -RE_188 = 2.8933839656E-05 + progress = 0.138903 -RE_189 = 2.7084362796E-05 + progress = 0.063921 -RE_190 = 2.6571092423E-05 + progress = 0.018951 -RE_191 = 2.5427343870E-05 + progress = 0.043045 -RE_192 = 2.2690081323E-05 + progress = 0.107650 -RE_193 = 2.2420823843E-05 + progress = 0.011867 -RE_194 = 2.1735496281E-05 + progress = 0.030567 -RE_195 = 2.1436876055E-05 + progress = 0.013739 -RE_196 = 2.1460827391E-05 - progress =-0.001117 -RE_197 = 2.1472804964E-05 - progress =-0.000558 -RE_198 = 2.1039005192E-05 + progress = 0.020202 -RE_199 = 2.0457384862E-05 + progress = 0.027645 -RE_200 = 2.0566730645E-05 - progress =-0.005345 -RE_201 = 2.0735798620E-05 - progress =-0.008220 -RE_202 = 2.0976521271E-05 - progress =-0.011609 -RE_203 = 2.0837388744E-05 -+ progress = 0.006633 -RE_204 = 2.0580392385E-05 -+ progress = 0.012333 -RE_205 = 2.0371600955E-05 + progress = 0.010145 -RE_206 = 1.9949235330E-05 + progress = 0.020733 -RE_207 = 1.9675383353E-05 + progress = 0.013727 -RE_208 = 1.9266195007E-05 + progress = 0.020797 -RE_209 = 1.6661735489E-05 + progress = 0.135183 -RE_210 = 1.5783327234E-05 + progress = 0.052720 -RE_211 = 1.2544099702E-05 + progress = 0.205231 -RE_212 = 1.0174575454E-05 + progress = 0.188896 -RE_213 = 8.3055620441E-06 + progress = 0.183694 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 213 -Total number of matrix-vector products: 213 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0952 ---Everything below is processor times-- -Total time: 0.0919 - Initialization time: 0.0136 - init interaction: 0.0000 - init Dmatrix: 0.0022 - FFT setup: 0.0107 - make particle: 0.0001 - Internal fields: 0.0775 - one solution: 0.0775 - matvec products: 0.0726 - incident beam: 0.0003 - init solver: 0.0005 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.62/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.62/CrossSec-Y deleted file mode 100644 index b195ee4a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.62/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 1.357728637e-24 -Qext = 7.463587237e-29 -Cabs = 1.225133716e-24 -Qabs = 6.734698023e-29 -Cenh = 1.3577286372E-24 -Crad = 1.3259492100E-25 - -EELS and Cathodoluminescence - -Peels = 2.7007800262E-03 -Pcl = 2.6375647122E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.62/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.62/log deleted file mode 100644 index 4662e13d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.62/log +++ /dev/null @@ -1,188 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.62 -grid 8 -lambda 342.49778570058356 -m 0.14 1.14 ' -lambda: 342.4977857 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 0.14+1.14i -Dipoles/lambda: 18.2665 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.39598209 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:-3906.255924+2429.436302i -x_0 = 0 -RE_000 = 1.0000000000E+00 -RE_001 = 1.0426853967E+00 - progress =-0.042685 -RE_002 = 1.0276552800E+00 -+ progress = 0.014415 -RE_003 = 9.7290010046E-01 + progress = 0.053282 -RE_004 = 1.0167621914E+00 - progress =-0.045084 -RE_005 = 8.5864225128E-01 + progress = 0.155513 -RE_006 = 8.5458641392E-01 + progress = 0.004724 -RE_007 = 7.0870699155E-01 + progress = 0.170702 -RE_008 = 6.9317850001E-01 + progress = 0.021911 -RE_009 = 6.2781442814E-01 + progress = 0.094296 -RE_010 = 6.0268200630E-01 + progress = 0.040032 -RE_011 = 5.0572980113E-01 + progress = 0.160868 -RE_012 = 3.9227560961E-01 + progress = 0.224338 -RE_013 = 3.8069281906E-01 + progress = 0.029527 -RE_014 = 3.6778905491E-01 + progress = 0.033895 -RE_015 = 3.3460163311E-01 + progress = 0.090235 -RE_016 = 2.6487066541E-01 + progress = 0.208400 -RE_017 = 2.5393050982E-01 + progress = 0.041304 -RE_018 = 2.1075392963E-01 + progress = 0.170033 -RE_019 = 1.9345927765E-01 + progress = 0.082061 -RE_020 = 1.8334305954E-01 + progress = 0.052291 -RE_021 = 1.6273116145E-01 + progress = 0.112423 -RE_022 = 1.5461774327E-01 + progress = 0.049858 -RE_023 = 1.4594282773E-01 + progress = 0.056106 -RE_024 = 1.4997760554E-01 - progress =-0.027646 -RE_025 = 1.2063503840E-01 + progress = 0.195646 -RE_026 = 1.2003782328E-01 + progress = 0.004951 -RE_027 = 1.1271677660E-01 + progress = 0.060989 -RE_028 = 1.0556327917E-01 + progress = 0.063464 -RE_029 = 1.0317557105E-01 + progress = 0.022619 -RE_030 = 1.0279675183E-01 + progress = 0.003672 -RE_031 = 9.9520642518E-02 + progress = 0.031870 -RE_032 = 8.7569330806E-02 + progress = 0.120089 -RE_033 = 7.7225907127E-02 + progress = 0.118117 -RE_034 = 6.1654217880E-02 + progress = 0.201638 -RE_035 = 5.8281971341E-02 + progress = 0.054696 -RE_036 = 4.6041576159E-02 + progress = 0.210020 -RE_037 = 3.3518075820E-02 + progress = 0.272004 -RE_038 = 3.0274631500E-02 + progress = 0.096767 -RE_039 = 2.5658112885E-02 + progress = 0.152488 -RE_040 = 2.2652540432E-02 + progress = 0.117139 -RE_041 = 2.2324779932E-02 + progress = 0.014469 -RE_042 = 1.8241523273E-02 + progress = 0.182902 -RE_043 = 1.7705762879E-02 + progress = 0.029370 -RE_044 = 1.4334653428E-02 + progress = 0.190396 -RE_045 = 1.3661799252E-02 + progress = 0.046939 -RE_046 = 1.4550822955E-02 - progress =-0.065074 -RE_047 = 1.3541816413E-02 + progress = 0.069344 -RE_048 = 1.3836698304E-02 - progress =-0.021776 -RE_049 = 1.3280139108E-02 + progress = 0.040223 -RE_050 = 9.7929834035E-03 + progress = 0.262584 -RE_051 = 8.6084871257E-03 + progress = 0.120954 -RE_052 = 7.7184879080E-03 + progress = 0.103386 -RE_053 = 7.7143485620E-03 + progress = 0.000536 -RE_054 = 6.6167612224E-03 + progress = 0.142279 -RE_055 = 4.8608127829E-03 + progress = 0.265379 -RE_056 = 4.0566528438E-03 + progress = 0.165437 -RE_057 = 3.6290815221E-03 + progress = 0.105400 -RE_058 = 3.4714687502E-03 + progress = 0.043430 -RE_059 = 3.2069884467E-03 + progress = 0.076187 -RE_060 = 3.2287877598E-03 - progress =-0.006797 -RE_061 = 2.9476352195E-03 + progress = 0.087077 -RE_062 = 2.5564964127E-03 + progress = 0.132696 -RE_063 = 2.5109196963E-03 + progress = 0.017828 -RE_064 = 2.2474969583E-03 + progress = 0.104911 -RE_065 = 1.6572718586E-03 + progress = 0.262614 -RE_066 = 1.4056995399E-03 + progress = 0.151799 -RE_067 = 1.1060895874E-03 + progress = 0.213139 -RE_068 = 1.0668386579E-03 + progress = 0.035486 -RE_069 = 1.0996589046E-03 - progress =-0.030764 -RE_070 = 1.0057848864E-03 + progress = 0.085366 -RE_071 = 7.7973256887E-04 + progress = 0.224752 -RE_072 = 7.2318128425E-04 + progress = 0.072527 -RE_073 = 6.8054005268E-04 + progress = 0.058963 -RE_074 = 6.2547797137E-04 + progress = 0.080909 -RE_075 = 6.0802643191E-04 + progress = 0.027901 -RE_076 = 5.3551348734E-04 + progress = 0.119260 -RE_077 = 4.8599524820E-04 + progress = 0.092469 -RE_078 = 4.8723176128E-04 - progress =-0.002544 -RE_079 = 4.2877960348E-04 + progress = 0.119968 -RE_080 = 3.7426672487E-04 + progress = 0.127135 -RE_081 = 3.3532430630E-04 + progress = 0.104050 -RE_082 = 3.3888489661E-04 - progress =-0.010618 -RE_083 = 3.4251838106E-04 - progress =-0.010722 -RE_084 = 3.1308750138E-04 + progress = 0.085925 -RE_085 = 3.0556347626E-04 + progress = 0.024032 -RE_086 = 2.9915347267E-04 + progress = 0.020978 -RE_087 = 2.3718502717E-04 + progress = 0.207146 -RE_088 = 1.9099632185E-04 + progress = 0.194737 -RE_089 = 1.7776412796E-04 + progress = 0.069280 -RE_090 = 1.7488837049E-04 + progress = 0.016177 -RE_091 = 1.7054627458E-04 + progress = 0.024828 -RE_092 = 1.6357885560E-04 + progress = 0.040854 -RE_093 = 1.6517649289E-04 - progress =-0.009767 -RE_094 = 1.4374101040E-04 + progress = 0.129773 -RE_095 = 1.4664190454E-04 - progress =-0.020181 -RE_096 = 1.3782201214E-04 + progress = 0.060146 -RE_097 = 1.3870381443E-04 - progress =-0.006398 -RE_098 = 1.2845475404E-04 + progress = 0.073892 -RE_099 = 1.2668762739E-04 + progress = 0.013757 -RE_100 = 1.1466527454E-04 + progress = 0.094898 -RE_101 = 1.1142586408E-04 + progress = 0.028251 -RE_102 = 8.2845815255E-05 + progress = 0.256494 -RE_103 = 6.4791685864E-05 + progress = 0.217924 -RE_104 = 6.6892731715E-05 - progress =-0.032428 -RE_105 = 6.8361656601E-05 - progress =-0.021959 -RE_106 = 6.7872891614E-05 -+ progress = 0.007150 -RE_107 = 6.7843591244E-05 -+ progress = 0.000432 -RE_108 = 6.6449340741E-05 -+ progress = 0.020551 -RE_109 = 6.8272765772E-05 - progress =-0.027441 -RE_110 = 6.3044822437E-05 + progress = 0.076574 -RE_111 = 5.4787504426E-05 + progress = 0.130975 -RE_112 = 5.2376271159E-05 + progress = 0.044011 -RE_113 = 3.1447038733E-05 + progress = 0.399594 -RE_114 = 2.7914393013E-05 + progress = 0.112336 -RE_115 = 1.9853768402E-05 + progress = 0.288762 -RE_116 = 1.6975169167E-05 + progress = 0.144990 -RE_117 = 1.5824127425E-05 + progress = 0.067807 -RE_118 = 1.4881422054E-05 + progress = 0.059574 -RE_119 = 1.4943327637E-05 - progress =-0.004160 -RE_120 = 1.4204820692E-05 + progress = 0.049421 -RE_121 = 1.4278394942E-05 - progress =-0.005180 -RE_122 = 1.3141302109E-05 + progress = 0.079637 -RE_123 = 1.2402148369E-05 + progress = 0.056247 -RE_124 = 1.2007579332E-05 + progress = 0.031815 -RE_125 = 9.5354344735E-06 + progress = 0.205882 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 125 -Total number of matrix-vector products: 125 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0647 ---Everything below is processor times-- -Total time: 0.0629 - Initialization time: 0.0143 - init interaction: 0.0000 - init Dmatrix: 0.0021 - FFT setup: 0.0116 - make particle: 0.0001 - Internal fields: 0.0479 - one solution: 0.0479 - matvec products: 0.0442 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0004 - matvec products: 0.0004 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.74/CrossSec-Y deleted file mode 100644 index fcdc4721..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 7.589786242e-25 -Qext = 4.17219098e-29 -Cabs = 6.797193412e-25 -Qabs = 3.736493774e-29 -Cenh = 7.5897862421E-25 -Crad = 7.9259283007E-26 - -EELS and Cathodoluminescence - -Peels = 1.4613113176E-03 -Pcl = 1.5260309525E-04 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.74/log deleted file mode 100644 index 6265eec9..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.74/log +++ /dev/null @@ -1,134 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.74 -grid 8 -lambda 331.5085519347894 -m 0.17 0.83 ' -lambda: 331.5085519 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 0.17+0.83i -Dipoles/lambda: 17.6805 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.442257739 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:-1799.858742+710.456259i -x_0 = E_inc -RE_000 = 8.4655457560E-01 -RE_001 = 8.8105564745E-01 - progress =-0.040755 -RE_002 = 7.9446244079E-01 + progress = 0.098283 -RE_003 = 6.8220706210E-01 + progress = 0.141297 -RE_004 = 6.4612291130E-01 + progress = 0.052893 -RE_005 = 5.2709230102E-01 + progress = 0.184223 -RE_006 = 3.9443943346E-01 + progress = 0.251669 -RE_007 = 3.6063262611E-01 + progress = 0.085708 -RE_008 = 3.0347053790E-01 + progress = 0.158505 -RE_009 = 3.1979119559E-01 - progress =-0.053780 -RE_010 = 2.2591091893E-01 + progress = 0.293567 -RE_011 = 2.2830220721E-01 - progress =-0.010585 -RE_012 = 1.7048622431E-01 + progress = 0.253243 -RE_013 = 1.5703678691E-01 + progress = 0.078889 -RE_014 = 1.3047854990E-01 + progress = 0.169121 -RE_015 = 1.2569252088E-01 + progress = 0.036681 -RE_016 = 7.9658762759E-02 + progress = 0.366241 -RE_017 = 6.8056226871E-02 + progress = 0.145653 -RE_018 = 4.7052996608E-02 + progress = 0.308616 -RE_019 = 4.3890491987E-02 + progress = 0.067212 -RE_020 = 3.9048461823E-02 + progress = 0.110321 -RE_021 = 3.4507124188E-02 + progress = 0.116300 -RE_022 = 3.1578217949E-02 + progress = 0.084878 -RE_023 = 3.0991197599E-02 + progress = 0.018589 -RE_024 = 2.5736757715E-02 + progress = 0.169546 -RE_025 = 2.0381297735E-02 + progress = 0.208086 -RE_026 = 2.0471367928E-02 - progress =-0.004419 -RE_027 = 1.5176843941E-02 + progress = 0.258631 -RE_028 = 1.3289952206E-02 + progress = 0.124327 -RE_029 = 1.1135044969E-02 + progress = 0.162146 -RE_030 = 1.0596184465E-02 + progress = 0.048393 -RE_031 = 7.7896989367E-03 + progress = 0.264858 -RE_032 = 7.6685151636E-03 + progress = 0.015557 -RE_033 = 4.3612624816E-03 + progress = 0.431277 -RE_034 = 4.0643252098E-03 + progress = 0.068085 -RE_035 = 3.0173419132E-03 + progress = 0.257603 -RE_036 = 2.7910617615E-03 + progress = 0.074993 -RE_037 = 2.1320452272E-03 + progress = 0.236117 -RE_038 = 1.6380864677E-03 + progress = 0.231683 -RE_039 = 1.5396693670E-03 + progress = 0.060081 -RE_040 = 1.6279097762E-03 - progress =-0.057311 -RE_041 = 1.2422588209E-03 + progress = 0.236899 -RE_042 = 8.8250404589E-04 + progress = 0.289597 -RE_043 = 9.2013970389E-04 - progress =-0.042646 -RE_044 = 6.0846412467E-04 + progress = 0.338726 -RE_045 = 6.4633331149E-04 - progress =-0.062237 -RE_046 = 5.8347904005E-04 + progress = 0.097247 -RE_047 = 4.8003286857E-04 + progress = 0.177292 -RE_048 = 4.1720467315E-04 + progress = 0.130883 -RE_049 = 4.4970169196E-04 - progress =-0.077892 -RE_050 = 2.7826636344E-04 + progress = 0.381220 -RE_051 = 2.2279481034E-04 + progress = 0.199347 -RE_052 = 1.7409909699E-04 + progress = 0.218568 -RE_053 = 1.2471806673E-04 + progress = 0.283637 -RE_054 = 9.1969496614E-05 + progress = 0.262581 -RE_055 = 7.3080685839E-05 + progress = 0.205381 -RE_056 = 6.9391787836E-05 + progress = 0.050477 -RE_057 = 5.9261322766E-05 + progress = 0.145989 -RE_058 = 4.8400217039E-05 + progress = 0.183275 -RE_059 = 2.7996834673E-05 + progress = 0.421556 -RE_060 = 2.8083578593E-05 - progress =-0.003098 -RE_061 = 3.1322615477E-05 - progress =-0.115336 -RE_062 = 2.6139791950E-05 + progress = 0.165466 -RE_063 = 2.1216294440E-05 + progress = 0.188353 -RE_064 = 1.8502186324E-05 + progress = 0.127926 -RE_065 = 1.9123820452E-05 - progress =-0.033598 -RE_066 = 1.6141214481E-05 + progress = 0.155963 -RE_067 = 1.3239846333E-05 + progress = 0.179749 -RE_068 = 1.2830555932E-05 + progress = 0.030914 -RE_069 = 1.2519273277E-05 + progress = 0.024261 -RE_070 = 1.0333649875E-05 + progress = 0.174581 -RE_071 = 6.6500126281E-06 + progress = 0.356470 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 71 -Total number of matrix-vector products: 72 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0454 ---Everything below is processor times-- -Total time: 0.0433 - Initialization time: 0.0136 - init interaction: 0.0000 - init Dmatrix: 0.0022 - FFT setup: 0.0108 - make particle: 0.0001 - Internal fields: 0.0289 - one solution: 0.0289 - matvec products: 0.0263 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0004 - matvec products: 0.0004 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.87/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.87/CrossSec-Y deleted file mode 100644 index ec92022a..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.87/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.085068687e-25 -Qext = 1.146185741e-29 -Cabs = 2.01430999e-25 -Qabs = 1.107288888e-29 -Cenh = 2.0850686870E-25 -Crad = 7.0758696852E-27 - -EELS and Cathodoluminescence - -Peels = 3.8796648186E-04 -Pcl = 1.3165994411E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.87/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.87/log deleted file mode 100644 index 2a70e5c8..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.87/log +++ /dev/null @@ -1,72 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.87 -grid 8 -lambda 320.3726057457655 -m 0.81 0.39 ' -lambda: 320.3726057 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 0.81+0.39i -Dipoles/lambda: 17.0865 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.492389693 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:-198.8718888+447.2426093i -x_0 = E_inc -RE_000 = 2.1706492137E-01 -RE_001 = 1.5526453105E-01 + progress = 0.284709 -RE_002 = 1.9814815829E-02 + progress = 0.872380 -RE_003 = 9.2579297414E-03 + progress = 0.532777 -RE_004 = 3.0176132858E-03 + progress = 0.674051 -RE_005 = 6.1711100089E-04 + progress = 0.795497 -RE_006 = 1.5852394340E-04 + progress = 0.743119 -RE_007 = 5.1794431502E-05 + progress = 0.673271 -RE_008 = 1.7263279224E-05 + progress = 0.666696 -RE_009 = 7.3898182732E-06 + progress = 0.571934 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 9 -Total number of matrix-vector products: 10 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0197 ---Everything below is processor times-- -Total time: 0.0188 - Initialization time: 0.0142 - init interaction: 0.0000 - init Dmatrix: 0.0018 - FFT setup: 0.0116 - make particle: 0.0001 - Internal fields: 0.0040 - one solution: 0.0040 - matvec products: 0.0034 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.99/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.99/CrossSec-Y deleted file mode 100644 index f3d2dac7..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.99/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 2.677369885e-25 -Qext = 1.471780381e-29 -Cabs = 2.552313611e-25 -Qabs = 1.403035538e-29 -Cenh = 2.6773698852E-25 -Crad = 1.2505627461E-26 - -EELS and Cathodoluminescence - -Peels = 4.8319261042E-04 -Pcl = 2.2569264005E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.99/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/3.99/log deleted file mode 100644 index 6ca9b238..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/3.99/log +++ /dev/null @@ -1,74 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/3.99 -grid 8 -lambda 310.737339407547 -m 1.13 0.62 ' -lambda: 310.7373394 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 1.13+0.62i -Dipoles/lambda: 16.5727 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.538665342 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:251.7318581+640.382904i -x_0 = E_inc -RE_000 = 3.0870275659E-01 -RE_001 = 2.3948751356E-01 + progress = 0.224213 -RE_002 = 4.8805865669E-02 + progress = 0.796207 -RE_003 = 2.8809401974E-02 + progress = 0.409714 -RE_004 = 1.3029903679E-02 + progress = 0.547720 -RE_005 = 3.4977223684E-03 + progress = 0.731562 -RE_006 = 1.0529898183E-03 + progress = 0.698950 -RE_007 = 4.2762380180E-04 + progress = 0.593896 -RE_008 = 2.0977413574E-04 + progress = 0.509442 -RE_009 = 8.7985013279E-05 + progress = 0.580573 -RE_010 = 1.7342821992E-05 + progress = 0.802889 -RE_011 = 9.0989344970E-06 + progress = 0.475349 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 11 -Total number of matrix-vector products: 12 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0202 ---Everything below is processor times-- -Total time: 0.0195 - Initialization time: 0.0143 - init interaction: 0.0000 - init Dmatrix: 0.0021 - FFT setup: 0.0116 - make particle: 0.0001 - Internal fields: 0.0045 - one solution: 0.0045 - matvec products: 0.0039 - incident beam: 0.0003 - init solver: 0.0004 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.12/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.12/CrossSec-Y deleted file mode 100644 index 8afc2571..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.12/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.30715725e-25 -Qext = 1.817981589e-29 -Cabs = 3.064168628e-25 -Qabs = 1.684408006e-29 -Cenh = 3.3071572504E-25 -Crad = 2.4298862286E-26 - -EELS and Cathodoluminescence - -Peels = 5.7801942661E-04 -Pcl = 4.2469146104E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.12/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.12/log deleted file mode 100644 index 40acf6b1..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.12/log +++ /dev/null @@ -1,79 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.12 -grid 8 -lambda 300.9325204456584 -m 1.34 0.96 ' -lambda: 300.9325204 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 1.34+0.96i -Dipoles/lambda: 16.0497 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.588797295 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:661.7816037+816.3259689i -x_0 = E_inc -RE_000 = 4.7698464410E-01 -RE_001 = 4.1986032537E-01 + progress = 0.119761 -RE_002 = 1.4794942855E-01 + progress = 0.647622 -RE_003 = 1.0738788010E-01 + progress = 0.274158 -RE_004 = 6.8918204561E-02 + progress = 0.358231 -RE_005 = 2.9469781004E-02 + progress = 0.572395 -RE_006 = 1.2286309234E-02 + progress = 0.583088 -RE_007 = 6.9077613889E-03 + progress = 0.437768 -RE_008 = 5.1005831559E-03 + progress = 0.261616 -RE_009 = 3.2146211351E-03 + progress = 0.369754 -RE_010 = 8.0145167379E-04 + progress = 0.750685 -RE_011 = 6.0872315323E-04 + progress = 0.240474 -RE_012 = 2.7740933595E-04 + progress = 0.544277 -RE_013 = 2.6595949355E-04 + progress = 0.041274 -RE_014 = 8.2324109670E-05 + progress = 0.690464 -RE_015 = 2.4782088648E-05 + progress = 0.698969 -RE_016 = 8.8402962397E-06 + progress = 0.643279 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 16 -Total number of matrix-vector products: 17 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0222 ---Everything below is processor times-- -Total time: 0.0219 - Initialization time: 0.0144 - init interaction: 0.0000 - init Dmatrix: 0.0020 - FFT setup: 0.0117 - make particle: 0.0001 - Internal fields: 0.0068 - one solution: 0.0068 - matvec products: 0.0060 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0004 - matvec products: 0.0004 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.24/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.24/CrossSec-Y deleted file mode 100644 index bfab2281..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.24/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.53220068e-25 -Qext = 1.941690496e-29 -Cabs = 3.23433757e-25 -Qabs = 1.77795179e-29 -Cenh = 3.5322006796E-25 -Crad = 2.9786310996E-26 - -EELS and Cathodoluminescence - -Peels = 5.9987991128E-04 -Pcl = 5.0586620688E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.24/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.24/log deleted file mode 100644 index 8d567b90..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.24/log +++ /dev/null @@ -1,83 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.24 -grid 8 -lambda 292.4155623198378 -m 1.39 1.16 ' -lambda: 292.4155623 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 1.39+1.16i -Dipoles/lambda: 15.5955 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.635072945 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:859.1393928+890.8704086i -x_0 = E_inc -RE_000 = 5.6739623828E-01 -RE_001 = 5.2798654141E-01 + progress = 0.069457 -RE_002 = 2.2492041357E-01 + progress = 0.574004 -RE_003 = 1.7123091262E-01 + progress = 0.238704 -RE_004 = 1.2306301430E-01 + progress = 0.281304 -RE_005 = 6.1998842103E-02 + progress = 0.496202 -RE_006 = 2.9715673122E-02 + progress = 0.520706 -RE_007 = 1.8657505320E-02 + progress = 0.372133 -RE_008 = 1.6099628666E-02 + progress = 0.137096 -RE_009 = 1.0889799312E-02 + progress = 0.323599 -RE_010 = 3.2571071307E-03 + progress = 0.700903 -RE_011 = 2.8027409617E-03 + progress = 0.139500 -RE_012 = 2.3122889967E-03 + progress = 0.174990 -RE_013 = 1.8190003160E-03 + progress = 0.213333 -RE_014 = 5.5788972043E-04 + progress = 0.693299 -RE_015 = 1.9797861190E-04 + progress = 0.645129 -RE_016 = 8.7474876814E-05 + progress = 0.558160 -RE_017 = 6.6736594436E-05 + progress = 0.237077 -RE_018 = 4.1071912344E-05 + progress = 0.384567 -RE_019 = 1.5260214489E-05 + progress = 0.628451 -RE_020 = 8.3865285255E-06 + progress = 0.450432 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 20 -Total number of matrix-vector products: 21 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0235 ---Everything below is processor times-- -Total time: 0.0231 - Initialization time: 0.0147 - init interaction: 0.0000 - init Dmatrix: 0.0020 - FFT setup: 0.0120 - make particle: 0.0001 - Internal fields: 0.0077 - one solution: 0.0077 - matvec products: 0.0068 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.36/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.36/CrossSec-Y deleted file mode 100644 index d36d9ec1..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.36/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.531120479e-25 -Qext = 1.941096697e-29 -Cabs = 3.218221777e-25 -Qabs = 1.769092757e-29 -Cenh = 3.5311204785E-25 -Crad = 3.1289870203E-26 - -EELS and Cathodoluminescence - -Peels = 5.8319105169E-04 -Pcl = 5.1677569264E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.36/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.36/log deleted file mode 100644 index 624ed4c3..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.36/log +++ /dev/null @@ -1,85 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.36 -grid 8 -lambda 284.36742757709 -m 1.41 1.26 ' -lambda: 284.3674276 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 1.41+1.26i -Dipoles/lambda: 15.1663 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.681348594 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:957.3468669+912.2846074i -x_0 = E_inc -RE_000 = 6.1194820041E-01 -RE_001 = 5.9094637105E-01 + progress = 0.034320 -RE_002 = 2.7198664003E-01 + progress = 0.539744 -RE_003 = 2.0954933333E-01 + progress = 0.229560 -RE_004 = 1.5932829998E-01 + progress = 0.239662 -RE_005 = 8.5222503776E-02 + progress = 0.465114 -RE_006 = 4.3617200876E-02 + progress = 0.488196 -RE_007 = 2.8546560479E-02 + progress = 0.345521 -RE_008 = 2.6784165047E-02 + progress = 0.061738 -RE_009 = 1.7257455391E-02 + progress = 0.355684 -RE_010 = 5.9747717165E-03 + progress = 0.653786 -RE_011 = 5.3981504754E-03 + progress = 0.096509 -RE_012 = 5.8799326496E-03 - progress =-0.089249 -RE_013 = 3.9813471462E-03 + progress = 0.322892 -RE_014 = 1.2837567350E-03 + progress = 0.677557 -RE_015 = 5.2001043649E-04 + progress = 0.594931 -RE_016 = 2.6464904739E-04 + progress = 0.491070 -RE_017 = 1.9664240257E-04 + progress = 0.256969 -RE_018 = 1.2147508239E-04 + progress = 0.382254 -RE_019 = 4.5270198642E-05 + progress = 0.627329 -RE_020 = 2.6613798799E-05 + progress = 0.412112 -RE_021 = 1.0652066404E-05 + progress = 0.599754 -RE_022 = 6.3122768245E-06 + progress = 0.407413 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 22 -Total number of matrix-vector products: 23 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0242 ---Everything below is processor times-- -Total time: 0.0236 - Initialization time: 0.0143 - init interaction: 0.0000 - init Dmatrix: 0.0021 - FFT setup: 0.0116 - make particle: 0.0001 - Internal fields: 0.0086 - one solution: 0.0086 - matvec products: 0.0077 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.49/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.49/CrossSec-Y deleted file mode 100644 index d2c52ff4..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.49/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.481606966e-25 -Qext = 1.913878562e-29 -Cabs = 3.169020667e-25 -Qabs = 1.742046353e-29 -Cenh = 3.4816069664E-25 -Crad = 3.1258629936E-26 - -EELS and Cathodoluminescence - -Peels = 5.5836502506E-04 -Pcl = 5.0131234962E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.49/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.49/log deleted file mode 100644 index ddbfc23d..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.49/log +++ /dev/null @@ -1,87 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.49 -grid 8 -lambda 276.1340722129426 -m 1.41 1.33 ' -lambda: 276.1340722 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 1.41+1.33i -Dipoles/lambda: 14.7272 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.731480548 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:1022.023001+932.3306512i -x_0 = E_inc -RE_000 = 6.4626343689E-01 -RE_001 = 6.4588307321E-01 + progress = 0.000589 -RE_002 = 3.1354277273E-01 + progress = 0.514552 -RE_003 = 2.4138163826E-01 + progress = 0.230148 -RE_004 = 1.9194743536E-01 + progress = 0.204797 -RE_005 = 1.0636089547E-01 + progress = 0.445885 -RE_006 = 5.6629569023E-02 + progress = 0.467572 -RE_007 = 3.7982293354E-02 + progress = 0.329285 -RE_008 = 3.7879931016E-02 + progress = 0.002695 -RE_009 = 2.2640256004E-02 + progress = 0.402315 -RE_010 = 9.0687799991E-03 + progress = 0.599440 -RE_011 = 8.4797980542E-03 + progress = 0.064946 -RE_012 = 9.0073956830E-03 - progress =-0.062218 -RE_013 = 5.7469551251E-03 + progress = 0.361974 -RE_014 = 2.2846113516E-03 + progress = 0.602466 -RE_015 = 1.1107828326E-03 + progress = 0.513798 -RE_016 = 6.1051749715E-04 + progress = 0.450372 -RE_017 = 3.9000519452E-04 + progress = 0.361189 -RE_018 = 2.4761538214E-04 + progress = 0.365097 -RE_019 = 9.3150943341E-05 + progress = 0.623808 -RE_020 = 5.8030767245E-05 + progress = 0.377024 -RE_021 = 2.9024524791E-05 + progress = 0.499842 -RE_022 = 2.9200744026E-05 - progress =-0.006071 -RE_023 = 1.1774859040E-05 + progress = 0.596762 -RE_024 = 5.0213761680E-06 + progress = 0.573551 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 24 -Total number of matrix-vector products: 25 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0257 ---Everything below is processor times-- -Total time: 0.0245 - Initialization time: 0.0146 - init interaction: 0.0000 - init Dmatrix: 0.0021 - FFT setup: 0.0119 - make particle: 0.0001 - Internal fields: 0.0092 - one solution: 0.0092 - matvec products: 0.0084 - incident beam: 0.0003 - init solver: 0.0004 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.61/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.61/CrossSec-Y deleted file mode 100644 index 4c74471e..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.61/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.44675774e-25 -Qext = 1.89472155e-29 -Cabs = 3.143680644e-25 -Qabs = 1.728116657e-29 -Cenh = 3.4467577402E-25 -Crad = 3.0307709639E-26 - -EELS and Cathodoluminescence - -Peels = 5.3838709268E-04 -Pcl = 4.7340953176E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.61/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.61/log deleted file mode 100644 index 385a3492..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.61/log +++ /dev/null @@ -1,87 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.61 -grid 8 -lambda 268.9462004850569 -m 1.38 1.37 ' -lambda: 268.9462005 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 1.38+1.37i -Dipoles/lambda: 14.3438 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.777756197 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:1053.697189+969.7372677i -x_0 = E_inc -RE_000 = 6.7450471587E-01 -RE_001 = 6.9435303152E-01 - progress =-0.029427 -RE_002 = 3.5008579179E-01 + progress = 0.495810 -RE_003 = 2.6688600121E-01 + progress = 0.237655 -RE_004 = 2.1947135686E-01 + progress = 0.177659 -RE_005 = 1.2362982175E-01 + progress = 0.436693 -RE_006 = 6.6642612640E-02 + progress = 0.460950 -RE_007 = 4.5226626180E-02 + progress = 0.321356 -RE_008 = 4.6970328080E-02 - progress =-0.038555 -RE_009 = 2.6158934735E-02 + progress = 0.443075 -RE_010 = 1.2092531167E-02 + progress = 0.537728 -RE_011 = 1.1772330431E-02 + progress = 0.026479 -RE_012 = 1.1285279499E-02 + progress = 0.041373 -RE_013 = 6.8202078750E-03 + progress = 0.395655 -RE_014 = 3.2838109625E-03 + progress = 0.518517 -RE_015 = 1.9221228152E-03 + progress = 0.414667 -RE_016 = 1.0879180684E-03 + progress = 0.434002 -RE_017 = 5.8448603078E-04 + progress = 0.462748 -RE_018 = 3.8850393600E-04 + progress = 0.335307 -RE_019 = 1.4710672856E-04 + progress = 0.621351 -RE_020 = 9.6833829760E-05 + progress = 0.341744 -RE_021 = 7.0198086705E-05 + progress = 0.275067 -RE_022 = 6.2578045274E-05 + progress = 0.108551 -RE_023 = 1.9764004216E-05 + progress = 0.684170 -RE_024 = 9.4230122031E-06 + progress = 0.523224 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 24 -Total number of matrix-vector products: 25 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0268 ---Everything below is processor times-- -Total time: 0.0260 - Initialization time: 0.0144 - init interaction: 0.0000 - init Dmatrix: 0.0021 - FFT setup: 0.0116 - make particle: 0.0001 - Internal fields: 0.0110 - one solution: 0.0110 - matvec products: 0.0095 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.74/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.74/CrossSec-Y deleted file mode 100644 index 8d00b264..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.74/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.374827862e-25 -Qext = 1.855180886e-29 -Cabs = 3.087804139e-25 -Qabs = 1.697400713e-29 -Cenh = 3.3748278622E-25 -Crad = 2.8702372325E-26 - -EELS and Cathodoluminescence - -Peels = 5.1269382846E-04 -Pcl = 4.3603791821E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.74/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.74/log deleted file mode 100644 index ea8ee282..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.74/log +++ /dev/null @@ -1,89 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.74 -grid 8 -lambda 261.57003886837816 -m 1.35 1.39 ' -lambda: 261.5700389 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 1.35+1.39i -Dipoles/lambda: 13.9504 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.827888151 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:1068.277746+1003.363357i -x_0 = E_inc -RE_000 = 6.9615160797E-01 -RE_001 = 7.3778151404E-01 - progress =-0.059800 -RE_002 = 3.8288717989E-01 + progress = 0.481029 -RE_003 = 2.8798148397E-01 + progress = 0.247869 -RE_004 = 2.4295803388E-01 + progress = 0.156341 -RE_005 = 1.3931471388E-01 + progress = 0.426589 -RE_006 = 7.4061601576E-02 + progress = 0.468386 -RE_007 = 5.0403064862E-02 + progress = 0.319444 -RE_008 = 5.3706047959E-02 - progress =-0.065531 -RE_009 = 2.8814653977E-02 + progress = 0.463475 -RE_010 = 1.6276427897E-02 + progress = 0.435134 -RE_011 = 1.7074709215E-02 - progress =-0.049045 -RE_012 = 1.4011793228E-02 + progress = 0.179383 -RE_013 = 7.8042303212E-03 + progress = 0.443024 -RE_014 = 4.3092900533E-03 + progress = 0.447826 -RE_015 = 2.8026902216E-03 + progress = 0.349617 -RE_016 = 1.5774550859E-03 + progress = 0.437164 -RE_017 = 7.7964171496E-04 + progress = 0.505760 -RE_018 = 5.1923001189E-04 + progress = 0.334015 -RE_019 = 2.1032404793E-04 + progress = 0.594931 -RE_020 = 1.4321011319E-04 + progress = 0.319098 -RE_021 = 1.4144900784E-04 + progress = 0.012297 -RE_022 = 7.7171845490E-05 + progress = 0.454419 -RE_023 = 2.6616222251E-05 + progress = 0.655104 -RE_024 = 1.3909868860E-05 + progress = 0.477391 -RE_025 = 1.3207468042E-05 + progress = 0.050497 -RE_026 = 6.3021009497E-06 + progress = 0.522838 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 26 -Total number of matrix-vector products: 27 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0257 ---Everything below is processor times-- -Total time: 0.0254 - Initialization time: 0.0144 - init interaction: 0.0000 - init Dmatrix: 0.0020 - FFT setup: 0.0117 - make particle: 0.0001 - Internal fields: 0.0103 - one solution: 0.0103 - matvec products: 0.0094 - incident beam: 0.0003 - init solver: 0.0004 - one iteration: 0.0004 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.86/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.86/CrossSec-Y deleted file mode 100644 index 4ec3e375..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.86/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.276598443e-25 -Qext = 1.801183068e-29 -Cabs = 3.00765921e-25 -Qabs = 1.653344143e-29 -Cenh = 3.2765984426E-25 -Crad = 2.6893923247E-26 - -EELS and Cathodoluminescence - -Peels = 4.8548046208E-04 -Pcl = 3.9847648450E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.86/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.86/log deleted file mode 100644 index 12649bec..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.86/log +++ /dev/null @@ -1,89 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.86 -grid 8 -lambda 255.11151939014658 -m 1.33 1.39 ' -lambda: 255.1115194 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 1.33+1.39i -Dipoles/lambda: 13.6059 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.8741638 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:1064.917302+1024.108709i -x_0 = E_inc -RE_000 = 7.0696797712E-01 -RE_001 = 7.6797713084E-01 - progress =-0.086297 -RE_002 = 4.0510380236E-01 + progress = 0.472505 -RE_003 = 3.0069679541E-01 + progress = 0.257729 -RE_004 = 2.5684900534E-01 + progress = 0.145821 -RE_005 = 1.5049652346E-01 + progress = 0.414066 -RE_006 = 7.7651495407E-02 + progress = 0.484031 -RE_007 = 5.1913934460E-02 + progress = 0.331450 -RE_008 = 5.5524497134E-02 - progress =-0.069549 -RE_009 = 3.0682633315E-02 + progress = 0.447404 -RE_010 = 2.2781570333E-02 + progress = 0.257509 -RE_011 = 2.4434990797E-02 - progress =-0.072577 -RE_012 = 1.4359153373E-02 + progress = 0.412353 -RE_013 = 8.0381541721E-03 + progress = 0.440207 -RE_014 = 4.8598348024E-03 + progress = 0.395404 -RE_015 = 3.3106194248E-03 + progress = 0.318779 -RE_016 = 1.6975596041E-03 + progress = 0.487238 -RE_017 = 9.1160722958E-04 + progress = 0.462990 -RE_018 = 5.6827881132E-04 + progress = 0.376619 -RE_019 = 2.6501488564E-04 + progress = 0.533653 -RE_020 = 1.7795605624E-04 + progress = 0.328505 -RE_021 = 1.8562520244E-04 - progress =-0.043096 -RE_022 = 7.3026834028E-05 + progress = 0.606590 -RE_023 = 3.0730860988E-05 + progress = 0.579184 -RE_024 = 1.6518389409E-05 + progress = 0.462482 -RE_025 = 1.2250678571E-05 + progress = 0.258361 -RE_026 = 6.5130594303E-06 + progress = 0.468351 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 26 -Total number of matrix-vector products: 27 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0257 ---Everything below is processor times-- -Total time: 0.0255 - Initialization time: 0.0146 - init interaction: 0.0000 - init Dmatrix: 0.0021 - FFT setup: 0.0119 - make particle: 0.0001 - Internal fields: 0.0101 - one solution: 0.0101 - matvec products: 0.0092 - incident beam: 0.0002 - init solver: 0.0004 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.98/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.98/CrossSec-Y deleted file mode 100644 index 71ad72ad..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.98/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.181703927e-25 -Qext = 1.749018484e-29 -Cabs = 2.929477646e-25 -Qabs = 1.610366856e-29 -Cenh = 3.1817039274E-25 -Crad = 2.5222628113E-26 - -EELS and Cathodoluminescence - -Peels = 4.6006079618E-04 -Pcl = 3.6470842782E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.98/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/4.98/log deleted file mode 100644 index 23468996..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/4.98/log +++ /dev/null @@ -1,89 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/4.98 -grid 8 -lambda 248.96425386267316 -m 1.31 1.39 ' -lambda: 248.9642539 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 1.31+1.39i -Dipoles/lambda: 13.2781 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.920439449 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:1061.536594+1045.464i -x_0 = E_inc -RE_000 = 7.1795717732E-01 -RE_001 = 7.9771154299E-01 - progress =-0.111085 -RE_002 = 4.2860612101E-01 + progress = 0.462705 -RE_003 = 3.1422182866E-01 + progress = 0.266875 -RE_004 = 2.6980784831E-01 + progress = 0.141346 -RE_005 = 1.6372584460E-01 + progress = 0.393176 -RE_006 = 8.6262867103E-02 + progress = 0.473126 -RE_007 = 5.3118783718E-02 + progress = 0.384222 -RE_008 = 5.5235598395E-02 - progress =-0.039851 -RE_009 = 3.3047282708E-02 + progress = 0.401703 -RE_010 = 3.0736820188E-02 + progress = 0.069914 -RE_011 = 2.4566525486E-02 + progress = 0.200746 -RE_012 = 1.1863826559E-02 + progress = 0.517073 -RE_013 = 7.5759178744E-03 + progress = 0.361427 -RE_014 = 5.5744666784E-03 + progress = 0.264186 -RE_015 = 4.0437618362E-03 + progress = 0.274592 -RE_016 = 1.8432912419E-03 + progress = 0.544164 -RE_017 = 1.0634701810E-03 + progress = 0.423059 -RE_018 = 6.0770983781E-04 + progress = 0.428560 -RE_019 = 3.4313982382E-04 + progress = 0.435356 -RE_020 = 2.2144668018E-04 + progress = 0.354646 -RE_021 = 2.1433887543E-04 + progress = 0.032097 -RE_022 = 7.1926863229E-05 + progress = 0.664425 -RE_023 = 3.7775180593E-05 + progress = 0.474811 -RE_024 = 1.8425212488E-05 + progress = 0.512240 -RE_025 = 1.2634066623E-05 + progress = 0.314306 -RE_026 = 8.8864658082E-06 + progress = 0.296627 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 26 -Total number of matrix-vector products: 27 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0241 ---Everything below is processor times-- -Total time: 0.0237 - Initialization time: 0.0131 - init interaction: 0.0000 - init Dmatrix: 0.0014 - FFT setup: 0.0113 - make particle: 0.0001 - Internal fields: 0.0098 - one solution: 0.0098 - matvec products: 0.0089 - incident beam: 0.0003 - init solver: 0.0004 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0003 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/5.11/CrossSec-Y b/examples/EELS-sphere/spectrum_with_extrapolation/8/5.11/CrossSec-Y deleted file mode 100644 index 785249f2..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/5.11/CrossSec-Y +++ /dev/null @@ -1,11 +0,0 @@ -Cext = 3.052592526e-25 -Qext = 1.678044493e-29 -Cabs = 2.81894868e-25 -Qabs = 1.549607839e-29 -Cenh = 3.0525925265E-25 -Crad = 2.3364384665E-26 - -EELS and Cathodoluminescence - -Peels = 4.3016269255E-04 -Pcl = 3.2924429089E-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/8/5.11/log b/examples/EELS-sphere/spectrum_with_extrapolation/8/5.11/log deleted file mode 100644 index 91f85f32..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/8/5.11/log +++ /dev/null @@ -1,90 +0,0 @@ -Generated by ADDA v.1.4.0-alpha -command: '../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -dir spectrum_with_extrapolation/8/5.11 -grid 8 -lambda 242.63052529082435 -m 1.3 1.38 ' -lambda: 242.6305253 -shape: sphere; diameter:150 -box dimensions: 8x8x8 -refractive index: 1.3+1.38i -Dipoles/lambda: 12.9403 -Required relative residual norm: 1e-05 -Total number of occupied dipoles: 280 -Volume-equivalent size parameter: 1.970571403 - ----In laboratory reference frame:--- -Incident beam: electron with energy 100 keV in host medium with m_host=1 moving through (100,0,0) -Incident propagation vector: (0,0,-1) -Incident polarization Y(par): (0,1,0) -Incident polarization X(per): (-1,0,0) - -Particle orientation: default - -Calculating no scattering matrices -Polarizability relation: 'Clausius-Mossotti' -Scattering quantities formulae: 'by Draine' -Interaction term prescription: 'as Point dipoles' -FFT algorithm: FFTW3 -Iterative Method: QMR (complex symmetric) -Symmetries: enforced by user (warning!) -Optimization is done for maximum speed -The FFT grid is: 16x16x16 -Memory usage for MatVec matrices: 0.2 MB -Total memory usage: 0.3 MB - -here we go, calc Y - -CoupleConstant:1048.846365+1054.596349i -x_0 = E_inc -RE_000 = 7.2195176419E-01 -RE_001 = 8.1990726796E-01 - progress =-0.135682 -RE_002 = 4.4634360563E-01 + progress = 0.455617 -RE_003 = 3.2346519102E-01 + progress = 0.275300 -RE_004 = 2.7593304350E-01 + progress = 0.146947 -RE_005 = 1.7623295960E-01 + progress = 0.361320 -RE_006 = 1.0687641656E-01 + progress = 0.393550 -RE_007 = 5.6183211629E-02 + progress = 0.474316 -RE_008 = 5.3380731426E-02 + progress = 0.049881 -RE_009 = 3.1828925664E-02 + progress = 0.403738 -RE_010 = 3.1534284769E-02 + progress = 0.009257 -RE_011 = 1.7075279097E-02 + progress = 0.458517 -RE_012 = 1.0217947260E-02 + progress = 0.401594 -RE_013 = 6.8690852225E-03 + progress = 0.327743 -RE_014 = 6.1282849217E-03 + progress = 0.107846 -RE_015 = 4.7294241729E-03 + progress = 0.228263 -RE_016 = 1.9978298428E-03 + progress = 0.577574 -RE_017 = 1.1355138165E-03 + progress = 0.431626 -RE_018 = 6.2782662564E-04 + progress = 0.447099 -RE_019 = 4.1528012640E-04 + progress = 0.338543 -RE_020 = 2.5424789286E-04 + progress = 0.387768 -RE_021 = 2.1622926044E-04 + progress = 0.149534 -RE_022 = 6.9755139388E-05 + progress = 0.677402 -RE_023 = 4.1594973517E-05 + progress = 0.403700 -RE_024 = 1.7949195333E-05 + progress = 0.568477 -RE_025 = 1.2688597268E-05 + progress = 0.293083 -RE_026 = 1.0844912530E-05 + progress = 0.145302 -RE_027 = 7.4874442300E-06 + progress = 0.309589 - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Timing Results -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Total number of iterations: 27 -Total number of matrix-vector products: 28 -Total planes of E field calculation (each 0 points): 0 - -Total wall time: 0.0272 ---Everything below is processor times-- -Total time: 0.0259 - Initialization time: 0.0145 - init interaction: 0.0000 - init Dmatrix: 0.0021 - FFT setup: 0.0118 - make particle: 0.0001 - Internal fields: 0.0106 - one solution: 0.0106 - matvec products: 0.0096 - incident beam: 0.0003 - init solver: 0.0005 - one iteration: 0.0003 - matvec products: 0.0003 - Scattered fields: 0.0000 - Other sc.quantities: 0.0004 -File I/O: 0.0000 -Integration: 0.0000 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/Peels_fit.csv b/examples/EELS-sphere/spectrum_with_extrapolation/Peels_fit.csv deleted file mode 100644 index ca7a64c8..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/Peels_fit.csv +++ /dev/null @@ -1,19 +0,0 @@ -ev,Peels,error -3.0,-0.001297920240482249,0.002166545061043076 -3.12,0.0005944286317010836,0.004077718213090906 -3.25,0.005839982150219879,0.004145678524143307 -3.37,0.0038689411269799737,0.0007063664413595838 -3.5,0.001296901316716939,0.001075418223828829 -3.62,0.004058320436660578,0.0008960102740231307 -3.74,0.0002679187297060731,0.0004067941060550524 -3.87,0.00023578286224167902,8.717696606724304e-05 -3.99,0.00033913919250168367,9.914169817723633e-05 -4.12,0.0004276650485082596,0.00010774249498340676 -4.24,0.00044867457945129904,0.00010725734386355496 -4.36,0.0004364595898011549,0.00010263980679453865 -4.49,0.0004177105648898266,9.780403414615089e-05 -4.61,0.000403724791990268,9.480414974509452e-05 -4.74,0.00038516935083975746,9.123466594045514e-05 -4.86,0.00036493367686529516,8.75056041043171e-05 -4.98,0.0003462505788958006,8.393665020701703e-05 -5.11,0.0003236330011796221,7.955744821366083e-05 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/Peels_fit.pdf 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-size,150 -grid,16 -mh,1 -beam,electron 100 100 0 0 1 -prop,0 0 -1 -eps,5 -sym,enf -scat_matr,none -pol,cm -no_vol_cor, -lambda,413.2806614120375 -m,0.05 2.28 diff --git a/examples/EELS-sphere/spectrum_with_extrapolation/log.txt b/examples/EELS-sphere/spectrum_with_extrapolation/log.txt deleted file mode 100644 index 8643133b..00000000 --- a/examples/EELS-sphere/spectrum_with_extrapolation/log.txt +++ /dev/null @@ -1,6 +0,0 @@ ---- Spectrum with extrapolation: executing simulations -../../src/seq/adda -shape sphere -size 150 -beam electron 100 100 0 0 1 -prop 0 0 -1 -eps 5 -sym enf -scat_matr none -pol cm -no_vol_cor -mp_file: ../refractive_index/Ag_JC.csv -Varying energy from 3.0 to 5.11 eV -Varying grids: [16 13 11 10 8 7 6 5 4] ---- 13.22 seconds diff --git a/src/.DS_Store b/src/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..f3de68fd67b5072e718a0da4f86111aad0b4df1e GIT binary patch literal 6148 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+eclipse.preferences.version=1 +environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/PATH/delimiter=\: +environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/PATH/operation=append +environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/PATH/value=/usr/bin\:/bin\:/usr/sbin\:/sbin\:/usr/local/gfortran/bin +environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/append=true +environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/appendContributed=true From eeede49b836c5dfe92f8f9c673591aab2a507c72 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Tue, 26 Jan 2021 12:44:29 +0700 Subject: [PATCH 47/80] minor changes --- .DS_Store | Bin 10244 -> 10244 bytes examples/.DS_Store | Bin 6148 -> 6148 bytes examples/ADDAWrapper.py | 7 +- examples/EELS-sphere/.DS_Store | Bin 6148 -> 0 bytes .../{EELS-sphere => demo-EELS-sphere}/run.py | 8 +- examples/refractive_index/Ag_Palik_Garcia.csv | 90 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ax.set_xlabel("x$_0$, nm") ax.set_ylabel("y$_0$, nm") plt.colorbar().set_label(label_for_plot(match)) + #plt.axis('off') plt.draw() - plt.pause(0.001) + #plt.pause(0.001) plt.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') print_log(f"Saved {dirname}/{match}_fit.pdf") diff --git a/examples/EELS-sphere/.DS_Store b/examples/EELS-sphere/.DS_Store deleted file mode 100644 index 5008ddfcf53c02e82d7eee2e57c38e5672ef89f6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeH~Jr2S!425mzP>H1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ zLs35+`xjp>T0= 1 #The beam must always blast exactly in the middle between the dipoles, #so start and stop coordinates will be adjusted, covering more area than you entered. 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b/src/.settings/org.eclipse.cdt.core.prefs @@ -5,7 +5,7 @@ doxygen/doxygen_use_pre_tag=false doxygen/doxygen_use_structural_commands=false eclipse.preferences.version=1 environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/PATH/delimiter=\: -environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/PATH/operation=append -environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/PATH/value=/usr/bin\:/bin\:/usr/sbin\:/sbin\:/usr/local/gfortran/bin +environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/PATH/operation=replace +environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/PATH/value=/usr/bin\:/bin\:/usr/sbin\:/sbin\:/opt/homebrew/bin environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/append=true environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/appendContributed=true diff --git a/src/Makefile b/src/Makefile index 1968c29f..c0cb77a0 100644 --- a/src/Makefile +++ b/src/Makefile @@ -173,14 +173,14 @@ override EXTRA_FLAGS += #FFTW3_LIB_PATH := $(FFTWLIB) #FFTW3_INC_PATH := $(HOME)/include #FFTW3_LIB_PATH := $(HOME)/lib -#FFTW3_INC_PATH := "$(abspath ./../lib)" -#FFTW3_LIB_PATH := "$(abspath ./../lib)" +FFTW3_INC_PATH := /opt/homebrew/include +FFTW3_LIB_PATH := /opt/homebrew/lib # --Fortran library path-- # If your environment does not specify search path for Fortran libraries, you may get errors during linking of ADDA. # For instance, this may happen on macOS. Then uncomment the following line and modify the path if needed. # This variable can also be defined in the enviroment or in the command line of make (see explanation above for OPTIONS) -#FORT_LIB_PATH := /usr/local/gfortran/lib +FORT_LIB_PATH := /opt/homebrew/Cellar/gcc/10.2.0_3/lib/gcc/10 #======================================================================================================================= # !!! End of control section. Everything below is not designed to be modified by user. However, advanced users may wish From 3aaf891554dfb835ece68fe69338fe9ea0a29368 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sat, 27 Mar 2021 20:03:03 +0700 Subject: [PATCH 48/80] small improvements --- .DS_Store | Bin 10244 -> 14340 bytes examples/.DS_Store | Bin 6148 -> 8196 bytes examples/ADDAWrapper.py | 90 ++++++++++++----- examples/Readme.txt | 2 +- examples/demo-EELS-nanorod/run.py | 75 +++++++++++++++ examples/demo-EELS-sphere/run.py | 46 +++++---- .../refractive_index/Ag_Palik_Garcia.xlsx | Bin 20278 -> 0 bytes .../refractive_index/Ag_Palik_Garcia01.csv | 41 ++++++++ examples/refractive_index/glass15.csv | 5 + examples/refractive_index/glass2.csv | 91 ++++++++++++++++++ examples/refractive_index/water133.csv | 5 + src/.DS_Store | Bin 8196 -> 8196 bytes src/CalculateE.c | 3 +- src/GenerateB.c | 3 +- src/Makefile | 58 +++++------ src/param.c | 7 +- src/vars.h | 1 - 17 files changed, 344 insertions(+), 83 deletions(-) create mode 100755 examples/demo-EELS-nanorod/run.py delete mode 100644 examples/refractive_index/Ag_Palik_Garcia.xlsx create mode 100644 examples/refractive_index/Ag_Palik_Garcia01.csv create mode 100644 examples/refractive_index/glass15.csv create mode 100644 examples/refractive_index/glass2.csv create mode 100644 examples/refractive_index/water133.csv diff --git a/.DS_Store b/.DS_Store index b11b7e86c292b29fd3c35f849a7419788e72ac94..ad451af95cb828db30c24ec0149035844668f62d 100644 GIT binary patch delta 1367 zcmb`HU2IfE6vxm1?k;<;cWY<6AMJjStl8C-Qt)mmZD}f&eo#w`7P>%r;A6LY(G7RI zyKGy5szrl7Sd}zmkZ6pci4lF!X0ZkpVnU3X5TaO(Hfne<#srNKl@}A^+`XU%HSvK- zX3or+x&OKIn{(#i;K4$Kh|oEnNf2qGD~oDc<`T`LL=o3aB)-@t1`stQs^~MK6y>Nu z2I*9qDMq;#vpdWMc0O3+4g@vFwE2of^|i{D^OtGMpXBj}B$` z>)h@4LE*RgeUhs3wf^-``BQ#vKuwm!EKAACe2tq`FKtlOl%A%FcYH-VhzNeJUkFx$N&NiRQSuKxGeCp}omMHva z&_AV7C#|FH0?a;|ro;3+ouD^pj^3kl^ch{CZ|NtxL_gDI`VDqep&ATs1QEv))MF`{ z(1A7RL_Y?x5kp8~8`8)?$1dbCj{C3|`|vOx!{c}YPvU7D#WB2qSMe6!!KvjqjrZ{} z&f^n&iLdZAF5n`5!LPV1$&y>Dkv!5ZQe4ucRZ^$a%O9y55X8g1clNF8ANaq-_Xn~9 z^*4cKOpVC`A#=>v1%jb)T;(?fLx!3NuTTVjW~;c>hH#4_GgyN*wOtVx!R+&)V4!Zb zx>#i-uBGyQSGY%JAIMCWqaD|S`G<6#J{Qct7tDW$4KivG!L3-1R;&WLu8n;G{chDP$af(S8$ zemHs9Or#}7X`(A_(d1zTN=}}1xPl#W06xq<&w;lHOp4ZTy3Rca~qe~reJL&y~t111?;_ju6};VcdR@aaNru*HhwO+ zH~Iw@ERjE@2d;`*78gxvZ!X{6ZAp`SWAVW5*PLh8T$#xH>qK?o-oHTHyiJ=e)-MV; zEKSY)m7c%9S+m6-ZM-_ROfe7muDOc0yFz?t%;{*Yj0&+Ce#!s(HD|aEX!vAc>JND) BEEfO( delta 373 zcmZoEXbF&DU|?W$DortDU{C-uIe-{M3-C-V6q~3gIoZI3MH0wo5CvjJpg2QPd2vBf zPJR-Qe{%Cgi7NJq4>UKkbFgqQif-mnc)=)QWNM+KU}S1utD{hDVQiwKU}|bH`L3Y( zWP7D8A{J(rItqs7#%PkJlWmj*dCG!|@^bR?(m_^DoFKYcQD6llE*&wPJiJmNp<&@X zk(*~J3o|i0v`v^CAR;sQuR}+}x_p%7~;)fAV>a z3g)|vk2e1i-^U`z473#p6u5zeD<}XqUi{8Hncqa0kzuk4kMiUM6LwAwkP2WZ7);JF RnK=2rqL?st@8EHqGXUFuU8Mj3 diff --git a/examples/.DS_Store b/examples/.DS_Store index 1a2cd32947d51556553e369c7deb189d145da0c3..c20d6f70f174359169e71061a1e583f305aac0b5 100644 GIT binary patch literal 8196 zcmeHM-D(p-82zS=Hc_h)M02@dy^C!UrKO;d#N?vjg}7obsi1ooj7MRyKP$-uU6fy(=#?UMi>WBj*$I_VBI8Z35xTlI9n5HrvVlYL=bxU*y z<~0r!DmpPmC#FYcIznM`bnqDUAX~fk_2K?0%67RKigR#qT~XBaT1ZXz<-i zgICZ`yjlh1)vgwQIa<2Tssw7ae~~oIP-YT1D3%ao!l#oyy~SwY#0Xa*um~Q}?RA zB-h<4x;)vedoJ%5dB=0x@;xW#a>Vp%LzmR~uzWq;)Ej$QdzUv`insJ(I#!dHN?Ne^`_7%kHw*8C z>{CeHq{V!VCZ_Zr;WLvNu}@<=nZVWS#M;!}0ZOmD#%HB%)2v|1^0 z;$b7Le4a+^Q5#+OQr=opHi{f;)I`VOg)NlFBSsry%s}VpA&la{Mor){1$00`*fi`L z?i)4@j787nm&aW&>a>sZZJ;OZco62#39}xHf5J?+n#+pyYyF?sucUY*|0G=4bk*q zuvp116`{eeU%TUSh*;Y~-a!^g^cyIY6cjQX2g-09IQ)kp>K3{RPF~|cAzG0B`-cFt T|3h^VzeMhnX8#ukJ*DX`^hte6em{- zc{84vTqV$;Azoc=ZfdNfU}9LSqfl*OY@(xJYHCqi%gG_GYG~`3kXu<*T~k{(V{)Fb zJmbvCeZnf6yF`o`MJ&uLbrcNEjgfUtz9`Y>xtn2gJkK0v0LYdsJ^%m! diff --git a/examples/ADDAWrapper.py b/examples/ADDAWrapper.py index ea3578f7..71914ebd 100755 --- a/examples/ADDAWrapper.py +++ b/examples/ADDAWrapper.py @@ -4,15 +4,23 @@ from matplotlib.ticker import AutoMinorLocator def label_for_plot(match): - if match[0] == 'P': - return match + ", eV$^{-1}$" - elif match[0] == 'C': + if match[0] == "P": + return match[0] + r"$_{\rm " + match[1:].upper() + "}$" + ", eV$^{-1}$" + elif match[0] == "C": return match + ", nm$^2$" - elif match[0] == 'Q': + elif match[0] == "Q": return match else: return match +def color_for_plot(match): + if match == "Peels": + return "royalblue" + elif match == "Pcl": + return "violet" + else: + return "black" + def print_log(string, dirname=False): print(string) if dirname != False: @@ -63,7 +71,9 @@ def spectrum_execute(aw_parameters,adda_cmdlineargs,dirname): start_time = time.time() shutil.rmtree(dirname, ignore_errors=True) os.makedirs(dirname, exist_ok=True) + print() print_log("--- Spectrum: executing simulations",dirname) + print_log(f"Number of parallel threads: {aw_parameters['parallel_procs']}",dirname) if "lambda" in adda_cmdlineargs: del adda_cmdlineargs["lambda"] cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) @@ -80,6 +90,7 @@ def spectrum_execute(aw_parameters,adda_cmdlineargs,dirname): cmdline_i += f" -dir {dirname}/{i[0]}" cmdline_i += " -lambda %s" % ev_to_nm(i[0],mh) cmdline_i += f" -m {i[1]/mh} {i[2]/mh}" + #cmdline_i += f" -m 1.33 0 {i[1]/mh} {i[2]/mh}" cmdline_i += " > /dev/null" cmdlines.append(cmdline_i) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) @@ -98,16 +109,20 @@ def spectrum_collect(match,dirname): def spectrum_plot(match,dirname): data = np.genfromtxt(f"{dirname}/{match}.csv", delimiter=',')[1:] - plt.ion() + fig = plt.figure(constrained_layout=True) ax = fig.add_subplot(1, 1, 1) - ax.plot(data[:,0], data[:,1], label=label_for_plot(match)) + plt.xlim([min(data[:,0]),max(data[:,0])]) + ax.ticklabel_format(axis="y", style="sci", scilimits=(0,0)) ax.set_xlabel("eV") ax.xaxis.set_minor_locator(AutoMinorLocator()) + ax.yaxis.set_minor_locator(AutoMinorLocator()) ax.grid(which="both", axis="x", linestyle="dotted") + ax.tick_params(bottom=True, top=True, left=True, right=True, which = "both") + ax.tick_params(labelbottom=True, labeltop=False, labelleft=True, labelright=False) + + ax.plot(data[:,0], data[:,1], label=label_for_plot(match), color=color_for_plot(match), linewidth=3) ax.legend() - plt.draw() - plt.pause(0.001) fig.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') print_log(f"Saved {dirname}/{match}.pdf") @@ -116,7 +131,9 @@ def extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): start_time = time.time() shutil.rmtree(dirname, ignore_errors=True) os.makedirs(dirname, exist_ok=True) + print() print_log("--- Extrapolation: executing simulations",dirname) + print_log(f"Number of parallel threads: {aw_parameters['parallel_procs']}",dirname) mp_file = aw_parameters["mp_file"] ev = aw_parameters["ev"] mdata = mp_single_read(mp_file,ev) @@ -133,6 +150,8 @@ def extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): y_max = 4*y_min ys = np.exp(np.linspace(math.log(y_min), math.log(y_max), 9)) grids = np.rint((2*math.pi/lam)*(size/ys)*m_abs).astype(np.int32) + #grids = np.flip([180,152,128,108,90,76,64,54,46]) + #grids = np.flip([90,76,64,54,46,38,32,28,22]) del adda_cmdlineargs["grid"] cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) print_log(f"{cmdline}",dirname) @@ -187,18 +206,23 @@ def extrapolation_plot(match, dirname): plt.ion() fig = plt.figure(constrained_layout=True) ax = fig.add_subplot(1, 1, 1) - ax.plot(data[:,1], data[:,2], label=label_for_plot(match), marker="o", linestyle="none") + ax.plot(data[:,1], data[:,2], label=label_for_plot(match), color=color_for_plot(match), marker="o", linestyle="none") + ax.ticklabel_format(axis="y", style="sci", scilimits=(0,0)) ys_fitted = np.linspace(data[:,1][0],0,100) results_fit = np.genfromtxt(f"{dirname}/{match}_fit.csv",delimiter=',')[1:] a = results_fit[:,0] error = results_fit[:,1] points_fitted = a[0] + a[1]*ys_fitted + a[2]*ys_fitted**2 - ax.plot(ys_fitted, points_fitted, label=label_for_plot(match), color="black") + ax.plot(ys_fitted, points_fitted, label=label_for_plot(match), color="black", linewidth=3) ax.errorbar(0, a[0], yerr=error[0], color="black", linestyle="", marker="s", capsize=3, barsabove=True, label = "Error bar") ax.set_xlabel("y = kd|m|") + ax.xaxis.set_minor_locator(AutoMinorLocator()) + ax.yaxis.set_minor_locator(AutoMinorLocator()) + ax.tick_params(bottom=True, top=True, left=True, right=True, which = "both") + ax.tick_params(labelbottom=True, labeltop=False, labelleft=True, labelright=False) ax.legend() plt.draw() - plt.pause(0.001) + #plt.pause(0.001) plt.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') print_log(f"Saved {dirname}/{match}.pdf") @@ -207,7 +231,9 @@ def spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): start_time = time.time() shutil.rmtree(dirname, ignore_errors=True) os.makedirs(dirname,exist_ok=True) + print() print_log("--- Spectrum with extrapolation: executing simulations",dirname) + print_log(f"Number of parallel threads: {aw_parameters['parallel_procs']}",dirname) mp_file = aw_parameters["mp_file"] ev_min, ev_max = aw_parameters["ev_range"] mdata = mp_range_read(mp_file,ev_min,ev_max) @@ -223,6 +249,7 @@ def spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): y_max = 4*y_min ys = np.exp(np.linspace(math.log(y_min), math.log(y_max), 9)) grids = np.rint((2*math.pi/lam)*(size/ys)*m_abs).astype(np.int32) #using same grids for all ev - they would not change + #grids = np.flip([220,186,156,132,110,92,78,66,56]) adda_cmdlineargs["lambda"] = lam adda_cmdlineargs["m"] = f"{mre} {mim}" with open(f"{dirname}/adda_cmdlineargs.csv", 'w') as file: @@ -280,22 +307,22 @@ def spectrum_with_extrapolation_collect(match, dirname): print(f"Saved to {dirname}/{match}_fit.csv") def spectrum_with_extrapolation_plot(match,dirname): - # #Add exact Mie solution - # miedata = np.genfromtxt(f"Peels_mie.csv",delimiter=',') - # plt.plot(miedata[:,0], miedata[:,1], label="Peels_Mie", marker="o", markersize=3, color="red") - data = np.genfromtxt(f"{dirname}/{match}_fit.csv",delimiter=',')[1:] - plt.ion() + fig = plt.figure(constrained_layout=True) ax = fig.add_subplot(1, 1, 1) - ax.plot(data[:,0], data[:,1], label=label_for_plot(match), color="black") - ax.fill_between(data[:,0], data[:,1]-data[:,2], data[:,1]+data[:,2], label="error bar", color="blue", alpha=0.2) + plt.xlim([min(data[:,0]),max(data[:,0])]) + ax.ticklabel_format(axis="y", style="sci", scilimits=(0,0)) ax.set_xlabel("eV") ax.xaxis.set_minor_locator(AutoMinorLocator()) + ax.yaxis.set_minor_locator(AutoMinorLocator()) ax.grid(which="both", axis="x", linestyle="dotted") + ax.tick_params(bottom=True, top=True, left=True, right=True, which = "both") + ax.tick_params(labelbottom=True, labeltop=False, labelleft=True, labelright=False) + + ax.plot(data[:,0], data[:,1], label=label_for_plot(match), color=color_for_plot(match), linewidth=3) + ax.fill_between(data[:,0], data[:,1]-data[:,2], data[:,1]+data[:,2], label="error bar", color="blue", alpha=0.2) ax.legend() - plt.draw() - #plt.pause(0.001) plt.savefig(f"{dirname}/{match}_fit.pdf", bbox_inches='tight') print_log(f"Saved {dirname}/{match}_fit.pdf") @@ -304,7 +331,9 @@ def scan_execute(aw_parameters,adda_cmdlineargs,dirname): start_time = time.time() shutil.rmtree(dirname, ignore_errors=True) os.makedirs(dirname, exist_ok=True) + print() print_log("--- Scan: executing simulations",dirname) + print_log(f"Number of parallel threads: {aw_parameters['parallel_procs']}",dirname) mp_file = aw_parameters["mp_file"] ev = aw_parameters["ev"] mdata = mp_single_read(mp_file,ev) @@ -327,7 +356,9 @@ def scan_execute(aw_parameters,adda_cmdlineargs,dirname): bottom = math.floor(y_bottom/d + odd) - odd top = math.ceil(y_top/d + odd) - odd x0s = np.linspace(left*d, right*d, round(right - left + 1))[0::step] + x0s = np.around(x0s,8) y0s = np.linspace(bottom*d, top*d, round(top - bottom + 1))[0::step] + y0s = np.around(y0s,8) # print(x0s) # print(y0s) beam_list = adda_cmdlineargs["beam"].split(" ") @@ -366,6 +397,9 @@ def scan_collect(match, dirname): xy = dir_i.split("_") xs.append(float(xy[0])) ys.append(float(xy[1])) + # if dir_i == "7.799999999999999_34.612500000000004" or dir_i == "7.799999999999999_34.6125": + # print(dir_i) + # return values.append(parse_value(f"{dirname}/{dir_i}/CrossSec-Y",match)) with open(f"{dirname}/{match}.csv", 'w') as file: writer = csv.writer(file, delimiter=',') @@ -373,7 +407,7 @@ def scan_collect(match, dirname): writer.writerows(zip(xs,ys,values)) print(f"Saved to {dirname}/{match}.csv") -def scan_plot(match,dirname): +def scan_plot(match, dirname, details=True): with open(f"{dirname}/adda_cmdlineargs.csv") as file: reader = csv.reader(file) adda_cmdlineargs = dict(reader) @@ -399,10 +433,14 @@ def scan_plot(match,dirname): # plt.scatter(x, y, c=z, marker="s") # scatter is the most stable function for visualization, so use this for debugging ax.set_xlabel("x$_0$, nm") ax.set_ylabel("y$_0$, nm") - plt.colorbar().set_label(label_for_plot(match)) - #plt.axis('off') - plt.draw() - #plt.pause(0.001) + + if details == True: + cbar = plt.colorbar() + cbar.set_label(label_for_plot(match)) + cbar.formatter.set_powerlimits((0, 0)) + else: + plt.axis('off') + plt.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') - print_log(f"Saved {dirname}/{match}_fit.pdf") + print_log(f"Saved {dirname}/{match}.pdf") diff --git a/examples/Readme.txt b/examples/Readme.txt index 8281c167..cad62391 100644 --- a/examples/Readme.txt +++ b/examples/Readme.txt @@ -4,5 +4,5 @@ Version 0.4 Script performs batch simulations using ADDA. For more info read the following articles. ADDA: Maxim A. Yurkin, "User Manual for the Discrete Dipole Approximation Code ADDA" -EELS and CL: Kichigin&Yurkin, "Simulating Electron-energy-loss Spectroscopy and Cathodoluminescence with the Discrete Dipole Approximation" +EELS and CL: Kichigin&Yurkin, "Simulating Electron-energy-loss Spectroscopy and Cathodoluminescence in the Discrete Dipole Approximation" Extrapolation: Yurkin et al., "Convergence of the discrete dipole approximation. II. An extrapolation technique to increase the accuracy" diff --git a/examples/demo-EELS-nanorod/run.py b/examples/demo-EELS-nanorod/run.py new file mode 100755 index 00000000..1988a9de --- /dev/null +++ b/examples/demo-EELS-nanorod/run.py @@ -0,0 +1,75 @@ +import sys, os, multiprocessing +if sys.path[1] != os.path.abspath(__file__ + "/../../") : sys.path.insert(1,os.path.abspath(__file__ + "/../../")) #This is to import ADDA Wrapper from parent directory +import ADDAWrapper as aw + +# PythonADDAWrapper parameters +aw_parameters = dict( + #adda_exec = "../../win64/adda.exe", #path to ADDA executable + adda_exec = os.path.abspath(__file__ + "/../../../src/seq/adda"), #path to ADDA executable + parallel_procs = multiprocessing.cpu_count()-1, #number of parallel processes is equal to the number of processor cores minus 1 + + mp_file = os.path.abspath(__file__ + "/../../refractive_index/" + "Au_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im + ev_range = (0.5,3), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] + ev = 1.8, #[eV]. Used in "scan_" and "extrapolation_" functions. + + #Used in "scan_" functions. Beam propagation must be orthogonal to the grid. + #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. + scan_x_range = (-15,15), #[nm], (x_left, x_right) + scan_y_range = (-50,50), #[nm], (y_bottom, y_top) + scan_step = 2 #dipoles per each step, must be an integer >= 1. Set to 1 for the finest resolution. + #The beam must always blast exactly in the middle between the dipoles, + #so start and stop coordinates will be adjusted, covering more area than you entered. Obligatory to use "no_vol_cor" with scan. +) + +# Not an arg yet, soon to be implemented into ADDA +mh = 1.45 #refractive index of the host medium +hd = (92.6-7.8)/7.8 + +# ADDA command line arguments +adda_cmdlineargs = dict( + # Particle + shape = f"capsule {hd}", + size = 7.8, #[nm] + grid = 8, #dipoles per axis + mh = mh, #refractive index of the host medium + orient = "90 90 0", + + # Beam + beam = f"electron 100 10 20 0 {mh}", #Energy[keV] x[nm] y[nm] z[nm] m_host + prop = "0 0 -1", #beam propagation direction vector + + # Precision and performance + eps = 4, #Residual norm + + # Additional options + sym = "enf", #Do not simulate second polarization + scat_matr = "none", #Do not calculate the Mueller matrix + no_vol_cor = "", #Disable volume correction + iter = "qmr2", #Iterative solver + pol = "igt_so", #Polarizability prescription + int = "igt 5", #Interaction term +) + +### Executing commands +if __name__ == '__main__': + + # Execute spectrum + dirname = os.path.abspath(__file__ + "/../" + "spectrum") + aw.spectrum_execute(aw_parameters,adda_cmdlineargs,dirname) + # Collect and plot EELS probabilities + aw.spectrum_collect("Peels",dirname) + aw.spectrum_plot("Peels",dirname) + # Collect and plot CL probabilities + aw.spectrum_collect("Pcl",dirname) + aw.spectrum_plot("Pcl",dirname) + + # Execute scan of particle's cross-section for single energy ev + dirname = dirname = os.path.abspath(__file__ + "/../" + "scan") + aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) + # Collect and map scanned EELS probabilities on particle's cross-section + aw.scan_collect("Peels",dirname) + aw.scan_plot("Peels",dirname) + aw.scan_collect("Pcl",dirname) + aw.scan_plot("Pcl",dirname) + + diff --git a/examples/demo-EELS-sphere/run.py b/examples/demo-EELS-sphere/run.py index e6f478d8..b727036a 100755 --- a/examples/demo-EELS-sphere/run.py +++ b/examples/demo-EELS-sphere/run.py @@ -1,21 +1,22 @@ -import multiprocessing, sys, time -if sys.path[1] != r"../" : sys.path.insert(1,r"../") #This is to import ADDA Wrapper from parent directory +import sys, os, multiprocessing +if sys.path[1] != os.path.abspath(__file__ + "/../../") : sys.path.insert(1,os.path.abspath(__file__ + "/../../")) #This is to import ADDA Wrapper from parent directory import ADDAWrapper as aw # PythonADDAWrapper parameters aw_parameters = dict( #adda_exec = "../../win64/adda.exe", #path to ADDA executable - adda_exec = "../../src/seq/adda", #path to ADDA executable + adda_exec = os.path.abspath(__file__ + "/../../../src/seq/adda"), #path to ADDA executable parallel_procs = multiprocessing.cpu_count()-1, #number of parallel processes is equal to the number of processor cores minus 1 - mp_file = "../refractive_index/Ag_JC.csv", #file with refractive index of the particle, each string contains: ev,mp_re,mp_im - ev_range = (3,5), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] - ev = 3.5, #[eV]. Used in "scan_" and "extrapolation_" functions. + mp_file = os.path.abspath(__file__ + "/../../refractive_index/" + "Ag_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im + ev_range = (2.5,4.5), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] + ev = 3.45, #[eV]. Used in "scan_" and "extrapolation_" functions. - #Used in "scan_" functions. Assuming beam propagation vector = (0,0,whatever). - scan_x_range = (0,90), #[nm], (x_left, x_right) - scan_y_range = (0,90), #[nm], (y_bottom, y_top) - scan_step = 1 #dipoles per each step, must be an integer >= 1 + #Used in "scan_" functions. Beam propagation must be orthogonal to the grid. + #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. + scan_x_range = (0,30), #[nm], (x_left, x_right) + scan_y_range = (0,30), #[nm], (y_bottom, y_top) + scan_step = 2 #dipoles per each step, must be an integer >= 1 #The beam must always blast exactly in the middle between the dipoles, #so start and stop coordinates will be adjusted, covering more area than you entered. Obligatory to use "no_vol_cor" with scan. ) @@ -27,29 +28,34 @@ adda_cmdlineargs = dict( # Particle shape = "sphere", - size = 150, #[nm] - grid = 16, #dipoles per axis + size = 40, #[nm] + grid = 32, #dipoles per axis mh = mh, #refractive index of the host medium # Beam - beam = f"electron 100 100 0 0 {mh}", #Energy[keV] x[nm] y[nm] z[nm] m_host + beam = f"electron 100 60 0 0 {mh}", #Energy[keV] x[nm] y[nm] z[nm] m_host prop = "0 0 -1", #beam propagation direction vector # Precision and performance - eps = 5, #Residual norm + eps = 4, #Residual norm # Additional options sym = "enf", #Do not simulate second polarization scat_matr = "none", #Do not calculate the Mueller matrix - pol = "cm", #Polarizability prescription - no_vol_cor = "" #Disable volume correction + no_vol_cor = "", #Disable volume correction + iter = "qmr2", #Iterative solver + pol = "igt_so", #Polarizability prescription + int = "igt 5", #Interaction term ) ### Executing commands if __name__ == '__main__': + # a = os.path.abspath(__file__ + "/../" + "spectrum") + # print(a) + # Execute spectrum - dirname="spectrum" + dirname = os.path.abspath(__file__ + "/../" + "spectrum") aw.spectrum_execute(aw_parameters,adda_cmdlineargs,dirname) # Collect and plot EELS probabilities aw.spectrum_collect("Peels",dirname) @@ -59,21 +65,21 @@ aw.spectrum_plot("Pcl",dirname) # Execute extrapolation for single energy ev - dirname="extrapolation" + dirname = os.path.abspath(__file__ + "/../" + "extrapolation") aw.extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname) # Collect and plot EELS probabilities for different y~1/grid with extrapolated value in y=0 (with errorbar) aw.extrapolation_collect("Peels",dirname) aw.extrapolation_plot("Peels",dirname) # Execute spectrum with extrapolation at each energy ev - dirname = "spectrum_with_extrapolation" + dirname = os.path.abspath(__file__ + "/../" + "spectrum_with_extrapolation") aw.spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname) # 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pP5Tf){M0`T={-TF+$R;$aY0E!?SKCe5dJA0pa1dse`lZn{{oL_STFzp diff --git a/src/CalculateE.c b/src/CalculateE.c index 034d508e..1398d5b1 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -778,14 +778,13 @@ static void CalcIntegralScatQuantities(const enum incpol which) PrintBoth(CCfile,"Cenh\t= "EFORM"\n",Cenh); PrintBoth(CCfile,"Crad\t= "EFORM"\n",Crad); fprintf(CCfile,"\nEELS and Cathodoluminescence\n\n"); - printf("\nEELS and cathodoluminescence:\n"); + printf("\nEELS and Cathodoluminescence:\n"); Peels = Cenh/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); Peels *= 1e-21; //(nm)^3 -> (cm)^3 Pcl = Crad/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); Pcl *= 1e-21; //(nm)^3 -> (cm)^3 PrintBoth(CCfile,"Peels\t= "EFORM"\n",Peels); PrintBoth(CCfile,"Pcl\t= "EFORM"\n",Pcl); - } if (all_dir) fprintf(CCfile,"\nIntegration\n\n"); if (calc_Csca) { diff --git a/src/GenerateB.c b/src/GenerateB.c index f5b0388b..f659566f 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -222,7 +222,7 @@ void InitBeam(void) e_w_gv = e_w_v*gamma_eps_inv; e_pref = 2*q_electron*e_w_gv/(m_host*m_host*e_v); //printf("e_pref = "CFORM"\n",REIM(e_pref)); - if (IFROOT) beam_descr=dyn_sprintf("electron with energy %g keV in host medium with m_host=%g moving through "GFORM3V"",e_energy,creal(m_host),COMP3V(beam_center_0)); + if (IFROOT) beam_descr=dyn_sprintf("The electron with the %g keV energy moving through "GFORM3V" in the host medium with m_host=%g",e_energy,creal(m_host),COMP3V(beam_center_0)); return; case B_READ: // the safest is to assume cancellation of all symmetries @@ -516,6 +516,7 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light cvMultScal_RVec((-I)*gamma_eps_inv*t4*t7,prop,v2); cvAdd(v1,v2,v3); cvMultScal_cmplx(e_pref,v3,E1+j); //E_1 + //printf("E1\t=\t"CFORM3V"\n",REIM3V(E1+j)); } return; case B_READ: diff --git a/src/Makefile b/src/Makefile index c0cb77a0..0380a433 100644 --- a/src/Makefile +++ b/src/Makefile @@ -142,16 +142,12 @@ VALID_OPTS := DEBUG DEBUGFULL FFT_TEMPERTON PRECISE_TIMING NOT_USE_LOCK ONLY_LOC # overriding definition below. To specify a different version of the compiler, e.g. 'gcc-4.7' instead of 'gcc', use # command 'make CC=gcc-4.7' (analogously for Fortran and C++ compilers). # gnu - tested for multiple versions starting from 3.2.3, but recently only 4.8 and higher -# intel - tested on icc 9.0 - 11.0 +# intel (Intel C++ and Fortran Compilers Classic) - tested for versions starting from 9.0, but recently only on 2021.1 +# intelX (Intel oneAPI C++ Compiler, based on LLVM, and new Fortran compiler) - tested on version 2021.1 # compaq - tested on Compaq C V6.5-303 (dtk) - last tested in 2007 # ibm - tested on xlc 8.0 - last tested in 2008 # hpux - tested on ia64 # other - -# WARNING: Currently intel compiler version 11.0 has problems with CUDA version 3.2 (Nvidia) CL headers. In particular, -# cl_platform.h defines some types with __attribute__(vector...) not checking for support of these attributes (against -# gcc version). Compiling with option '-no-gcc' does not seem to work either. So the only feasible option to use icc -# with ocl seems to manually modify this (system) header or replace them with that from AMD SDK. Hopefully, this will -# be fixed in later versions of CUDA and/or icc. COMPILER := gnu # Additional options for compiler. Flags specified below are appended to the ones specified in the environment or @@ -173,14 +169,14 @@ override EXTRA_FLAGS += #FFTW3_LIB_PATH := $(FFTWLIB) #FFTW3_INC_PATH := $(HOME)/include #FFTW3_LIB_PATH := $(HOME)/lib -FFTW3_INC_PATH := /opt/homebrew/include -FFTW3_LIB_PATH := /opt/homebrew/lib +#FFTW3_INC_PATH := "$(abspath ./../lib)" +#FFTW3_LIB_PATH := "$(abspath ./../lib)" # --Fortran library path-- # If your environment does not specify search path for Fortran libraries, you may get errors during linking of ADDA. # For instance, this may happen on macOS. Then uncomment the following line and modify the path if needed. # This variable can also be defined in the enviroment or in the command line of make (see explanation above for OPTIONS) -FORT_LIB_PATH := /opt/homebrew/Cellar/gcc/10.2.0_3/lib/gcc/10 +#FORT_LIB_PATH := /usr/local/gfortran/lib #======================================================================================================================= # !!! End of control section. Everything below is not designed to be modified by user. However, advanced users may wish @@ -195,8 +191,8 @@ CSOURCE := ADDAmain.c CalculateE.c calculator.c chebyshev.c cmplx.c comm.c cross timing.c vars.c # Fortran files are located in src/fort folder, other files may be added below FSOURCE := d07hre.f d09hre.f d113re.f d132re.f dadhre.f dchhre.f dcuhre.f dfshre.f dinhre.f drlhre.f dtrhre.f \ - propaesplibreintadda.f -F90SOURCE := bessel.f90 + propaesplibreintadda.f +F90SOURCE := # C++ files are located in src/cpp folder, other files may be added below CPPSOURCE := @@ -367,9 +363,12 @@ ifeq ($(COMPILER),gnu) else COPT1 := -O1 endif - COPT2 := -O3 -ffast-math -funroll-loops - CWARN := -Wall -Wextra -Wcast-qual -Wpointer-arith -Wwrite-strings -Wstrict-prototypes \ - -Wstrict-aliasing=1 -Wshadow -Wcast-align -Wnested-externs -Wcomment -Wno-overlength-strings + COPT2 := -Ofast + CWARN := -Wall -Wextra -Wcast-qual -Wpointer-arith -Wwrite-strings -Wstrict-prototypes -Wformat=2 -Wnested-externs \ + -Wstrict-aliasing=1 -Wshadow -Wcast-align -Wcomment -Wno-overlength-strings -Wno-format-nonliteral + # the following may be used to catch doublecomplex -> double implicit conversions (discarding imaginary parts), + # but produces too many false positives. You can invoke it as 'make OPTIONS=DEBUG | grep imaginary' + #CWARN += -Wconversion -Wno-sign-conversion -Wno-float-conversion # gcc versions prior to 4.7.2 are affected by bug http://gcc.gnu.org/bugzilla/show_bug.cgi?id=7263 , which causes # -pedantic flag to generates warnings on every occurence of I (complex i) ifeq "$(shell expr $(GCC_VERSION) \>= 40702)" "1" @@ -386,7 +385,6 @@ ifeq ($(COMPILER),gnu) # Use gfortran if available (GCC 4 and later), otherwise try g77 ifeq ($(shell which gfortran > /dev/null 2>&1 && echo 0),0) CF := gfortran - LDFLAGS += -L/usr/local/gfortran/lib FLIBS += -lgfortran else # This is not expected to work for f90 sources but we keep it for now @@ -401,22 +399,28 @@ ifeq ($(COMPILER),gnu) # routines), so we consider the following combination thorough enough CPPWARN := -Wall -Wextra else ifeq ($(COMPILER),intel) - # This compiler was not tested since 2015. If you happen to use this compiler, please report results to the authors. CC := icc - CSTD := -std=c99 -vec-report0 # the last flag is used to always remove vectorization remarks + CSTD := -std=c99 COPT1 := -O1 - COPT2 := -O3 - CWARN := -Wall -Wcheck -diag-disable 981,1418,1419,1498,1572,2259 - + COPT2 := -Ofast + # remove 2259 to diagnose silent conversion between doublecomplex and double, but it will cause false positives + CWARN := -Wcheck -w3 -diag-disable 1418,1419,1572,2259,2282,11074,11076 CF := ifort - FWARN += -vec-report0 - FLIBS += -lifcore - + #FLIBS := -lifcore CCPP := icpc - CPPWARN := -Wall -Wcheck -diag-disable 279,981,1418,1419 - # it seems that icpc relies on gcc stdc++ library anyway, but icc not always adds it during linking + #CPPLIBS += -lstdc++ + CPPWARN := -Wcheck -w3 -diag-disable 279,1418,1419,11074,11076 +else ifeq ($(COMPILER),intelX) + CC := icx + CSTD := -std=c99 + COPT1 := -O1 + COPT2 := -Ofast + CWARN := -Wall -Wno-implicit-const-int-float-conversion -Wno-misleading-indentation + CF := ifx + CCPP := icpx + CPPWARN := -Wall + # it seems that icpx relies on gcc stdc++ library anyway, but icc not always adds it during linking CPPLIBS += -lstdc++ - # if IPO is used, corresponding flags should be added to linker options: LDFLAGS += ... else ifeq ($(COMPILER),compaq) # This compiler was not tested since 2007. In particular, warning options may not fit exactly the C99 standard, to # which the code was transferred. Its support for 64 bit compilations is also undefined. No C++ compiler is defined. @@ -448,7 +452,7 @@ else ifeq ($(COMPILER),hpux) CSTD := -AC99 COPT1 := +O1 +DD64 COPT2 := +O3 +DD64 - DEPFLAG :+= +Md + DEPFLAG := +Md CWARN := CFLAGS += -DNOT_USE_LOCK else ifeq ($(COMPILER),other) diff --git a/src/param.c b/src/param.c index be934b81..387b7c86 100644 --- a/src/param.c +++ b/src/param.c @@ -112,7 +112,6 @@ bool store_scat_grid; // Store the scattered field for grid of angles bool calc_Cext; // Calculate the extinction cross-section - always do bool calc_Cabs; // Calculate the absorption cross-section - always do bool calc_Csca; // Calculate the scattering cross-section by integration -bool calc_Peels; // Calculate the EELS probability bool calc_vec; // Calculate the unnormalized asymmetry-parameter bool calc_asym; // Calculate the asymmetry-parameter bool calc_mat_force; // Calculate the scattering force by matrix-evaluation @@ -237,8 +236,8 @@ static const struct subopt_struct beam_opt[]={ {"dipole"," ","Field of a unit point dipole placed at x, y, z coordinates (in laboratory reference " "frame). All arguments are in um. Orientation of the dipole is determined by -prop command line option." "Implies '-scat_matr none'. If '-surf' is used, dipole position should be above the surface.",3,B_DIPOLE}, - {"electron"," ","Field of an electron with energy moving along z-axis through " - "point (,,) (in laboratory reference frame) in the host medium with real refractive index " + {"electron"," ","Field of an electron with keV energy moving along z-axis through " + "the point (,,) (in laboratory reference frame) in the host medium with real refractive index " ". Energy argument is in keV, all coordinate arguments are in nm. Propagation direction of " "the beam is determined by -prop command line option.",5,B_ELECTRON}, {"lminus"," [ ]","Simplest approximation of the Gaussian beam. The beam width is obligatory and " @@ -1945,7 +1944,6 @@ void InitVariables(void) calc_Cext=true; calc_Cabs=true; calc_Csca=false; - calc_Peels=false; calc_vec=false; calc_asym=false; calc_mat_force=false; @@ -2069,7 +2067,6 @@ void VariablesInterconnect(void) prop_0[0]=prop_0[1]=0; prop_0[2]=1; } - if (beamtype == B_ELECTRON) calc_Peels = true; // parameter interconnections if (IntRelation==G_SO) { reduced_FFT=false; diff --git a/src/vars.h b/src/vars.h index bbbce4fd..28ad01c3 100644 --- a/src/vars.h +++ b/src/vars.h @@ -45,7 +45,6 @@ extern bool symX,symY,symZ,symR; extern bool prognosis,yzplane,scat_plane,store_mueller,all_dir,scat_grid,phi_integr,sh_granul,reduced_FFT,orient_avg, load_chpoint,beam_asym,anisotropy,save_memory,ipr_required,rectDip; extern double propAlongZ; -extern bool calc_Peels; // 3D vectors extern double prop_0[3],prop[3],incPolX[3],incPolY[3],beam_center[3],box_origin_unif[3]; From f14bc4e88b01e61c62e4680a489c6f0bfdec8f88 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 28 Mar 2021 00:18:06 +0700 Subject: [PATCH 49/80] minor fixes --- .DS_Store | Bin 14340 -> 14340 bytes examples/.DS_Store | Bin 8196 -> 8196 bytes src/Makefile | 8 ++++---- src/somnec.c | 11 ----------- 4 files changed, 4 insertions(+), 15 deletions(-) diff --git a/.DS_Store b/.DS_Store index ad451af95cb828db30c24ec0149035844668f62d..0cb25b34c3219c46e9c482ec0b18e11b02c51ac7 100644 GIT binary patch delta 547 zcmb8tOGp$@6oBFL-%4g^EW{ZTaquyU5G|Y%A5-K=f)7N^cLZix(k!ycM~fazh+?57 zb~jNe?i3|ZM?`IDS&9Y`AwmclMr4L7H%fGa0^Ql!p4I=I)9P>a56^~KQqnVy#k$=o z`hD0{t1UFDth}Pqc1|CTaOgfqowg=~M^*W1uh*CQZe6j^O-bmN<@*Mg|^El1(vZ zDd9XdT%wlCT%&;|nz>1UHrlz*10M5~=k(A^WFv?5jm}h}^Eb^HZzVL%}ezL)q z+OH0%5EZH7RJ?MjRF$T@Do>TDN>!yjj(h_Uos*lFZ!6d%fKH6?>GhQc(7<^mT@`=9c9{M?|CJKQz(_h_MmP9D)kw-I<|40`D& zaezUFc)>UmOftnZubANtv&Q5DpIGHPYr$VfHm#Oa_lbXpKch3_$98@~R`8VTt^GGo Ctb`x{ delta 775 zcmb8tOGs2v7zgn4zZ%`k!8~_HM;)(ZS!!xEnvM_5$M~ulYfQ&Si?mU%bZOGT@sSlt z;VP@mfs!K37SRJD(2SzmM5GjvHbsPm5VWZlz1#%Sact2hqO&=iKi|iJ-}epqhx|9E zRXHoyo{^ZDmCI+;eHx9hdg>b*n|8M_)*H}kb)UD#=+n!+J$itDPVTTb8Esvib;cpR zg_-&cz2EKcF}gYf4SIJ#+=_BzRgAV~ecI;i{H=~kmpd5AR1>8f<{hBiZMIcYPe61t zudD=3DvM0dpwzS9=xk>JWjV2BQfs}>+p7CmyCR2*a_rRF*th%zbNvnrqA7o3<{0KJ zQ3*;?iH(E~A4|0i+K7WVNi*@20WwU^kWn&0Zjnjyh&&^&$UON#zL2lv8(APf5snB% zf0k90Ul!pvv`3yyu~}r<0HP~2Non*QYDjQmXf6u$tLAX4yj72;RVr7VXswf+wOE# z|HXdwKkRvq#SqA&mW_`Fpl6T260SS4-4%j>k*v8d0fC{T)|abvtS$( un8a<|5&RGF6ff}x@5dKo7L=8FS$Sf+?fkh~&WqPh{JHI=82 diff --git a/src/Makefile b/src/Makefile index 0380a433..cf2b8874 100644 --- a/src/Makefile +++ b/src/Makefile @@ -169,14 +169,14 @@ override EXTRA_FLAGS += #FFTW3_LIB_PATH := $(FFTWLIB) #FFTW3_INC_PATH := $(HOME)/include #FFTW3_LIB_PATH := $(HOME)/lib -#FFTW3_INC_PATH := "$(abspath ./../lib)" -#FFTW3_LIB_PATH := "$(abspath ./../lib)" +FFTW3_INC_PATH := "/opt/homebrew/include" +FFTW3_LIB_PATH := "/opt/homebrew/lib" # --Fortran library path-- # If your environment does not specify search path for Fortran libraries, you may get errors during linking of ADDA. # For instance, this may happen on macOS. Then uncomment the following line and modify the path if needed. # This variable can also be defined in the enviroment or in the command line of make (see explanation above for OPTIONS) -#FORT_LIB_PATH := /usr/local/gfortran/lib +FORT_LIB_PATH := /usr/local/gfortran/lib #======================================================================================================================= # !!! End of control section. Everything below is not designed to be modified by user. However, advanced users may wish @@ -192,7 +192,7 @@ CSOURCE := ADDAmain.c CalculateE.c calculator.c chebyshev.c cmplx.c comm.c cross # Fortran files are located in src/fort folder, other files may be added below FSOURCE := d07hre.f d09hre.f d113re.f d132re.f dadhre.f dchhre.f dcuhre.f dfshre.f dinhre.f drlhre.f dtrhre.f \ propaesplibreintadda.f -F90SOURCE := +F90SOURCE := bessel.f90 # C++ files are located in src/cpp folder, other files may be added below CPPSOURCE := diff --git a/src/somnec.c b/src/somnec.c index 3301f2fe..27cb67b5 100644 --- a/src/somnec.c +++ b/src/somnec.c @@ -103,17 +103,6 @@ static complex double ct1, ct2, ct3, ck1, ck1sq, cksm; /* common /cntour/ */ static complex double a, b; -/*-----------------------------------------------------------------------*/ - -// a single function from cmplx.h not to include the whole file -static inline double cAbs2(const complex double z) -// square of absolute value of complex number; |z|^2 -{ - return creal(z)*creal(z) + cimag(z)*cimag(z); -} - -/*-----------------------------------------------------------------------*/ - void som_init(complex double epscf) { complex double erv, ezv; From e6f794961f635a2c2f731d74eb674d1c555ffbb9 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 28 Mar 2021 02:48:46 +0700 Subject: [PATCH 50/80] minor fixes --- .DS_Store | Bin 14340 -> 14340 bytes examples/.DS_Store | Bin 8196 -> 10244 bytes examples/ADDAWrapper.py | 47 +++++----- .../__pycache__/ADDAWrapper.cpython-38.pyc | Bin 0 -> 16005 bytes examples/demo-EELS-nanorod copy/run.py | 74 +++++++++++++++ examples/demo-EELS-nanorod/run.py | 11 ++- examples/demo-EELS-sphere copy/run.py | 85 ++++++++++++++++++ examples/demo-EELS-sphere/run.py | 12 +-- src/GenerateB.c | 23 +++-- src/param.c | 9 +- 10 files changed, 206 insertions(+), 55 deletions(-) create mode 100644 examples/__pycache__/ADDAWrapper.cpython-38.pyc create mode 100755 examples/demo-EELS-nanorod copy/run.py create mode 100755 examples/demo-EELS-sphere copy/run.py diff --git a/.DS_Store b/.DS_Store index 0cb25b34c3219c46e9c482ec0b18e11b02c51ac7..bc32548f466ea0e076d81eb3e1d8c5a61b7a6586 100644 GIT binary patch delta 739 zcmb8sO-NKx6bJD0e;T~U#k@1q%;?OEJ}fo08c8js)W*zmtT7!wTBMHpgh!JOzH!Wo zq;Qqh=0QafW{cMyG zRhHrkG&D9f?``G0&(P|$P%xrLwQa$OW|&_xyNa6ij-Kv%{gBqmtx;X;_lF~TPq)#i z^%|lo%FV@2b;atO^##RSyxV>Lcq+G888czq1!nqfo*EV~#551eO5AGUskwQK1@`OR zo!n3s5>GyJHH3ogT8MWla-ylQh`E}g3oE$qPgr7S=2M#~8DX<+iK=9jdnobD(QL<{ zhrCoxEfl5!8m2QeLSuBB#%Y3{(`%ZckMxzk(RZ4qUr0s@Qo&(?3t3o$9OR+^<=6@@ ze5geo>Jh*`w4)Omy3m6@^y44~a2zLa5~pw)XK@LmxQrXPhx>To!9zU83ryi9rtuE% zF@sO|fuER_WXU2~C7YBfWl0{XSn^6$Qmt8HuNL@f)sCIjzM8+_FZ&0+S?JJ(@`z(C zXRBnP#}~!Z(p_#fi<#37cNNQ5Hz-1$CnaK*r*2eaj)hMN+pLHi@Z`ALm7Z40mNHJ_ zB8mA5wNmC!WG>4Y<^RP!NmKMjaDNuub4Y>=Czc}{>#zx>C= z!N|(986&n1!|cknH-$r2I~&72m#wmQB;BrVOy20CQEzob&BfmGe}@bylw;zPI%$yKMYPEo)+Fw&^sryd>qa-hEq)OxaMOcb7L2-ya zC4|1*{1lg@octu9dXA%|HoR-t4?Dv2A{k$hfo!}1Pz8qZn>~dBm>5NY4i=qUFT#z@ z(Qrv5lTjV6e-CIfTp2I2J6$F#iilu0Urt0EA%SEzs;eD9u7;b9aBDKsL8>*NE znL$c`@xl!xTtRWOvG6_F_~d< ZJkL~~bfC1}e=uN}oFJ{bd5h#VCIFmfAf^BS diff --git a/examples/ADDAWrapper.py b/examples/ADDAWrapper.py index 71914ebd..3855374a 100755 --- a/examples/ADDAWrapper.py +++ b/examples/ADDAWrapper.py @@ -44,12 +44,11 @@ def mp_single_read(mp_file,ev): def cmdline_construct(aw_parameters,adda_cmdlineargs): cmdline = aw_parameters["adda_exec"] for arg in adda_cmdlineargs: - if arg != "mh": - cmdline += f" -{arg} {adda_cmdlineargs[arg]}" + cmdline += f" -{arg} {adda_cmdlineargs[arg]}" return cmdline -def ev_to_nm(ev,mh): - return 1239.8419842361123824 / (ev * mh) +def ev_to_nm(ev): + return 1239.8419842361123824 / ev def parse_value(file,match): with open(file, "r") as file: @@ -79,7 +78,6 @@ def spectrum_execute(aw_parameters,adda_cmdlineargs,dirname): cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) mp_file = aw_parameters["mp_file"] ev_min, ev_max = aw_parameters["ev_range"] - mh = adda_cmdlineargs["mh"] mdata = mp_range_read(mp_file,ev_min,ev_max) print_log(f"{cmdline}",dirname) print_log(f"mp_file: {mp_file}",dirname) @@ -87,10 +85,10 @@ def spectrum_execute(aw_parameters,adda_cmdlineargs,dirname): cmdlines = [] for i in mdata: cmdline_i = cmdline - cmdline_i += f" -dir {dirname}/{i[0]}" - cmdline_i += " -lambda %s" % ev_to_nm(i[0],mh) - cmdline_i += f" -m {i[1]/mh} {i[2]/mh}" - #cmdline_i += f" -m 1.33 0 {i[1]/mh} {i[2]/mh}" + cmdline_i += f" -dir '{dirname}/{i[0]}'" + cmdline_i += " -lambda %s" % ev_to_nm(i[0]) + cmdline_i += f" -m {i[1]} {i[2]}" + #cmdline_i += f" -m 1.33 0 {i[1]} {i[2]}" cmdline_i += " > /dev/null" cmdlines.append(cmdline_i) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) @@ -137,11 +135,10 @@ def extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): mp_file = aw_parameters["mp_file"] ev = aw_parameters["ev"] mdata = mp_single_read(mp_file,ev) - mh = adda_cmdlineargs["mh"] - lam = ev_to_nm(ev,mh) + lam = ev_to_nm(ev) adda_cmdlineargs["lambda"] = lam - mre = mdata[1]/mh - mim = mdata[2]/mh + mre = mdata[1] + mim = mdata[2] adda_cmdlineargs["m"] = f"{mre} {mim}" m_abs = math.sqrt(mre**2 + mim**2) size = adda_cmdlineargs["size"] @@ -163,7 +160,7 @@ def extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): cmdlines = [] for i in grids: cmdline_i = cmdline - cmdline_i += f" -dir {dirname}/{i}" + cmdline_i += f" -dir '{dirname}/{i}'" cmdline_i += f" -grid {i}" cmdline_i += " > /dev/null" cmdlines.append(cmdline_i) @@ -237,13 +234,12 @@ def spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): mp_file = aw_parameters["mp_file"] ev_min, ev_max = aw_parameters["ev_range"] mdata = mp_range_read(mp_file,ev_min,ev_max) - mh = adda_cmdlineargs["mh"] size = adda_cmdlineargs["size"] grid = adda_cmdlineargs["grid"] ev = float(mdata[0][0]) - lam = ev_to_nm(ev,mh) - mre = float(mdata[0][1])/mh - mim = float(mdata[0][2])/mh + lam = ev_to_nm(ev) + mre = float(mdata[0][1]) + mim = float(mdata[0][2]) m_abs = math.sqrt(mre**2 + mim**2) y_min = (2*math.pi/lam)*(size/grid)*m_abs #y = k*d*|m| y_max = 4*y_min @@ -269,10 +265,10 @@ def spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): os.mkdir(f"{dirname}/{grid_i}") for mdata_j in mdata: cmdline_i = cmdline - cmdline_i += f" -dir {dirname}/{grid_i}/{mdata_j[0]}" + cmdline_i += f" -dir '{dirname}/{grid_i}/{mdata_j[0]}'" cmdline_i += f" -grid {grid_i}" - cmdline_i += " -lambda %s" % ev_to_nm(mdata_j[0],mh) - cmdline_i += f" -m {mdata_j[1]/mh} {mdata_j[2]/mh}" + cmdline_i += " -lambda %s" % ev_to_nm(mdata_j[0]) + cmdline_i += f" -m {mdata_j[1]} {mdata_j[2]}" cmdline_i += " > /dev/null" cmdlines.append(cmdline_i) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) @@ -337,10 +333,9 @@ def scan_execute(aw_parameters,adda_cmdlineargs,dirname): mp_file = aw_parameters["mp_file"] ev = aw_parameters["ev"] mdata = mp_single_read(mp_file,ev) - mh = adda_cmdlineargs["mh"] - mre = mdata[1]/mh - mim = mdata[2]/mh - adda_cmdlineargs["lambda"] = ev_to_nm(ev,mh) + mre = mdata[1] + mim = mdata[2] + adda_cmdlineargs["lambda"] = ev_to_nm(ev) adda_cmdlineargs["m"] = f"{mre} {mim}" size = adda_cmdlineargs["size"] grid = adda_cmdlineargs["grid"] @@ -379,7 +374,7 @@ def scan_execute(aw_parameters,adda_cmdlineargs,dirname): for x0_i in x0s: for y0_i in y0s: cmdline_i = cmdline - 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Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] + ev = 1.8, #[eV]. Used in "scan_" and "extrapolation_" functions. + + #Used in "scan_" functions. Beam propagation must be orthogonal to the grid. + #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. + scan_x_range = (-15,15), #[nm], (x_left, x_right) + scan_y_range = (-50,50), #[nm], (y_bottom, y_top) + scan_step = 4 #dipoles per each step, must be an integer >= 1. Set to 1 for the finest resolution. + #The beam must always blast exactly in the middle between the dipoles, + #so start and stop coordinates will be adjusted, covering more area than you entered. Obligatory to use "no_vol_cor" with scan. +) + +# Not an arg yet, soon to be implemented into ADDA +hd = (92.6-7.8)/7.8 + +# ADDA command line arguments +adda_cmdlineargs = dict( + # Particle + shape = f"capsule {hd}", + size = 7.8, #[nm] + grid = 8, #dipoles per x-axis size of the particle + mhost = "1.45 0", #refractive index of the host medium + orient = "90 90 0", #rotating the particle + + # Beam + beam = "electron 100 10 20 0", #Energy[keV] x[nm] y[nm] z[nm] m_host + prop = "0 0 -1", #beam propagation direction vector + + # Precision and performance + eps = 4, #Residual norm + + # Additional options + sym = "enf", #Do not simulate second polarization + scat_matr = "none", #Do not calculate the Mueller matrix + no_vol_cor = "", #Disable volume correction + iter = "qmr2", #Iterative solver + pol = "igt_so", #Polarizability prescription + int = "igt 5", #Interaction term +) + +### Executing commands +if __name__ == '__main__': + + # Execute spectrum + dirname = os.path.abspath(__file__ + "/../" + "spectrum") + aw.spectrum_execute(aw_parameters,adda_cmdlineargs,dirname) + # Collect and plot EELS probabilities + aw.spectrum_collect("Peels",dirname) + aw.spectrum_plot("Peels",dirname) + # Collect and plot CL probabilities + aw.spectrum_collect("Pcl",dirname) + aw.spectrum_plot("Pcl",dirname) + + # Execute scan of particle's cross-section for single energy ev + dirname = dirname = os.path.abspath(__file__ + "/../" + "scan") + aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) + # Collect and map scanned EELS probabilities on particle's cross-section + aw.scan_collect("Peels",dirname) + aw.scan_plot("Peels",dirname) + aw.scan_collect("Pcl",dirname) + aw.scan_plot("Pcl",dirname) + + diff --git a/examples/demo-EELS-nanorod/run.py b/examples/demo-EELS-nanorod/run.py index 1988a9de..2870270a 100755 --- a/examples/demo-EELS-nanorod/run.py +++ b/examples/demo-EELS-nanorod/run.py @@ -16,13 +16,12 @@ #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. scan_x_range = (-15,15), #[nm], (x_left, x_right) scan_y_range = (-50,50), #[nm], (y_bottom, y_top) - scan_step = 2 #dipoles per each step, must be an integer >= 1. Set to 1 for the finest resolution. + scan_step = 4 #dipoles per each step, must be an integer >= 1. Set to 1 for the finest resolution. #The beam must always blast exactly in the middle between the dipoles, #so start and stop coordinates will be adjusted, covering more area than you entered. Obligatory to use "no_vol_cor" with scan. ) # Not an arg yet, soon to be implemented into ADDA -mh = 1.45 #refractive index of the host medium hd = (92.6-7.8)/7.8 # ADDA command line arguments @@ -30,12 +29,12 @@ # Particle shape = f"capsule {hd}", size = 7.8, #[nm] - grid = 8, #dipoles per axis - mh = mh, #refractive index of the host medium - orient = "90 90 0", + grid = 8, #dipoles per x-axis size of the particle + mhost = "1.45 0", #refractive index of the host medium + orient = "90 90 0", #rotating the particle # Beam - beam = f"electron 100 10 20 0 {mh}", #Energy[keV] x[nm] y[nm] z[nm] m_host + beam = "electron 100 10 20 0", #Energy[keV] x[nm] y[nm] z[nm] m_host prop = "0 0 -1", #beam propagation direction vector # Precision and performance diff --git a/examples/demo-EELS-sphere copy/run.py b/examples/demo-EELS-sphere copy/run.py new file mode 100755 index 00000000..508e65d2 --- /dev/null +++ b/examples/demo-EELS-sphere copy/run.py @@ -0,0 +1,85 @@ +import sys, os, multiprocessing +if sys.path[1] != os.path.abspath(__file__ + "/../../") : sys.path.insert(1,os.path.abspath(__file__ + "/../../")) #This is to import ADDA Wrapper from parent directory +import ADDAWrapper as aw + +# PythonADDAWrapper parameters +aw_parameters = dict( + #adda_exec = "../../win64/adda.exe", #path to ADDA executable + adda_exec = os.path.abspath(__file__ + "/../../../src/seq/adda"), #path to ADDA executable + parallel_procs = multiprocessing.cpu_count()-1, #number of parallel processes is equal to the number of processor cores minus 1 + + mp_file = os.path.abspath(__file__ + "/../../refractive_index/" + "Ag_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im + ev_range = (1.5,4), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] + ev = 3.45, #[eV]. Used in "scan_" and "extrapolation_" functions. + + #Used in "scan_" functions. Beam propagation must be orthogonal to the grid. + #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. + scan_x_range = (0,30), #[nm], (x_left, x_right) + scan_y_range = (0,30), #[nm], (y_bottom, y_top) + scan_step = 2 #dipoles per each step, must be an integer >= 1 + #The beam must always blast exactly in the middle between the dipoles, + #so start and stop coordinates will be adjusted, covering more area than you entered. Obligatory to use "no_vol_cor" with scan. +) + +# ADDA command line arguments +adda_cmdlineargs = dict( + # Particle + shape = "sphere", + size = 40, #[nm] + grid = 16, #dipoles per x-axis size of the particle + mhost = "1.33 0", #refractive index of the host medium + + # Beam + beam = "electron 300 60 0 0", #Energy[keV] x[nm] y[nm] z[nm] m_host + prop = "0 0 -1", #beam propagation direction vector + + # Precision and performance + eps = 4, #Residual norm + + # Additional options + sym = "enf", #Do not simulate second polarization + scat_matr = "none", #Do not calculate the Mueller matrix + no_vol_cor = "", #Disable volume correction + iter = "qmr2", #Iterative solver + #pol = "igt_so", #Polarizability prescription + #int = "igt 5", #Interaction term + store_beam = "", +) + +### Executing commands +if __name__ == '__main__': + + # Execute spectrum + dirname = os.path.abspath(__file__ + "/../" + "spectrum") + aw.spectrum_execute(aw_parameters,adda_cmdlineargs,dirname) + # Collect and plot EELS probabilities + aw.spectrum_collect("Peels",dirname) + aw.spectrum_plot("Peels",dirname) + # Collect and plot CL probabilities + aw.spectrum_collect("Pcl",dirname) + aw.spectrum_plot("Pcl",dirname) + + # # Execute extrapolation for single energy ev + # dirname = os.path.abspath(__file__ + "/../" + "extrapolation") + # aw.extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname) + # # Collect and plot EELS probabilities for different y~1/grid with extrapolated value in y=0 (with errorbar) + # aw.extrapolation_collect("Peels",dirname) + # aw.extrapolation_plot("Peels",dirname) + + # # Execute spectrum with extrapolation at each energy ev + # dirname = os.path.abspath(__file__ + "/../" + "spectrum_with_extrapolation") + # aw.spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname) + # # Collect and plot fit EELS probabilities spectrum (with errorbar) + # aw.spectrum_with_extrapolation_collect("Peels",dirname) + # aw.spectrum_with_extrapolation_plot("Peels",dirname) + + # # Execute scan of particle's cross-section for single energy ev + # dirname = dirname = os.path.abspath(__file__ + "/../" + "scan") + # aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) + # # Collect and map scanned EELS probabilities on particle's cross-section + # aw.scan_collect("Peels",dirname) + # aw.scan_plot("Peels",dirname) + # aw.scan_collect("Pcl",dirname) + # aw.scan_plot("Pcl",dirname) + + diff --git a/examples/demo-EELS-sphere/run.py b/examples/demo-EELS-sphere/run.py index b727036a..7b2e4290 100755 --- a/examples/demo-EELS-sphere/run.py +++ b/examples/demo-EELS-sphere/run.py @@ -21,19 +21,16 @@ #so start and stop coordinates will be adjusted, covering more area than you entered. Obligatory to use "no_vol_cor" with scan. ) -# Not an arg yet, soon to be implemented into ADDA -mh = 1 #refractive index of the host medium - # ADDA command line arguments adda_cmdlineargs = dict( # Particle shape = "sphere", size = 40, #[nm] - grid = 32, #dipoles per axis - mh = mh, #refractive index of the host medium + grid = 32, #dipoles per x-axis size of the particle + mhost = "1 0", #refractive index of the host medium # Beam - beam = f"electron 100 60 0 0 {mh}", #Energy[keV] x[nm] y[nm] z[nm] m_host + beam = "electron 100 60 0 0", #Energy[keV] x[nm] y[nm] z[nm] m_host prop = "0 0 -1", #beam propagation direction vector # Precision and performance @@ -51,9 +48,6 @@ ### Executing commands if __name__ == '__main__': - # a = os.path.abspath(__file__ + "/../" + "spectrum") - # print(a) - # Execute spectrum dirname = os.path.abspath(__file__ + "/../" + "spectrum") aw.spectrum_execute(aw_parameters,adda_cmdlineargs,dirname) diff --git a/src/GenerateB.c b/src/GenerateB.c index 0a107a4b..78263013 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -88,13 +88,13 @@ void InitBeam(void) double w0; // beam width //CASE: B_ELECTRON static double e_energy; // kinetic energy of the electron - static double m_host; // refractive index of the host medium - static double beta_eps;// v*m_host/c + static doublecomplex beta_eps;// v*m_host/c static double e_v; // speed of the electron const double q_electron = -4.803204673e-10; //electric charge of an electron, esu const double c_light = 29979245800; //speed of light in vacuum, cm/s const double e_energy_rest = 510.99895; //Electron rest mass, keV const char *tmp_str; // temporary string + doublecomplex temp; /* TO ADD NEW BEAM * Add here all intermediate variables, which are used only inside this function. */ @@ -211,18 +211,22 @@ void InitBeam(void) beam_asym=(beam_center_0[0]!=0 || beam_center_0[1]!=0 || beam_center_0[2]!=0); //symX=symY=symZ=symR=false; if (!beam_asym) vInit(beam_center); - m_host = beam_pars[4]; //complex number in the future - TestPositive(m_host,"refractive index of the host medium"); e_v = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); - beta_eps = e_v*m_host/c_light; - gamma_eps_inv = csqrt(1-beta_eps*beta_eps); + beta_eps = e_v*mhost/c_light; + temp = 1-beta_eps*beta_eps; + if (cimag(temp) == -0) temp = conj(temp); + //printf("temp\t=\t"CFORM"\n",REIM(temp)); + gamma_eps_inv = csqrt(temp); + //printf("gamma_eps_inv\t=\t"CFORM"\n",REIM(gamma_eps_inv)); //printf("omega = "EFORM"\n",WaveNum*c_light/scale_z); //printf("v = "EFORM"\n",e_v); - e_w_v = WaveNum/(beta_eps*scale_z); + e_w_v = creal(WaveNum/(beta_eps*scale_z)); + //printf("e_w_v\t=\t"CFORM"\n",REIM(e_w_v)); e_w_gv = e_w_v*gamma_eps_inv; - e_pref = 2*q_electron*e_w_gv/(m_host*m_host*e_v); + //printf("e_w_gv\t=\t"CFORM"\n",REIM(e_w_gv)); + e_pref = 2*q_electron*e_w_gv/(mhost*mhost*e_v); //printf("e_pref = "CFORM"\n",REIM(e_pref)); - if (IFROOT) beam_descr=dyn_sprintf("The electron with the %g keV energy moving through "GFORM3V" in the host medium with m_host=%g",e_energy,creal(m_host),COMP3V(beam_center_0)); + if (IFROOT) beam_descr=dyn_sprintf("The electron with the %g keV energy moving through "GFORM3V,e_energy,COMP3V(beam_center_0)); return; case B_READ: // the safest is to assume cancellation of all symmetries @@ -510,6 +514,7 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light cvMultScal_RVec((-I)*gamma_eps_inv*t4*t7,prop,v2); cvAdd(v1,v2,v3); cvMultScal_cmplx(e_pref,v3,b+j); //E_inc + printf("Einc\t=\t"CFORM3V"\n",REIM3V(b+j)); t4 = conj(t4); cvMultScal_RVec(-t4*t8,r1per,v1); diff --git a/src/param.c b/src/param.c index 2c7872a0..26d4540f 100644 --- a/src/param.c +++ b/src/param.c @@ -239,10 +239,9 @@ static const struct subopt_struct beam_opt[]={ {"dipole"," ","Field of a unit point dipole placed at x, y, z coordinates (in laboratory reference " "frame). All arguments are in um. Orientation of the dipole is determined by -prop command line option." "Implies '-scat_matr none'. If '-surf' is used, dipole position should be above the surface.",3,B_DIPOLE}, - {"electron"," ","Field of an electron with keV energy moving along z-axis through " - "the point (,,) (in laboratory reference frame) in the host medium with real refractive index " - ". Energy argument is in keV, all coordinate arguments are in nm. Propagation direction of " - "the beam is determined by -prop command line option.",5,B_ELECTRON}, + {"electron"," ","Field of an electron with keV energy moving along z-axis through " + "the point (,,) (in laboratory reference frame). Energy argument is in keV, all coordinate arguments are in nm." + "Propagation direction of the beam is determined by -prop command line option.",4,B_ELECTRON}, {"lminus"," [ ]","Simplest approximation of the Gaussian beam. The beam width is obligatory and " "x, y, z coordinates of the center of the beam (in laboratory reference frame) are optional (zero, by" " default). All arguments are in um.",UNDEF,B_LMINUS}, @@ -2204,7 +2203,7 @@ void VariablesInterconnect(void) "the x- and y-axes (but not z)"); } if (cimag(mhost)!=0) { // currently a lot of limitations for the absorbing medium - if (beamtype!=B_PLANE) PrintError("Non-zero imaginary part of medium refractive index (mhost)" + if (beamtype!=B_PLANE && beamtype!=B_ELECTRON) PrintError("Non-zero imaginary part of medium refractive index (mhost)" " can be used only with plane incident wave"); if (rectDip) PrintError("Currently non-zero imaginary part of medium refractive index (mhost)" " is incompatible with rect_dip option"); From 5adc7c94e875c5e64882a63017604bf193b31d36 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 28 Mar 2021 11:58:11 +0700 Subject: [PATCH 51/80] fixed the bug with kd definition now results are the same as in the old version of alkichigin/master when scaling with mh was implemented into ADDA Wrapper --- .DS_Store | Bin 14340 -> 14340 bytes examples/.DS_Store | Bin 10244 -> 8196 bytes .../__pycache__/ADDAWrapper.cpython-38.pyc | Bin 16005 -> 0 bytes examples/demo-EELS-nanorod copy/run.py | 74 --------------- examples/demo-EELS-sphere copy/run.py | 85 ------------------ src/ExpCount | 1 + src/GenerateB.c | 6 +- src/make_particle.c | 5 ++ 8 files changed, 7 insertions(+), 164 deletions(-) delete mode 100644 examples/__pycache__/ADDAWrapper.cpython-38.pyc delete mode 100755 examples/demo-EELS-nanorod copy/run.py delete mode 100755 examples/demo-EELS-sphere copy/run.py create mode 100644 src/ExpCount diff --git a/.DS_Store b/.DS_Store index bc32548f466ea0e076d81eb3e1d8c5a61b7a6586..51cd7357917fed81d69028d2130a9ab343facc60 100644 GIT binary patch delta 501 zcmb8rT`1jg9LMqR`)5v0&M3|?i9C18m0Wl@E6#-)l6iheaXi+!z`?eQnMgFtQ``SW z+sGYFtFw_jTzXiRxsgz7#hR93hNfgl}kU|;`9+OEv1r$<=i(2Zar-?S6@thZQ z(Z_50dBZ#2^N}&e$(Y2;7rwH@cQ*LJCOhnNz;8}C<&1OwsRznenN+BXRxv78C94$W zRN1Ofm8o*WVaw41;ZL%%b1b=c6fojL+{USW?7j$lav*;-!hekrKro@$NhFnYvdH79 zΜaDypf`@z?3icxa`aS9I$9Zh9DCkYPr6s|h}6gmET`pW+kKd}fY$7FcAN71sF1 Sx<=XJCx1BNc;@nvDe4N7U3Ucl delta 730 zcmb8sT}V@57zgm@f3!G<7xUegQ@0ZtmNT`Qq}E26&1|(oG)Clh-n^?m4wy8(+i6j3-8st zI=G?CC+=eAsEqOr`I%1AL%Q7qwh3BzmSSFq=Ul(2V7W*0u-VI71#_P zf~Y|)>JY{rw4nnUI?;_j^kY8;a1_UI94BxRr*Q$JxQJ`GgS)ur#(g}(3rylArtl8$ zF^y07fuER>WXU2~C7YBdxg@vbk$jS0sxiG80fDdjw`~sutN(((^dIju2W==`Hz=vP{a**YQpKr&MIe17$ diff --git a/examples/.DS_Store b/examples/.DS_Store index 4eb1793ed59520646400db197d0ed768bdb4e751..9218d65192a16724fe56ff1dd57a888527b86508 100644 GIT binary patch delta 140 zcmZn(XmOBWU|?W$DortDU;r^WfEYvza8E20o2aMAD7G7M4u8uUv7SiOHxjL z5>P$I(NY`UHSC8SVS15_FUUYP-TMt3k=0?AZVN9*4M znhICOi|j_1$%-N(*v*y`5l2WMnT_gV2at>5W+S<6bC-xQBZrxhp^k!~k>%t7Vdu>p zV*eR8HdHYSGJ`Y$V}=_@xPoG5W8rt^$^0^bB217t(*Q{`GBAL{V{(B^FJtOtJ<(g6 TCkwMNA{>Qe8#wA<&fo+9umW{X diff --git a/examples/__pycache__/ADDAWrapper.cpython-38.pyc b/examples/__pycache__/ADDAWrapper.cpython-38.pyc deleted file mode 100644 index 3431e33b45773cfabade94800c1ae380718457a8..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 16005 zcmd^mdypi_SzlFkb$9h+dU|?ZJ+Ix~-MPE%)4uM|NvDgw+f(RtC=}9!(48LaJ^Fek zYiE0=dwMpjW_M;(jRbQ-K(I(4-in1DAb=I%2R0aF8*GFh*gR}w9CjIG%rln1aM%$z zChU-ZzprZgwRejMV?zYp(O+d|WoA`nWq$elec#s~8XL%q|OT%P25#>Me~B8`GNiPa_wU;>sI9+3-+zf@_z1I#r^Q|s~$aA%KvEJNltX*%c zH?}T5*IwIcxm&(>@v9sDdv;bY)|IMXba(5m?WXHpeCKn|z4Ifw&fYF;?}deCebsH& zuC;Y-yV>?r=+rAf7-rsF#?QgewsamP_l=x|LK(RV5*#f&ab8(6DhZ^^%Epr?4u;X=vaCpUT-2_Lt5V46l?;)WCYN#8`u!V66tSf8Hi zSb^2G_`+w6L)7|+@r3a;#s`g$Mz1ir^8CJYvDsd~;P3jOSr5%@H4!Gabz{p9?e@02 z6((=#hVP;@<@qRH57Vllx9Tl7w68Uq?&w2hq-_mdmT_|)pWDE*IA+n*3rMf=0ggXu zB$D{a!~84~zOi9)
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Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] - ev = 1.8, #[eV]. Used in "scan_" and "extrapolation_" functions. - - #Used in "scan_" functions. Beam propagation must be orthogonal to the grid. - #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. - scan_x_range = (-15,15), #[nm], (x_left, x_right) - scan_y_range = (-50,50), #[nm], (y_bottom, y_top) - scan_step = 4 #dipoles per each step, must be an integer >= 1. Set to 1 for the finest resolution. - #The beam must always blast exactly in the middle between the dipoles, - #so start and stop coordinates will be adjusted, covering more area than you entered. Obligatory to use "no_vol_cor" with scan. -) - -# Not an arg yet, soon to be implemented into ADDA -hd = (92.6-7.8)/7.8 - -# ADDA command line arguments -adda_cmdlineargs = dict( - # Particle - shape = f"capsule {hd}", - size = 7.8, #[nm] - grid = 8, #dipoles per x-axis size of the particle - mhost = "1.45 0", #refractive index of the host medium - orient = "90 90 0", #rotating the particle - - # Beam - beam = "electron 100 10 20 0", #Energy[keV] x[nm] y[nm] z[nm] m_host - prop = "0 0 -1", #beam propagation direction vector - - # Precision and performance - eps = 4, #Residual norm - - # Additional options - sym = "enf", #Do not simulate second polarization - scat_matr = "none", #Do not calculate the Mueller matrix - no_vol_cor = "", #Disable volume correction - iter = "qmr2", #Iterative solver - pol = "igt_so", #Polarizability prescription - int = "igt 5", #Interaction term -) - -### Executing commands -if __name__ == '__main__': - - # Execute spectrum - dirname = os.path.abspath(__file__ + "/../" + "spectrum") - aw.spectrum_execute(aw_parameters,adda_cmdlineargs,dirname) - # Collect and plot EELS probabilities - aw.spectrum_collect("Peels",dirname) - aw.spectrum_plot("Peels",dirname) - # Collect and plot CL probabilities - aw.spectrum_collect("Pcl",dirname) - aw.spectrum_plot("Pcl",dirname) - - # Execute scan of particle's cross-section for single energy ev - dirname = dirname = os.path.abspath(__file__ + "/../" + "scan") - aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) - # Collect and map scanned EELS probabilities on particle's cross-section - aw.scan_collect("Peels",dirname) - aw.scan_plot("Peels",dirname) - aw.scan_collect("Pcl",dirname) - aw.scan_plot("Pcl",dirname) - - diff --git a/examples/demo-EELS-sphere copy/run.py b/examples/demo-EELS-sphere copy/run.py deleted file mode 100755 index 508e65d2..00000000 --- a/examples/demo-EELS-sphere copy/run.py +++ /dev/null @@ -1,85 +0,0 @@ -import sys, os, multiprocessing -if sys.path[1] != os.path.abspath(__file__ + "/../../") : sys.path.insert(1,os.path.abspath(__file__ + "/../../")) #This is to import ADDA Wrapper from parent directory -import ADDAWrapper as aw - -# PythonADDAWrapper parameters -aw_parameters = dict( - #adda_exec = "../../win64/adda.exe", #path to ADDA executable - adda_exec = os.path.abspath(__file__ + "/../../../src/seq/adda"), #path to ADDA executable - parallel_procs = multiprocessing.cpu_count()-1, #number of parallel processes is equal to the number of processor cores minus 1 - - mp_file = os.path.abspath(__file__ + "/../../refractive_index/" + "Ag_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im - ev_range = (1.5,4), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] - ev = 3.45, #[eV]. Used in "scan_" and "extrapolation_" functions. - - #Used in "scan_" functions. Beam propagation must be orthogonal to the grid. - #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. - scan_x_range = (0,30), #[nm], (x_left, x_right) - scan_y_range = (0,30), #[nm], (y_bottom, y_top) - scan_step = 2 #dipoles per each step, must be an integer >= 1 - #The beam must always blast exactly in the middle between the dipoles, - #so start and stop coordinates will be adjusted, covering more area than you entered. Obligatory to use "no_vol_cor" with scan. -) - -# ADDA command line arguments -adda_cmdlineargs = dict( - # Particle - shape = "sphere", - size = 40, #[nm] - grid = 16, #dipoles per x-axis size of the particle - mhost = "1.33 0", #refractive index of the host medium - - # Beam - beam = "electron 300 60 0 0", #Energy[keV] x[nm] y[nm] z[nm] m_host - prop = "0 0 -1", #beam propagation direction vector - - # Precision and performance - eps = 4, #Residual norm - - # Additional options - sym = "enf", #Do not simulate second polarization - scat_matr = "none", #Do not calculate the Mueller matrix - no_vol_cor = "", #Disable volume correction - iter = "qmr2", #Iterative solver - #pol = "igt_so", #Polarizability prescription - #int = "igt 5", #Interaction term - store_beam = "", -) - -### Executing commands -if __name__ == '__main__': - - # Execute spectrum - dirname = os.path.abspath(__file__ + "/../" + "spectrum") - aw.spectrum_execute(aw_parameters,adda_cmdlineargs,dirname) - # Collect and plot EELS probabilities - aw.spectrum_collect("Peels",dirname) - aw.spectrum_plot("Peels",dirname) - # Collect and plot CL probabilities - aw.spectrum_collect("Pcl",dirname) - aw.spectrum_plot("Pcl",dirname) - - # # Execute extrapolation for single energy ev - # dirname = os.path.abspath(__file__ + "/../" + "extrapolation") - # aw.extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname) - # # Collect and plot EELS probabilities for different y~1/grid with extrapolated value in y=0 (with errorbar) - # aw.extrapolation_collect("Peels",dirname) - # aw.extrapolation_plot("Peels",dirname) - - # # Execute spectrum with extrapolation at each energy ev - # dirname = os.path.abspath(__file__ + "/../" + "spectrum_with_extrapolation") - # aw.spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname) - # # Collect and plot fit EELS probabilities spectrum (with errorbar) - # aw.spectrum_with_extrapolation_collect("Peels",dirname) - # aw.spectrum_with_extrapolation_plot("Peels",dirname) - - # # Execute scan of particle's cross-section for single energy ev - # dirname = dirname = os.path.abspath(__file__ + "/../" + "scan") - # aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) - # # Collect and map scanned EELS probabilities on particle's cross-section - # aw.scan_collect("Peels",dirname) - # aw.scan_plot("Peels",dirname) - # aw.scan_collect("Pcl",dirname) - # aw.scan_plot("Pcl",dirname) - - diff --git a/src/ExpCount b/src/ExpCount new file mode 100644 index 00000000..3cacc0b9 --- /dev/null +++ b/src/ExpCount @@ -0,0 +1 @@ +12 \ No newline at end of file diff --git a/src/GenerateB.c b/src/GenerateB.c index 78263013..ce0b4280 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -94,7 +94,6 @@ void InitBeam(void) const double c_light = 29979245800; //speed of light in vacuum, cm/s const double e_energy_rest = 510.99895; //Electron rest mass, keV const char *tmp_str; // temporary string - doublecomplex temp; /* TO ADD NEW BEAM * Add here all intermediate variables, which are used only inside this function. */ @@ -213,10 +212,7 @@ void InitBeam(void) if (!beam_asym) vInit(beam_center); e_v = c_light*sqrt(1-pow((e_energy_rest/(e_energy+e_energy_rest)),2)); beta_eps = e_v*mhost/c_light; - temp = 1-beta_eps*beta_eps; - if (cimag(temp) == -0) temp = conj(temp); - //printf("temp\t=\t"CFORM"\n",REIM(temp)); - gamma_eps_inv = csqrt(temp); + gamma_eps_inv = cSqrtCut(1-beta_eps*beta_eps); //printf("gamma_eps_inv\t=\t"CFORM"\n",REIM(gamma_eps_inv)); //printf("omega = "EFORM"\n",WaveNum*c_light/scale_z); //printf("v = "EFORM"\n",e_v); diff --git a/src/make_particle.c b/src/make_particle.c index 70503539..4c18f3a5 100644 --- a/src/make_particle.c +++ b/src/make_particle.c @@ -2254,6 +2254,11 @@ void MakeParticle(void) else { gridspace=dsX; kd=TWO_PI/dpl; + + //2021.03.28 While implementing -mhost into alkichigin/adda, found a bug resulting in CoupleConstant difference in values + //sunmosk uses this definition for kd, but ADDA master uses the above. The above gives wrong result, this gives the right one. + kd = WaveNum*gridspace;//TWO_PI/dpl/rectScaleX; + // } // initialize equivalent size parameter and cross section /* from this moment on a_eq and all derived quantities are based on the real a_eq, which can in several cases be From 6c2347678a55228732a379d06804417bc6e15e6a Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 28 Mar 2021 13:31:35 +0700 Subject: [PATCH 52/80] minor change on the examples --- examples/ADDAWrapper.py | 7 ++++--- examples/demo-EELS-nanorod/run.py | 2 +- examples/demo-EELS-sphere/run.py | 2 +- 3 files changed, 6 insertions(+), 5 deletions(-) diff --git a/examples/ADDAWrapper.py b/examples/ADDAWrapper.py index 3855374a..293209ef 100755 --- a/examples/ADDAWrapper.py +++ b/examples/ADDAWrapper.py @@ -50,6 +50,9 @@ def cmdline_construct(aw_parameters,adda_cmdlineargs): def ev_to_nm(ev): return 1239.8419842361123824 / ev +def nm_to_ev(nm): + return 1239.8419842361123824 / nm + def parse_value(file,match): with open(file, "r") as file: for line in file: @@ -218,8 +221,6 @@ def extrapolation_plot(match, dirname): ax.tick_params(bottom=True, top=True, left=True, right=True, which = "both") ax.tick_params(labelbottom=True, labeltop=False, labelleft=True, labelright=False) ax.legend() - plt.draw() - #plt.pause(0.001) plt.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') print_log(f"Saved {dirname}/{match}.pdf") @@ -318,7 +319,7 @@ def spectrum_with_extrapolation_plot(match,dirname): ax.plot(data[:,0], data[:,1], label=label_for_plot(match), color=color_for_plot(match), linewidth=3) ax.fill_between(data[:,0], data[:,1]-data[:,2], data[:,1]+data[:,2], label="error bar", color="blue", alpha=0.2) - ax.legend() + ax.legend() plt.savefig(f"{dirname}/{match}_fit.pdf", bbox_inches='tight') print_log(f"Saved {dirname}/{match}_fit.pdf") diff --git a/examples/demo-EELS-nanorod/run.py b/examples/demo-EELS-nanorod/run.py index 2870270a..72f2122c 100755 --- a/examples/demo-EELS-nanorod/run.py +++ b/examples/demo-EELS-nanorod/run.py @@ -16,7 +16,7 @@ #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. scan_x_range = (-15,15), #[nm], (x_left, x_right) scan_y_range = (-50,50), #[nm], (y_bottom, y_top) - scan_step = 4 #dipoles per each step, must be an integer >= 1. Set to 1 for the finest resolution. + scan_step = 1 #dipoles per each step, must be an integer >= 1. Set to 1 for the finest resolution. #The beam must always blast exactly in the middle between the dipoles, #so start and stop coordinates will be adjusted, covering more area than you entered. Obligatory to use "no_vol_cor" with scan. ) diff --git a/examples/demo-EELS-sphere/run.py b/examples/demo-EELS-sphere/run.py index 7b2e4290..80356c8e 100755 --- a/examples/demo-EELS-sphere/run.py +++ b/examples/demo-EELS-sphere/run.py @@ -16,7 +16,7 @@ #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. scan_x_range = (0,30), #[nm], (x_left, x_right) scan_y_range = (0,30), #[nm], (y_bottom, y_top) - scan_step = 2 #dipoles per each step, must be an integer >= 1 + scan_step = 1 #dipoles per each step, must be an integer >= 1 #The beam must always blast exactly in the middle between the dipoles, #so start and stop coordinates will be adjusted, covering more area than you entered. Obligatory to use "no_vol_cor" with scan. ) From 72cc273ca10f2b455d3ab37de043a8c408e67923 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Tue, 30 Mar 2021 16:50:02 +0700 Subject: [PATCH 53/80] ADDAWrapper 0.5 Minor improvements, refine the design of the plots. Major improvement - new function spectrumline to scan spectra for a set of points on line to clearly see all plasmon peaks on one picture --- .DS_Store | Bin 14340 -> 14340 bytes examples/.DS_Store | Bin 8196 -> 8196 bytes examples/ADDAWrapper.py | 188 +++++++++++++++++++++++++++--- examples/Readme.txt | 2 +- examples/demo-EELS-nanorod/run.py | 27 +++-- examples/demo-EELS-sphere/run.py | 6 +- 6 files changed, 192 insertions(+), 31 deletions(-) diff --git a/.DS_Store b/.DS_Store index 51cd7357917fed81d69028d2130a9ab343facc60..39609353c0aed3beca1f0527959708500f3a259a 100644 GIT binary patch delta 24 fcmZoEXerq6MTy= ev_min_nearest) & (mdata[:,0] <= ev_max_nearest),:] return mdata +def dipole_middles(point1, point2, d, odd): + (x_left,y_bottom) = point1 + (x_right,y_top) = point2 + left = math.floor(x_left/d + odd) - odd + right = math.ceil(x_right/d + odd) - odd + bottom = math.floor(y_bottom/d + odd) - odd + top = math.ceil(y_top/d + odd) - odd + #print(left,right,bottom,top) + x0s = np.linspace(left*d, right*d, abs(round(right - left))+1) + x0s = np.around(x0s,8) + y0s = np.linspace(bottom*d, top*d, abs(round(top - bottom))+1) + y0s = np.around(y0s,8) + return x0s, y0s + def mp_single_read(mp_file,ev): mdata = np.genfromtxt(mp_file,delimiter=',') mdata = min(mdata, key=lambda x: abs(x[0] - ev)) @@ -97,7 +127,7 @@ def spectrum_execute(aw_parameters,adda_cmdlineargs,dirname): exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) -def spectrum_collect(match,dirname): +def spectrum_collect(match,dirname, silent=False): evs = sorted([float(d.name) for d in os.scandir(dirname) if d.is_dir()]) values = [] for ev in evs: @@ -106,7 +136,7 @@ def spectrum_collect(match,dirname): writer = csv.writer(file, delimiter=',') writer.writerow(["ev",match]) writer.writerows(zip(evs,values)) - print_log(f"Saved {dirname}/{match}.csv") + print_log(f"Saved {dirname}/{match}.csv", silent=silent) def spectrum_plot(match,dirname): data = np.genfromtxt(f"{dirname}/{match}.csv", delimiter=',')[1:] @@ -116,6 +146,7 @@ def spectrum_plot(match,dirname): plt.xlim([min(data[:,0]),max(data[:,0])]) ax.ticklabel_format(axis="y", style="sci", scilimits=(0,0)) ax.set_xlabel("eV") + ax.set_ylabel(label_for_plot(match)) ax.xaxis.set_minor_locator(AutoMinorLocator()) ax.yaxis.set_minor_locator(AutoMinorLocator()) ax.grid(which="both", axis="x", linestyle="dotted") @@ -123,7 +154,134 @@ def spectrum_plot(match,dirname): ax.tick_params(labelbottom=True, labeltop=False, labelleft=True, labelright=False) ax.plot(data[:,0], data[:,1], label=label_for_plot(match), color=color_for_plot(match), linewidth=3) - ax.legend() + #ax.legend() + fig.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') + print_log(f"Saved {dirname}/{match}.pdf") + +def spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname): + aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) + start_time = time.time() + shutil.rmtree(dirname, ignore_errors=True) + os.makedirs(dirname, exist_ok=True) + print() + print_log("--- Spectrum for a set of points on a line: executing simulations",dirname) + print_log(f"Number of parallel threads: {aw_parameters['parallel_procs']}",dirname) + mp_file = aw_parameters["mp_file"] + ev_min, ev_max = aw_parameters["ev_range"] + mdata = mp_range_read(mp_file,ev_min,ev_max) + + size = adda_cmdlineargs["size"] + grid = adda_cmdlineargs["grid"] + point1 = aw_parameters["spectrumline_startpoint"] + point2 = aw_parameters["spectrumline_endpoint"] + howmanypoints = aw_parameters["spectrumline_points"] + x_step, y_step = (point2[0]-point1[0])/(howmanypoints-1), (point2[1]-point1[1])/(howmanypoints-1) + #adjusting area so the points are exactly in the middle between the dipoles + d = size/grid #nm + odd = 0.5*(grid % 2) + x0s, y0s = dipole_middles(point1,point2,d,odd) + # print(x0s) + # print(y0s) + points = [] + for i in range(0,howmanypoints): + x0_i = point1[0] + x_step*i + y0_i = point1[1] + y_step*i + x_i = min(x0s, key=lambda val: abs(val - x0_i)) + y_i = min(y0s, key=lambda val: abs(val - y0_i)) + #print(i, x0_i, x_i, y0_i, y_i) + points.append((x_i,y_i)) + points = np.array(points) + #print(points) + + # fig = plt.figure(constrained_layout=True) + # ax = fig.add_subplot(1, 1, 1) + # ax.plot(points[:,0], points[:,1], linewidth=3, marker="o") + # ratio = (points[:,1].max()-points[:,1].min() + d)/(points[:,0].max()-points[:,0].min() + d) + # print(ratio) + # ax.set_box_aspect(ratio) + + beam_list = adda_cmdlineargs["beam"].split(" ") + delkeys_silent(adda_cmdlineargs, ["lambda","m","beam"]) + cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) + print_log(f"{cmdline}",dirname) + print_log(f"mp_file: {mp_file}",dirname) + print_log(f"dipole size = {d} nm",dirname) + print_log(f"Varying position from {points[0,:]} nm to {points[-1,:]} nm ({howmanypoints} points)",dirname) + print_log(f"Varying energy from {mdata[0][0]} to {mdata[-1][0]} eV",dirname) + cmdlines = [] + counter = 0 + for p in points: + counter += 1 + point_dir = f"{dirname}/" + "{:03d}".format(counter) + f"_{p[0]}_{p[1]}" + #print(point_dir) + os.mkdir(point_dir) + beam_list[2], beam_list[3] = str(p[0]), str(p[1]) + beam = (" ").join(beam_list) + #print(beam) + for i in mdata: + cmdline_i = cmdline + cmdline_i += f" -beam {beam}" + cmdline_i += f" -dir '{point_dir}/{i[0]}'" + cmdline_i += " -lambda %s" % ev_to_nm(i[0]) + cmdline_i += f" -m {i[1]} {i[2]}" + cmdline_i += " > /dev/null" + cmdlines.append(cmdline_i) + exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) + print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) + +def spectrumline_collect(match, dirname): + dirs = sorted([d.name for d in os.scandir(dirname) if d.is_dir()]) + #print(dirs) + points = [] + ys = [] + for dir_i in dirs: + spectrum_collect(match,f"{dirname}/{dir_i}", silent=True) + ys_i = np.genfromtxt(f"{dirname}/{dir_i}/{match}.csv", delimiter=',')[1:,1] + ys.append(ys_i) + points.append(dir_i.split("_")) + #points = np.array(points) + #print(points) + xs = np.genfromtxt(f"{dirname}/{dirs[0]}/{match}.csv", delimiter=',')[1:,0] + with open(f"{dirname}/{match}.csv", 'w') as file: + writer = csv.writer(file, delimiter=',') + writer.writerows(zip(["Point no.", "x [nm]", "y [nm]"],*points)) + writer.writerow("-"*(len(points)+1)) + valuenames = ["eV"] + ['Peels']*len(points) + writer.writerow(valuenames) + writer.writerows(zip(xs,*ys)) + print(f"Saved to {dirname}/{match}.csv") + +def spectrumline_plot(match, dirname): + #alldata = np.genfromtxt(f"{dirname}/{match}.csv", delimiter=',',dtype=None, encoding=None) + data = np.genfromtxt(f"{dirname}/{match}.csv", delimiter=',') + + fig = plt.figure(constrained_layout=True) + ax = fig.add_subplot(1, 1, 1) + plt.xlim([min(data[5:,0]),max(data[5:,0])]) + + #ax.ticklabel_format(axis="y", style="sci", scilimits=(0,0)) + ax.set_xlabel("eV") + ax.set_ylabel(label_for_plot_arbunits(match)) + ax.xaxis.set_minor_locator(AutoMinorLocator()) + ax.yaxis.set_minor_locator(AutoMinorLocator()) + + ax.tick_params(bottom=True, top=True, left=True, right=False, which = "both") + ax.tick_params(labelbottom=True, labeltop=False, labelleft=True, labelright=False) + ax.grid(which="both", axis="x", linestyle="dotted", zorder=0) + + xs = data[5:,0] + #print(xs) + for point in data.T[1:]: + num = int(point[0]) + ys = point[5:]/max(point[5:]) + .02*num + #print(num) + #print(ys) + #y = i + 3*np.sin(2*x + 1.5*random.random()*np.ones(len(x))) + .1*np.random.rand(len(x)) + ax.plot(xs, ys, color=color_for_plot(match), linewidth=1, zorder=(1-0.001*num)) + ax.fill_between(xs, min(ys), ys, facecolor="white", alpha=.4, zorder=(1-0.001*num)) + + #ax.plot(data[:,0], data[:,1], label=label_for_plot(match), color=color_for_plot(match), linewidth=3) + #ax.legend() fig.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') print_log(f"Saved {dirname}/{match}.pdf") @@ -206,14 +364,14 @@ def extrapolation_plot(match, dirname): plt.ion() fig = plt.figure(constrained_layout=True) ax = fig.add_subplot(1, 1, 1) - ax.plot(data[:,1], data[:,2], label=label_for_plot(match), color=color_for_plot(match), marker="o", linestyle="none") + ax.plot(data[:,1], data[:,2], label=label_for_plot(match)+" (simulated)", color=color_for_plot(match), marker="o", linestyle="none") ax.ticklabel_format(axis="y", style="sci", scilimits=(0,0)) ys_fitted = np.linspace(data[:,1][0],0,100) results_fit = np.genfromtxt(f"{dirname}/{match}_fit.csv",delimiter=',')[1:] a = results_fit[:,0] error = results_fit[:,1] points_fitted = a[0] + a[1]*ys_fitted + a[2]*ys_fitted**2 - ax.plot(ys_fitted, points_fitted, label=label_for_plot(match), color="black", linewidth=3) + ax.plot(ys_fitted, points_fitted, label=label_for_plot(match)+" (fit)", color="black", linewidth=3) ax.errorbar(0, a[0], yerr=error[0], color="black", linestyle="", marker="s", capsize=3, barsabove=True, label = "Error bar") ax.set_xlabel("y = kd|m|") ax.xaxis.set_minor_locator(AutoMinorLocator()) @@ -311,6 +469,7 @@ def spectrum_with_extrapolation_plot(match,dirname): plt.xlim([min(data[:,0]),max(data[:,0])]) ax.ticklabel_format(axis="y", style="sci", scilimits=(0,0)) ax.set_xlabel("eV") + #ax.set_ylabel(label_for_plot(match)) ax.xaxis.set_minor_locator(AutoMinorLocator()) ax.yaxis.set_minor_locator(AutoMinorLocator()) ax.grid(which="both", axis="x", linestyle="dotted") @@ -319,6 +478,7 @@ def spectrum_with_extrapolation_plot(match,dirname): ax.plot(data[:,0], data[:,1], label=label_for_plot(match), color=color_for_plot(match), linewidth=3) ax.fill_between(data[:,0], data[:,1]-data[:,2], data[:,1]+data[:,2], label="error bar", color="blue", alpha=0.2) + ax.legend() plt.savefig(f"{dirname}/{match}_fit.pdf", bbox_inches='tight') print_log(f"Saved {dirname}/{match}_fit.pdf") @@ -347,14 +507,8 @@ def scan_execute(aw_parameters,adda_cmdlineargs,dirname): d = size/grid #nm print_log(f"dipole size = {d} nm",dirname) odd = 0.5*(grid % 2) - left = math.floor(x_left/d + odd) - odd - right = math.ceil(x_right/d + odd) - odd - bottom = math.floor(y_bottom/d + odd) - odd - top = math.ceil(y_top/d + odd) - odd - x0s = np.linspace(left*d, right*d, round(right - left + 1))[0::step] - x0s = np.around(x0s,8) - y0s = np.linspace(bottom*d, top*d, round(top - bottom + 1))[0::step] - y0s = np.around(y0s,8) + x0s, y0s = dipole_middles((x_left,y_bottom),(x_right,y_top),d,odd) + x0s, y0s = x0s[0::step], y0s[0::step] # print(x0s) # print(y0s) beam_list = adda_cmdlineargs["beam"].split(" ") @@ -369,8 +523,8 @@ def scan_execute(aw_parameters,adda_cmdlineargs,dirname): print_log(f"ev = {ev}",dirname) print_log(f"mp_re = {mdata[1]}",dirname) print_log(f"mp_im = {mdata[2]}",dirname) - print_log(f"Varying (x_left,x_right) = ({left},{right}) dipole sizes",dirname) - print_log(f"Varying (y_bottom,y_top) = ({bottom},{top}) dipole sizes",dirname) + print_log(f"Varying (x_left,x_right) = ({x0s[0]*d},{x0s[-1]*d}) dipole sizes",dirname) + print_log(f"Varying (y_bottom,y_top) = ({y0s[0]*d},{y0s[-1]*d}) dipole sizes",dirname) cmdlines = [] for x0_i in x0s: for y0_i in y0s: diff --git a/examples/Readme.txt b/examples/Readme.txt index cad62391..d156c7e9 100644 --- a/examples/Readme.txt +++ b/examples/Readme.txt @@ -1,5 +1,5 @@ ADDA Wrapper -Version 0.4 +Version 0.5 2020.10 Script performs batch simulations using ADDA. For more info read the following articles. diff --git a/examples/demo-EELS-nanorod/run.py b/examples/demo-EELS-nanorod/run.py index 72f2122c..cde6a3c7 100755 --- a/examples/demo-EELS-nanorod/run.py +++ b/examples/demo-EELS-nanorod/run.py @@ -10,7 +10,11 @@ mp_file = os.path.abspath(__file__ + "/../../refractive_index/" + "Au_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im ev_range = (0.5,3), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] - ev = 1.8, #[eV]. Used in "scan_" and "extrapolation_" functions. + ev = 1.95, #[eV]. Used in "scan_" and "extrapolation_" functions. + + spectrumline_startpoint = (10,0), # (x,y) [nm] + spectrumline_endpoint = (10,80), # (x,y) [nm] + spectrumline_points = 15, #how many points, including startpoint and endpoint #Used in "scan_" functions. Beam propagation must be orthogonal to the grid. #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. @@ -46,21 +50,20 @@ no_vol_cor = "", #Disable volume correction iter = "qmr2", #Iterative solver pol = "igt_so", #Polarizability prescription - int = "igt 5", #Interaction term + int = "igt 3", #Interaction term ) ### Executing commands if __name__ == '__main__': - - # Execute spectrum - dirname = os.path.abspath(__file__ + "/../" + "spectrum") - aw.spectrum_execute(aw_parameters,adda_cmdlineargs,dirname) - # Collect and plot EELS probabilities - aw.spectrum_collect("Peels",dirname) - aw.spectrum_plot("Peels",dirname) - # Collect and plot CL probabilities - aw.spectrum_collect("Pcl",dirname) - aw.spectrum_plot("Pcl",dirname) + + # Execute spectra simulations for different positions of the beam to find plasmon peaks + dirname = os.path.abspath(__file__ + "/../" + "spectrumline") + aw.spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname) + # Collect and plot EELS spectra + aw.spectrumline_collect("Peels",dirname) + aw.spectrumline_plot("Peels",dirname) + aw.spectrumline_collect("Pcl",dirname) + aw.spectrumline_plot("Pcl",dirname) # Execute scan of particle's cross-section for single energy ev dirname = dirname = os.path.abspath(__file__ + "/../" + "scan") diff --git a/examples/demo-EELS-sphere/run.py b/examples/demo-EELS-sphere/run.py index 80356c8e..fcb234b1 100755 --- a/examples/demo-EELS-sphere/run.py +++ b/examples/demo-EELS-sphere/run.py @@ -12,6 +12,10 @@ ev_range = (2.5,4.5), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] ev = 3.45, #[eV]. Used in "scan_" and "extrapolation_" functions. + spectrumline_startpoint = (0,50), # (x,y) [nm] + spectrumline_endpoint = (50,50), # (x,y) [nm] + spectrumline_points = 10, #how many points, including startpoint and endpoint + #Used in "scan_" functions. Beam propagation must be orthogonal to the grid. #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. scan_x_range = (0,30), #[nm], (x_left, x_right) @@ -57,7 +61,7 @@ # Collect and plot CL probabilities aw.spectrum_collect("Pcl",dirname) aw.spectrum_plot("Pcl",dirname) - + # Execute extrapolation for single energy ev dirname = os.path.abspath(__file__ + "/../" + "extrapolation") aw.extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname) From 86aa0f0ed79b88647effbf34e2e1626cbca4c27e Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Wed, 9 Jun 2021 18:08:34 +0700 Subject: [PATCH 54/80] minor fixes --- .DS_Store | Bin 14340 -> 12292 bytes examples/.DS_Store | Bin 8196 -> 8196 bytes examples/ADDAWrapper.py | 123 +++++++++++++++--------------- examples/Csca_integration.txt | 43 +++++++++++ examples/demo-EELS-nanorod/run.py | 29 ++++--- examples/demo-EELS-sphere/run.py | 6 +- src/CalculateE.c | 28 ++++--- src/crosssec.c | 18 ----- 8 files changed, 140 insertions(+), 107 deletions(-) create mode 100644 examples/Csca_integration.txt diff --git a/.DS_Store b/.DS_Store index 39609353c0aed3beca1f0527959708500f3a259a..b77782ad9d4d6ec6b68a1294e0a9c63639f58097 100644 GIT binary patch literal 12292 zcmeHNYitx%6h3F#!VDvH%0pmjb)_PR4YsAMln8ELVtKW)g|;Y<*`1M2n9eLavs-FK zt3L((iHh-^7$1rL@D+{v#~3v+CL+Fw8WR)$s6SLR8WZ*0duNy3ZH*5CR-C)J_sl)# z+&gp6+&lMt=Pm$Xd)86t7>~%cYaHn*@*^Nv3Vf^BWsapj1&=HEp`A z%uv;twd=20-@ReuZcWR2=2p|zeJf{n>b~ji)~dZBcceSzI=vY)XPG1YDc8;pJ0z(| z>2@kh%4VBwC#)NVb}HlAcCYJMzU4ZD1HO5{XEN4NiD+Pl=Vts4-r0af{R^$x>>fR7 z*4W!_W;~*b^6{){t!DO|x%1ASA6>Hi@|M+W+XhnZ@UZFl-ZooLns$Fq=w4^g<8)+9 zDvdsm?t49BY<3On28%fREXU|`^kH)sV{g(uzb9=vrg411!pNf9I`zW-oaI?b+uSx{ z8UE0q?xjq}u$;ZysG)g4uE7RHn=Z5$s~5|fp=ed2x>UVX);22IG*NA+T_J1F$(qEg zYE$h>Mbl-iLR1@SuTW$SMP-e8rJ{L?R(X6;WZ{B!YMrWqqKIxfYP)3ZO<9xW`uu#W zk1rROd?5AlMp2uamj@JSBGf@6w8IA2MW6CfI0Q%F0eBXkgXiHbI0hfV=kPUr3%_Co z$~YgRxC~d|YFvj`VLNtU7jD5GycV}&AMV6mxCeDip^d}nVj43zhBx8OcnjW&x8or^ zjCbN)csCx!d+|Pe6d%LK@d2oM=ablUWoeTj`4Yc!40oj6 z%{qp6U4o`w!ZOUHo{<$rR(5L(#>Q5)G&Mw4XN z43FM8cGJO|?-BiB{w~$|{sVfH=){Gxw<$r>Dorw6^v#P$Ce`tB9bz$6ET4QaMf$e& zZSNmAdy9!ZE@et`*?up$VHsK=w7~z`0_^(`rOaqNpyPt_PX`sugkoa9WX9vScVn| zEilmnbBHy;r5ScRJB7Of@~r*i`<|ZuTHEA$#$VD)51n$6mh5a~Pch-1xkSdXU1u-J z*b<*8_k7zQO`BT?n2@{*EO5v{&4S-;yQ$!5Y4PJBlCJoTC%P)pOpbT~rh&KeZrFzf zOhc~XOl2qc9(~=1w-fBxtTKlt>KdRNsGUwJ^5K&9uI^k!9OBP=ci4-II zpur_eBPs{^gsg?)WeuvzK|bMW!D(z#BO*jVSY6y_RZNZK;{}A+1#`_jHByKv1iW=u zMIvQ^0>a`#zk?oWkOdLi48t^t$*d8HbZ?Ml?br@)NY9u(BlI1~^S8({kEIZwg&n#K z%XbUHtxTv{PR^pw6}^=N|7ywg@xwpSS^+3P{z4Gobg=*H@D6-H*#Aqy{@=m(@FV%6ZzKU-U-am%#;V1YheukgpS9lVCz#k=9s*z?(bEHe8rBb8RDz!`N zrCvT#D8vPJho0?EbeRTkqou{Gx0Q zZ_dwNLGk3NIb628SAoxuT72+I_f+l#74Mc+Fv1 z1|DKPvxiPjV|W~`YGz?x#MryXnvj4;8JW#`9JZ1~~%-{~EuhcMnW&Mu74 zZ#V@Qe{P}ob<%ncjLOOCjbBd delta 1980 zcmeH|dr*{B7{=e{uuI<#2l=jvaqH}GlrouXKI=;&FSo-)KoLZKmFC2`Of*ich33# z_&v}2oc_lC4jU0+QFn`z$RS@9`2<&$%V`sljr(osu=tnf2!~xGA~Yu6Q`PBhYxmwF zH$bTR*g&FrQajw&03BpW4kbdC44ObHKM{sVF{D-mCiNXqvU2n6Hm5U74Coh%oiV98 z9%-(wsjcG;V#p9DoQBrI6{_0pb62|Cnz}qa?!u-nx3AvQ-0rRNtaZmu{e60dZr?0} zH8EvwdRE^2MMY)HMx#`HH0PpZb_KZjDArNVt9|mI+N9`4qxEXkJUi#rt3BQp)u)@P zIGo&E)7G@o-KMtal+dQDvbnjg$KC1kw0qUE^Tqr)F3RHs+xEFQ7H93%CA)%$haq4-h>-&(x1q?DImfS)!a_+rH1 zk(6!5G?mX*Bt2C-YBZTG)>JNTGFpnc)0(N1O8;kMIz#?1xTGdJi*V&A@|RrTyjx0wNg8+r>(R@y8jj0PlxG<^#25% zq|@{(ouPBG132PfkiwXdgmgHOflL%gc}h?!#i_^jvIlO28@Hk@B+r`j!mP(;EFQ!I zcn}X^2ln7eDM discard values of g.x and g.y (consider them zero) +min=0 +max=360 +Jmin=2 +Jmax=3 +eps=0 +equiv=true +periodic=true + +# all angles are specified in degrees +# all values are precalculated; so high 'eps' does not decrease computational time, but may decrease accuracy. +# If eps=0, Jmin is not used. + +# Jmin,Jmax are minimum and maximum numbers of refinement stages +# Nmax = 2^Jmax + 1 +# for those with equiv=true Nmax is effectively less by 1 +# total calls of function <= Nmax_theta * Nmax_phi + +# equiv means whether it is assumed that max and min values are completely equivalent. If true only one of them is +# calculated. + +# periodic means whether function is periodic in the integrated interval. If true trapezoid rule is used; it is possible +# that interval is half of the function period. + +# axysymmetrical <=> particle with z - axis of symmetry diff --git a/examples/demo-EELS-nanorod/run.py b/examples/demo-EELS-nanorod/run.py index cde6a3c7..1297a8c2 100755 --- a/examples/demo-EELS-nanorod/run.py +++ b/examples/demo-EELS-nanorod/run.py @@ -10,11 +10,6 @@ mp_file = os.path.abspath(__file__ + "/../../refractive_index/" + "Au_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im ev_range = (0.5,3), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] - ev = 1.95, #[eV]. Used in "scan_" and "extrapolation_" functions. - - spectrumline_startpoint = (10,0), # (x,y) [nm] - spectrumline_endpoint = (10,80), # (x,y) [nm] - spectrumline_points = 15, #how many points, including startpoint and endpoint #Used in "scan_" functions. Beam propagation must be orthogonal to the grid. #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. @@ -25,7 +20,6 @@ #so start and stop coordinates will be adjusted, covering more area than you entered. Obligatory to use "no_vol_cor" with scan. ) -# Not an arg yet, soon to be implemented into ADDA hd = (92.6-7.8)/7.8 # ADDA command line arguments @@ -42,7 +36,7 @@ prop = "0 0 -1", #beam propagation direction vector # Precision and performance - eps = 4, #Residual norm + eps = 2, #Residual norm # Additional options sym = "enf", #Do not simulate second polarization @@ -51,6 +45,8 @@ iter = "qmr2", #Iterative solver pol = "igt_so", #Polarizability prescription int = "igt 3", #Interaction term + Csca = "", #Calculate Csca with the Romberg integral. Needed to properly calculate Cathodoluminesce + alldir_inp = os.path.abspath(__file__ + "/../../Csca_integration.txt") ) ### Executing commands @@ -58,17 +54,20 @@ # Execute spectra simulations for different positions of the beam to find plasmon peaks dirname = os.path.abspath(__file__ + "/../" + "spectrumline") - aw.spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname) - # Collect and plot EELS spectra - aw.spectrumline_collect("Peels",dirname) - aw.spectrumline_plot("Peels",dirname) - aw.spectrumline_collect("Pcl",dirname) - aw.spectrumline_plot("Pcl",dirname) + aw_parameters["spectrumline_startpoint"] = (10,0) # (x,y) [nm] + aw_parameters["spectrumline_endpoint"] = (10,50) # (x,y) [nm] + aw_parameters["spectrumline_points"] = 15 # how many points, including startpoint and endpoint + aw.spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname) # Execute simulation + aw.spectrumline_collect("Peels",dirname) # Collect EELS spectrum + aw.spectrumline_plot("Peels",dirname) # Plot EELS spectrum + aw.spectrumline_collect("Pcl",dirname) # Collect CL spectrum + aw.spectrumline_plot("Pcl",dirname) # Plot CL spectrum # Execute scan of particle's cross-section for single energy ev - dirname = dirname = os.path.abspath(__file__ + "/../" + "scan") + dirname = dirname = os.path.abspath(__file__ + "/../" + "scan2.4") + aw_parameters["ev"] = 2.4 aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) - # Collect and map scanned EELS probabilities on particle's cross-section + # Collect and map scanned EELS/CL probabilities on particle's cross-section aw.scan_collect("Peels",dirname) aw.scan_plot("Peels",dirname) aw.scan_collect("Pcl",dirname) diff --git a/examples/demo-EELS-sphere/run.py b/examples/demo-EELS-sphere/run.py index fcb234b1..6f219186 100755 --- a/examples/demo-EELS-sphere/run.py +++ b/examples/demo-EELS-sphere/run.py @@ -38,7 +38,7 @@ prop = "0 0 -1", #beam propagation direction vector # Precision and performance - eps = 4, #Residual norm + eps = 2, #Residual norm # Additional options sym = "enf", #Do not simulate second polarization @@ -46,7 +46,9 @@ no_vol_cor = "", #Disable volume correction iter = "qmr2", #Iterative solver pol = "igt_so", #Polarizability prescription - int = "igt 5", #Interaction term + int = "igt 3", #Interaction term + Csca = "", #Calculate Csca with the Romberg integral. Needed to properly calculate Cathodoluminesce + alldir_inp = os.path.abspath(__file__ + "/../../Csca_integration.txt") ) ### Executing commands diff --git a/src/CalculateE.c b/src/CalculateE.c index 1398d5b1..c70ca84a 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -748,12 +748,16 @@ static void CalcIntegralScatQuantities(const enum incpol which) } } else { // not orient_avg - if (beamtype==B_DIPOLE || beamtype==B_ELECTRON) Cenh=EnhCross(); // this is here to be run by all processors + if (IFROOT) { SnprintfErr(ONE_POS,fname_cs,MAX_FNAME,"%s/"F_CS"%s",directory,f_suf); CCfile=FOpenErr(fname_cs,"w",ONE_POS); if (calc_Cext) PrintBoth(CCfile,"Cext\t= "GFORM"\nQext\t= "GFORM"\n",Cext,Cext*inv_G); if (calc_Cabs) PrintBoth(CCfile,"Cabs\t= "GFORM"\nQabs\t= "GFORM"\n",Cabs,Cabs*inv_G); + if (beamtype==B_DIPOLE || beamtype==B_ELECTRON) { + Cenh=EnhCross(); // this is here to be run by all processors + PrintBoth(CCfile,"Cenh\t= "GFORM"\nQenh\t= "GFORM"\n",Cenh,Cenh*inv_G); + } if (beamtype==B_DIPOLE) { double self=1; if (surface) self+=C0dipole_refl/C0dipole; @@ -770,27 +774,29 @@ static void CalcIntegralScatQuantities(const enum incpol which) } if (surface) PrintBoth(CCfile,"Surface\t= "GFORM"\n",self); } + if (all_dir) fprintf(CCfile,"\nIntegration\n\n"); + if (calc_Csca) { + Csca=ScaCross(f_suf); + PrintBoth(CCfile,"Csca\t= "GFORM"\nQsca\t= "GFORM"\n",Csca,Csca*inv_G); + } if (beamtype==B_ELECTRON) { double Peels, Pcl, Crad; double hbar = 1.054571817e-27; double hbar_ev = 6.582119569e-16; - Crad = Cenh - Cabs; - PrintBoth(CCfile,"Cenh\t= "EFORM"\n",Cenh); - PrintBoth(CCfile,"Crad\t= "EFORM"\n",Crad); fprintf(CCfile,"\nEELS and Cathodoluminescence\n\n"); printf("\nEELS and Cathodoluminescence:\n"); Peels = Cenh/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); Peels *= 1e-21; //(nm)^3 -> (cm)^3 - Pcl = Crad/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); - Pcl *= 1e-21; //(nm)^3 -> (cm)^3 PrintBoth(CCfile,"Peels\t= "EFORM"\n",Peels); + + //Csca = Cext-Cabs; + //PrintBoth(CCfile,"Csca=Cext-Cabs\t= "GFORM"\nQsca\t= "GFORM"\n",Csca,Csca*inv_G); + if (calc_Csca) Pcl = (Cenh - (Cext - Csca))/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); + else Pcl = (Cenh - Cabs)/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); + Pcl *= 1e-21; //(nm)^3 -> (cm)^3 PrintBoth(CCfile,"Pcl\t= "EFORM"\n",Pcl); } - if (all_dir) fprintf(CCfile,"\nIntegration\n\n"); - if (calc_Csca) { - Csca=ScaCross(f_suf); - PrintBoth(CCfile,"Csca\t= "GFORM"\nQsca\t= "GFORM"\n",Csca,Csca*inv_G); - } + if (calc_vec) { AsymParm_x(dummy,f_suf); AsymParm_y(dummy+1,f_suf); diff --git a/src/crosssec.c b/src/crosssec.c index 1700873b..a7762799 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -825,24 +825,6 @@ void CalcField(doublecomplex ebuff[static restrict 3], // where to write calcula //====================================================================================================================== -double EELSProb() -// Calculate the EELS Probability -{ - double sum = 0; - double h_cgs = 1.054571817e-27; - double h_ev = 6.582119569e-16; - size_t i; - - for (i=0;i (cm)^3 - - return sum; -} - -//====================================================================================================================== - double ExtCross(const double * restrict incPol) // Calculate the Extinction cross-section { From 347964ae2f0006555551afe8db8a9b5ef6747cf7 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Thu, 29 Jul 2021 17:29:31 +0700 Subject: [PATCH 55/80] ADDA Wrapper plots now uses Arial font --- .DS_Store | Bin 12292 -> 14340 bytes examples/.DS_Store | Bin 8196 -> 8196 bytes examples/ADDAWrapper.py | 11 ++++------- examples/demo-EELS-nanorod/run.py | 2 +- src/.DS_Store | Bin 8196 -> 10244 bytes 5 files changed, 5 insertions(+), 8 deletions(-) diff --git a/.DS_Store b/.DS_Store index b77782ad9d4d6ec6b68a1294e0a9c63639f58097..e0328ce1b65c6516f0d0bb0310f88cb4acebf6e8 100644 GIT binary patch literal 14340 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--- a/examples/ADDAWrapper.py +++ b/examples/ADDAWrapper.py @@ -161,6 +161,7 @@ def plot_setrcparams(): MEDIUM_SIZE = 14 BIGGER_SIZE = 16 + plt.rc('font', **{'family': 'serif', 'serif': 'Arial'}) plt.rc('font', size=SMALL_SIZE) # controls default text sizes plt.rc('axes', titlesize=SMALL_SIZE) # fontsize of the axes title plt.rc('axes', labelsize=MEDIUM_SIZE) # fontsize of the x and y labels @@ -279,7 +280,6 @@ def spectrumline_plot(match, dirname, average=False): fig2,ax2 = plot_create() ax2.set_ylabel(label_for_plot(match)) - xs = data[5:,0] #print(xs) ys2 = np.zeros(np.shape(data.T[0][5:])) @@ -295,6 +295,7 @@ def spectrumline_plot(match, dirname, average=False): ax1.set_xlim([min(xs),max(xs)]) ax2.set_xlim([min(xs),max(xs)]) ax2.plot(xs, ys2, color=color_for_plot(match), linewidth=3) + #ax1.set_yscale('log') plot_setaspect(ax1) plot_setaspect(ax2) fig1.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') @@ -379,13 +380,13 @@ def extrapolation_collect(match, dirname): def extrapolation_plot(match, dirname): data = np.genfromtxt(f"{dirname}/{match}.csv",delimiter=',')[1:] fig,ax = plot_create() - ax.plot(data[:,1], data[:,2], label=label_for_plot(match)+" (simulated)", color=color_for_plot(match), marker="o", linestyle="none") + ax.plot(data[:,1], data[:,2], label=label_for_plot(match)+" (simulated)", color=color_for_plot(match), marker="o", markersize=12, linestyle="none", zorder=2) ys_fitted = np.linspace(data[:,1][0],0,100) results_fit = np.genfromtxt(f"{dirname}/{match}_fit.csv",delimiter=',')[1:] a = results_fit[:,0] error = results_fit[:,1] points_fitted = a[0] + a[1]*ys_fitted + a[2]*ys_fitted**2 - ax.plot(ys_fitted, points_fitted, label=label_for_plot(match)+" (fit)", color="black", linewidth=3) + ax.plot(ys_fitted, points_fitted, label=label_for_plot(match)+" (fit)", color="black", linewidth=3, zorder=3) ax.errorbar(0, a[0], yerr=error[0], color="black", linestyle="", marker="s", capsize=3, barsabove=True, label = "Error bar") ax.set_xlabel("y = kd|m|") ax.legend() @@ -547,9 +548,6 @@ def scan_collect(match, dirname): xy = dir_i.split("_") xs.append(float(xy[0])) ys.append(float(xy[1])) - # if dir_i == "7.799999999999999_34.612500000000004" or dir_i == "7.799999999999999_34.6125": - # print(dir_i) - # return values.append(parse_value(f"{dirname}/{dir_i}/CrossSec-Y",match)) with open(f"{dirname}/{match}.csv", 'w') as file: writer = csv.writer(file, delimiter=',') @@ -591,7 +589,6 @@ def scan_plot(match, dirname, details=True): else: plt.axis('off') - plt.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') print_log(f"Saved {dirname}/{match}.pdf") diff --git a/examples/demo-EELS-nanorod/run.py b/examples/demo-EELS-nanorod/run.py index 1297a8c2..5814e4ad 100755 --- a/examples/demo-EELS-nanorod/run.py +++ b/examples/demo-EELS-nanorod/run.py @@ -64,7 +64,7 @@ aw.spectrumline_plot("Pcl",dirname) # Plot CL spectrum # Execute scan of particle's cross-section for single energy ev - dirname = dirname = os.path.abspath(__file__ + "/../" + "scan2.4") + dirname = os.path.abspath(__file__ + "/../" + "scan2.4") aw_parameters["ev"] = 2.4 aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) # Collect and map scanned EELS/CL probabilities on particle's cross-section diff --git a/src/.DS_Store b/src/.DS_Store index 8cf448d773b04eefec96c89298c2ab1246583de4..27c9c6227e3dc10dd4fac2485dd2cd39ad841e0b 100644 GIT binary patch literal 10244 zcmeHMTWl3Y7@luiVAmD8EtkU5;*kpFa)PJOLLmaDr&KHjT4|vdE@jU-3*ETgEob+% zlv1odit^|MW4t^VF9|OKMx(wMqa?;etcpYpiHR@zq9QLQ#(#FUr7iek)FAF8Gyh!v ze`fw~zkfF~%NRo{pRHmn#u$?+bE(})#Z3|)=lO;tg+0?rg6vs(!0SufZkpN`ZqSZ8 zA_O7?A_O7?A_O7?ZUqGBo6VD~3K^9V0ucfc0^_m&s6$2pPOOs0fY#BnzoK zNL1H&g=8$0$xx06Nh6dXOi2n;ghvbrbLx+UddX0Z2r0}N!ovr`l@Xp$5Uft~#{zYR zq>xb=ArK*OBLe*FUdRqHm*tp0@%*0dvn|h0B))`HP&jS+3|UcRWu~&fwZ|Q3^$kDo zrHtHO-fA)Yo^)7mb6tD9Zlw2E=0LYLr`~mZ!*a}AU~FYgQrXvTIazlg<>sBN7tGTt z27-mUwfRFs>k_NuvDH;o!|~Wq?V9R%tfr=Rcvz83msD+RJlH#UZ0Pv#iD!gQ2;U2= zXo`=gCpy^QnsaQ|IZSw`*1>;<2iA)!gm%yk5O#?O$>`bkFws>&2~1 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insertions(+), 12 deletions(-) diff --git a/.DS_Store b/.DS_Store index e0328ce1b65c6516f0d0bb0310f88cb4acebf6e8..9a2dcec17a4fbe1654019eeba385954557b31524 100644 GIT binary patch delta 100 zcmZoEXepTB&uF_bV7EM@(q z$f|(q^?<4?J#+GtlXCKtfa-w80M#%s==}!+Ad7)Pgu$7im?0Txc05BSLmop3Ln=c$ z*sc;FKOZQf2NbJdC_yu4J;WR~kVy;-lQ#;g$)KuWl!d53D41*{(9dCFWT~TIWNA40 zs)*xeEjbm g#*~h(V6&ZwKhtJ*iEk{E<%Pv3^NH}&&LSTs0EhL7P5=M^ delta 145 zcmZp1XmOa}FDk^qz`)4BAi%(&%is!xJ`BMOx*H3pu}^H^-OSFx!oessd4ho2W)s{vEItnHh2AgLKW-v~67RD|+IaUJuF>Y)qX9NJkye2OI diff --git a/examples/ADDAWrapper.py b/examples/ADDAWrapper.py index feab14b8..e5a47968 100755 --- a/examples/ADDAWrapper.py +++ b/examples/ADDAWrapper.py @@ -178,8 +178,8 @@ def spectrum_plot(match,dirname): ax.set_ylabel(label_for_plot(match)) #ax.legend() plot_setaspect(ax) - fig.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') - print_log(f"Saved {dirname}/{match}.pdf") + fig.savefig(f"{dirname}/{match}.svg", bbox_inches='tight') + print_log(f"Saved {dirname}/{match}.svg") def spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname): aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) @@ -298,10 +298,10 @@ def spectrumline_plot(match, dirname, average=False): #ax1.set_yscale('log') plot_setaspect(ax1) plot_setaspect(ax2) - fig1.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') - print_log(f"Saved {dirname}/{match}.pdf") - fig2.savefig(f"{dirname}/{match}_averaged.pdf", bbox_inches='tight') - print_log(f"Saved {dirname}/{match}_averaged.pdf") + fig1.savefig(f"{dirname}/{match}.svg", bbox_inches='tight') + print_log(f"Saved {dirname}/{match}.svg") + fig2.savefig(f"{dirname}/{match}_averaged.svg", bbox_inches='tight') + print_log(f"Saved {dirname}/{match}_averaged.svg") def extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) @@ -391,8 +391,8 @@ def extrapolation_plot(match, dirname): ax.set_xlabel("y = kd|m|") ax.legend() plot_setaspect(ax) - plt.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') - print_log(f"Saved {dirname}/{match}.pdf") + plt.savefig(f"{dirname}/{match}.svg", bbox_inches='tight') + print_log(f"Saved {dirname}/{match}.svg") def spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) @@ -481,8 +481,8 @@ def spectrum_with_extrapolation_plot(match,dirname): ax.set_xlim([min(data[:,0]),max(data[:,0])]) ax.legend() plot_setaspect(ax) - plt.savefig(f"{dirname}/{match}_fit.pdf", bbox_inches='tight') - print_log(f"Saved {dirname}/{match}_fit.pdf") + plt.savefig(f"{dirname}/{match}_fit.svg", bbox_inches='tight') + print_log(f"Saved {dirname}/{match}_fit.svg") def scan_execute(aw_parameters,adda_cmdlineargs,dirname): aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) @@ -589,6 +589,6 @@ def scan_plot(match, dirname, details=True): else: plt.axis('off') - plt.savefig(f"{dirname}/{match}.pdf", bbox_inches='tight') - print_log(f"Saved {dirname}/{match}.pdf") + plt.savefig(f"{dirname}/{match}.svg", bbox_inches='tight') + print_log(f"Saved {dirname}/{match}.svg") From 86a30f8ade9794d24ef1fd64ac206f602a145392 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Tue, 3 Aug 2021 20:32:05 +0700 Subject: [PATCH 57/80] -beam_center option introduced introduced -beam_center as a separate option. Also adapted ADDA Wrapper to use -beam_center. Increased ADDA Wrapper version to 0.6 --- .DS_Store | Bin 14340 -> 14340 bytes examples/.DS_Store | Bin 8196 -> 8196 bytes examples/ADDAWrapper.py | 71 ++++++++++++++++-------------- examples/Readme.txt | 4 +- examples/demo-EELS-nanorod/run.py | 5 ++- examples/demo-EELS-sphere/run.py | 5 ++- src/.DS_Store | Bin 10244 -> 10244 bytes src/ExpCount | 1 - src/GenerateB.c | 23 +++++++--- src/param.c | 40 ++++++++++++++--- 10 files changed, 96 insertions(+), 53 deletions(-) delete mode 100644 src/ExpCount diff --git a/.DS_Store b/.DS_Store index 9a2dcec17a4fbe1654019eeba385954557b31524..24b725acfb564f364c750a7aa682a79c8c75e0b1 100644 GIT binary patch delta 758 zcmc)IOGuPa6u|NGKb0Cr$UJh0hQ_qin8nvLFAc;%=s{&UWP+fU&0-df)68U)i4{gk zR@AqNp35SM%#rA^ERCXsh=?G9j2={mt2Vai3N5Ntwdro|;%?6WcTaDsH#KCdoqOgtCE7cZvBciEOMX4%o;b5; zpJlIddwWW2tsl)iv6nTeQipoEQ5yg9XL;e`)YS#^r-C_+|{| z;>1Ha7Ex+g%?9dCb&Sol(8^ZRK3$$9#ZEHpqubQ)=O9Pv=Qt-gX#~z110%rYGOjSd zRc>&TTioU@_Za0q4~)rEUhx e6oh`-j@;DZsM_n@#eew2|GTbYWX|vN&(`mx55PPC delta 723 zcmbu+O-R#m9LMqR`xoej9)>obLX>HuFw#x4i5=#}hlLnS%(P3y#Q88i7?}`D8cO0N z|LS#O1l2*Ubt{!5yNHM&fkqKNU+kinMUlk1w*~zwXBaD)2gziYapd=PH4SKQWI5gFb>x6Ax-H~;?b0vR{YVF zqM6C>5Bepeg)*jRj4Q!(v&j`;K~3GN@Ter`jODy+UL#|{jcOvsHMx+u+{_k=NBfmH zkI7QLX_1H7!s)_d-uWx^S(tvrq|?!WUT3ZwmWf21q>1=RfJ8`=Y$FHBaWY1(k$WUV zo{?AN9ho9u0ZVH1)_VF+mqV>k9- zFZSUWPT(X?;WW--0+(?Gw>@}-$9RILc#hYY#2b9XCw#^fzSCk_LQAQYR?`|X|-PVQ*z_$3j`K z^P+sr8XaC);wXH4Y?&+$z>9NsTa~q$ITjujGrAaO~mZTTbX7i5yW7uG+7 z^-P#xMLk?tjApc96}p7(8icSOeTWL4AP7If>qJiK3?=Q(_yzEEH2 z`UNxdRu~t}x{I3};l`%sEnBw>(G}Mkv}h!uC$%+^gcdj4mc3R>QrEicV+p;ZJ>H~s z#${EF2bKcHxiN0p0B)4zd+K;NuJ6}GL{ZZgv&buRa~|HUx3`J7noT@j?r4lgTD7QX zQk1{<6(%B^#Ht@Qf?DO5}z@=<_VC`LUrK*#AUjnGXR zrAPFf#%Yq?(ZS43mxb} zH};_iN6^0(M{x{;IDsLY!+Bi89o)q|+{a_Qz!*|^jW>9UNqoRpe8Ut|n3-8vKAX!* znTM@lKIUg3Bd;JJrCt7Y>jS~MKa!ql(B1t1(^bli8#bq(dtFOZ z$u4p-F?YKvR7D{BspKnFc>s}{b~=g*t9UUNB+rqVuW{8X;)x;@Wp?#nSwE#Qnvm8X zrS%WwK!F{zFb|8c9938)b!$+Iji|>aX*@05f*pupC!*LRm1F3{0UX33^x`o3G2oWg w)6yq#3a4=fmv9+Za23NC!6 [ ]","3rd order approximation of the Gaussian beam (by Davis). The beam width is " "obligatory and x, y, z coordinates of the center of the beam (in laboratory reference frame) are optional " "(zero, by default). All arguments are in um.",UNDEF,B_DAVIS3}, - {"dipole"," ","Field of a unit point dipole placed at x, y, z coordinates (in laboratory reference " + {"dipole","[ ]","Field of a unit point dipole placed at x, y, z coordinates (in laboratory reference " "frame). All arguments are in um. Orientation of the dipole is determined by -prop command line option." - "Implies '-scat_matr none'. If '-surf' is used, dipole position should be above the surface.",3,B_DIPOLE}, - {"electron"," ","Field of an electron with keV energy moving along z-axis through " - "the point (,,) (in laboratory reference frame). Energy argument is in keV, all coordinate arguments are in nm." - "Propagation direction of the beam is determined by -prop command line option.",4,B_ELECTRON}, + "Implies '-scat_matr none'. If '-surf' is used, dipole position should be above the surface.",UNDEF,B_DIPOLE}, + {"electron","","Field of an electron with in keV." + "Center of the beam coordinates are determined by -beam_center command line option. All coordinate arguments are in nm.\n" + "Propagation direction of the beam is determined by -prop command line option.\n",1,B_ELECTRON}, {"lminus"," [ ]","Simplest approximation of the Gaussian beam. The beam width is obligatory and " "x, y, z coordinates of the center of the beam (in laboratory reference frame) are optional (zero, by" " default). All arguments are in um.",UNDEF,B_LMINUS}, @@ -347,6 +350,7 @@ void InitBeam(void); PARSE_FUNC(alldir_inp); PARSE_FUNC(anisotr); PARSE_FUNC(asym); +PARSE_FUNC(beam_center); PARSE_FUNC(beam); PARSE_FUNC(chp_dir); PARSE_FUNC(chp_load); @@ -426,6 +430,8 @@ static struct opt_struct options[]={ "reference frame). '-m' then accepts 6 arguments per each domain. Can not be used with '-pol cldr', all SO " "formulations, and '-rect_dip'.",0,NULL}, {PAR(asym),"","Calculate the asymmetry vector. Implies '-Csca' and '-vec'",0,NULL}, + {PAR(beam_center)," ","Center of the beam." + "Default: 0 0 0",3,NULL}, {PAR(beam)," []","Sets the incident beam, either predefined or 'read' from file. All parameters of " "predefined beam types (if present) are floats.\n" "Default: plane",UNDEF,beam_opt}, @@ -990,6 +996,14 @@ PARSE_FUNC(asym) calc_vec = true; calc_Csca = true; } +PARSE_FUNC(beam_center) +{ + if (Narg!=3) NargError(Narg,"-beam_center requires 3 arguments"); + use_beam_center = true; + ScanDoubleError(argv[1],&beam_center_0[0]); + ScanDoubleError(argv[2],&beam_center_0[1]); + ScanDoubleError(argv[3],&beam_center_0[2]); +} PARSE_FUNC(beam) { int i,j,need; @@ -1010,7 +1024,14 @@ PARSE_FUNC(beam) switch (beamtype) { case B_LMINUS: case B_DAVIS3: - case B_BARTON5: if (Narg!=1 && Narg!=4) NargError(Narg,"1 or 4"); break; + case B_BARTON5: + if (Narg!=1 && Narg!=4) NargError(Narg,"1 or 4"); + if (Narg==4) use_beam_subopt=true; + break; + case B_DIPOLE: + if (Narg!=0 && Narg!=3) NargError(Narg,"0 or 3"); + if (Narg==3) use_beam_subopt=true; + break; default: TestNarg(Narg,need); break; } /* TO ADD NEW BEAM @@ -1917,6 +1938,11 @@ void InitVariables(void) directory=""; lambda=TWO_PI; mhost=1; + use_beam_center=false; + use_beam_subopt=false; + beam_center_0[0]=0; + beam_center_0[1]=0; + beam_center_0[2]=0; // initialize ref_index of scatterer Nmat=Nmat_given=1; abs_ref_index[0]=1.5; @@ -2207,7 +2233,7 @@ void VariablesInterconnect(void) } if (cimag(mhost)!=0) { // currently a lot of limitations for the absorbing medium if (beamtype!=B_PLANE && beamtype!=B_ELECTRON) PrintError("Non-zero imaginary part of medium refractive index (mhost)" - " can be used only with plane incident wave"); + " can be used only with plane/electron incident field"); if (rectDip) PrintError("Currently non-zero imaginary part of medium refractive index (mhost)" " is incompatible with rect_dip option"); if (surface) PrintError("Currently non-zero imaginary part of medium refractive index (mhost)" From c64dcacb863cbfda77143effa0eea166ad7bd34a Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Sun, 8 Aug 2021 10:55:29 +0700 Subject: [PATCH 58/80] Added -beam_center support for plane waves --- .DS_Store | Bin 14340 -> 14340 bytes src/GenerateB.c | 8 +++++--- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/.DS_Store b/.DS_Store index 24b725acfb564f364c750a7aa682a79c8c75e0b1..08909451846cbeba698d7ae3108e2daff3cca274 100644 GIT binary patch delta 119 zcmZoEXepTB&uG6fV7EM@%4Qw~Ddx$_suL!=sCY~kRh}Ws!H~j`%238o!jKPyISj>R z!9{sF`FZIK3=E8$S1EHaaTpt$=_nW(nonLY;JEp>ss+1rpQQH?tdjV_^d+Vo096R$XDTj#@ud6(0) PrintError("Perfectly reflecting surface ('-surf ... inf') is incompatible " @@ -379,7 +379,9 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light } else for (i=0;i Date: Mon, 9 Aug 2021 21:54:17 +0700 Subject: [PATCH 59/80] Added -beam_center description to -h and logging alongside the beam propagation --- .DS_Store | Bin 14340 -> 14340 bytes src/.DS_Store | Bin 10244 -> 10244 bytes src/GenerateB.c | 2 +- src/param.c | 8 ++++++-- 4 files changed, 7 insertions(+), 3 deletions(-) diff --git a/.DS_Store b/.DS_Store index 08909451846cbeba698d7ae3108e2daff3cca274..15a356d9cf4516358621bb16893900887681537f 100644 GIT binary patch delta 55 ucmZoEXerpRScuu!zL=AD8NKm)VK4ah%9DNX9NHS)DWlu delta 55 xcmZoEXerpRScuuk%w+O<0mseHg{}y57#o}EC>R-xAUWjEM`$>1ON$C5WoNc diff --git a/src/.DS_Store b/src/.DS_Store index 43bd3804bce38757aee595896c4b254037f4221c..ac16a1e1c4f61d4669e20cc0f19e4dfbb3be11d1 100644 GIT binary patch delta 897 zcmeIuOGs2<7>Duq`GhXcNXH=^Eh2CrBBYsVAY8NuD-J+Jhn}`3q{G}qP$lySBMko-n zA7m$7?%Eo&J`t}pJGEWti3RHnqcy2d>&B>Mw&{|nrIU4rr_I#u<;|9vh$pLcOVX(? z9FVn34|^=SZ`@rQzVLzduWvmfRq<$(-oA5V{wcCe_Q*adlCV@sOcK&7*QHOM%PSd@ zxAH+g$*j!Dy!@60StbKFIe5tiDSXPG0SG&}1bx`?Lkt$ZDs$50v z9XS;)_sM?+%go*SpTXYAw0w5Je#tyraAB~Q{RB8nn4=tXh{`xcHD{=GoK}^}VqCza z0gG0Ls)J50k>WB}xax4(4%jN!J^C5oK2I3rDbIMpONJQcwF5ZLdp`1oujxszKPzif L>hDtaq&K(%MsV5r delta 786 zcmd_mPe{{o9LDj_`(v7-rkm4wNYX@vATkln0`uS@NpdQwAmq#@?9gW0RPYZ*7!~=4 z`duVTh(M(X{1cUV)C|Rh7$QLg8ihoOAauz?U-8sYI`&+i!*hCGJ+2uvP=s=VzU>qByq%^`n>saN(8I#gyI zcO34{EY8`RV10T z6mps~l;EO*O6qWPnMST~l>i}HXr-H*+~PKOxX%L~@`z#1jxx>!lgzNl67N}Nl{MD+ z!ViA3$riu$fJSPRrfP;B)lALT0xi~3t<)NITM5Y(&h!6Zp(zLVYw=OmWy4tP7>h$B zkxDi>oT7+xT%g>%ui_$?sHedg>1Tj@Mq!oz5v;KD ","Center of the beam." + {PAR(beam_center)," ","Sets the center of the beam with respect to the initial point in time. " + "For plane, Gaussian, and Bessel field it determines the phase in space. " + "For a dipole and an electron it determines the position in space.\n" "Default: 0 0 0",3,NULL}, {PAR(beam)," []","Sets the incident beam, either predefined or 'read' from file. All parameters of " "predefined beam types (if present) are floats.\n" @@ -609,7 +611,8 @@ static struct opt_struct options[]={ {PAR(prognosis),"","Do not actually perform simulation (not even memory allocation) but only estimate the required " "RAM. Implies '-test'.",0,NULL}, {PAR(prop)," ","Sets propagation direction of incident radiation, float. Normalization (to the unity " - "vector) is performed automatically. For point-dipole incident beam this determines its direction.\n" + "vector) is performed automatically. For point-dipole incident beam this determines its direction." + "For electron incident beam this determines electron propagation direction.\n" "Default: 0 0 1",3,NULL}, {PAR(recalc_resid),"","Recalculate residual at the end of iterative solver.",0,NULL}, {PAR(rect_dip)," ","Use rectangular-cuboid dipoles. Three arguments are the relative dipole sizes along " @@ -2499,6 +2502,7 @@ void PrintInfo(void) fprintf(logfile,"Volume-equivalent size parameter: "GFORM"\n",ka_eq); // log incident beam and polarization fprintf(logfile,"\n---In laboratory reference frame:---\nIncident beam: %s\n",beam_descr); + fprintf(logfile,"Incident beam center position: "GFORMDEF3V"\n",COMP3V(beam_center_0)); fprintf(logfile,"Incident propagation vector: "GFORMDEF3V"\n",COMP3V(prop_0)); if (beamtype==B_DIPOLE) fprintf(logfile,"(dipole orientation)\n"); else { // polarizations are not shown for dipole incident field From 595e344cd38a9f90b112b22c53739580e7c8eb5d Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Tue, 24 Aug 2021 16:25:07 +0700 Subject: [PATCH 60/80] Gaussian beam fix for -beam_center --- .DS_Store | Bin 14340 -> 14340 bytes examples/.DS_Store | Bin 8196 -> 8196 bytes .../__pycache__/ADDAWrapper.cpython-38.pyc | Bin 0 -> 21319 bytes src/.DS_Store | Bin 10244 -> 10244 bytes src/GenerateB.c | 5 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or y polarized incident light vCopy(incPolY,ey); } - //printf("beam_center_0 = "EFORM3V"\n",COMP3V(beam_center_0)); + printf("beam_center_0 = "EFORM3V"\n",COMP3V(beam_center_0)); + printf("beam_center = "EFORM3V"\n",COMP3V(beam_center)); switch (beamtype) { case B_PLANE: // plane is separate to be fast (for non-surface) From c3afaaba8c7de6efa11604d4aff74465d1b95614 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Thu, 11 Nov 2021 13:49:26 +0700 Subject: [PATCH 61/80] preparing merge from upsatream --- .DS_Store | Bin 14340 -> 14340 bytes src/.DS_Store | Bin 10244 -> 8196 bytes src/ExpCount | 1 + src/Makefile | 19 ++++++++++++++----- 4 files changed, 15 insertions(+), 5 deletions(-) create mode 100644 src/ExpCount diff --git a/.DS_Store b/.DS_Store index 8a7a6d924fa5b7e2f3fbf1be596d1bc263d495db..d1e35dea4a7dd47fb363c20f7f0d2ed468ae638b 100644 GIT binary patch delta 729 zcmZoEXerpBETFVKsURn_xWvHV8Y2@k3o9Et2RjEhM{ICLetB?7Vo7PS)8s^DA1@Bh 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b/src/.DS_Store deleted file mode 100644 index be3d54e756f27223d43dcd56bf9487b3a865223b..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 8196 zcmeHMTWl3Y7@lui%C24L7FsAv3kQx$#70`=(t_aW1*P1IJuNK-Y4@C6V8eE|oZWMZ z*2c!fC|;va##`c(Mk7(<-A5HKQ6IEwFvdiT#uzmu8ejCme|GjjFW{4jiaW{7zw=+_ z^3V6roSDNILu=k_WUPiUCR65AE2rW-iOYGOk)()IMigYvG9&(Q#_=*#e`SVt%!oY@ zdm#2e?19(=u?PMQ9-uRuC;0;BzL3Uc?19(=|4R?>{UJe_(^N#q1r4_jD#9xO(NbcE ziM}=dK{OH3R7A%GB?%=6Q=-BY(G>&2ocM`IFBQ>oL4`R(booHkGol*`!rrOdLsFJ%Xr$8s!~e1FdjJGLJ*G<*iBq;yuwEd;V6D+AiX z(a|;Qn(GryjbrtR(dN|+^@%l24P#@9T%BCCv1{OnGvs>5#S9Sb0&LE-8QnE`I)!x3 zbv*YF@wk2o^O?ntUL2E*Cgb>pHu2(8vbMNlUldnNxujg3qj&f0>FrYow0Q+un$F?C z_FR9DmGg-XXcay!VMo?;cjqiF@6CEne#rF)w92gEWb=*@SS^l|wr{qGSK()Kp5yHH ze4973w=b}c1za{m)YtEOxu7jfNpdJDF1XB=y<;b$$^wB18JBeoeF?k5bnfql@na*9%k`fk@4 zvL@zLY85q$biFU1v5)5M;3h38%OSUJiLUN9sqdYh$*oN7C0Pk2%a`c-J}zm?SyY;l z!R0G-wcDpjYDT1ZWxc9)A0aSnz9LK;8dbf=F*25;nTqIV?K)NOEeJnr+auy|!2E$cIrdEp8NER0*^kp*D zAnFPo(RFM!YiB#yAZ-_;>|XW|dxE{l-exD+r|c{C9XrE*10bOUWhh4#>aY|EEW=8y zM>95HBigYWH=qmqFo+DYFfoK20_0J^t+*X`;7%OJgLoK^;xRmqC-EGf#|wA^@8bh} zh>!3&zQ$>MgCFq|e#RO6E|p5Nq%x^SS|%-*lF~Y9y_AwVq%Nsf8Wcm9iu*->acU9Y zAbKv8qQ^_=#Q8(1_WG?I+qVCALh0084wv~=)e9CTctkaAYB>u&fz~2GC&NC(`jiL> zu^wV!8cruD#1_}qsY{E&DME5mh*FSP$7BjiMVl?Om#de`6eQX#QC*>4Ayas0WujVN zdzDN9sYzi~ZLGaop|I0RM76$ly&`K6l@01O3I(86Iv$7y;UwO{dxZ8+@Fl**5BOyohIdZI zFn&FU;b|w{RK*#!62YnA_x~*ye*d3g7c*iH#2&bKJb=>nbbBk!r+7+EpBlewCnyh6 z=85Z#3mTeGG36nE>SzBjr0)c&a+_2{#|0%0rGNAxKr(0q@%it@=Rf=FU$+ Date: Thu, 16 Dec 2021 06:34:10 +0700 Subject: [PATCH 64/80] examples updated to igt_so --- examples/demo-EELS-nanorod/run.py | 2 +- examples/demo-EELS-sphere/run.py | 2 +- src/Makefile | 6 +- src/fort/bessel.f90 | 588 ++++++++++++++++++++++++++++++ 4 files changed, 594 insertions(+), 4 deletions(-) diff --git a/examples/demo-EELS-nanorod/run.py b/examples/demo-EELS-nanorod/run.py index 9f80cbdb..b44cc549 100755 --- a/examples/demo-EELS-nanorod/run.py +++ b/examples/demo-EELS-nanorod/run.py @@ -45,7 +45,7 @@ no_vol_cor = "", #Disable volume correction iter = "qmr2", #Iterative solver pol = "igt_so", #Polarizability prescription - int = "igt 3", #Interaction term + int = "igt_so", #Interaction term Csca = "", #Calculate Csca with the Romberg integral. Needed to properly calculate Cathodoluminesce alldir_inp = os.path.abspath(__file__ + "/../../Csca_integration.txt") ) diff --git a/examples/demo-EELS-sphere/run.py b/examples/demo-EELS-sphere/run.py index 2313db37..8eb4360a 100755 --- a/examples/demo-EELS-sphere/run.py +++ b/examples/demo-EELS-sphere/run.py @@ -47,7 +47,7 @@ no_vol_cor = "", #Disable volume correction iter = "qmr2", #Iterative solver pol = "igt_so", #Polarizability prescription - int = "igt 3", #Interaction term + int = "igt_so", #Interaction term Csca = "", #Calculate Csca with the Romberg integral. Needed to properly calculate Cathodoluminesce alldir_inp = os.path.abspath(__file__ + "/../../Csca_integration.txt") ) diff --git a/src/Makefile b/src/Makefile index dbf62f0d..d02d9998 100644 --- a/src/Makefile +++ b/src/Makefile @@ -175,12 +175,14 @@ override EXTRA_FLAGS += #FFTW3_LIB_PATH := $(HOME)/lib #FFTW3_INC_PATH := "$(abspath ./../lib)" #FFTW3_LIB_PATH := "$(abspath ./../lib)" +FFTW3_INC_PATH := "/opt/homebrew/include" +FFTW3_LIB_PATH := "/opt/homebrew/lib" # --Fortran library path-- # If your environment does not specify search path for Fortran libraries, you may get errors during linking of ADDA. # For instance, this may happen on macOS. Then uncomment the following line and modify the path if needed. # This variable can also be defined in the enviroment or in the command line of make (see explanation above for OPTIONS) -#FORT_LIB_PATH := /usr/local/gfortran/lib +FORT_LIB_PATH := /usr/local/gfortran/lib #======================================================================================================================= # !!! End of control section. Everything below is not designed to be modified by user. However, advanced users may wish @@ -547,4 +549,4 @@ cleanrunsmpi: cleanrunsocl: @echo "Removing output of OpenCL version of ADDA" - cd $(OCL) && rm -f -r ExpCount run???_* test???_* \ No newline at end of file + cd $(OCL) && rm -f -r ExpCount run???_* test???_* diff --git a/src/fort/bessel.f90 b/src/fort/bessel.f90 index 6609b381..2d702717 100644 --- a/src/fort/bessel.f90 +++ b/src/fort/bessel.f90 @@ -302,3 +302,591 @@ subroutine cik01 ( z, cbi0, cdi0, cbi1, cdi1, cbk0, cdk0, cbk1, cdk1 ) return end +subroutine jy01b ( x, bj0, dj0, bj1, dj1, by0, dy0, by1, dy1 ) + +!*****************************************************************************80 +! +!! JY01B computes Bessel functions J0(x), J1(x), Y0(x), Y1(x) and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 02 August 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, real ( kind = 8 ) BJ0, DJ0, BJ1, DJ1, BY0, DY0, BY1, DY1, +! the values of J0(x), J0'(x), J1(x), J1'(x), Y0(x), Y0'(x), Y1(x), Y1'(x). +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) bj0 + real ( kind = 8 ) bj1 + real ( kind = 8 ) by0 + real ( kind = 8 ) by1 + real ( kind = 8 ) dj0 + real ( kind = 8 ) dj1 + real ( kind = 8 ) dy0 + real ( kind = 8 ) dy1 + real ( kind = 8 ) p0 + real ( kind = 8 ) p1 + real ( kind = 8 ) pi + real ( kind = 8 ) q0 + real ( kind = 8 ) q1 + real ( kind = 8 ) t + real ( kind = 8 ) t2 + real ( kind = 8 ) ta0 + real ( kind = 8 ) ta1 + real ( kind = 8 ) x + + pi = 3.141592653589793D+00 + + if ( x == 0.0D+00 ) then + + bj0 = 1.0D+00 + bj1 = 0.0D+00 + dj0 = 0.0D+00 + dj1 = 0.5D+00 + by0 = -1.0D+300 + by1 = -1.0D+300 + dy0 = 1.0D+300 + dy1 = 1.0D+300 + return + + else if ( x <= 4.0D+00 ) then + + t = x / 4.0D+00 + t2 = t * t + + bj0 = (((((( & + - 0.5014415D-03 * t2 & + + 0.76771853D-02 ) * t2 & + - 0.0709253492D+00 ) * t2 & + + 0.4443584263D+00 ) * t2 & + - 1.7777560599D+00 ) * t2 & + + 3.9999973021D+00 ) * t2 & + - 3.9999998721D+00 ) * t2 & + + 1.0D+00 + + bj1 = t * ((((((( & + - 0.1289769D-03 * t2 & + + 0.22069155D-02 ) * t2 & + - 0.0236616773D+00 ) * t2 & + + 0.1777582922D+00 ) * t2 & + - 0.8888839649D+00 ) * t2 & + + 2.6666660544D+00 ) * t2 & + - 3.9999999710D+00 ) * t2 & + + 1.9999999998D+00 ) + + by0 = ((((((( & + - 0.567433D-04 * t2 & + + 0.859977D-03 ) * t2 & + - 0.94855882D-02 ) * t2 & + + 0.0772975809D+00 ) * t2 & + - 0.4261737419D+00 ) * t2 & + + 1.4216421221D+00 ) * t2 & + - 2.3498519931D+00 ) * t2 & + + 1.0766115157D+00 ) * t2 & + + 0.3674669052D+00 + + by0 = 2.0D+00 / pi * log ( x / 2.0D+00 ) * bj0 + by0 + + by1 = (((((((( & + 0.6535773D-03 * t2 & + - 0.0108175626D+00 ) * t2 & + + 0.107657606D+00 ) * t2 & + - 0.7268945577D+00 ) * t2 & + + 3.1261399273D+00 ) * t2 & + - 7.3980241381D+00 ) * t2 & + + 6.8529236342D+00 ) * t2 & + + 0.3932562018D+00 ) * t2 & + - 0.6366197726D+00 ) / x + + by1 = 2.0D+00 / pi * log ( x / 2.0D+00 ) * bj1 + by1 + + else + + t = 4.0D+00 / x + t2 = t * t + a0 = sqrt ( 2.0D+00 / ( pi * x ) ) + + p0 = (((( & + - 0.9285D-05 * t2 & + + 0.43506D-04 ) * t2 & + - 0.122226D-03 ) * t2 & + + 0.434725D-03 ) * t2 & + - 0.4394275D-02 ) * t2 & + + 0.999999997D+00 + + q0 = t * ((((( & + 0.8099D-05 * t2 & + - 0.35614D-04 ) * t2 & + + 0.85844D-04 ) * t2 & + - 0.218024D-03 ) * t2 & + + 0.1144106D-02 ) * t2 & + - 0.031249995D+00 ) + + ta0 = x - 0.25D+00 * pi + bj0 = a0 * ( p0 * cos ( ta0 ) - q0 * sin ( ta0 ) ) + by0 = a0 * ( p0 * sin ( ta0 ) + q0 * cos ( ta0 ) ) + + p1 = (((( & + 0.10632D-04 * t2 & + - 0.50363D-04 ) * t2 & + + 0.145575D-03 ) * t2 & + - 0.559487D-03 ) * t2 & + + 0.7323931D-02 ) * t2 & + + 1.000000004D+00 + + q1 = t * ((((( & + - 0.9173D-05 * t2 & + + 0.40658D-04 ) * t2 & + - 0.99941D-04 ) * t2 & + + 0.266891D-03 ) * t2 & + - 0.1601836D-02 ) * t2 & + + 0.093749994D+00 ) + + ta1 = x - 0.75D+00 * pi + bj1 = a0 * ( p1 * cos ( ta1 ) - q1 * sin ( ta1 ) ) + by1 = a0 * ( p1 * sin ( ta1 ) + q1 * cos ( ta1 ) ) + + end if + + dj0 = - bj1 + dj1 = bj0 - bj1 / x + dy0 = - by1 + dy1 = by0 - by1 / x + + return +end +subroutine jyna ( n, x, nm, bj, dj, by, dy ) + +!*****************************************************************************80 +! +!! JYNA computes Bessel functions Jn(x) and Yn(x) and derivatives. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 29 April 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order. +! +! Input, real ( kind = 8 ) X, the argument. +! +! Output, integer ( kind = 4 ) NM, the highest order computed. +! +! Output, real ( kind = 8 ) BJ(0:N), DJ(0:N), BY(0:N), DY(0:N), the values +! of Jn(x), Jn'(x), Yn(x), Yn'(x). +! + implicit none + + integer ( kind = 4 ) n + + real ( kind = 8 ) bj(0:n) + real ( kind = 8 ) bj0 + real ( kind = 8 ) bj1 + real ( kind = 8 ) bjk + real ( kind = 8 ) by(0:n) + real ( kind = 8 ) by0 + real ( kind = 8 ) by1 + real ( kind = 8 ) cs + real ( kind = 8 ) dj(0:n) + real ( kind = 8 ) dj0 + real ( kind = 8 ) dj1 + real ( kind = 8 ) dy(0:n) + real ( kind = 8 ) dy0 + real ( kind = 8 ) dy1 + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) f2 + integer ( kind = 4 ) k + integer ( kind = 4 ) m + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) nm + real ( kind = 8 ) x + + nm = n + + if ( x < 1.0D-100 ) then + + do k = 0, n + bj(k) = 0.0D+00 + dj(k) = 0.0D+00 + by(k) = -1.0D+300 + dy(k) = 1.0D+300 + end do + bj(0) = 1.0D+00 + dj(1) = 0.5D+00 + return + + end if + + call jy01b ( x, bj0, dj0, bj1, dj1, by0, dy0, by1, dy1 ) + bj(0) = bj0 + bj(1) = bj1 + by(0) = by0 + by(1) = by1 + dj(0) = dj0 + dj(1) = dj1 + dy(0) = dy0 + dy(1) = dy1 + + if ( n <= 1 ) then + return + end if + + if ( n < int ( 0.9D+00 * x) ) then + + do k = 2, n + bjk = 2.0D+00 * ( k - 1.0D+00 ) / x * bj1 - bj0 + bj(k) = bjk + bj0 = bj1 + bj1 = bjk + end do + + else + + m = msta1 ( x, 200 ) + + if ( m < n ) then + nm = m + else + m = msta2 ( x, n, 15 ) + end if + + f2 = 0.0D+00 + f1 = 1.0D-100 + do k = m, 0, -1 + f = 2.0D+00 * ( k + 1.0D+00 ) / x * f1 - f2 + if ( k <= nm ) then + bj(k) = f + end if + f2 = f1 + f1 = f + end do + + if ( abs ( bj1 ) < abs ( bj0 ) ) then + cs = bj0 / f + else + cs = bj1 / f2 + end if + + do k = 0, nm + bj(k) = cs * bj(k) + end do + + end if + + do k = 2, nm + dj(k) = bj(k-1) - k / x * bj(k) + end do + + f0 = by(0) + f1 = by(1) + do k = 2, nm + f = 2.0D+00 * ( k - 1.0D+00 ) / x * f1 - f0 + by(k) = f + f0 = f1 + f1 = f + end do + + do k = 2, nm + dy(k) = by(k-1) - k * by(k) / x + end do + + return +end +function msta1 ( x, mp ) + +!*****************************************************************************80 +! +!! MSTA1 determines a backward recurrence starting point for Jn(x). +! +! Discussion: +! +! This procedure determines the starting point for backward +! recurrence such that the magnitude of +! Jn(x) at that point is about 10^(-MP). +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 08 July 2012 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument. +! +! Input, integer ( kind = 4 ) MP, the negative logarithm of the +! desired magnitude. +! +! Output, integer ( kind = 4 ) MSTA1, the starting point. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) envj + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + integer ( kind = 4 ) it + integer ( kind = 4 ) mp + integer ( kind = 4 ) msta1 + integer ( kind = 4 ) n0 + integer ( kind = 4 ) n1 + integer ( kind = 4 ) nn + real ( kind = 8 ) x + + a0 = abs ( x ) + n0 = int ( 1.1D+00 * a0 ) + 1 + f0 = envj ( n0, a0 ) - mp + n1 = n0 + 5 + f1 = envj ( n1, a0 ) - mp + do it = 1, 20 + nn = n1 - int ( real ( n1 - n0, kind = 8 ) / ( 1.0D+00 - f0 / f1 ) ) + f = envj ( nn, a0 ) - mp + if ( abs ( nn - n1 ) < 1 ) then + exit + end if + n0 = n1 + f0 = f1 + n1 = nn + f1 = f + end do + + msta1 = nn + + return +end +function msta2 ( x, n, mp ) + +!*****************************************************************************80 +! +!! MSTA2 determines a backward recurrence starting point for Jn(x). +! +! Discussion: +! +! This procedure determines the starting point for a backward +! recurrence such that all Jn(x) has MP significant digits. +! +! Jianming Jin supplied a modification to this code on 12 January 2016. +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 14 January 2016 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, real ( kind = 8 ) X, the argument of Jn(x). +! +! Input, integer ( kind = 4 ) N, the order of Jn(x). +! +! Input, integer ( kind = 4 ) MP, the number of significant digits. +! +! Output, integer ( kind = 4 ) MSTA2, the starting point. +! + implicit none + + real ( kind = 8 ) a0 + real ( kind = 8 ) ejn + real ( kind = 8 ) envj + real ( kind = 8 ) f + real ( kind = 8 ) f0 + real ( kind = 8 ) f1 + real ( kind = 8 ) hmp + integer ( kind = 4 ) it + integer ( kind = 4 ) mp + integer ( kind = 4 ) msta2 + integer ( kind = 4 ) n + integer ( kind = 4 ) n0 + integer ( kind = 4 ) n1 + integer ( kind = 4 ) nn + real ( kind = 8 ) obj + real ( kind = 8 ) x + + a0 = abs ( x ) + hmp = 0.5D+00 * mp + ejn = envj ( n, a0 ) + + if ( ejn <= hmp ) then + obj = mp +! +! Original code: +! +! n0 = int ( 1.1D+00 * a0 ) +! +! Updated code: +! + n0 = int ( 1.1D+00 * a0 ) + 1 + else + obj = hmp + ejn + n0 = n + end if + + f0 = envj ( n0, a0 ) - obj + n1 = n0 + 5 + f1 = envj ( n1, a0 ) - obj + + do it = 1, 20 + nn = n1 - int ( real ( n1 - n0, kind = 8 ) / ( 1.0D+00 - f0 / f1 ) ) + f = envj ( nn, a0 ) - obj + if ( abs ( nn - n1 ) < 1 ) then + exit + end if + n0 = n1 + f0 = f1 + n1 = nn + f1 = f + end do + + msta2 = nn + 10 + + return +end +function envj ( n, x ) + +!*****************************************************************************80 +! +!! ENVJ is a utility function used by MSTA1 and MSTA2. +! +! Discussion: +! +! ENVJ estimates -log(Jn(x)) from the estimate +! Jn(x) approx 1/sqrt(2*pi*n) * ( e*x/(2*n))^n +! +! Licensing: +! +! This routine is copyrighted by Shanjie Zhang and Jianming Jin. However, +! they give permission to incorporate this routine into a user program +! provided that the copyright is acknowledged. +! +! Modified: +! +! 14 January 2016 +! +! Author: +! +! Shanjie Zhang, Jianming Jin +! Modifications suggested by Vincent Lafage, 11 January 2016. +! +! Reference: +! +! Shanjie Zhang, Jianming Jin, +! Computation of Special Functions, +! Wiley, 1996, +! ISBN: 0-471-11963-6, +! LC: QA351.C45. +! +! Parameters: +! +! Input, integer ( kind = 4 ) N, the order of the Bessel function. +! +! Input, real ( kind = 8 ) X, the absolute value of the argument. +! +! Output, real ( kind = 8 ) ENVJ, the value. +! + implicit none + + real ( kind = 8 ) envj + real ( kind = 8 ) logten + integer ( kind = 4 ) n + real ( kind = 8 ) n_r8 + real ( kind = 8 ) r8_gamma_log + real ( kind = 8 ) x +! +! Original code +! + if ( .true. ) then + + envj = 0.5D+00 * log10 ( 6.28D+00 * n ) & + - n * log10 ( 1.36D+00 * x / n ) +! +! Modification suggested by Vincent Lafage. +! + else + + n_r8 = real ( n, kind = 8 ) + logten = log ( 10.0D+00 ) + envj = r8_gamma_log ( n_r8 + 1.0D+00 ) / logten - n_r8 * log10 ( x ) + + end if + + return +end \ No newline at end of file From 5a6dfd884d0669de98b11b7072d0fd6e0fe24a7c Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Wed, 19 Jan 2022 17:13:29 +0700 Subject: [PATCH 65/80] Cross sections are changed according to mhost, GenerateB and Peels/Pcl calculation changed accordingly --- src/CalculateE.c | 19 +++++++++++++------ src/GenerateB.c | 16 +++++++++------- src/crosssec.c | 15 ++++++++------- src/param.c | 1 + src/vars.c | 1 + src/vars.h | 2 +- 6 files changed, 33 insertions(+), 21 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index c70ca84a..00d94508 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -780,20 +780,27 @@ static void CalcIntegralScatQuantities(const enum incpol which) PrintBoth(CCfile,"Csca\t= "GFORM"\nQsca\t= "GFORM"\n",Csca,Csca*inv_G); } if (beamtype==B_ELECTRON) { - double Peels, Pcl, Crad; + double Pext, Peels, Pcl, Crad; double hbar = 1.054571817e-27; + double hbar_SI = 1.054571817e-34; double hbar_ev = 6.582119569e-16; fprintf(CCfile,"\nEELS and Cathodoluminescence\n\n"); printf("\nEELS and Cathodoluminescence:\n"); - Peels = Cenh/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); - Peels *= 1e-21; //(nm)^3 -> (cm)^3 + Peels = creal(mhost)*0.1*Cenh/(FOUR_PI*PI*hbar_SI*hbar_ev*WaveNum0); //SI units are used, assuming Cenh is in nm^2 + Peels *= 1e-27; //(nm)^3 -> (cm)^3 PrintBoth(CCfile,"Peels\t= "EFORM"\n",Peels); + Pext = creal(mhost)*0.1*Cext/(FOUR_PI*PI*hbar_SI*hbar_ev*WaveNum0); //SI units are used, assuming Cenh is in nm^2 + Pext *= 1e-27; //(nm)^3 -> (cm)^3 + PrintBoth(CCfile,"Pext\t= "EFORM"\n",Pext); //Csca = Cext-Cabs; //PrintBoth(CCfile,"Csca=Cext-Cabs\t= "GFORM"\nQsca\t= "GFORM"\n",Csca,Csca*inv_G); - if (calc_Csca) Pcl = (Cenh - (Cext - Csca))/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); - else Pcl = (Cenh - Cabs)/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); - Pcl *= 1e-21; //(nm)^3 -> (cm)^3 + if (calc_Csca){ + //Pcl = (Cenh - (Cext - Csca))/((FOUR_PI*WaveNum)*PI*hbar*hbar_ev); + Pcl = creal(mhost)*0.1*(Cenh - (Cext - Csca))/(FOUR_PI*PI*hbar_SI*hbar_ev*WaveNum0); //SI units are used, assuming C is in nm^2 + } + else Pcl = creal(mhost)*0.1*(Cenh - Cabs)/(FOUR_PI*PI*hbar_SI*hbar_ev*WaveNum0); //SI units are used, assuming C is in nm^2 + Pcl *= 1e-27; //(nm)^3 -> (cm)^3 PrintBoth(CCfile,"Pcl\t= "EFORM"\n",Pcl); } diff --git a/src/GenerateB.c b/src/GenerateB.c index 259e50b6..e4244ae8 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -92,10 +92,12 @@ void InitBeam(void) static double e_energy; // kinetic energy of the electron static doublecomplex beta_eps;// v*m_host/c static double e_v; // speed of the electron - const double q_electron = -4.803204673e-10; //electric charge of an electron, esu - const double c_light = 29979245800; //speed of light in vacuum, cm/s + double q_electron = -4.803204673e-10; //electric charge of an electron, cm^(3/2)*g^(1/2)*s^(-1) + double c_light = 29979245800; //speed of light in vacuum, cm/s const double e_energy_rest = 510.99895; //Electron rest mass, keV const char *tmp_str; // temporary string + //q_electron *= sqrt(10)*1e10; //scale cm->nm + //c_light *= 1e7; //scale cm->nm /* TO ADD NEW BEAM * Add here all intermediate variables, which are used only inside this function. */ @@ -211,9 +213,9 @@ void InitBeam(void) } return; case B_ELECTRON: + //Electron field is in CGS. Electron field in SI would look the same, except multiplied by 1/(4*pi*eps0) if (surface) PrintError("Currently, electron incident beam is not supported for '-surf'"); // initialize parameters - scale_z = 1e-7; //nm/Ñm e_energy=beam_pars[0]; TestPositive(e_energy,"kinetic energy of the electron"); beam_asym=(beam_center_0[0]!=0 || beam_center_0[1]!=0 || beam_center_0[2]!=0); @@ -225,11 +227,11 @@ void InitBeam(void) //printf("gamma_eps_inv\t=\t"CFORM"\n",REIM(gamma_eps_inv)); //printf("omega = "EFORM"\n",WaveNum*c_light/scale_z); //printf("v = "EFORM"\n",e_v); - e_w_v = creal(WaveNum/(beta_eps*scale_z)); + e_w_v = WaveNum0*c_light/e_v; //printf("e_w_v\t=\t"CFORM"\n",REIM(e_w_v)); e_w_gv = e_w_v*gamma_eps_inv; //printf("e_w_gv\t=\t"CFORM"\n",REIM(e_w_gv)); - e_pref = 2*q_electron*e_w_gv/(mhost*mhost*e_v); + e_pref = 2*q_electron*(WaveNum0*1e7)*gamma_eps_inv/(beta_eps*beta_eps*c_light); // (q*k0/c) must be in statV/cm => multiplying k0*1e7 //printf("e_pref = "CFORM"\n",REIM(e_pref)); if (IFROOT) beam_descr=dyn_sprintf("The electron with the %g keV energy moving through "GFORM3V,e_energy,COMP3V(beam_center_0)); return; @@ -501,8 +503,8 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light temp = DotProd(r1,prop); vMultScal(temp,prop,r1par); vSubtr(r1,r1par,r1per); - ro = vNorm(r1per)*scale_z; - z = temp*scale_z; + ro = vNorm(r1per); + z = temp; if(ro != 0) vNormalize(r1per); else LogError(ONE_POS,"electron hit a dipole, this is currently not supported, ro = "EFORM, ro); diff --git a/src/crosssec.c b/src/crosssec.c index dba6ab60..7f3f84c2 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -815,7 +815,7 @@ double ExtCross(const double * restrict incPol) if (beamtype==B_PLANE && !surface) { CalcField (ebuff,prop); //sum=crDotProd_Re(ebuff,incPol); // incPol is real, so no conjugate is needed - sum=FOUR_PI*creal(crDotProd(ebuff,incPol)/WaveNum)/creal(WaveNum); // In case of complex WaveNum + sum=creal(epshost*crDotProd(ebuff,incPol)); // In case of complex WaveNum MyInnerProduct(&sum,double_type,1,&Timing_ScatQuanComm); //sum*=FOUR_PI/(WaveNum*WaveNum); } @@ -826,10 +826,10 @@ double ExtCross(const double * restrict incPol) sum=0; //for (i=0;i Date: Tue, 25 Jan 2022 12:14:21 +0700 Subject: [PATCH 66/80] moved ADDAwrapper to misc, fixed bug in crosssec.c --- .../nanorod}/run.py | 10 +- .../{demo-EELS-sphere => eels/sphere}/run.py | 10 +- examples/refractive_index/Ag_Palik.csv | 111 ------ .../refractive_index/Ag_Palik_Garcia01.csv | 41 --- .../ADDAwrapper/ADDAwrapper.py | 0 .../ADDAwrapper}/Csca_integration.txt | 0 {examples => misc/ADDAwrapper}/Readme.txt | 0 .../__pycache__/ADDAwrapper.cpython-38.pyc | Bin 0 -> 21326 bytes .../ADDAwrapper}/refractive_index/Ag_JC.csv | 96 ++--- .../ADDAwrapper}/refractive_index/Ag_JHW.csv | 338 +++++++++--------- .../ADDAwrapper/refractive_index/Ag_Palik.csv | 110 ++++++ .../refractive_index/Ag_Palik_Garcia.csv | 11 +- .../ADDAwrapper}/refractive_index/Au_JC.csv | 96 ++--- .../ADDAwrapper}/refractive_index/Au_JHW.csv | 334 ++++++++--------- .../refractive_index/Au_Palik.csv | 188 +++++----- .../ADDAwrapper}/refractive_index/Cu_JC.csv | 96 ++--- .../ADDAwrapper}/refractive_index/Cu_JHW.csv | 336 ++++++++--------- .../refractive_index/Cu_Palik.csv | 130 +++---- .../ADDAwrapper}/refractive_index/Readme.txt | 0 .../ADDAwrapper}/refractive_index/glass15.csv | 0 .../ADDAwrapper}/refractive_index/glass2.csv | 0 .../refractive_index/water133.csv | 0 src/crosssec.c | 6 +- 23 files changed, 931 insertions(+), 982 deletions(-) rename examples/{demo-EELS-nanorod => eels/nanorod}/run.py (83%) rename examples/{demo-EELS-sphere => eels/sphere}/run.py (85%) delete mode 100644 examples/refractive_index/Ag_Palik.csv delete mode 100644 examples/refractive_index/Ag_Palik_Garcia01.csv rename examples/ADDAWrapper.py => misc/ADDAwrapper/ADDAwrapper.py (100%) rename {examples => misc/ADDAwrapper}/Csca_integration.txt (100%) rename {examples => misc/ADDAwrapper}/Readme.txt (100%) create mode 100644 misc/ADDAwrapper/__pycache__/ADDAwrapper.cpython-38.pyc rename {examples => misc/ADDAwrapper}/refractive_index/Ag_JC.csv (93%) rename {examples => misc/ADDAwrapper}/refractive_index/Ag_JHW.csv (93%) create mode 100644 misc/ADDAwrapper/refractive_index/Ag_Palik.csv rename {examples => misc/ADDAwrapper}/refractive_index/Ag_Palik_Garcia.csv (88%) rename {examples => misc/ADDAwrapper}/refractive_index/Au_JC.csv (93%) rename {examples => misc/ADDAwrapper}/refractive_index/Au_JHW.csv (93%) rename {examples => misc/ADDAwrapper}/refractive_index/Au_Palik.csv (93%) rename {examples => misc/ADDAwrapper}/refractive_index/Cu_JC.csv (93%) rename {examples => misc/ADDAwrapper}/refractive_index/Cu_JHW.csv (93%) rename {examples => misc/ADDAwrapper}/refractive_index/Cu_Palik.csv (93%) rename {examples => misc/ADDAwrapper}/refractive_index/Readme.txt (100%) rename {examples => misc/ADDAwrapper}/refractive_index/glass15.csv (100%) rename {examples => misc/ADDAwrapper}/refractive_index/glass2.csv (100%) rename {examples => misc/ADDAwrapper}/refractive_index/water133.csv (100%) diff --git a/examples/demo-EELS-nanorod/run.py b/examples/eels/nanorod/run.py similarity index 83% rename from examples/demo-EELS-nanorod/run.py rename to examples/eels/nanorod/run.py index b44cc549..fb7bce95 100755 --- a/examples/demo-EELS-nanorod/run.py +++ b/examples/eels/nanorod/run.py @@ -1,14 +1,14 @@ import sys, os, multiprocessing -if sys.path[1] != os.path.abspath(__file__ + "/../../") : sys.path.insert(1,os.path.abspath(__file__ + "/../../")) #This is to import ADDA Wrapper from parent directory -import ADDAWrapper as aw +if sys.path[1] != os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper") : sys.path.insert(1,os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper")) #This is to import ADDA Wrapper from parent directory +import ADDAwrapper as aw # ADDAWrapper parameters aw_parameters = dict( #adda_exec = "../../win64/adda.exe", #path to ADDA executable - adda_exec = os.path.abspath(__file__ + "/../../../src/seq/adda"), #path to ADDA executable + adda_exec = os.path.abspath(__file__ + "/../../../../src/seq/adda"), #path to ADDA executable parallel_procs = multiprocessing.cpu_count()-1, #number of parallel processes is equal to the number of processor cores minus 1 - mp_file = os.path.abspath(__file__ + "/../../refractive_index/" + "Au_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im + mp_file = os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/refractive_index/" + "Au_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im ev_range = (0.5,3), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] #Used in "scan_" functions. Beam propagation must be orthogonal to the grid. @@ -47,7 +47,7 @@ pol = "igt_so", #Polarizability prescription int = "igt_so", #Interaction term Csca = "", #Calculate Csca with the Romberg integral. Needed to properly calculate Cathodoluminesce - alldir_inp = os.path.abspath(__file__ + "/../../Csca_integration.txt") + alldir_inp = os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/Csca_integration.txt") ) ### Executing commands diff --git a/examples/demo-EELS-sphere/run.py b/examples/eels/sphere/run.py similarity index 85% rename from examples/demo-EELS-sphere/run.py rename to examples/eels/sphere/run.py index 8eb4360a..d1fbfc1e 100755 --- a/examples/demo-EELS-sphere/run.py +++ b/examples/eels/sphere/run.py @@ -1,14 +1,14 @@ import sys, os, multiprocessing -if sys.path[1] != os.path.abspath(__file__ + "/../../") : sys.path.insert(1,os.path.abspath(__file__ + "/../../")) #This is to import ADDA Wrapper from parent directory -import ADDAWrapper as aw +if sys.path[1] != os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper") : sys.path.insert(1,os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper")) #This is to import ADDA wrapper from parent directory +import ADDAwrapper as aw # ADDAWrapper parameters aw_parameters = dict( #adda_exec = "../../win64/adda.exe", #path to ADDA executable - adda_exec = os.path.abspath(__file__ + "/../../../src/seq/adda"), #path to ADDA executable + adda_exec = os.path.abspath(__file__ + "/../../../../src/seq/adda"), #path to ADDA executable parallel_procs = multiprocessing.cpu_count()-1, #number of parallel processes is equal to the number of processor cores minus 1 - mp_file = os.path.abspath(__file__ + "/../../refractive_index/" + "Ag_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im + mp_file = os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/refractive_index/" + "Ag_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im ev_range = (2.5,4.5), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] ev = 3.45, #[eV]. Used in "scan_" and "extrapolation_" functions. @@ -49,7 +49,7 @@ pol = "igt_so", #Polarizability prescription int = "igt_so", #Interaction term Csca = "", #Calculate Csca with the Romberg integral. Needed to properly calculate Cathodoluminesce - alldir_inp = os.path.abspath(__file__ + "/../../Csca_integration.txt") + alldir_inp = os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/Csca_integration.txt") ) ### Executing commands diff --git a/examples/refractive_index/Ag_Palik.csv b/examples/refractive_index/Ag_Palik.csv deleted file mode 100644 index 9344109f..00000000 --- a/examples/refractive_index/Ag_Palik.csv +++ /dev/null @@ -1,111 +0,0 @@ -0.13,13.11,53.70 -0.20,5.36,37.00 -0.30,2.45,25.10 -0.40,1.39,18.80 -0.50,0.94,15.10 -0.60,0.67,12.60 -0.70,0.56,10.70 -0.80,0.47,9.32 -0.90,0.41,8.37 -1.00,0.33,8.49 -1.10,0.25,7.67 -1.20,0.23,6.99 -1.30,0.20,6.43 -1.40,0.16,5.95 -1.50,0.15,5.50 -1.60,0.14,5.09 -1.70,0.15,4.74 -1.80,0.14,4.44 -1.90,0.14,4.15 -2.00,0.13,3.88 -2.10,0.12,3.66 -2.20,0.12,3.45 -2.30,0.13,3.25 -2.40,0.13,3.07 -2.50,0.13,2.88 -2.60,0.13,2.72 -2.70,0.14,2.56 -2.80,0.16,2.40 -2.90,0.16,2.26 -3.00,0.17,2.11 -3.10,0.17,1.95 -3.20,0.19,1.81 -3.30,0.20,1.67 -3.40,0.19,1.61 -3.50,0.21,1.44 -3.60,0.24,1.24 -3.70,0.29,0.99 -3.80,0.53,0.66 -3.90,0.93,0.50 -3.95,1.15,0.54 -4.00,1.32,0.65 -4.10,1.50,0.88 -4.20,1.52,1.08 -4.30,1.50,1.19 -4.40,1.48,1.26 -4.50,1.44,1.31 -4.60,1.40,1.33 -4.70,1.37,1.35 -4.80,1.34,1.35 -4.90,1.32,1.35 -5.00,1.30,1.35 -5.20,1.27,1.33 -5.40,1.24,1.31 -5.60,1.21,1.30 -5.80,1.17,1.29 -6.00,1.13,1.27 -6.20,1.07,1.24 -6.30,1.05,1.21 -6.40,1.03,1.18 -6.60,1.00,1.13 -6.80,0.97,1.07 -7.00,0.95,1.01 -7.20,0.94,0.95 -7.40,0.94,0.89 -7.60,0.94,0.83 -7.80,0.94,0.77 -8.00,0.96,0.71 -8.20,0.99,0.65 -8.40,1.03,0.61 -8.60,1.07,0.58 -8.80,1.11,0.56 -9.00,1.15,0.55 -9.20,1.18,0.55 -9.70,1.23,0.57 -10.00,1.24,0.57 -10.30,1.25,0.56 -10.60,1.27,0.56 -10.90,1.28,0.56 -11.20,1.29,0.57 -11.50,1.30,0.57 -11.80,1.30,0.58 -12.10,1.31,0.58 -12.50,1.32,0.59 -13.00,1.32,0.60 -13.50,1.32,0.63 -14.00,1.31,0.66 -14.50,1.28,0.68 -15.00,1.24,0.69 -15.50,1.20,0.69 -16.00,1.17,0.68 -17.00,1.12,0.64 -18.00,1.10,0.59 -19.00,1.10,0.57 -20.00,1.10,0.55 -20.50,1.11,0.55 -21.00,1.11,0.56 -21.50,1.10,0.58 -22.00,1.08,0.62 -22.50,1.03,0.62 -23.00,0.98,0.61 -23.50,0.94,0.58 -24.50,0.91,0.52 -25.50,0.89,0.47 -26.00,0.89,0.44 -26.50,0.89,0.42 -27.00,0.88,0.40 -27.50,0.85,0.62 -28.00,0.90,0.59 -28.50,0.91,0.57 -29.00,0.92,0.57 -30.00,0.93,0.54 \ No newline at end of file diff --git a/examples/refractive_index/Ag_Palik_Garcia01.csv b/examples/refractive_index/Ag_Palik_Garcia01.csv deleted file mode 100644 index 662013b3..00000000 --- a/examples/refractive_index/Ag_Palik_Garcia01.csv +++ /dev/null @@ -1,41 +0,0 @@ -1,0.328999978,8.489999704 -1.1,0.251000052,7.670000659 -1.2,0.22600001,6.990000143 -1.3,0.197999972,6.429999555 -1.4,0.163000012,5.949999701 -1.5,0.144999991,5.499999974 -1.6,0.143000004,5.090000516 -1.7,0.147999997,4.739999951 -1.8,0.140000008,4.440000104 -1.9,0.140000007,4.150000003 -2,0.130999989,3.880000094 -2.1,0.120999999,3.65999999 -2.2,0.119999999,3.450000399 -2.3,0.128999993,3.249999909 -2.4,0.129999991,3.070000184 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a/examples/refractive_index/Ag_Palik_Garcia.csv +++ b/misc/ADDAwrapper/refractive_index/Ag_Palik_Garcia.csv @@ -78,13 +78,4 @@ 4.85,1.331524563,1.349975197 4.9,1.320000034,1.350000011 4.95,1.309022425,1.349976922 -5,1.298000021,1.350000032 -5.05,1.289821919,1.345020986 -5.1,1.281596393,1.340027972 -5.15,1.273322668,1.335020987 -5.2,1.264999954,1.330000024 -5.25,1.258301774,1.325025915 -5.3,1.2515694,1.320034634 -5.35,1.244802325,1.315026022 -5.4,1.238000022,1.309999929 -5.45,1.230551448,1.307490985 \ No newline at end of file +5,1.298000021,1.350000032 \ No newline at end of file diff --git a/examples/refractive_index/Au_JC.csv b/misc/ADDAwrapper/refractive_index/Au_JC.csv similarity index 93% rename from examples/refractive_index/Au_JC.csv rename to misc/ADDAwrapper/refractive_index/Au_JC.csv index 14bb0f33..2e6fdbe1 100644 --- a/examples/refractive_index/Au_JC.csv +++ b/misc/ADDAwrapper/refractive_index/Au_JC.csv @@ -1,49 +1,49 @@ -0.64,0.92,13.78 -0.77,0.56,11.21 -0.89,0.43,9.52 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a/examples/refractive_index/Cu_JC.csv b/misc/ADDAwrapper/refractive_index/Cu_JC.csv similarity index 93% rename from examples/refractive_index/Cu_JC.csv rename to misc/ADDAwrapper/refractive_index/Cu_JC.csv index db64b71e..45ba66b7 100644 --- a/examples/refractive_index/Cu_JC.csv +++ b/misc/ADDAwrapper/refractive_index/Cu_JC.csv @@ -1,49 +1,49 @@ -0.64,1.09,13.43 -0.77,0.76,11.12 -0.89,0.60,9.44 -1.02,0.48,8.25 -1.14,0.36,7.22 -1.26,0.32,6.42 -1.39,0.30,5.77 -1.51,0.26,5.18 -1.64,0.24,4.67 -1.76,0.21,4.21 -1.88,0.22,3.75 -2.01,0.30,3.21 -2.13,0.70,2.70 -2.26,1.02,2.58 -2.38,1.18,2.61 -2.50,1.22,2.56 -2.63,1.25,2.48 -2.75,1.24,2.40 -2.88,1.25,2.31 -3.00,1.28,2.21 -3.12,1.32,2.12 -3.25,1.33,2.05 -3.37,1.36,1.98 -3.50,1.37,1.92 -3.62,1.36,1.86 -3.74,1.34,1.82 -3.87,1.38,1.78 -3.99,1.38,1.73 -4.12,1.40,1.68 -4.24,1.42,1.63 -4.36,1.45,1.63 -4.49,1.46,1.65 -4.61,1.45,1.67 -4.74,1.41,1.69 -4.86,1.41,1.74 -4.98,1.37,1.78 -5.11,1.34,1.80 -5.23,1.28,1.80 -5.36,1.23,1.79 -5.48,1.18,1.77 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93% rename from examples/refractive_index/Cu_Palik.csv rename to misc/ADDAwrapper/refractive_index/Cu_Palik.csv index 2ba729e9..b3a48e09 100644 --- a/examples/refractive_index/Cu_Palik.csv +++ b/misc/ADDAwrapper/refractive_index/Cu_Palik.csv @@ -1,66 +1,66 @@ -0.13,10.80,47.50 -0.30,2.59,22.20 -0.50,1.15,13.20 -0.72,0.70,9.16 -0.88,0.55,7.53 -0.98,0.50,6.78 -1.00,0.43,8.46 -1.50,0.26,5.26 -1.70,0.22,4.43 -1.75,0.21,4.24 -1.80,0.21,4.05 -1.85,0.22,3.86 -1.90,0.21,3.67 -2.00,0.27,3.24 -2.10,0.47,2.81 -2.20,0.83,2.60 -2.30,1.04,2.59 -2.40,1.12,2.60 -2.60,1.15,2.50 -2.80,1.17,2.36 -3.00,1.18,2.21 -3.20,1.18,2.21 -3.40,1.27,1.95 -3.60,1.31,1.87 -3.80,1.34,1.81 -4.00,1.34,1.72 -4.20,1.42,1.64 -4.40,1.49,1.64 -4.60,1.52,1.67 -4.80,1.53,1.71 -5.00,1.47,1.78 -5.20,1.38,1.80 -5.40,1.28,1.78 -5.60,1.18,1.74 -5.80,1.10,1.67 -6.00,1.04,1.59 -6.50,0.96,1.37 -7.00,0.97,1.20 -7.50,1.01,1.09 -8.00,1.03,1.03 -8.50,1.03,0.98 -9.00,1.03,0.92 -9.50,1.03,0.87 -10.00,1.04,0.82 -11.00,1.07,0.75 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+9.00,1.03,0.92 +9.50,1.03,0.87 +10.00,1.04,0.82 +11.00,1.07,0.75 +12.00,1.09,0.73 +13.00,1.06,0.72 +14.00,1.08,0.72 +14.50,1.03,0.72 +15.00,1.01,0.71 +15.50,0.98,0.70 +16.00,0.95,0.67 +17.00,0.91,0.62 +18.00,0.89,0.56 +19.00,0.88,0.51 +20.00,0.88,0.46 +21.00,0.90,0.41 +22.00,0.92,0.38 +23.00,0.94,0.37 +24.00,0.96,0.37 +25.00,0.96,0.40 +26.00,0.92,0.40 +27.00,0.88,0.38 +28.00,0.86,0.35 +29.00,0.85,0.30 30.00,0.86,0.26 \ No newline at end of file diff --git a/examples/refractive_index/Readme.txt b/misc/ADDAwrapper/refractive_index/Readme.txt similarity index 100% rename from examples/refractive_index/Readme.txt rename to misc/ADDAwrapper/refractive_index/Readme.txt diff --git a/examples/refractive_index/glass15.csv b/misc/ADDAwrapper/refractive_index/glass15.csv similarity index 100% rename from examples/refractive_index/glass15.csv rename to misc/ADDAwrapper/refractive_index/glass15.csv diff --git a/examples/refractive_index/glass2.csv b/misc/ADDAwrapper/refractive_index/glass2.csv similarity index 100% rename from examples/refractive_index/glass2.csv rename to misc/ADDAwrapper/refractive_index/glass2.csv diff --git a/examples/refractive_index/water133.csv b/misc/ADDAwrapper/refractive_index/water133.csv similarity index 100% rename from examples/refractive_index/water133.csv rename to misc/ADDAwrapper/refractive_index/water133.csv diff --git a/src/crosssec.c b/src/crosssec.c index 7f3f84c2..bdca4683 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -815,7 +815,8 @@ double ExtCross(const double * restrict incPol) if (beamtype==B_PLANE && !surface) { CalcField (ebuff,prop); //sum=crDotProd_Re(ebuff,incPol); // incPol is real, so no conjugate is needed - sum=creal(epshost*crDotProd(ebuff,incPol)); // In case of complex WaveNum + //sum=creal(epshost*crDotProd(ebuff,incPol)); // In case of complex WaveNum + sum = creal(crDotProd(ebuff,incPol)/WaveNum) MyInnerProduct(&sum,double_type,1,&Timing_ScatQuanComm); //sum*=FOUR_PI/(WaveNum*WaveNum); } @@ -829,7 +830,6 @@ double ExtCross(const double * restrict incPol) sum+=cimag(epshost*cDotProd(pvec+3*i,Einc+3*i));// sum{Im(P.E_inc*)} - tested: coincides with "S(0)" approach if Im(mhost)=0 } MyInnerProduct(&sum,double_type,1,&Timing_ScatQuanComm); - sum=FOUR_PI*WaveNum0*sum/creal(mhost); /* Surprisingly, this little trick is enough to satisfy IGT_SO, because this factor is applied in CalcField() * and is independent of propagation or scattering direction. Thus it can be applied to any linear combination * of plane waves, i.e. any field. @@ -844,7 +844,7 @@ double ExtCross(const double * restrict incPol) * beam satisfies this condition or add another case here with different formulae. */ if (surface) sum*=inc_scale; - return sum; + return FOUR_PI*WaveNum0*sum/creal(mhost);; } //====================================================================================================================== From 922756be4a184cab8225d09371a4754711d6027d Mon Sep 17 00:00:00 2001 From: Alexander <54054998+Sunmosk@users.noreply.github.com> Date: Tue, 25 Jan 2022 23:25:08 +0700 Subject: [PATCH 67/80] Boolean absorbing_host, Solved problems with warnings due to doublecomplex -> double conversions --- src/CalculateE.c | 6 ++++ src/calculator.c | 7 +++-- src/cmplx.h | 12 +++++++- src/crosssec.c | 75 +++++++++++++++++++++++++++++++++++++----------- src/param.c | 13 +++++++-- src/vars.c | 2 ++ src/vars.h | 4 +-- 7 files changed, 94 insertions(+), 25 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index c70ca84a..dae4680a 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -796,6 +796,12 @@ static void CalcIntegralScatQuantities(const enum incpol which) Pcl *= 1e-21; //(nm)^3 -> (cm)^3 PrintBoth(CCfile,"Pcl\t= "EFORM"\n",Pcl); } + if(absorbing_host) { + double CscaTotal_CextTotal[2]; + CrossSec_VolumeIntegral(CscaTotal_CextTotal); + PrintBoth(CCfile,"Csca_p (by Volume Integral)\t= "GFORM"\n",CscaTotal_CextTotal[0]); + PrintBoth(CCfile,"Cext_p (by Volume Integral)\t= "GFORM"\n",CscaTotal_CextTotal[1]); + } if (calc_vec) { AsymParm_x(dummy,f_suf); diff --git a/src/calculator.c b/src/calculator.c index ce4742ba..b4f8fdb5 100644 --- a/src/calculator.c +++ b/src/calculator.c @@ -436,7 +436,7 @@ static void CoupleConstant(doublecomplex *mrel,const enum incpol which,doublecom double c1=-5.9424219; double c2=0.5178819; double c3=4.0069747; - double nu=WaveNum/TWO_PI*pow(dipvol,ONE_THIRD); + doublecomplex nu=WaveNum/TWO_PI*pow(dipvol,ONE_THIRD); //the type was changed to doublecomplex (for the case of complex WaveNum), but this case was not tested doublecomplex correction; doublecomplex L,K; double draineSum; @@ -525,12 +525,13 @@ static void CoupleConstant(doublecomplex *mrel,const enum incpol which,doublecom case POL_CM: res[i]=polCM(mrel[i]); break; case POL_DGF: res[i]=polMplusRR(DGF_B1*kd2,mrel[i]); break; case POL_FCD: // M0={(4/3)kd^2+(2/3pi)log[(pi-kd)/(pi+kd)]kd^3} - res[i]=polMplusRR(2*ONE_THIRD*kd2*(2+kd*INV_PI*log((PI-kd)/(PI+kd))),mrel[i]); + if(cimag(WaveNum)!='0') LogError(ONE_POS,"Incompatibility error in CoupleConstant - POL_FCD is not compatible with absorbing surrounding medium"); + res[i]=polMplusRR(2*ONE_THIRD*kd2*(2+kd*INV_PI*log((PI-kd)/(PI+kd))),mrel[i]); //One day we'll make it compatible with complex mhost, but now it is not break; case POL_IGT_SO: res[i]=polMplusRR(SO_B1*kd2,mrel[i]); break; case POL_LAK: // M=(8pi/3)[(1-ika)exp(ika)-1], a - radius of volume-equivalent (to cubical dipole) sphere ka=LAK_C*kd; - res[i]=polM(2*FOUR_PI_OVER_THREE*((1-I*ka)*imExpReal(ka)-1),mrel[i]); + res[i]=polM(2*FOUR_PI_OVER_THREE*((1-I*ka)*imExp(ka)-1),mrel[i]); break; case POL_LDR: if (avg_inc_pol) S=0.5*(1-DotProdSquare(prop,prop)); diff --git a/src/cmplx.h b/src/cmplx.h index 06639998..0de969df 100644 --- a/src/cmplx.h +++ b/src/cmplx.h @@ -108,7 +108,7 @@ static inline doublecomplex imExp(const doublecomplex arg) * !!! should not be used in parameter parsing (table is initialized in VariablesInterconnect()) */ { - if(cimag(arg)==0) return imExpTable(arg); //this case is needed to make things faster for real argument + if(cimag(arg)==0) return imExpTable(creal(arg)); //this case is needed to make things faster for real argument else return imExpTable(creal(arg))*exp(-cimag(arg)); } @@ -207,6 +207,16 @@ static inline void cvMultScal_cmplx(const doublecomplex a,const doublecomplex b[ //====================================================================================================================== +static inline void cvMult(const doublecomplex a[static 3],const doublecomplex b[static 3],doublecomplex c[static 3]) +// multiplication of real vector by complex vector (by elements); c[i]=a[i]*b[i]; +{ + c[0]=a[0]*b[0]; + c[1]=a[1]*b[1]; + c[2]=a[2]*b[2]; +} + +//====================================================================================================================== + static inline double cvNorm2(const doublecomplex a[static 3]) // square of the norm of a complex vector[3] { diff --git a/src/crosssec.c b/src/crosssec.c index e5492f47..68ef6783 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -502,7 +502,7 @@ void ReadScatGridParms(const char * restrict fname) } //====================================================================================================================== -static inline double eta2(const double n[static restrict 3]) +static inline doublecomplex eta2(const double n[static restrict 3]) /* calculates IGT_SO correction for scattering at direction n. Exact formula is based on integration of exp(ikn.r) over * the dipole volume, resulting in Product(sinc(kd[mu]*n[mu]/2),mu). But here we use a second-order approximation. * Does not depend on n for cubical dipoles. @@ -543,11 +543,11 @@ static void CalcFieldFree(doublecomplex ebuff[static restrict 3], // where to wr if (ScatRelation==SQ_SO) { // !!! this should never happen - if (anisotropy || rectDip) LogError(ONE_POS,"Incompatibility error in CalcField"); + if (anisotropy || rectDip || absorbing_host) LogError(ONE_POS,"Incompatibility error in CalcField"); // calculate correction coefficient if (scat_avg) na=0; else na=DotProd(n,prop); - temp=kd*kd/24; + temp=kd*kd/24; //Implicit conversion of doublecomplex to double - in the case of complex kd // mult_mat=1-(kd^2/24)(m^2-2(n.a)m+1) for(i=0;ikt @@ -802,7 +802,7 @@ static void CalcFieldSurf(doublecomplex ebuff[static restrict 3], // where to wr if (above) { // ebuff+= [(I-nxn).sum=sum-nF*(nF.sum)] * exp(-2ik*r0*nz), where r0=box_origin_unif cvMultScal_RVec(crDotProd(sumF,nF),nF,t3); cvSubtr(sumF,t3,t3); - cvMultScal_cmplx(imExpReal(-2*WaveNum*creal(ki)*box_origin_unif[2]),t3,t3); // assumes real ki + cvMultScal_cmplx(imExpReal(-2*WaveNum*creal(ki)*box_origin_unif[2]),t3,t3); // assumes real ki AND real WaveNum - the latter is implicitly converted to "double" cvAdd(t3,ebuff,ebuff); } // ebuff=(-i*k^3)*exp(-ikr0.n)*tbuff, where r0=box_origin_unif @@ -828,9 +828,8 @@ void CalcField(doublecomplex ebuff[static restrict 3], // where to write calcula double ExtCross(const double * restrict incPol) // Calculate the Extinction cross-section { - doublecomplex epshost = mhost*mhost; doublecomplex ebuff[3],escbuff[3]; - doublecomplex sum; + double sum; size_t i; if (beamtype==B_PLANE && !surface) { @@ -877,7 +876,8 @@ double AbsCross(void) size_t dip,index; int i,j; unsigned char mat; - doublecomplex sum,temp1,temp2; + double sum; + doublecomplex temp1,temp2; doublecomplex m,m2m1; double mult[MAX_NMAT][3]; // multiplier (possibly anisotropic) double mult1[MAX_NMAT]; // multiplier, which is always isotropic @@ -911,6 +911,7 @@ double AbsCross(void) * summand: Im(P.E(*))=-|P|^2*Im(chi_inv), chi_inv=1/(V*chi) */ // Now (for complex mhost) the summand is somewhat different, but gives the same result + // For complex mhost this case is default for (i=0;i Date: Thu, 27 Jan 2022 12:08:51 +0700 Subject: [PATCH 68/80] minor fix --- misc/ADDAwrapper/ADDAwrapper.py | 4 ++-- .../__pycache__/ADDAwrapper.cpython-38.pyc | Bin 21326 -> 0 bytes src/crosssec.c | 3 +-- 3 files changed, 3 insertions(+), 4 deletions(-) delete mode 100644 misc/ADDAwrapper/__pycache__/ADDAwrapper.cpython-38.pyc diff --git a/misc/ADDAwrapper/ADDAwrapper.py b/misc/ADDAwrapper/ADDAwrapper.py index f15fe78c..0f157a7d 100755 --- a/misc/ADDAwrapper/ADDAwrapper.py +++ b/misc/ADDAwrapper/ADDAwrapper.py @@ -390,7 +390,7 @@ def extrapolation_plot(match, dirname): error = results_fit[:,1] points_fitted = a[0] + a[1]*ys_fitted + a[2]*ys_fitted**2 ax.plot(ys_fitted, points_fitted, label=label_for_plot(match)+" (fit)", color="black", linewidth=3, zorder=3) - ax.errorbar(0, a[0], yerr=error[0], color="black", linestyle="", marker="s", capsize=3, barsabove=True, label = "Error bar") + ax.errorbar(0, a[0], yerr=error[0], color="black", linestyle="", marker="s", capsize=3, barsabove=True, label = "Confidence interval") ax.set_xlabel("y = kd|m|") ax.legend() plot_setaspect(ax) @@ -481,7 +481,7 @@ def spectrum_with_extrapolation_plot(match,dirname): data = np.genfromtxt(f"{dirname}/{match}_fit.csv",delimiter=',')[1:] fig,ax = plot_create() ax.plot(data[:,0], data[:,1], label=label_for_plot(match), color=color_for_plot(match), linewidth=3) - ax.fill_between(data[:,0], data[:,1]-data[:,2], data[:,1]+data[:,2], label="Error bar", color="blue", alpha=0.2) + ax.fill_between(data[:,0], data[:,1]-data[:,2], data[:,1]+data[:,2], label="Confidence interval", color="blue", alpha=0.2) ax.set_xlim([min(data[:,0]),max(data[:,0])]) ax.legend() plot_setaspect(ax) diff --git a/misc/ADDAwrapper/__pycache__/ADDAwrapper.cpython-38.pyc b/misc/ADDAwrapper/__pycache__/ADDAwrapper.cpython-38.pyc deleted file mode 100644 index d14af739467eb2bb57faa05fed8f81ffbc984ac3..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 21326 zcmd6PYmgk*b>4K(tLL$^v$M1B#bQW;AeO|7AVo?v3Ge}ul1#2C0%By4&}6W8u$aZn z&f<12u)FM$Y%NJijzH0tVwE1S2bQG-m5M7>NnDAO%8!&1Rh(2g73Wo5NtF}Dj^QLu ztfU-!ZAbaOb9cD^t?yit?og| zg4(C<#c{9NukORKqz9Pd*1s|RqrTOCw~aJ)x7s}8FpICGymsvbniz3P~H2*>^E zVf8*7?^BPcM{zu$-mgA@F5+oF&}T* zGm&=WdSoi1;`k<}BBwg-lW2but(?BH6v|Hf(&iLq2zQlU(!5|`y|kO$SAP99-6-8; 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//sum=crDotProd_Re(ebuff,incPol); // incPol is real, so no conjugate is needed - //sum=creal(epshost*crDotProd(ebuff,incPol)); // In case of complex WaveNum - sum = creal(crDotProd(ebuff,incPol)/WaveNum) + sum = creal(crDotProd(ebuff,incPol)/WaveNum)/(WaveNum0*WaveNum0); MyInnerProduct(&sum,double_type,1,&Timing_ScatQuanComm); //sum*=FOUR_PI/(WaveNum*WaveNum); } From a03faed000a4fe6880d696df37d568380bd1d231 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Thu, 27 Jan 2022 12:52:42 +0700 Subject: [PATCH 69/80] Delete org.eclipse.cdt.core.prefs --- src/.settings/org.eclipse.cdt.core.prefs | 11 ----------- 1 file changed, 11 deletions(-) delete mode 100644 src/.settings/org.eclipse.cdt.core.prefs diff --git a/src/.settings/org.eclipse.cdt.core.prefs b/src/.settings/org.eclipse.cdt.core.prefs deleted file mode 100644 index 9d6f5ee5..00000000 --- a/src/.settings/org.eclipse.cdt.core.prefs +++ /dev/null @@ -1,11 +0,0 @@ -doxygen/doxygen_new_line_after_brief=true -doxygen/doxygen_use_brief_tag=false -doxygen/doxygen_use_javadoc_tags=true -doxygen/doxygen_use_pre_tag=false -doxygen/doxygen_use_structural_commands=false -eclipse.preferences.version=1 -environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/PATH/delimiter=\: -environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/PATH/operation=replace -environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/PATH/value=/usr/bin\:/bin\:/usr/sbin\:/sbin\:/opt/homebrew/bin -environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/append=true -environment/project/cdt.managedbuild.toolchain.gnu.macosx.base.1893944363/appendContributed=true From ac64e8c206344369a5df16963cd68b88b39d7eee Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Thu, 27 Jan 2022 16:18:01 +0700 Subject: [PATCH 70/80] merge upstream bugfixing --- .gitignore | 1 + misc/ADDAwrapper/refractive_index/glass15.csv | 5 - misc/ADDAwrapper/refractive_index/glass2.csv | 91 ------------------- .../ADDAwrapper/refractive_index/water133.csv | 5 - src/CalculateE.c | 1 - src/ExpCount | 1 - src/GenerateB.c | 8 +- src/cmplx.h | 1 + src/crosssec.c | 11 --- src/param.c | 17 +--- 10 files changed, 7 insertions(+), 134 deletions(-) delete mode 100644 misc/ADDAwrapper/refractive_index/glass15.csv delete mode 100644 misc/ADDAwrapper/refractive_index/glass2.csv delete mode 100644 misc/ADDAwrapper/refractive_index/water133.csv delete mode 100644 src/ExpCount diff --git a/.gitignore b/.gitignore index 0310a460..6c3d0012 100644 --- a/.gitignore +++ b/.gitignore @@ -2,6 +2,7 @@ # including them into $GIT_DIR/info/exclude (in this repository) or globally into $XDG_CONFIG_HOME/git/ignore # See https://git-scm.com/docs/gitignore +# for MacOS .DS_Store # for Eclipse diff --git a/misc/ADDAwrapper/refractive_index/glass15.csv b/misc/ADDAwrapper/refractive_index/glass15.csv deleted file mode 100644 index 298c978d..00000000 --- a/misc/ADDAwrapper/refractive_index/glass15.csv +++ /dev/null @@ -1,5 +0,0 @@ -1,1.5,0 -2,1.5,0 -3,1.5,0 -4,1.5,0 -5,1.5,0 \ No newline at end of file diff --git a/misc/ADDAwrapper/refractive_index/glass2.csv b/misc/ADDAwrapper/refractive_index/glass2.csv deleted file mode 100644 index bd971783..00000000 --- a/misc/ADDAwrapper/refractive_index/glass2.csv +++ /dev/null @@ -1,91 +0,0 @@ -1,2,0 -1.1,2,0 -1.2,2,0 -1.3,2,0 -1.4,2,0 -1.5,2,0 -1.6,2,0 -1.7,2,0 -1.8,2,0 -1.9,2,0 -2,2,0 -2.1,2,0 -2.2,2,0 -2.3,2,0 -2.4,2,0 -2.5,2,0 -2.6,2,0 -2.7,2,0 -2.8,2,0 -2.9,2,0 -3,2,0 -3.1,2,0 -3.2,2,0 -3.3,2,0 -3.4,2,0 -3.5,2,0 -3.6,2,0 -3.7,2,0 -3.8,2,0 -3.9,2,0 -4,2,0 -4.1,2,0 -4.2,2,0 -4.3,2,0 -4.4,2,0 -4.5,2,0 -4.6,2,0 -4.7,2,0 -4.8,2,0 -4.9,2,0 -5,2,0 -5.5,2,0 -6,2,0 -6.5,2,0 -7,2,0 -7.5,2,0 -8,2,0 -8.5,2,0 -9,2,0 -9.5,2,0 -10,2,0 -10.5,2,0 -11,2,0 -11.5,2,0 -12,2,0 -12.5,2,0 -13,2,0 -13.5,2,0 -14,2,0 -14.5,2,0 -15,2,0 -15.5,2,0 -16,2,0 -16.5,2,0 -17,2,0 -17.5,2,0 -18,2,0 -18.5,2,0 -19,2,0 -19.5,2,0 -20,2,0 -20.5,2,0 -21,2,0 -21.5,2,0 -22,2,0 -22.5,2,0 -23,2,0 -23.5,2,0 -24,2,0 -24.5,2,0 -25,2,0 -25.5,2,0 -26,2,0 -26.5,2,0 -27,2,0 -27.5,2,0 -28,2,0 -28.5,2,0 -29,2,0 -29.5,2,0 -30,2,0 \ No newline at end of file diff --git a/misc/ADDAwrapper/refractive_index/water133.csv b/misc/ADDAwrapper/refractive_index/water133.csv deleted file mode 100644 index 855681ee..00000000 --- a/misc/ADDAwrapper/refractive_index/water133.csv +++ /dev/null @@ -1,5 +0,0 @@ -1,1.33,0 -2,1.33,0 -3,1.33,0 -4,1.33,0 -5,1.33,0 \ No newline at end of file diff --git a/src/CalculateE.c b/src/CalculateE.c index 6de4fa11..b7268712 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -713,7 +713,6 @@ static void CalcIntegralScatQuantities(const enum incpol which) // Scattering force, extinction force and radiation pressure per dipole double * restrict Frp; double Cext,Cabs,Csca,Cenh, // Cross sections - Peels, // EELS probability dummy[3], // asymmetry parameter*Csca Finc_tot[3],Fsca_tot[3],Frp_tot[3], // total extinction and scattering forces, and their sum (radiation pressure) Cnorm, // normalizing factor from force to cross section diff --git a/src/ExpCount b/src/ExpCount deleted file mode 100644 index c7930257..00000000 --- a/src/ExpCount +++ /dev/null @@ -1 +0,0 @@ -7 \ No newline at end of file diff --git a/src/GenerateB.c b/src/GenerateB.c index 87d5178e..043ba414 100644 --- a/src/GenerateB.c +++ b/src/GenerateB.c @@ -43,8 +43,6 @@ extern const double beam_pars[]; extern const char *beam_fnameY; extern const char *beam_fnameX; extern const opt_index opt_beam; -extern const bool use_beam_center; -extern const bool use_beam_subopt; extern void cik01_(doublecomplex *z, doublecomplex *cbi0, doublecomplex *cdi0, doublecomplex *cbi1, doublecomplex *cdi1, doublecomplex *cbk0, doublecomplex *cdk0, doublecomplex *cbk1, doublecomplex *cdk1); @@ -390,8 +388,8 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light vCopy(incPolY,ey); } - printf("beam_center_0 = "EFORM3V"\n",COMP3V(beam_center_0)); - printf("beam_center = "EFORM3V"\n",COMP3V(beam_center)); + //printf("beam_center_0 = "EFORM3V"\n",COMP3V(beam_center_0)); + //printf("beam_center = "EFORM3V"\n",COMP3V(beam_center)); switch (beamtype) { case B_PLANE: // plane is separate to be fast (for non-surface) @@ -530,7 +528,7 @@ void GenerateB (const enum incpol which, // x - or y polarized incident light Q=1/(2*z-I); psi0=-I*Q*imExp(Q*ro2); // ctemp=exp(ik*z0)*psi0, z0 - non-scaled coordinate (z/scale_z) - ctemp=imExpReal(WaveNum*z/scale_z)*psi0; + ctemp=imExpReal(WaveNum*z/scale_z)*psi0; //or should be imExp? // the following logic (if-else-if...) is hard to replace by a simple switch if (beamtype==B_LMINUS) cvMultScal_RVec(ctemp,ex,b+j); // b[i]=ctemp*ex else { diff --git a/src/cmplx.h b/src/cmplx.h index 18132d19..9d124ac1 100644 --- a/src/cmplx.h +++ b/src/cmplx.h @@ -110,6 +110,7 @@ static inline doublecomplex imExp(const doublecomplex arg) { if(cimag(arg)==0) return imExpTable(creal(arg)); //this case is needed to make things faster for real argument else return imExpTable(creal(arg))*exp(-cimag(arg)); +} static inline doublecomplex imExpM1(const double arg) /* exp(i*arg) - 1 (should be used for small argument to avoid precision loss diff --git a/src/crosssec.c b/src/crosssec.c index aaa44b9b..c66b2497 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -535,17 +535,6 @@ static void CalcFieldFree(doublecomplex ebuff[static restrict 3], // where to wr doublecomplex expX, expY, expZ; #endif - if (ScatRelation==SQ_SO) { - // !!! this should never happen - if (anisotropy || rectDip || absorbing_host) LogError(ONE_POS,"Incompatibility error in CalcField"); - // calculate correction coefficient - if (scat_avg) na=0; - else na=DotProd(n,prop); - temp=kd*kd/24; //Implicit conversion of doublecomplex to double - in the case of complex kd - // mult_mat=1-(kd^2/24)(m^2-2(n.a)m+1) - for(i=0;i []","Sets the incident beam, either predefined or 'read' from file. All parameters of " "predefined beam types are floats except for or filenames.\n" "Default: plane",UNDEF,beam_opt}, - {PAR(beam_center)," ","Sets the center of the beam in the laboratory reference frame (in um). For most " - "beams it corresponds to the most symmetric point with zero phase, while for a point source or a fast " - "electron, it determines the real position in space.\n" - "Default: 0 0 0",3,NULL}, {PAR(chp_dir),"","Sets directory for the checkpoint (both for saving and loading).\n" "Default: "FD_CHP_DIR,1,NULL}, {PAR(chp_load),"","Restart a simulation from a checkpoint",0,NULL}, @@ -1038,14 +1031,6 @@ PARSE_FUNC(asym) calc_vec = true; calc_Csca = true; } -PARSE_FUNC(beam_center) -{ - if (Narg!=3) NargError(Narg,"-beam_center requires 3 arguments"); - use_beam_center = true; - ScanDoubleError(argv[1],&beam_center_0[0]); - ScanDoubleError(argv[2],&beam_center_0[1]); - ScanDoubleError(argv[3],&beam_center_0[2]); -} PARSE_FUNC(beam) { int i,j,need; @@ -1381,6 +1366,8 @@ PARSE_FUNC(m) ScanDoubleError(argv[2*i+1],&mre); ScanDoubleError(argv[2*i+2],&mim); abs_ref_index[i] = mre + I*mim; + //if (ref_index[i]==1) PrintErrorHelp("Given refractive index #%d is that of vacuum, which is not supported. " + // "Consider using, for instance, 1.0001 instead.",i+1); } } PARSE_FUNC(maxiter) From 4474872d1d582c1a88bdef1e6cf5dfead9d8e43b Mon Sep 17 00:00:00 2001 From: Alexander <54054998+Sunmosk@users.noreply.github.com> Date: Fri, 28 Jan 2022 00:45:34 +0700 Subject: [PATCH 71/80] Abs_cross fixed, volume integrals normalized to WaveNum0 --- src/CalculateE.c | 4 ++-- src/crosssec.c | 5 +++-- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index b7268712..5a2c8d10 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -819,8 +819,8 @@ static void CalcIntegralScatQuantities(const enum incpol which) if(absorbing_host) { double CscaTotal_CextTotal[2]; CrossSec_VolumeIntegral(CscaTotal_CextTotal); - PrintBoth(CCfile,"Csca_p (by Volume Integral)\t= "GFORM"\n",CscaTotal_CextTotal[0]); - PrintBoth(CCfile,"Cext_p (by Volume Integral)\t= "GFORM"\n",CscaTotal_CextTotal[1]); + PrintBoth(CCfile,"Csca_p\t= "GFORM"\n",CscaTotal_CextTotal[0]); + PrintBoth(CCfile,"Cext_p\t= "GFORM"\n",CscaTotal_CextTotal[1]); } if (calc_vec) { diff --git a/src/crosssec.c b/src/crosssec.c index c66b2497..7271fda2 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -893,6 +893,7 @@ double AbsCross(void) index=3*dip; for(i=0;i<3;i++) sum+=mult[mat][i]*cAbs2(pvec[index+i]); } + sum /= FOUR_PI; break; } MyInnerProduct(&sum,double_type,1,&Timing_ScatQuanComm); @@ -965,8 +966,8 @@ void CrossSec_VolumeIntegral(double CscaTotal_CextTotal[static restrict 2]) MyInnerProduct(&sumExt,double_type,1,&Timing_ScatQuanComm); MyInnerProduct(&sumExt2,double_type,1,&Timing_ScatQuanComm); - CscaTotal_CextTotal[0] = (FOUR_PI*sumSca-dipvol*cimag(epshost)*sumSca2)/creal(WaveNum); - CscaTotal_CextTotal[1] = -(FOUR_PI*sumExt-2*dipvol*cimag(epshost)*sumExt2)/creal(WaveNum); + CscaTotal_CextTotal[0] = (FOUR_PI*sumSca-dipvol*cimag(epshost)*sumSca2)*WaveNum0/creal(mhost); + CscaTotal_CextTotal[1] = -(FOUR_PI*sumExt-2*dipvol*cimag(epshost)*sumExt2)*WaveNum0/creal(mhost); } From 2b0e9697f932296d542d242464fa964336d1ded2 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Fri, 28 Jan 2022 13:25:36 +0700 Subject: [PATCH 72/80] warnings fix --- misc/ADDAwrapper/Readme.txt | 4 +++- .../__pycache__/ADDAwrapper.cpython-39.pyc | Bin 0 -> 21609 bytes src/CalculateE.c | 3 +-- 3 files changed, 4 insertions(+), 3 deletions(-) create mode 100644 misc/ADDAwrapper/__pycache__/ADDAwrapper.cpython-39.pyc diff --git a/misc/ADDAwrapper/Readme.txt b/misc/ADDAwrapper/Readme.txt index 3d1a807d..e5326d9f 100644 --- a/misc/ADDAwrapper/Readme.txt +++ b/misc/ADDAwrapper/Readme.txt @@ -2,7 +2,9 @@ ADDA Wrapper Version 0.6 2021.08 -Script performs batch simulations using ADDA. For more info read the following articles. +Script performs batch simulations using ADDA. For more info read the following articles. The easiest way to see how it works is to go to /adda/examples/eels/ and run any of the examples. + +For more info read the following articles. ADDA: Maxim A. Yurkin, "User Manual for the Discrete Dipole Approximation Code ADDA" EELS and CL: Kichigin&Yurkin, "Simulating Electron-energy-loss Spectroscopy and Cathodoluminescence in the Discrete Dipole Approximation" Extrapolation: Yurkin et al., "Convergence of the discrete dipole approximation. II. 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zEf{RC@pa~*Fo(cXG4;k4AKvKOc=ixfpKdnF2xiIRPVs?@2nJnwb#xT3pU8{-{6PY!IAi`O9MdCs{UinT2?BK%;d~IYogCaz zBQ#a_)OB)`k#lf=Bg`-NN({Juv^A<=YKEI<6bK*2W~6L2a>0Jp(%+KM8WSut(VD;u z8EsB5v5GJn1Q((8S{nC0qYyp>jXkqE+cWlK7<;iFpk^*~WSdzT>(S+>LiFF|?P5Xv z9GCH}RC`Ke_!KW*D%bErSmO#@KuL`kY0oyUAP_GBa~OZjE78E~l8DrZE#vnvwo)4l zOGg&?gLZJsw3BD#C0qP#(7AKB^w8|;*x5p(k*#+77sk4e#uGYf%+AiAe4!JmuI-DV}xA2PbsSSMbIx>DX zrOTWGYpd&A5?LGA2$YE}(@8ZTFOBv?{Bl3J#+&d2ZSYKiXnaO_h&Xt{2 a=VY8Gor&~r=ZG`wj5rTCb0~R}lmEXSQ>$?R literal 0 HcmV?d00001 diff --git a/src/CalculateE.c b/src/CalculateE.c index 5a2c8d10..48331037 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -793,8 +793,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) PrintBoth(CCfile,"Csca\t= "GFORM"\nQsca\t= "GFORM"\n",Csca,Csca*inv_G); } if (beamtype==B_ELECTRON) { - double Pext, Peels, Pcl, Crad; - double hbar = 1.054571817e-27; + double Pext, Peels, Pcl; double hbar_SI = 1.054571817e-34; double hbar_ev = 6.582119569e-16; fprintf(CCfile,"\nEELS and Cathodoluminescence\n\n"); From 6103e4f2f17ca7211db584e29e09df3c34065a62 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Thu, 3 Feb 2022 18:18:50 +0700 Subject: [PATCH 73/80] Adapted ADDAwrapper for Windows --- examples/eels/nanorod/run.py | 4 +- examples/eels/sphere/run.py | 4 +- misc/ADDAwrapper/ADDAwrapper.py | 70 ++++++++++++------ .../__pycache__/ADDAwrapper.cpython-39.pyc | Bin 21609 -> 0 bytes 4 files changed, 50 insertions(+), 28 deletions(-) mode change 100755 => 100644 examples/eels/nanorod/run.py mode change 100755 => 100644 examples/eels/sphere/run.py mode change 100755 => 100644 misc/ADDAwrapper/ADDAwrapper.py delete mode 100644 misc/ADDAwrapper/__pycache__/ADDAwrapper.cpython-39.pyc diff --git a/examples/eels/nanorod/run.py b/examples/eels/nanorod/run.py old mode 100755 new mode 100644 index fb7bce95..bccb95a9 --- a/examples/eels/nanorod/run.py +++ b/examples/eels/nanorod/run.py @@ -4,8 +4,8 @@ # ADDAWrapper parameters aw_parameters = dict( - #adda_exec = "../../win64/adda.exe", #path to ADDA executable - adda_exec = os.path.abspath(__file__ + "/../../../../src/seq/adda"), #path to ADDA executable + #adda_exec = os.path.abspath(__file__ + "/../../../../win64/adda.exe"), #path to ADDA executable + adda_exec = aw.addaexec_find(mode="seq"), #path to ADDA executable parallel_procs = multiprocessing.cpu_count()-1, #number of parallel processes is equal to the number of processor cores minus 1 mp_file = os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/refractive_index/" + "Au_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im diff --git a/examples/eels/sphere/run.py b/examples/eels/sphere/run.py old mode 100755 new mode 100644 index d1fbfc1e..c216a61e --- a/examples/eels/sphere/run.py +++ b/examples/eels/sphere/run.py @@ -4,8 +4,8 @@ # ADDAWrapper parameters aw_parameters = dict( - #adda_exec = "../../win64/adda.exe", #path to ADDA executable - adda_exec = os.path.abspath(__file__ + "/../../../../src/seq/adda"), #path to ADDA executable + #adda_exec = os.path.abspath(__file__ + "/../../../../win64/adda.exe"), #path to ADDA executable + adda_exec = aw.addaexec_find(mode="seq"), #path to ADDA executable parallel_procs = multiprocessing.cpu_count()-1, #number of parallel processes is equal to the number of processor cores minus 1 mp_file = os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/refractive_index/" + "Ag_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im diff --git a/misc/ADDAwrapper/ADDAwrapper.py b/misc/ADDAwrapper/ADDAwrapper.py old mode 100755 new mode 100644 index 0f157a7d..8aaf7a64 --- a/misc/ADDAwrapper/ADDAwrapper.py +++ b/misc/ADDAwrapper/ADDAwrapper.py @@ -3,6 +3,25 @@ import matplotlib.pyplot as plt from matplotlib.ticker import AutoMinorLocator +def addaexec_name(mode): + if mode!="seq" and mode!="mpi" and mode!="ocl": + print(f"ERROR: unkwnown mode {mode}") + return None + if mode == "seq" : return "adda"; return f"adda_{mode}" + +def addaexec_find(mode="seq"): + name = addaexec_name(mode) + if name == None : return + if os.system(name + " > " + os.devnull + " 2>&1") == 0 : return name + #print(name) + cmdline = os.path.abspath(__file__ + f"/../../../src/seq/{name}") + if os.system(cmdline + " -V > " + os.devnull + " 2>&1") == 0 : return cmdline + #print(cmdline) + cmdline = os.path.abspath(__file__ + f"/../../../win64/{name}") + if os.name == "nt" and os.system(cmdline + " -V > " + os.devnull + " 2>&1") == 0 : return cmdline + #print(cmdline) + print(f"ERROR: No working {name} binary found") + def label_for_plot(match): if match[0] == "P": return match[0] + r"$_{\rm " + match[1:].upper() + "}$" + ", eV$^{-1}$" @@ -110,6 +129,7 @@ def spectrum_execute(aw_parameters,adda_cmdlineargs,dirname): if "lambda" in adda_cmdlineargs: del adda_cmdlineargs["lambda"] cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) + print(cmdline) mp_file = aw_parameters["mp_file"] ev_min, ev_max = aw_parameters["ev_range"] mdata = mp_range_read(mp_file,ev_min,ev_max) @@ -119,11 +139,11 @@ def spectrum_execute(aw_parameters,adda_cmdlineargs,dirname): cmdlines = [] for i in mdata: cmdline_i = cmdline - cmdline_i += f" -dir '{dirname}/ADDA_output/{i[0]}'" + output_dir = os.path.abspath(dirname + f"/ADDA_output/{i[0]}") + cmdline_i += f' -dir "{output_dir}"' cmdline_i += " -lambda %s" % ev_to_nm(i[0]) cmdline_i += f" -m {i[1]} {i[2]}" - #cmdline_i += f" -m 1.33 0 {i[1]} {i[2]}" - cmdline_i += " > /dev/null" + cmdline_i += " > " + os.devnull cmdlines.append(cmdline_i) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) @@ -134,7 +154,7 @@ def spectrum_collect(match,dirname, silent=False): for ev in evs: values.append(parse_value(f"{dirname}/ADDA_output/{ev}/CrossSec-Y",match)) with open(f"{dirname}/{match}.csv", 'w') as file: - writer = csv.writer(file, delimiter=',') + writer = csv.writer(file, delimiter=',', lineterminator='\n') writer.writerow(["ev",match]) writer.writerows(zip(evs,values)) print_log(f"Saved {dirname}/{match}.csv", silent=silent) @@ -244,10 +264,11 @@ def spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname): for i in mdata: cmdline_i = cmdline cmdline_i += f" -beam_center {beam_center}" - cmdline_i += f" -dir '{point_dir}/ADDA_output/{i[0]}'" + dir_fixed = os.path.abspath(point_dir + f"/ADDA_output/{i[0]}") + cmdline_i += f' -dir "{dir_fixed}"' cmdline_i += " -lambda %s" % ev_to_nm(i[0]) cmdline_i += f" -m {i[1]} {i[2]}" - cmdline_i += " > /dev/null" + cmdline_i += " > " + os.devnull cmdlines.append(cmdline_i) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) @@ -266,7 +287,7 @@ def spectrumline_collect(match, dirname): #print(points) xs = np.genfromtxt(f"{dirname}/{dirs[0]}/{match}.csv", delimiter=',')[1:,0] with open(f"{dirname}/{match}.csv", 'w') as file: - writer = csv.writer(file, delimiter=',') + writer = csv.writer(file, delimiter=',', lineterminator='\n') writer.writerows(zip(["Point no.", "x [nm]", "y [nm]"],*points)) writer.writerow("-"*(len(points)+1)) valuenames = ["eV"] + ['Peels']*len(points) @@ -336,19 +357,19 @@ def extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): print_log(f"{cmdline}",dirname) print_log(f"mp_file: {mp_file}",dirname) print_log(f"ev = {mdata[0]}",dirname) - print_log(f"mp_re = {mdata[1]}",dirname) - print_log(f"mp_im = {mdata[2]}",dirname) + print_log(f"m_p = {mdata[1]} + {mdata[2]}*I",dirname) print_log(f"Varying grids: {grids}",dirname) cmdlines = [] for i in grids: cmdline_i = cmdline - cmdline_i += f" -dir '{dirname}/ADDA_output/{i}'" + dir_fixed = os.path.abspath(dirname + f"/ADDA_output/{i}") + cmdline_i += f' -dir "{dir_fixed}"' cmdline_i += f" -grid {i}" - cmdline_i += " > /dev/null" + cmdline_i += " > " + os.devnull cmdlines.append(cmdline_i) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) with open(f"{dirname}/ADDA_cmdlineargs.csv", 'w') as file: - writer = csv.writer(file) + writer = csv.writer(file, delimiter=',', lineterminator='\n') for key, value in adda_cmdlineargs.items(): writer.writerow([key, value]) print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) @@ -370,12 +391,12 @@ def extrapolation_collect(match, dirname): a = np.flip(fit) error = 2*np.sqrt(np.flip(np.diag(cov))) with open(f"{dirname}/{match}.csv", 'w') as file: - writer = csv.writer(file, delimiter=',') + writer = csv.writer(file, delimiter=',', lineterminator='\n') writer.writerow(["grids","ys","values"]) writer.writerows(zip(grids,ys,values)) print(f"Saved to {dirname}/{match}.csv") with open(f"{dirname}/{match}_fit.csv", 'w') as file: - writer = csv.writer(file, delimiter=',') + writer = csv.writer(file, delimiter=',', lineterminator='\n') writer.writerow(["a[i]","error[i]"]) writer.writerows(zip(a,error)) print(f"Saved to {dirname}/{match}_fit.csv") @@ -424,7 +445,7 @@ def spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): adda_cmdlineargs["lambda"] = lam adda_cmdlineargs["m"] = f"{mre} {mim}" with open(f"{dirname}/ADDA_cmdlineargs.csv", 'w') as file: - writer = csv.writer(file) + writer = csv.writer(file, delimiter=',', lineterminator='\n') for key, value in adda_cmdlineargs.items(): writer.writerow([key, value]) del adda_cmdlineargs["lambda"] @@ -440,11 +461,12 @@ def spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): os.mkdir(f"{dirname}/ADDA_output/{grid_i}") for mdata_j in mdata: cmdline_i = cmdline - cmdline_i += f" -dir '{dirname}/ADDA_output/{grid_i}/{mdata_j[0]}'" + dir_fixed = os.path.abspath(dirname + f"/ADDA_output/{grid_i}/{mdata_j[0]}") + cmdline_i += f' -dir "{dir_fixed}"' cmdline_i += f" -grid {grid_i}" cmdline_i += " -lambda %s" % ev_to_nm(mdata_j[0]) cmdline_i += f" -m {mdata_j[1]} {mdata_j[2]}" - cmdline_i += " > /dev/null" + cmdline_i += " > " + os.devnull cmdlines.append(cmdline_i) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) @@ -472,7 +494,7 @@ def spectrum_with_extrapolation_collect(match, dirname): fit_values.append(a[0]) fit_errors.append(error[0]) with open(f"{dirname}/{match}_fit.csv", 'w') as file: - writer = csv.writer(file, delimiter=',') + writer = csv.writer(file, delimiter=',', lineterminator='\n') writer.writerow(["ev",match,"error"]) writer.writerows(zip(evs,fit_values,fit_errors)) print(f"Saved to {dirname}/{match}_fit.csv") @@ -521,25 +543,25 @@ def scan_execute(aw_parameters,adda_cmdlineargs,dirname): del adda_cmdlineargs["beam_center"] cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) with open(f"{dirname}/ADDA_cmdlineargs.csv", 'w') as file: - writer = csv.writer(file) + writer = csv.writer(file, delimiter=',', lineterminator='\n') for key, value in adda_cmdlineargs.items(): writer.writerow([key, value]) print_log(f"{cmdline}",dirname) print_log(f"mp_file: {mp_file}",dirname) print_log(f"ev = {ev}",dirname) - print_log(f"mp_re = {mdata[1]}",dirname) - print_log(f"mp_im = {mdata[2]}",dirname) + print_log(f"m_p = {mdata[1]} + {mdata[2]}*I",dirname) print_log(f"Varying (x_left,x_right) = ({x_left},{x_right}) nm",dirname) print_log(f"Varying (y_bottom,y_top) = ({y_bottom},{y_top}) nm",dirname) cmdlines = [] for x0_i in x0s: for y0_i in y0s: cmdline_i = cmdline - cmdline_i += f" -dir '{dirname}/ADDA_output/{x0_i}_{y0_i}'" + dir_fixed = os.path.abspath(dirname + f"/ADDA_output/{x0_i}_{y0_i}") + cmdline_i += f' -dir "{dir_fixed}"' beam_list[0], beam_list[1] = str(x0_i), str(y0_i) beam_center = (" ").join(beam_list) cmdline_i += f" -beam_center {beam_center}" - cmdline_i += " > /dev/null" + cmdline_i += " > " + os.devnull cmdlines.append(cmdline_i) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) @@ -555,7 +577,7 @@ def scan_collect(match, dirname): ys.append(float(xy[1])) values.append(parse_value(f"{dirname}/ADDA_output/{dir_i}/CrossSec-Y",match)) with open(f"{dirname}/{match}.csv", 'w') as file: - writer = csv.writer(file, delimiter=',') + writer = csv.writer(file, delimiter=',', lineterminator='\n') writer.writerow(["x","y",match]) writer.writerows(zip(xs,ys,values)) print(f"Saved to {dirname}/{match}.csv") diff --git a/misc/ADDAwrapper/__pycache__/ADDAwrapper.cpython-39.pyc b/misc/ADDAwrapper/__pycache__/ADDAwrapper.cpython-39.pyc deleted file mode 100644 index acdfb280362dae5354a38224901c72eb37b867df..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 21609 zcmd6Pd5|3Eb>DQ))ibj*J3D(HSPa1>hyihvq9lj}Nb!tl}zxV_qedgX4&LOr=%k!`5O!4XG?jMpaG?<2a`BY6Qn|RZyciPN*?8 zj^m`7P?I=LsVOy$sJl@zuNKrjIPO+^ z)x9_t)jn0i@h-Jr-G}2IbwC}&@ox2mI;0Nc%msBs9Yx7K>X^D8$Gz$S^#&a8RS&8+ z;80m&y?BEKJ9cwnD|4V& 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1f1c83b8506c7f3862175c94a0cbead4962e3c95 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Thu, 3 Feb 2022 19:36:49 +0700 Subject: [PATCH 74/80] Update ADDAwrapper.py --- misc/ADDAwrapper/ADDAwrapper.py | 19 +++++++------------ 1 file changed, 7 insertions(+), 12 deletions(-) diff --git a/misc/ADDAwrapper/ADDAwrapper.py b/misc/ADDAwrapper/ADDAwrapper.py index 8aaf7a64..e7d4514d 100644 --- a/misc/ADDAwrapper/ADDAwrapper.py +++ b/misc/ADDAwrapper/ADDAwrapper.py @@ -2,24 +2,20 @@ import numpy as np import matplotlib.pyplot as plt from matplotlib.ticker import AutoMinorLocator - -def addaexec_name(mode): + +def addaexec_find(mode="seq"): if mode!="seq" and mode!="mpi" and mode!="ocl": print(f"ERROR: unkwnown mode {mode}") - return None - if mode == "seq" : return "adda"; return f"adda_{mode}" - -def addaexec_find(mode="seq"): - name = addaexec_name(mode) - if name == None : return + return + if mode == "seq": + name="adda" + else: + name=f"adda_{mode}" if os.system(name + " > " + os.devnull + " 2>&1") == 0 : return name - #print(name) cmdline = os.path.abspath(__file__ + f"/../../../src/seq/{name}") if os.system(cmdline + " -V > " + os.devnull + " 2>&1") == 0 : return cmdline - #print(cmdline) cmdline = os.path.abspath(__file__ + f"/../../../win64/{name}") if os.name == "nt" and os.system(cmdline + " -V > " + os.devnull + " 2>&1") == 0 : return cmdline - #print(cmdline) print(f"ERROR: No working {name} binary found") def label_for_plot(match): @@ -129,7 +125,6 @@ def spectrum_execute(aw_parameters,adda_cmdlineargs,dirname): if "lambda" in adda_cmdlineargs: del adda_cmdlineargs["lambda"] cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) - print(cmdline) mp_file = aw_parameters["mp_file"] ev_min, ev_max = aw_parameters["ev_range"] mdata = mp_range_read(mp_file,ev_min,ev_max) From 133ef020fb2a64e1e987b2c5d479e754f9249b0b Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Tue, 8 Feb 2022 13:46:34 +0700 Subject: [PATCH 75/80] adda "varyany" to ADDAwrapper --- misc/ADDAwrapper/ADDAwrapper.py | 134 +++++++++++++++++++++++--------- misc/ADDAwrapper/Readme.txt | 4 +- 2 files changed, 98 insertions(+), 40 deletions(-) diff --git a/misc/ADDAwrapper/ADDAwrapper.py b/misc/ADDAwrapper/ADDAwrapper.py index e7d4514d..3bdcd614 100644 --- a/misc/ADDAwrapper/ADDAwrapper.py +++ b/misc/ADDAwrapper/ADDAwrapper.py @@ -106,6 +106,38 @@ def parse_value(file,match): break return value +def plot_create(): + fig = plt.figure(constrained_layout=True) + ax = fig.add_subplot(1, 1, 1) + ax.ticklabel_format(axis="y", style="sci", scilimits=(0,0)) + ax.set_xlabel("Energy, eV") + ax.xaxis.set_minor_locator(AutoMinorLocator()) + ax.yaxis.set_minor_locator(AutoMinorLocator()) + ax.grid(which="both", axis="x", linestyle="dotted", zorder=0) + ax.tick_params(bottom=True, top=True, left=True, right=True, which = "both") + ax.tick_params(labelbottom=True, labeltop=False, labelleft=True, labelright=False) + plot_setrcparams() + return fig, ax + +def plot_setaspect(ax): + xleft, xright = ax.get_xlim() + ybottom, ytop = ax.get_ylim() + ax.set_aspect(abs((xright-xleft)/(ybottom-ytop))*.5625) + +def plot_setrcparams(): + SMALL_SIZE = 12 + MEDIUM_SIZE = 14 + BIGGER_SIZE = 16 + + plt.rc('font', **{'family': 'serif', 'serif': 'Arial'}) + plt.rc('font', size=SMALL_SIZE) # controls default text sizes + plt.rc('axes', titlesize=SMALL_SIZE) # fontsize of the axes title + plt.rc('axes', labelsize=MEDIUM_SIZE) # fontsize of the x and y labels + plt.rc('xtick', labelsize=SMALL_SIZE) # fontsize of the tick labels + plt.rc('ytick', labelsize=SMALL_SIZE) # fontsize of the tick labels + plt.rc('legend', fontsize=SMALL_SIZE) # legend fontsize + plt.rc('figure', titlesize=BIGGER_SIZE) # fontsize of the figure title + def exec_cmdlines(cmdlines,parallel_procs): pool = multiprocessing.Pool(parallel_procs) result_list_tqdm = [] @@ -113,6 +145,65 @@ def exec_cmdlines(cmdlines,parallel_procs): result_list_tqdm.append(result) return result_list_tqdm +def varyany_execute(aw_parameters,adda_cmdlineargs,dirname,var,var_range): + aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) + start_time = time.time() + shutil.rmtree(dirname, ignore_errors=True) + os.makedirs(dirname, exist_ok=True) + os.makedirs(f"{dirname}/ADDA_output", exist_ok=True) + print() + print_log("--- Vary any parameter: executing simulations",dirname) + print_log(f"Number of parallel threads: {aw_parameters['parallel_procs']}",dirname) + if var in adda_cmdlineargs: + del adda_cmdlineargs[var] + mp_file = aw_parameters["mp_file"] + ev = aw_parameters["ev"] + mdata = mp_single_read(mp_file,ev) + lam = ev_to_nm(ev) + adda_cmdlineargs["lambda"] = lam + mre = mdata[1] + mim = mdata[2] + adda_cmdlineargs["m"] = f"{mre} {mim}" + cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) + print_log(f"{cmdline}",dirname) + print_log(f"mp = {mre} + {mim}*I",dirname) + print_log(f"Varying {var} from {var_range[0]} to {var_range[-1]}",dirname) + cmdlines = [] + for i in var_range: + cmdline_i = cmdline + output_dir = os.path.abspath(dirname + f"/ADDA_output/{i}") + cmdline_i += f' -dir "{output_dir}"' + cmdline_i += f" -{var} %s" % str(i) + cmdline_i += " > /dev/null" + cmdlines.append(cmdline_i) + #print(cmdlines) + exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) + print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) + +def varyany_collect(match,dirname, silent=False): + xs = sorted([d.name for d in os.scandir(f"{dirname}/ADDA_output") if d.is_dir()]) + print(xs) + values = [] + for x in xs: + values.append(parse_value(f"{dirname}/ADDA_output/{x}/CrossSec-Y",match)) + with open(f"{dirname}/{match}.csv", 'w') as file: + writer = csv.writer(file, delimiter=',', lineterminator='\n') + writer.writerow(["var",match]) + writer.writerows(zip(xs,values)) + print_log(f"Saved {dirname}/{match}.csv", silent=silent) + +def varyany_plot(match,dirname): + data = np.genfromtxt(f"{dirname}/{match}.csv", delimiter=',')[1:] + fig,ax = plot_create() + ax.plot(data[:,0], data[:,1], label=label_for_plot(match), color=color_for_plot(match), linestyle="none", marker=".") + ax.set_xlim([min(data[:,0]),max(data[:,0])]) + ax.set_ylabel(label_for_plot(match)) + #ax.legend() + plot_setaspect(ax) + ax.set_xlabel("") + fig.savefig(f"{dirname}/{match}.svg", bbox_inches='tight') + print_log(f"Saved {dirname}/{match}.svg") + def spectrum_execute(aw_parameters,adda_cmdlineargs,dirname): aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) start_time = time.time() @@ -154,38 +245,6 @@ def spectrum_collect(match,dirname, silent=False): writer.writerows(zip(evs,values)) print_log(f"Saved {dirname}/{match}.csv", silent=silent) -def plot_create(): - fig = plt.figure(constrained_layout=True) - ax = fig.add_subplot(1, 1, 1) - ax.ticklabel_format(axis="y", style="sci", scilimits=(0,0)) - ax.set_xlabel("eV") - ax.xaxis.set_minor_locator(AutoMinorLocator()) - ax.yaxis.set_minor_locator(AutoMinorLocator()) - ax.grid(which="both", axis="x", linestyle="dotted", zorder=0) - ax.tick_params(bottom=True, top=True, left=True, right=True, which = "both") - ax.tick_params(labelbottom=True, labeltop=False, labelleft=True, labelright=False) - plot_setrcparams() - return fig, ax - -def plot_setaspect(ax): - xleft, xright = ax.get_xlim() - ybottom, ytop = ax.get_ylim() - ax.set_aspect(abs((xright-xleft)/(ybottom-ytop))*.5625) - -def plot_setrcparams(): - SMALL_SIZE = 12 - MEDIUM_SIZE = 14 - BIGGER_SIZE = 16 - - plt.rc('font', **{'family': 'serif', 'serif': 'Arial'}) - plt.rc('font', size=SMALL_SIZE) # controls default text sizes - plt.rc('axes', titlesize=SMALL_SIZE) # fontsize of the axes title - plt.rc('axes', labelsize=MEDIUM_SIZE) # fontsize of the x and y labels - plt.rc('xtick', labelsize=SMALL_SIZE) # fontsize of the tick labels - plt.rc('ytick', labelsize=SMALL_SIZE) # fontsize of the tick labels - plt.rc('legend', fontsize=SMALL_SIZE) # legend fontsize - plt.rc('figure', titlesize=BIGGER_SIZE) # fontsize of the figure title - def spectrum_plot(match,dirname): data = np.genfromtxt(f"{dirname}/{match}.csv", delimiter=',')[1:] fig,ax = plot_create() @@ -345,8 +404,7 @@ def extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): y_max = 4*y_min ys = np.exp(np.linspace(math.log(y_min), math.log(y_max), 9)) grids = np.rint((2*math.pi/lam)*(size/ys)*m_abs).astype(np.int32) - #grids = np.flip([180,152,128,108,90,76,64,54,46]) - #grids = np.flip([90,76,64,54,46,38,32,28,22]) + #grids = np.asarray([128, 112, 96, 80, 64, 56, 48, 40, 32]) del adda_cmdlineargs["grid"] cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) print_log(f"{cmdline}",dirname) @@ -572,10 +630,10 @@ def scan_collect(match, dirname): ys.append(float(xy[1])) values.append(parse_value(f"{dirname}/ADDA_output/{dir_i}/CrossSec-Y",match)) with open(f"{dirname}/{match}.csv", 'w') as file: - writer = csv.writer(file, delimiter=',', lineterminator='\n') - writer.writerow(["x","y",match]) - writer.writerows(zip(xs,ys,values)) - print(f"Saved to {dirname}/{match}.csv") + writer = csv.writer(file, delimiter=',', lineterminator='\n') + writer.writerow(["x","y",match]) + writer.writerows(zip(xs,ys,values)) + print(f"Saved to {dirname}/{match}.csv") def scan_plot(match, dirname, details=True): with open(f"{dirname}/ADDA_cmdlineargs.csv") as file: diff --git a/misc/ADDAwrapper/Readme.txt b/misc/ADDAwrapper/Readme.txt index e5326d9f..0069bf22 100644 --- a/misc/ADDAwrapper/Readme.txt +++ b/misc/ADDAwrapper/Readme.txt @@ -1,6 +1,6 @@ ADDA Wrapper -Version 0.6 -2021.08 +2021.08 Version 0.6 +2022.02 Version 0.7. Optimized to work under Windows. Added a function "varyany" to vary anyb of the desired variable in ADDA, for example, "mhost" to see how Peels changes when the Cherenkov effect starts. Script performs batch simulations using ADDA. For more info read the following articles. The easiest way to see how it works is to go to /adda/examples/eels/ and run any of the examples. From c967f038b306430d0264b998c064ac6c08f584c0 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Thu, 17 Feb 2022 12:19:02 +0700 Subject: [PATCH 76/80] Wrapper now plots in proper 10^-3 rather than former 1e-3 --- misc/ADDAwrapper/ADDAwrapper.py | 17 ++++++++++++++--- src/Makefile | 4 +--- 2 files changed, 15 insertions(+), 6 deletions(-) diff --git a/misc/ADDAwrapper/ADDAwrapper.py b/misc/ADDAwrapper/ADDAwrapper.py index 3bdcd614..a3d6d649 100644 --- a/misc/ADDAwrapper/ADDAwrapper.py +++ b/misc/ADDAwrapper/ADDAwrapper.py @@ -1,7 +1,7 @@ import os, shutil, re, csv, time, multiprocessing, tqdm, math import numpy as np import matplotlib.pyplot as plt -from matplotlib.ticker import AutoMinorLocator +from matplotlib.ticker import AutoMinorLocator, ScalarFormatter def addaexec_find(mode="seq"): if mode!="seq" and mode!="mpi" and mode!="ocl": @@ -20,6 +20,7 @@ def addaexec_find(mode="seq"): def label_for_plot(match): if match[0] == "P": + if match[1:] == "ext": return "P" + r"$_{\rm ext}$" + ", eV$^{-1}$" return match[0] + r"$_{\rm " + match[1:].upper() + "}$" + ", eV$^{-1}$" elif match[0] == "C": return match + ", nm$^2$" @@ -109,7 +110,11 @@ def parse_value(file,match): def plot_create(): fig = plt.figure(constrained_layout=True) ax = fig.add_subplot(1, 1, 1) - ax.ticklabel_format(axis="y", style="sci", scilimits=(0,0)) + #ax.ticklabel_format(axis="y", style="sci", scilimits=(0,0)) + formatter = ScalarFormatter(useMathText=True) + formatter.set_scientific(True) + formatter.set_powerlimits((0,0)) + ax.yaxis.set_major_formatter(formatter) ax.set_xlabel("Energy, eV") ax.xaxis.set_minor_locator(AutoMinorLocator()) ax.yaxis.set_minor_locator(AutoMinorLocator()) @@ -129,6 +134,10 @@ def plot_setrcparams(): MEDIUM_SIZE = 14 BIGGER_SIZE = 16 + # SMALL_SIZE = 16 + # MEDIUM_SIZE = 18 + # BIGGER_SIZE = 16 + plt.rc('font', **{'family': 'serif', 'serif': 'Arial'}) plt.rc('font', size=SMALL_SIZE) # controls default text sizes plt.rc('axes', titlesize=SMALL_SIZE) # fontsize of the axes title @@ -137,6 +146,8 @@ def plot_setrcparams(): plt.rc('ytick', labelsize=SMALL_SIZE) # fontsize of the tick labels plt.rc('legend', fontsize=SMALL_SIZE) # legend fontsize plt.rc('figure', titlesize=BIGGER_SIZE) # fontsize of the figure title + + #plt.rc('legend', fontsize=32) # legend fontsize def exec_cmdlines(cmdlines,parallel_procs): pool = multiprocessing.Pool(parallel_procs) @@ -182,7 +193,7 @@ def varyany_execute(aw_parameters,adda_cmdlineargs,dirname,var,var_range): def varyany_collect(match,dirname, silent=False): xs = sorted([d.name for d in os.scandir(f"{dirname}/ADDA_output") if d.is_dir()]) - print(xs) + #print(xs) values = [] for x in xs: values.append(parse_value(f"{dirname}/ADDA_output/{x}/CrossSec-Y",match)) diff --git a/src/Makefile b/src/Makefile index f6e31a30..719b1aca 100644 --- a/src/Makefile +++ b/src/Makefile @@ -175,14 +175,12 @@ override EXTRA_FLAGS += #FFTW3_LIB_PATH := $(HOME)/lib #FFTW3_INC_PATH := "$(abspath ./../lib)" #FFTW3_LIB_PATH := "$(abspath ./../lib)" -FFTW3_INC_PATH := "/opt/homebrew/include" -FFTW3_LIB_PATH := "/opt/homebrew/lib" # --Fortran library path-- # If your environment does not specify search path for Fortran libraries, you may get errors during linking of ADDA. # For instance, this may happen on macOS. Then uncomment the following line and modify the path if needed. # This variable can also be defined in the enviroment or in the command line of make (see explanation above for OPTIONS) -FORT_LIB_PATH := /usr/local/gfortran/lib +#FORT_LIB_PATH := /usr/local/gfortran/lib #======================================================================================================================= # !!! End of control section. Everything below is not designed to be modified by user. However, advanced users may wish From 2b8241c2581f039ff38460eb923abfc4ae3b7a05 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Mon, 21 Feb 2022 12:47:14 +0700 Subject: [PATCH 77/80] ADDAwrapper now can visualize the dipole set +updated the nanorod example to include the nanorod dipole set representation generation --- examples/eels/nanorod/run.py | 50 ++++++++++++++++++++------------- misc/ADDAwrapper/ADDAwrapper.py | 46 ++++++++++++++++++++++++++++-- 2 files changed, 74 insertions(+), 22 deletions(-) diff --git a/examples/eels/nanorod/run.py b/examples/eels/nanorod/run.py index bccb95a9..11350345 100644 --- a/examples/eels/nanorod/run.py +++ b/examples/eels/nanorod/run.py @@ -53,25 +53,35 @@ ### Executing commands if __name__ == '__main__': - # Execute spectra simulations for different positions of the beam to find plasmon peaks - dirname = os.path.abspath(__file__ + "/../" + "spectrumline") - aw_parameters["spectrumline_startpoint"] = (10,0) # (x,y) [nm] - aw_parameters["spectrumline_endpoint"] = (10,50) # (x,y) [nm] - aw_parameters["spectrumline_points"] = 15 # how many points, including startpoint and endpoint - aw.spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname) # Execute simulation - aw.spectrumline_collect("Peels",dirname) # Collect EELS spectrum - aw.spectrumline_plot("Peels",dirname) # Plot EELS spectrum - aw.spectrumline_collect("Pcl",dirname) # Collect CL spectrum - aw.spectrumline_plot("Pcl",dirname) # Plot CL spectrum + # # Execute spectra simulations for different positions of the beam to find plasmon peaks + # dirname = os.path.abspath(__file__ + "/../" + "spectrumline") + # aw_parameters["spectrumline_startpoint"] = (10,0) # (x,y) [nm] + # aw_parameters["spectrumline_endpoint"] = (10,50) # (x,y) [nm] + # aw_parameters["spectrumline_points"] = 15 # how many points, including startpoint and endpoint + # aw.spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname) # Execute simulation + # aw.spectrumline_collect("Peels",dirname) # Collect EELS spectrum + # aw.spectrumline_plot("Peels",dirname) # Plot EELS spectrum + # aw.spectrumline_collect("Pcl",dirname) # Collect CL spectrum + # aw.spectrumline_plot("Pcl",dirname) # Plot CL spectrum - # Execute scan of particle's cross-section for single energy ev - dirname = os.path.abspath(__file__ + "/../" + "scan2.4") - aw_parameters["ev"] = 2.4 - aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) - # Collect and map scanned EELS/CL probabilities on particle's cross-section - aw.scan_collect("Peels",dirname) - aw.scan_plot("Peels",dirname) - aw.scan_collect("Pcl",dirname) - aw.scan_plot("Pcl",dirname) - + # # Execute scan of particle's cross-section for single energy ev + # dirname = os.path.abspath(__file__ + "/../" + "scan2.4") + # aw_parameters["ev"] = 2.4 + # aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) + # # Collect and map scanned EELS/CL probabilities on particle's cross-section + # aw.scan_collect("Peels",dirname) + # aw.scan_plot("Peels",dirname) + # aw.scan_collect("Pcl",dirname) + # aw.scan_plot("Pcl",dirname) + + # Visual representation of the dipole set + cmdline = aw.cmdline_construct(aw_parameters,adda_cmdlineargs) + cmdline += f" -dir {os.path.abspath(__file__ + '/../geom/')}" + cmdline += " -save_geom" + cmdline += " > /dev/null" + os.system(cmdline) + fig1,ax1 = aw.geometry("geom/capsule.geom", ["gold"]) + ax1.axis("off") + ax1.view_init(30, -30) + fig1.savefig("geometry.svg", bbox_inches='tight') diff --git a/misc/ADDAwrapper/ADDAwrapper.py b/misc/ADDAwrapper/ADDAwrapper.py index a3d6d649..1285ccf9 100644 --- a/misc/ADDAwrapper/ADDAwrapper.py +++ b/misc/ADDAwrapper/ADDAwrapper.py @@ -107,6 +107,48 @@ def parse_value(file,match): break return value +def midpoints(x): + sl = () + for i in range(x.ndim): + x = (x[sl + np.index_exp[:-1]] + x[sl + np.index_exp[1:]]) / 2.0 + sl += np.index_exp[:] + return x + +def geometry(geom_path,colorlist=None): + if colorlist == None: + colorlist = ["deepskyblue", "silver", "gold", "yellowgreen", "tomato", "darkviolet", "peru", "darkorange"] + data = np.genfromtxt(geom_path, delimiter=' ', dtype="int") + xs, ys, zs = data[:,0], data[:,1], data[:,2] + xs, ys, zs = xs-min(xs), ys-min(ys), zs-min(zs) + x, y, z = np.indices((max(xs)-min(xs)+2,max(ys)-min(ys)+2,max(zs)-min(zs)+2)) + xc = midpoints(x) + voxels = np.zeros(xc.shape, dtype=bool) + colors = np.empty(xc.shape, dtype=object) + if data.shape[1] == 4: + ms = data[:,3] - 1 + else: + if colorlist == None: + ms = np.ones(xs.shape, dtype="int") + else: + ms = np.zeros(xs.shape, dtype="int") + + for i in range(len(xs)): + voxels[xs[i],ys[i],zs[i]] = True + colors[xs[i],ys[i],zs[i]] = colorlist[ms[i]] + + fig = plt.figure() + ax = fig.add_subplot(projection='3d') + #print(voxels) + ax.voxels(x, y, z, voxels, facecolors=colors, edgecolors="black", linewidth=0.05, alpha=0.7) + + ax.set_xlim([0, xc.shape[0]]) + ax.set_ylim([0, xc.shape[1]]) + ax.set_zlim([0, xc.shape[2]]) + ax.set(xlabel='x', ylabel='y', zlabel='z') + ax.set_box_aspect([max(xs)-min(xs)+1,max(ys)-min(ys)+1,max(zs)-min(zs)+1]) + ax.view_init(30, -120) + return fig,ax + def plot_create(): fig = plt.figure(constrained_layout=True) ax = fig.add_subplot(1, 1, 1) @@ -185,7 +227,7 @@ def varyany_execute(aw_parameters,adda_cmdlineargs,dirname,var,var_range): output_dir = os.path.abspath(dirname + f"/ADDA_output/{i}") cmdline_i += f' -dir "{output_dir}"' cmdline_i += f" -{var} %s" % str(i) - cmdline_i += " > /dev/null" + cmdline_i += " > " + os.devnull cmdlines.append(cmdline_i) #print(cmdlines) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) @@ -239,7 +281,7 @@ def spectrum_execute(aw_parameters,adda_cmdlineargs,dirname): output_dir = os.path.abspath(dirname + f"/ADDA_output/{i[0]}") cmdline_i += f' -dir "{output_dir}"' cmdline_i += " -lambda %s" % ev_to_nm(i[0]) - cmdline_i += f" -m {i[1]} {i[2]}" + cmdline_i += f" -m {i[1]} {i[2]}"# + "1.5 0" cmdline_i += " > " + os.devnull cmdlines.append(cmdline_i) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) From f4ea2ecfa98b43fa974cb57c351322d5fa4f2695 Mon Sep 17 00:00:00 2001 From: Alexander Kichigin Date: Mon, 21 Feb 2022 14:19:10 +0700 Subject: [PATCH 78/80] minor fix --- examples/eels/nanorod/run.py | 38 ++++++++++++++++----------------- misc/ADDAwrapper/ADDAwrapper.py | 5 ++--- 2 files changed, 21 insertions(+), 22 deletions(-) diff --git a/examples/eels/nanorod/run.py b/examples/eels/nanorod/run.py index 11350345..d4b95dd9 100644 --- a/examples/eels/nanorod/run.py +++ b/examples/eels/nanorod/run.py @@ -53,26 +53,26 @@ ### Executing commands if __name__ == '__main__': - # # Execute spectra simulations for different positions of the beam to find plasmon peaks - # dirname = os.path.abspath(__file__ + "/../" + "spectrumline") - # aw_parameters["spectrumline_startpoint"] = (10,0) # (x,y) [nm] - # aw_parameters["spectrumline_endpoint"] = (10,50) # (x,y) [nm] - # aw_parameters["spectrumline_points"] = 15 # how many points, including startpoint and endpoint - # aw.spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname) # Execute simulation - # aw.spectrumline_collect("Peels",dirname) # Collect EELS spectrum - # aw.spectrumline_plot("Peels",dirname) # Plot EELS spectrum - # aw.spectrumline_collect("Pcl",dirname) # Collect CL spectrum - # aw.spectrumline_plot("Pcl",dirname) # Plot CL spectrum + # Execute spectra simulations for different positions of the beam to find plasmon peaks + dirname = os.path.abspath(__file__ + "/../" + "spectrumline") + aw_parameters["spectrumline_startpoint"] = (10,0) # (x,y) [nm] + aw_parameters["spectrumline_endpoint"] = (10,50) # (x,y) [nm] + aw_parameters["spectrumline_points"] = 15 # how many points, including startpoint and endpoint + aw.spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname) # Execute simulation + aw.spectrumline_collect("Peels",dirname) # Collect EELS spectrum + aw.spectrumline_plot("Peels",dirname) # Plot EELS spectrum + aw.spectrumline_collect("Pcl",dirname) # Collect CL spectrum + aw.spectrumline_plot("Pcl",dirname) # Plot CL spectrum - # # Execute scan of particle's cross-section for single energy ev - # dirname = os.path.abspath(__file__ + "/../" + "scan2.4") - # aw_parameters["ev"] = 2.4 - # aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) - # # Collect and map scanned EELS/CL probabilities on particle's cross-section - # aw.scan_collect("Peels",dirname) - # aw.scan_plot("Peels",dirname) - # aw.scan_collect("Pcl",dirname) - # aw.scan_plot("Pcl",dirname) + # Execute scan of particle's cross-section for single energy ev + dirname = os.path.abspath(__file__ + "/../" + "scan2.4") + aw_parameters["ev"] = 2.4 + aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) + # Collect and map scanned EELS/CL probabilities on particle's cross-section + aw.scan_collect("Peels",dirname) + aw.scan_plot("Peels",dirname) + aw.scan_collect("Pcl",dirname) + aw.scan_plot("Pcl",dirname) # Visual representation of the dipole set cmdline = aw.cmdline_construct(aw_parameters,adda_cmdlineargs) diff --git a/misc/ADDAwrapper/ADDAwrapper.py b/misc/ADDAwrapper/ADDAwrapper.py index 1285ccf9..5d78e4ac 100644 --- a/misc/ADDAwrapper/ADDAwrapper.py +++ b/misc/ADDAwrapper/ADDAwrapper.py @@ -115,8 +115,6 @@ def midpoints(x): return x def geometry(geom_path,colorlist=None): - if colorlist == None: - colorlist = ["deepskyblue", "silver", "gold", "yellowgreen", "tomato", "darkviolet", "peru", "darkorange"] data = np.genfromtxt(geom_path, delimiter=' ', dtype="int") xs, ys, zs = data[:,0], data[:,1], data[:,2] xs, ys, zs = xs-min(xs), ys-min(ys), zs-min(zs) @@ -131,7 +129,8 @@ def geometry(geom_path,colorlist=None): ms = np.ones(xs.shape, dtype="int") else: ms = np.zeros(xs.shape, dtype="int") - + if colorlist == None: + colorlist = ["deepskyblue", "silver", "gold", "yellowgreen", "tomato", "darkviolet", "peru", "darkorange"] for i in range(len(xs)): voxels[xs[i],ys[i],zs[i]] = True colors[xs[i],ys[i],zs[i]] = colorlist[ms[i]] From 5f70d0eb837ed716fc52be276bcc88cdbb9dcf36 Mon Sep 17 00:00:00 2001 From: Alexander <54054998+Sunmosk@users.noreply.github.com> Date: Tue, 10 May 2022 17:08:01 +0700 Subject: [PATCH 79/80] fixed bug --- src/CalculateE.c | 13 ++++++++----- src/crosssec.c | 17 +++++++++++------ 2 files changed, 19 insertions(+), 11 deletions(-) diff --git a/src/CalculateE.c b/src/CalculateE.c index 5a2c8d10..a5bad3dd 100644 --- a/src/CalculateE.c +++ b/src/CalculateE.c @@ -771,7 +771,7 @@ static void CalcIntegralScatQuantities(const enum incpol which) Cenh=EnhCross(); // this is here to be run by all processors PrintBoth(CCfile,"Cenh\t= "GFORM"\nQenh\t= "GFORM"\n",Cenh,Cenh*inv_G); } - if (beamtype==B_DIPOLE) { + if (beamtype==B_DIPOLE && !absorbing_host) { double self=1; if (surface) self+=C0dipole_refl/C0dipole; double tot=self+Cenh/C0dipole; @@ -817,10 +817,13 @@ static void CalcIntegralScatQuantities(const enum incpol which) PrintBoth(CCfile,"Pcl\t= "EFORM"\n",Pcl); } if(absorbing_host) { - double CscaTotal_CextTotal[2]; - CrossSec_VolumeIntegral(CscaTotal_CextTotal); - PrintBoth(CCfile,"Csca_p\t= "GFORM"\n",CscaTotal_CextTotal[0]); - PrintBoth(CCfile,"Cext_p\t= "GFORM"\n",CscaTotal_CextTotal[1]); + double PV_integrals_particle[5]; + CrossSec_VolumeIntegral(PV_integrals_particle); + PrintBoth(CCfile,"Csca_p\t= "GFORM"\n",PV_integrals_particle[0]); + PrintBoth(CCfile,"Csca_p2\t= "GFORM"\n",PV_integrals_particle[1]); + PrintBoth(CCfile,"Cext_p\t= "GFORM"\n",PV_integrals_particle[2]); + PrintBoth(CCfile,"Cext_p2\t= "GFORM"\n",PV_integrals_particle[3]); + PrintBoth(CCfile,"Cinc_p2\t= "GFORM"\n",PV_integrals_particle[4]); } if (calc_vec) { diff --git a/src/crosssec.c b/src/crosssec.c index 7271fda2..de7ed5a2 100644 --- a/src/crosssec.c +++ b/src/crosssec.c @@ -933,7 +933,7 @@ double EnhCross(void) //====================================================================================================================== -void CrossSec_VolumeIntegral(double CscaTotal_CextTotal[static restrict 2]) +void CrossSec_VolumeIntegral(double PV_integrals_particle[static restrict 5]) // computes total scattering power which is outgoing from particle // Sum[Im(E_sca*P*) - Im(eps_host)*|E_sca|^2] // and the total extinction power whith is outging from particle @@ -943,6 +943,7 @@ void CrossSec_VolumeIntegral(double CscaTotal_CextTotal[static restrict 2]) double sumExt = 0; double sumSca2 = 0; double sumExt2 = 0; + double sumInc2 = 0; doublecomplex ebuff[3],escbuff[3]; unsigned char mat; doublecomplex mult[MAX_NMAT][3]; @@ -950,15 +951,16 @@ void CrossSec_VolumeIntegral(double CscaTotal_CextTotal[static restrict 2]) size_t dip, dipindex; for (i=0;i Date: Wed, 3 Aug 2022 12:32:08 +0700 Subject: [PATCH 80/80] minor updates --- examples/eels/nanorod/run.py | 33 +- examples/eels/sphere/run.py | 61 +- misc/ADDAwrapper/ADDAwrapper.py | 382 ++++-- ...{Csca_integration.txt => Csca_default.txt} | 2 +- misc/ADDAwrapper/Csca_upper_default.txt | 43 + misc/ADDAwrapper/Csca_upper_integration.txt | 43 + misc/ADDAwrapper/Readme.txt | 3 +- misc/ADDAwrapper/finish.mp3 | Bin 0 -> 106634 bytes .../refractive_index/Al_nm_McPeak.csv | 297 +++++ .../refractive_index/Au_nm_McPeak.csv | 141 +++ .../refractive_index/Ti_nm_Palm2.csv | 685 +++++++++++ .../refractive_index/const_1.45.csv | 140 +++ .../refractive_index/const_1.5.csv | 140 +++ misc/ADDAwrapper/refractive_index/const_2.csv | 140 +++ .../refractive_index/const_nm_1.5.csv | 141 +++ .../refractive_index/const_nm_2.csv | 141 +++ .../refractive_index/graphene_nm_Song.csv | 1084 +++++++++++++++++ src/CalculateE.c | 2 +- src/cmplx.h | 2 +- src/make_particle.c | 2 +- 20 files changed, 3333 insertions(+), 149 deletions(-) rename misc/ADDAwrapper/{Csca_integration.txt => Csca_default.txt} (99%) create mode 100644 misc/ADDAwrapper/Csca_upper_default.txt create mode 100644 misc/ADDAwrapper/Csca_upper_integration.txt create mode 100644 misc/ADDAwrapper/finish.mp3 create mode 100644 misc/ADDAwrapper/refractive_index/Al_nm_McPeak.csv create mode 100644 misc/ADDAwrapper/refractive_index/Au_nm_McPeak.csv create mode 100644 misc/ADDAwrapper/refractive_index/Ti_nm_Palm2.csv create mode 100644 misc/ADDAwrapper/refractive_index/const_1.45.csv create mode 100644 misc/ADDAwrapper/refractive_index/const_1.5.csv create mode 100644 misc/ADDAwrapper/refractive_index/const_2.csv create mode 100644 misc/ADDAwrapper/refractive_index/const_nm_1.5.csv create mode 100644 misc/ADDAwrapper/refractive_index/const_nm_2.csv create mode 100644 misc/ADDAwrapper/refractive_index/graphene_nm_Song.csv diff --git a/examples/eels/nanorod/run.py b/examples/eels/nanorod/run.py index d4b95dd9..9cd2ef42 100644 --- a/examples/eels/nanorod/run.py +++ b/examples/eels/nanorod/run.py @@ -1,4 +1,4 @@ -import sys, os, multiprocessing +import sys, os, multiprocessing, numpy as np if sys.path[1] != os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper") : sys.path.insert(1,os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper")) #This is to import ADDA Wrapper from parent directory import ADDAwrapper as aw @@ -8,8 +8,8 @@ adda_exec = aw.addaexec_find(mode="seq"), #path to ADDA executable parallel_procs = multiprocessing.cpu_count()-1, #number of parallel processes is equal to the number of processor cores minus 1 - mp_file = os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/refractive_index/" + "Au_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im - ev_range = (0.5,3), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] + mp_files = [os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/refractive_index/" + "Au_JHW.csv")], #file with refractive index of the particle, each string contains: ev,mp_re,mp_im + ev_range = np.arange(0.5,3+.01,0.05), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] #Used in "scan_" functions. Beam propagation must be orthogonal to the grid. #So "prop" must be "0 0 whatever" and rotations with "orient" must be made by 90 degrees. @@ -47,37 +47,38 @@ pol = "igt_so", #Polarizability prescription int = "igt_so", #Interaction term Csca = "", #Calculate Csca with the Romberg integral. Needed to properly calculate Cathodoluminesce - alldir_inp = os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/Csca_integration.txt") + alldir_inp = os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/Csca_default.txt") ) ### Executing commands if __name__ == '__main__': # Execute spectra simulations for different positions of the beam to find plasmon peaks - dirname = os.path.abspath(__file__ + "/../" + "spectrumline") + aw_parameters['dirname'] = os.path.abspath(__file__ + "/../" + "spectrumline") aw_parameters["spectrumline_startpoint"] = (10,0) # (x,y) [nm] aw_parameters["spectrumline_endpoint"] = (10,50) # (x,y) [nm] aw_parameters["spectrumline_points"] = 15 # how many points, including startpoint and endpoint - aw.spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname) # Execute simulation - aw.spectrumline_collect("Peels",dirname) # Collect EELS spectrum - aw.spectrumline_plot("Peels",dirname) # Plot EELS spectrum - aw.spectrumline_collect("Pcl",dirname) # Collect CL spectrum - aw.spectrumline_plot("Pcl",dirname) # Plot CL spectrum + aw.spectrumline_execute(aw_parameters,adda_cmdlineargs) # Execute simulation + aw.spectrumline_collect("Peels",aw_parameters) # Collect EELS spectrum + aw.spectrumline_plot("Peels",aw_parameters) # Plot EELS spectrum + aw.spectrumline_collect("Pcl",aw_parameters) # Collect CL spectrum + aw.spectrumline_plot("Pcl",aw_parameters) # Plot CL spectrum # Execute scan of particle's cross-section for single energy ev - dirname = os.path.abspath(__file__ + "/../" + "scan2.4") + aw_parameters['dirname'] = os.path.abspath(__file__ + "/../" + "scan2.4") aw_parameters["ev"] = 2.4 - aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) + aw.scan_execute(aw_parameters,adda_cmdlineargs) # Collect and map scanned EELS/CL probabilities on particle's cross-section - aw.scan_collect("Peels",dirname) - aw.scan_plot("Peels",dirname) - aw.scan_collect("Pcl",dirname) - aw.scan_plot("Pcl",dirname) + aw.scan_collect("Peels",aw_parameters) + aw.scan_plot("Peels",aw_parameters) + aw.scan_collect("Pcl",aw_parameters) + aw.scan_plot("Pcl",aw_parameters) # Visual representation of the dipole set cmdline = aw.cmdline_construct(aw_parameters,adda_cmdlineargs) cmdline += f" -dir {os.path.abspath(__file__ + '/../geom/')}" cmdline += " -save_geom" + cmdline += " -prognosis" cmdline += " > /dev/null" os.system(cmdline) fig1,ax1 = aw.geometry("geom/capsule.geom", ["gold"]) diff --git a/examples/eels/sphere/run.py b/examples/eels/sphere/run.py index c216a61e..75d822d4 100644 --- a/examples/eels/sphere/run.py +++ b/examples/eels/sphere/run.py @@ -1,4 +1,4 @@ -import sys, os, multiprocessing +import sys, os, multiprocessing, numpy as np if sys.path[1] != os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper") : sys.path.insert(1,os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper")) #This is to import ADDA wrapper from parent directory import ADDAwrapper as aw @@ -8,8 +8,8 @@ adda_exec = aw.addaexec_find(mode="seq"), #path to ADDA executable parallel_procs = multiprocessing.cpu_count()-1, #number of parallel processes is equal to the number of processor cores minus 1 - mp_file = os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/refractive_index/" + "Ag_JHW.csv"), #file with refractive index of the particle, each string contains: ev,mp_re,mp_im - ev_range = (2.5,4.5), #[eV]. Used in "spectrum_" functions. (ev_min,ev_max): range from ev_min[eV] to ev_max[eV] + mp_files = [os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/refractive_index/" + "Ag_JHW.csv")], #file with refractive index of the particle, each string contains: ev,mp_re,mp_im + ev_range = np.arange(2.5,4.5+.01,0.05), #[eV]. Used in "spectrum_" functions. ev = 3.45, #[eV]. Used in "scan_" and "extrapolation_" functions. spectrumline_startpoint = (0,50), # (x,y) [nm] @@ -49,43 +49,54 @@ pol = "igt_so", #Polarizability prescription int = "igt_so", #Interaction term Csca = "", #Calculate Csca with the Romberg integral. Needed to properly calculate Cathodoluminesce - alldir_inp = os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/Csca_integration.txt") + alldir_inp = os.path.abspath(__file__ + "/../../../../misc/ADDAwrapper/Csca_default.txt") ) ### Executing commands if __name__ == '__main__': # Execute spectrum - dirname = os.path.abspath(__file__ + "/../" + "spectrum") - aw.spectrum_execute(aw_parameters,adda_cmdlineargs,dirname) + aw_parameters["dirname"] = os.path.abspath(__file__ + "/../" + "spectrum") + aw.spectrum_execute(aw_parameters,adda_cmdlineargs) # Collect and plot EELS probabilities - aw.spectrum_collect("Peels",dirname) - aw.spectrum_plot("Peels",dirname) + aw.spectrum_collect("Peels",aw_parameters) + aw.spectrum_plot("Peels",aw_parameters) # Collect and plot CL probabilities - aw.spectrum_collect("Pcl",dirname) - aw.spectrum_plot("Pcl",dirname) + aw.spectrum_collect("Pcl",aw_parameters) + aw.spectrum_plot("Pcl",aw_parameters) # Execute extrapolation for single energy ev - dirname = os.path.abspath(__file__ + "/../" + "extrapolation") - aw.extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname) + aw_parameters["dirname"] = os.path.abspath(__file__ + "/../" + "extrapolation") + aw.extrapolation_execute(aw_parameters,adda_cmdlineargs) # Collect and plot EELS probabilities for different y~1/grid with extrapolated value in y=0 (with errorbar) - aw.extrapolation_collect("Peels",dirname) - aw.extrapolation_plot("Peels",dirname) + aw.extrapolation_collect("Peels",aw_parameters) + aw.extrapolation_plot("Peels",aw_parameters) # Execute spectrum with extrapolation at each energy ev - dirname = os.path.abspath(__file__ + "/../" + "spectrum_with_extrapolation") - aw.spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname) + aw_parameters["dirname"] = os.path.abspath(__file__ + "/../" + "spectrum_with_extrapolation") + aw.spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs) # Collect and plot fit EELS probabilities spectrum (with errorbar) - aw.spectrum_with_extrapolation_collect("Peels",dirname) - aw.spectrum_with_extrapolation_plot("Peels",dirname) + aw.spectrum_with_extrapolation_collect("Peels",aw_parameters) + aw.spectrum_with_extrapolation_plot("Peels",aw_parameters) # Execute scan of particle's cross-section for single energy ev - dirname = dirname = os.path.abspath(__file__ + "/../" + "scan") - aw.scan_execute(aw_parameters,adda_cmdlineargs,dirname) + aw_parameters["dirname"] = os.path.abspath(__file__ + "/../" + "scan") + aw.scan_execute(aw_parameters,adda_cmdlineargs) # Collect and map scanned EELS probabilities on particle's cross-section - aw.scan_collect("Peels",dirname) - aw.scan_plot("Peels",dirname) - aw.scan_collect("Pcl",dirname) - aw.scan_plot("Pcl",dirname) - + aw.scan_collect("Peels",aw_parameters) + aw.scan_plot("Peels",aw_parameters) + aw.scan_collect("Pcl",aw_parameters) + aw.scan_plot("Pcl",aw_parameters) + + # Visual representation of the dipole set + cmdline = aw.cmdline_construct(aw_parameters,adda_cmdlineargs) + cmdline += f" -dir {os.path.abspath(__file__ + '/../geom/')}" + cmdline += " -save_geom" + cmdline += " -prognosis" + cmdline += " > /dev/null" + os.system(cmdline) + fig1,ax1 = aw.geometry("geom/sphere.geom", ["silver"]) + ax1.axis("off") + ax1.view_init(30, -30) + fig1.savefig("geometry.svg", bbox_inches='tight') diff --git a/misc/ADDAwrapper/ADDAwrapper.py b/misc/ADDAwrapper/ADDAwrapper.py index 5d78e4ac..906b2458 100644 --- a/misc/ADDAwrapper/ADDAwrapper.py +++ b/misc/ADDAwrapper/ADDAwrapper.py @@ -20,12 +20,12 @@ def addaexec_find(mode="seq"): def label_for_plot(match): if match[0] == "P": - if match[1:] == "ext": return "P" + r"$_{\rm ext}$" + ", eV$^{-1}$" - return match[0] + r"$_{\rm " + match[1:].upper() + "}$" + ", eV$^{-1}$" + if match[1:] == "ext": return r"$\it{PCQ}$" + r"$_{\rm ext}$" + ", eV$^{-1}$" + return r"$\it{" + match[0] + r"}$" + r"$_{\rm " + match[1:].upper() + "}$" + ", eV$^{-1}$" elif match[0] == "C": - return match + ", nm$^2$" + return r"$\it{" + match[0] + r"}$" + r"$_{\rm " + match[1:] + "}$" + ", nm$^2$" elif match[0] == "Q": - return match + return r"$\it{" + match[0] + r"}$" + r"$_{\rm " + match[1:] + "}$" else: return match @@ -114,11 +114,32 @@ def midpoints(x): sl += np.index_exp[:] return x -def geometry(geom_path,colorlist=None): - data = np.genfromtxt(geom_path, delimiter=' ', dtype="int") +def geom_gen(aw_parameters,adda_cmdlineargs): + cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) + #cmdline = aw_parameters["adda_exec"] + cmdline += f" -dir {aw_parameters['dirname']}/geom" + cmdline += " -prognosis" + #cmdline += " -no_vol_cor" + #cmdline += f" -shape {adda_cmdlineargs['shape']}" + #cmdline += f" -grid {adda_cmdlineargs['grid']}" + cmdline += " -save_geom" + cmdline += " > " + os.devnull + os.system(cmdline) + #print(cmdline) + +def geometry(geom_path,colorlist=None,half=False): + skip_header = 0 + with open(geom_path, "r") as file: + for line in file: + if "Nmat" in line: + skip_header=1 + data = np.genfromtxt(geom_path, delimiter=' ', dtype="int", skip_header=skip_header) + if half == True: + #data = data[(data[:,0]<.5*(max(data[:,0]) + min(data[:,0]))) | (data[:,2]<.5*(max(data[:,2]) + min(data[:,2])))] #quarter + data = data[data[:,0]<.5*(max(data[:,0]) + min(data[:,0]))] #half xs, ys, zs = data[:,0], data[:,1], data[:,2] xs, ys, zs = xs-min(xs), ys-min(ys), zs-min(zs) - x, y, z = np.indices((max(xs)-min(xs)+2,max(ys)-min(ys)+2,max(zs)-min(zs)+2)) + x, y, z = np.indices((max(xs)-min(xs)+2,max(ys)-min(ys)+2,max(zs)-min(zs)+2)).astype(float) xc = midpoints(x) voxels = np.zeros(xc.shape, dtype=bool) colors = np.empty(xc.shape, dtype=object) @@ -130,15 +151,16 @@ def geometry(geom_path,colorlist=None): else: ms = np.zeros(xs.shape, dtype="int") if colorlist == None: - colorlist = ["deepskyblue", "silver", "gold", "yellowgreen", "tomato", "darkviolet", "peru", "darkorange"] + colorlist = ["deepskyblue", "silver", "gold", "yellowgreen", "tomato", "darkviolet", "peru", "lime"] for i in range(len(xs)): voxels[xs[i],ys[i],zs[i]] = True colors[xs[i],ys[i],zs[i]] = colorlist[ms[i]] + fig = plt.figure() ax = fig.add_subplot(projection='3d') #print(voxels) - ax.voxels(x, y, z, voxels, facecolors=colors, edgecolors="black", linewidth=0.05, alpha=0.7) + ax.voxels(x, y, z, voxels, facecolors=colors, edgecolors="grey", linewidth=0.05, alpha=0.9, zorder=1) ax.set_xlim([0, xc.shape[0]]) ax.set_ylim([0, xc.shape[1]]) @@ -168,7 +190,7 @@ def plot_create(): def plot_setaspect(ax): xleft, xright = ax.get_xlim() ybottom, ytop = ax.get_ylim() - ax.set_aspect(abs((xright-xleft)/(ybottom-ytop))*.5625) + ax.set_aspect(abs((xright-xleft)/(ytop-ybottom))*.5625) def plot_setrcparams(): SMALL_SIZE = 12 @@ -179,6 +201,10 @@ def plot_setrcparams(): # MEDIUM_SIZE = 18 # BIGGER_SIZE = 16 + # SMALL_SIZE = 24 + # MEDIUM_SIZE = 32 + # BIGGER_SIZE = 32 + plt.rc('font', **{'family': 'serif', 'serif': 'Arial'}) plt.rc('font', size=SMALL_SIZE) # controls default text sizes plt.rc('axes', titlesize=SMALL_SIZE) # fontsize of the axes title @@ -256,59 +282,102 @@ def varyany_plot(match,dirname): fig.savefig(f"{dirname}/{match}.svg", bbox_inches='tight') print_log(f"Saved {dirname}/{match}.svg") -def spectrum_execute(aw_parameters,adda_cmdlineargs,dirname): +def spectrum_execute(aw_parameters,adda_cmdlineargs): aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) start_time = time.time() + dirname = aw_parameters["dirname"] shutil.rmtree(dirname, ignore_errors=True) os.makedirs(dirname, exist_ok=True) os.makedirs(f"{dirname}/ADDA_output", exist_ok=True) print() print_log("--- Spectrum: executing simulations",dirname) print_log(f"Number of parallel threads: {aw_parameters['parallel_procs']}",dirname) - if "lambda" in adda_cmdlineargs: - del adda_cmdlineargs["lambda"] + delkeys_silent(adda_cmdlineargs, ["lambda"]) + if 'ms_files' in aw_parameters.keys(): + surfheight = adda_cmdlineargs["surf"].split(" ")[0] + delkeys_silent(adda_cmdlineargs, ["surf"]) + msdata = np.genfromtxt(aw_parameters["ms_files"][0],delimiter=',') cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) - mp_file = aw_parameters["mp_file"] - ev_min, ev_max = aw_parameters["ev_range"] - mdata = mp_range_read(mp_file,ev_min,ev_max) + mp_files = aw_parameters["mp_files"] + if 'ev_range' in aw_parameters.keys(): + evs = [round(x,2) for x in aw_parameters["ev_range"]] + else: + evs = [round(x,2) for x in aw_parameters["nm_range"]] + mdata = dict() + for i in range(len(mp_files)): + mdata[i] = np.genfromtxt(mp_files[i],delimiter=',') + mps = dict() + for ev in evs: + mps[ev] = "" + for i in mdata: + nk = min(mdata[i], key=lambda x: abs(x[0] - ev)) + nk = str(nk[1]) + " " + str(nk[2]) + " " + mps[ev] += str(nk) + with open(f"{dirname}/ADDA_cmdlineargs.csv", 'w') as file: + writer = csv.writer(file, delimiter=',', lineterminator='\n') + for key, value in adda_cmdlineargs.items(): + writer.writerow([key, value]) print_log(f"{cmdline}",dirname) - print_log(f"mp_file: {mp_file}",dirname) - print_log(f"Varying energy from {mdata[0][0]} to {mdata[-1][0]} eV",dirname) + print_log(f"mp_files: {mp_files}",dirname) + if 'ev_range' in aw_parameters.keys(): + print_log(f"Varying energy from {evs[0]} to {evs[-1]} eV",dirname) + else: + print_log(f"Varying wavelength from {evs[0]} to {evs[-1]} nm",dirname) cmdlines = [] - for i in mdata: + for ev in evs: cmdline_i = cmdline - output_dir = os.path.abspath(dirname + f"/ADDA_output/{i[0]}") + output_dir = os.path.abspath(dirname + f"/ADDA_output/{float(ev)}") cmdline_i += f' -dir "{output_dir}"' - cmdline_i += " -lambda %s" % ev_to_nm(i[0]) - cmdline_i += f" -m {i[1]} {i[2]}"# + "1.5 0" + if 'ev_range' in aw_parameters.keys(): + cmdline_i += " -lambda %s" % ev_to_nm(ev) + else: + cmdline_i += " -lambda %s" % ev + cmdline_i += " -m " + f" {mps[ev]} " + if 'ms_files' in aw_parameters.keys(): + nk = min(msdata, key=lambda x: abs(x[0] - ev)) + nk = str(nk[1]) + " " + str(nk[2]) + cmdline_i += " -surf " + f" {surfheight} {nk}" cmdline_i += " > " + os.devnull cmdlines.append(cmdline_i) + #print(cmdlines) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) -def spectrum_collect(match,dirname, silent=False): +def spectrum_collect(match,aw_parameters,silent=False): + dirname = aw_parameters["dirname"] evs = sorted([float(d.name) for d in os.scandir(f"{dirname}/ADDA_output") if d.is_dir()]) values = [] for ev in evs: values.append(parse_value(f"{dirname}/ADDA_output/{ev}/CrossSec-Y",match)) with open(f"{dirname}/{match}.csv", 'w') as file: writer = csv.writer(file, delimiter=',', lineterminator='\n') - writer.writerow(["ev",match]) + if 'ev_range' in aw_parameters.keys(): + writer.writerow(["eV",match]) + else: + writer.writerow(["nm",match]) writer.writerows(zip(evs,values)) print_log(f"Saved {dirname}/{match}.csv", silent=silent) -def spectrum_plot(match,dirname): +def spectrum_plot(match,aw_parameters): + dirname = aw_parameters["dirname"] data = np.genfromtxt(f"{dirname}/{match}.csv", delimiter=',')[1:] fig,ax = plot_create() + if 'ev_range' in aw_parameters.keys(): + ax.set_xlabel("Energy, eV") + else: + ax.set_xlabel("Wavelength, nm") + #print(data) ax.plot(data[:,0], data[:,1], label=label_for_plot(match), color=color_for_plot(match), linewidth=3) ax.set_xlim([min(data[:,0]),max(data[:,0])]) ax.set_ylabel(label_for_plot(match)) #ax.legend() - plot_setaspect(ax) - fig.savefig(f"{dirname}/{match}.svg", bbox_inches='tight') - print_log(f"Saved {dirname}/{match}.svg") + #plot_setaspect(ax) + fig.savefig(f"{dirname}/{match}.png", bbox_inches='tight', dpi=600) + print_log(f"Saved {dirname}/{match}.png") + return fig,ax -def spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname): +def spectrumline_execute(aw_parameters,adda_cmdlineargs): + dirname = aw_parameters["dirname"] aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) start_time = time.time() shutil.rmtree(dirname, ignore_errors=True) @@ -316,10 +385,26 @@ def spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname): print() print_log("--- Spectrum for a set of points on a line: executing simulations",dirname) print_log(f"Number of parallel threads: {aw_parameters['parallel_procs']}",dirname) - mp_file = aw_parameters["mp_file"] - ev_min, ev_max = aw_parameters["ev_range"] - mdata = mp_range_read(mp_file,ev_min,ev_max) - + mp_files = aw_parameters["mp_files"] + if 'ev_range' in aw_parameters.keys(): + evs = [round(x,2) for x in aw_parameters["ev_range"]] + else: + evs = [round(x,2) for x in aw_parameters["nm_range"]] + mdata = dict() + for i in range(len(mp_files)): + mdata[i] = np.genfromtxt(mp_files[i],delimiter=',') + + mps = dict() + for ev in evs: + mps[ev] = "" + for i in mdata: + nk = min(mdata[i], key=lambda x: abs(x[0] - ev)) + nk = str(nk[1]) + " " + str(nk[2]) + " " + mps[ev] += str(nk) + with open(f"{dirname}/ADDA_cmdlineargs.csv", 'w') as file: + writer = csv.writer(file, delimiter=',', lineterminator='\n') + for key, value in adda_cmdlineargs.items(): + writer.writerow([key, value]) size = adda_cmdlineargs["size"] grid = adda_cmdlineargs["grid"] point1 = aw_parameters["spectrumline_startpoint"] @@ -352,10 +437,14 @@ def spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname): delkeys_silent(adda_cmdlineargs, ["lambda","m","beam_center"]) cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) print_log(f"{cmdline}",dirname) - print_log(f"mp_file: {mp_file}",dirname) + print_log(f"mp_files: {mp_files}",dirname) print_log(f"dipole size = {d} nm",dirname) print_log(f"Varying position from {tuple(points[0,:])} nm to {tuple(points[-1,:])} nm ({howmanypoints} points)",dirname) - print_log(f"Varying energy from {mdata[0][0]} to {mdata[-1][0]} eV",dirname) + if 'ev_range' in aw_parameters.keys(): + print_log(f"Varying energy from {evs[0]} to {evs[-1]} eV",dirname) + else: + print_log(f"Varying wavelength from {evs[0]} to {evs[-1]} nm",dirname) + cmdlines = [] counter = 0 for p in points: @@ -367,28 +456,34 @@ def spectrumline_execute(aw_parameters,adda_cmdlineargs,dirname): beam_list[0], beam_list[1] = str(p[0]), str(p[1]) beam_center = (" ").join(beam_list) #print(beam) - for i in mdata: + for ev in evs: cmdline_i = cmdline cmdline_i += f" -beam_center {beam_center}" - dir_fixed = os.path.abspath(point_dir + f"/ADDA_output/{i[0]}") + dir_fixed = os.path.abspath(point_dir + f"/ADDA_output/{float(ev)}") cmdline_i += f' -dir "{dir_fixed}"' - cmdline_i += " -lambda %s" % ev_to_nm(i[0]) - cmdline_i += f" -m {i[1]} {i[2]}" + if 'ev_range' in aw_parameters.keys(): + cmdline_i += " -lambda %s" % ev_to_nm(ev) + else: + cmdline_i += " -lambda %s" % ev + cmdline_i += " -m" + f" {mps[ev]} " cmdline_i += " > " + os.devnull cmdlines.append(cmdline_i) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) -def spectrumline_collect(match, dirname): +def spectrumline_collect(match, aw_parameters): + dirname = aw_parameters["dirname"] dirs = sorted([d.name for d in os.scandir(dirname) if d.is_dir()]) #print(dirs) points = [] ys = [] for dir_i in dirs: - spectrum_collect(match,f"{dirname}/{dir_i}", silent=True) + aw_parameters["dirname"] = f"{dirname}/{dir_i}" + spectrum_collect(match,aw_parameters, silent=True) ys_i = np.genfromtxt(f"{dirname}/{dir_i}/{match}.csv", delimiter=',')[1:,1] ys.append(ys_i) points.append(dir_i.split("_")) + aw_parameters["dirname"] = dirname #points = np.array(points) #print(points) xs = np.genfromtxt(f"{dirname}/{dirs[0]}/{match}.csv", delimiter=',')[1:,0] @@ -396,17 +491,36 @@ def spectrumline_collect(match, dirname): writer = csv.writer(file, delimiter=',', lineterminator='\n') writer.writerows(zip(["Point no.", "x [nm]", "y [nm]"],*points)) writer.writerow("-"*(len(points)+1)) - valuenames = ["eV"] + ['Peels']*len(points) + if 'ev_range' in aw_parameters.keys(): + valuenames = ["eV"] + [f'{match}']*len(points) + else: + valuenames = ["nm"] + [f'{match}']*len(points) + writer.writerow(valuenames) writer.writerows(zip(xs,*ys)) print(f"Saved to {dirname}/{match}.csv") -def spectrumline_plot(match, dirname, average=False): +def spectrumline_plot(match, aw_parameters): + dirname = aw_parameters["dirname"] #alldata = np.genfromtxt(f"{dirname}/{match}.csv", delimiter=',',dtype=None, encoding=None) data = np.genfromtxt(f"{dirname}/{match}.csv", delimiter=',') fig1,ax1 = plot_create() ax1.set_ylabel(label_for_plot_arbunits(match)) fig2,ax2 = plot_create() + if 'ev_range' in aw_parameters.keys(): + ax1.set_xlabel("Energy, eV") + ax2.set_xlabel("Energy, eV") + ax1.set_xlabel("ЭнергиÑ, ÑÐ’") + ax2.set_xlabel("ЭнергиÑ, ÑÐ’") + ax1.set_ylabel(r"P$_{\rm EELS}$" + ", п. е.") + ax2.set_ylabel(r"P$_{\rm CL}$" + ", п. е.") + else: + ax1.set_xlabel("Wavelength, nm") + ax2.set_xlabel("Wavelength, nm") + ax1.set_xlabel("Длина волны, нм") + ax2.set_xlabel("Длина волны, нм") + ax1.set_ylabel(r"P$_{\rm CL}$" + ", п. е.") + ax2.set_ylabel(r"P$_{\rm CL}$" + ", п. е.") ax2.set_ylabel(label_for_plot(match)) xs = data[5:,0] @@ -427,12 +541,14 @@ def spectrumline_plot(match, dirname, average=False): #ax1.set_yscale('log') plot_setaspect(ax1) plot_setaspect(ax2) - fig1.savefig(f"{dirname}/{match}.svg", bbox_inches='tight') - print_log(f"Saved {dirname}/{match}.svg") - fig2.savefig(f"{dirname}/{match}_averaged.svg", bbox_inches='tight') - print_log(f"Saved {dirname}/{match}_averaged.svg") - -def extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): + fig1.savefig(f"{dirname}/{match}.png", bbox_inches='tight', dpi=600) + print_log(f"Saved {dirname}/{match}.png") + fig2.savefig(f"{dirname}/{match}_averaged.png", bbox_inches='tight', dpi=600) + print_log(f"Saved {dirname}/{match}_averaged.png") + return fig1,ax1 + +def extrapolation_execute(aw_parameters,adda_cmdlineargs): + dirname = aw_parameters["dirname"] aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) start_time = time.time() shutil.rmtree(dirname, ignore_errors=True) @@ -441,15 +557,24 @@ def extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): print() print_log("--- Extrapolation: executing simulations",dirname) print_log(f"Number of parallel threads: {aw_parameters['parallel_procs']}",dirname) - mp_file = aw_parameters["mp_file"] + mp_files = aw_parameters["mp_files"] ev = aw_parameters["ev"] - mdata = mp_single_read(mp_file,ev) + mdata = dict() + for i in range(len(mp_files)): + mdata[i] = np.genfromtxt(mp_files[i],delimiter=',') + mps = dict() + mps[ev] = "" + m_abs = 0 + for i in mdata: + nk = min(mdata[i], key=lambda x: abs(x[0] - ev)) + if m_abs < math.sqrt(float(nk[1])**2 + float(nk[2])**2): + m_abs = math.sqrt(float(nk[1])**2 + float(nk[2])**2) + nk = str(nk[1]) + " " + str(nk[2]) + " " + mps[ev] += str(nk) + " " + lam = ev_to_nm(ev) adda_cmdlineargs["lambda"] = lam - mre = mdata[1] - mim = mdata[2] - adda_cmdlineargs["m"] = f"{mre} {mim}" - m_abs = math.sqrt(mre**2 + mim**2) + adda_cmdlineargs["m"] = f"{mps[ev]}" size = adda_cmdlineargs["size"] grid = adda_cmdlineargs["grid"] y_min = (2*math.pi/lam)*(size/grid)*m_abs #y = k*d*|m| @@ -460,9 +585,9 @@ def extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): del adda_cmdlineargs["grid"] cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) print_log(f"{cmdline}",dirname) - print_log(f"mp_file: {mp_file}",dirname) - print_log(f"ev = {mdata[0]}",dirname) - print_log(f"m_p = {mdata[1]} + {mdata[2]}*I",dirname) + print_log(f"mp_files: {mp_files}",dirname) + print_log(f"ev = {ev}",dirname) + print_log(f"m_p = {mps[ev]}",dirname) print_log(f"Varying grids: {grids}",dirname) cmdlines = [] for i in grids: @@ -479,13 +604,17 @@ def extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): writer.writerow([key, value]) print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) -def extrapolation_collect(match, dirname): +def extrapolation_collect(match, aw_parameters): + dirname = aw_parameters["dirname"] with open(f"{dirname}/ADDA_cmdlineargs.csv") as file: reader = csv.reader(file) adda_cmdlineargs = dict(reader) - mre = float(adda_cmdlineargs["m"].split(" ")[0]) - mim = float(adda_cmdlineargs["m"].split(" ")[1]) - m_abs = math.sqrt(mre**2 + mim**2) + m_abs = 0 + mdata = re.split(" +",adda_cmdlineargs["m"]) + print(mdata) + for i in range(int(len(mdata)/2)): + if m_abs < math.sqrt(float(mdata[2*i])**2 + float(mdata[2*i+1])**2): + m_abs = math.sqrt(float(mdata[2*i])**2 + float(mdata[2*i+1])**2) grids = np.array(sorted([int(d.name) for d in os.scandir(f"{dirname}/ADDA_output") if d.is_dir()])) values = [] for grid_i in grids: @@ -506,7 +635,8 @@ def extrapolation_collect(match, dirname): writer.writerows(zip(a,error)) print(f"Saved to {dirname}/{match}_fit.csv") -def extrapolation_plot(match, dirname): +def extrapolation_plot(match, aw_parameters): + dirname = aw_parameters["dirname"] data = np.genfromtxt(f"{dirname}/{match}.csv",delimiter=',')[1:] fig,ax = plot_create() ax.plot(data[:,1], data[:,2], label=label_for_plot(match)+" (simulated)", color=color_for_plot(match), marker="o", markersize=12, linestyle="none", zorder=2) @@ -523,7 +653,8 @@ def extrapolation_plot(match, dirname): plt.savefig(f"{dirname}/{match}.svg", bbox_inches='tight') print_log(f"Saved {dirname}/{match}.svg") -def spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): +def spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs): + dirname = aw_parameters["dirname"] aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) start_time = time.time() shutil.rmtree(dirname, ignore_errors=True) @@ -532,23 +663,36 @@ def spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): print() print_log("--- Spectrum with extrapolation: executing simulations",dirname) print_log(f"Number of parallel threads: {aw_parameters['parallel_procs']}",dirname) - mp_file = aw_parameters["mp_file"] - ev_min, ev_max = aw_parameters["ev_range"] - mdata = mp_range_read(mp_file,ev_min,ev_max) + mp_files = aw_parameters["mp_files"] + evs = [x for x in aw_parameters["ev_range"]] + mdata = dict() + for i in range(len(mp_files)): + mdata[i] = np.genfromtxt(mp_files[i],delimiter=',') + mps = dict() + m_abs = 0 + for ev in evs: + mps[ev] = "" + for i in mdata: + nk = min(mdata[i], key=lambda x: abs(x[0] - ev)) + mre = float(nk[1]) + mim = float(nk[2]) + if m_abs < math.sqrt(mre**2 + mim**2): + m_abs = math.sqrt(mre**2 + mim**2) + maxmre = mre + maxmim = mim + nk = str(nk[1]) + " " + str(nk[2]) + " " + mps[ev] += str(nk) size = adda_cmdlineargs["size"] grid = adda_cmdlineargs["grid"] - ev = float(mdata[0][0]) + ev = evs[0] lam = ev_to_nm(ev) - mre = float(mdata[0][1]) - mim = float(mdata[0][2]) - m_abs = math.sqrt(mre**2 + mim**2) y_min = (2*math.pi/lam)*(size/grid)*m_abs #y = k*d*|m| y_max = 4*y_min ys = np.exp(np.linspace(math.log(y_min), math.log(y_max), 9)) grids = np.rint((2*math.pi/lam)*(size/ys)*m_abs).astype(np.int32) #using same grids for all ev - they would not change #grids = np.flip([220,186,156,132,110,92,78,66,56]) adda_cmdlineargs["lambda"] = lam - adda_cmdlineargs["m"] = f"{mre} {mim}" + adda_cmdlineargs["m"] = f"{maxmre} {maxmim}" with open(f"{dirname}/ADDA_cmdlineargs.csv", 'w') as file: writer = csv.writer(file, delimiter=',', lineterminator='\n') for key, value in adda_cmdlineargs.items(): @@ -558,25 +702,26 @@ def spectrum_with_extrapolation_execute(aw_parameters,adda_cmdlineargs,dirname): del adda_cmdlineargs["grid"] cmdline = cmdline_construct(aw_parameters,adda_cmdlineargs) print_log(f"{cmdline}",dirname) - print_log(f"mp_file: {mp_file}",dirname) - print_log(f"Varying energy from {mdata[0][0]} to {mdata[-1][0]} eV",dirname) + print_log(f"mp_files: {mp_files}",dirname) + print_log(f"Varying energy from {evs[0]} to {evs[-1]} eV",dirname) print_log(f"Varying grids: {grids}",dirname) cmdlines = [] for grid_i in grids: os.mkdir(f"{dirname}/ADDA_output/{grid_i}") - for mdata_j in mdata: + for ev in evs: cmdline_i = cmdline - dir_fixed = os.path.abspath(dirname + f"/ADDA_output/{grid_i}/{mdata_j[0]}") + dir_fixed = os.path.abspath(dirname + f"/ADDA_output/{grid_i}/{ev}") cmdline_i += f' -dir "{dir_fixed}"' cmdline_i += f" -grid {grid_i}" - cmdline_i += " -lambda %s" % ev_to_nm(mdata_j[0]) - cmdline_i += f" -m {mdata_j[1]} {mdata_j[2]}" + cmdline_i += " -lambda %s" % ev_to_nm(ev) + cmdline_i += " -m " + f" {mps[ev]} " cmdline_i += " > " + os.devnull cmdlines.append(cmdline_i) exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) -def spectrum_with_extrapolation_collect(match, dirname): +def spectrum_with_extrapolation_collect(match, aw_parameters): + dirname = aw_parameters["dirname"] with open(f"{dirname}/ADDA_cmdlineargs.csv") as file: reader = csv.reader(file) adda_cmdlineargs = dict(reader) @@ -604,7 +749,8 @@ def spectrum_with_extrapolation_collect(match, dirname): writer.writerows(zip(evs,fit_values,fit_errors)) print(f"Saved to {dirname}/{match}_fit.csv") -def spectrum_with_extrapolation_plot(match,dirname): +def spectrum_with_extrapolation_plot(match,aw_parameters): + dirname = aw_parameters["dirname"] data = np.genfromtxt(f"{dirname}/{match}_fit.csv",delimiter=',')[1:] fig,ax = plot_create() ax.plot(data[:,0], data[:,1], label=label_for_plot(match), color=color_for_plot(match), linewidth=3) @@ -615,8 +761,9 @@ def spectrum_with_extrapolation_plot(match,dirname): plt.savefig(f"{dirname}/{match}_fit.svg", bbox_inches='tight') print_log(f"Saved {dirname}/{match}_fit.svg") -def scan_execute(aw_parameters,adda_cmdlineargs,dirname): +def scan_execute(aw_parameters,adda_cmdlineargs): aw_parameters, adda_cmdlineargs = dict(aw_parameters), dict(adda_cmdlineargs) + dirname = aw_parameters["dirname"] start_time = time.time() shutil.rmtree(dirname, ignore_errors=True) os.makedirs(dirname, exist_ok=True) @@ -624,13 +771,30 @@ def scan_execute(aw_parameters,adda_cmdlineargs,dirname): print() print_log("--- Scan: executing simulations",dirname) print_log(f"Number of parallel threads: {aw_parameters['parallel_procs']}",dirname) - mp_file = aw_parameters["mp_file"] - ev = aw_parameters["ev"] - mdata = mp_single_read(mp_file,ev) - mre = mdata[1] - mim = mdata[2] - adda_cmdlineargs["lambda"] = ev_to_nm(ev) - adda_cmdlineargs["m"] = f"{mre} {mim}" + mp_files = aw_parameters["mp_files"] + if "ev" in aw_parameters.keys(): + ev = aw_parameters["ev"] + adda_cmdlineargs["lambda"] = ev_to_nm(ev) + else: + ev = aw_parameters["nm"] + adda_cmdlineargs["lambda"] = ev + mdata = dict() + for i in range(len(mp_files)): + mdata[i] = np.genfromtxt(mp_files[i],delimiter=',') + mps = dict() + mps[ev] = "" + for i in mdata: + nk = min(mdata[i], key=lambda x: abs(x[0] - ev)) + nk = str(nk[1]) + " " + str(nk[2]) + " " + mps[ev] += str(nk) + " " + adda_cmdlineargs["m"] = f"{mps[ev]}" + if 'ms_files' in aw_parameters.keys(): + surfheight = adda_cmdlineargs["surf"].split(" ")[0] + delkeys_silent(adda_cmdlineargs, ["surf"]) + msdata = np.genfromtxt(aw_parameters["ms_files"][0],delimiter=',') + nk = min(msdata, key=lambda x: abs(x[0] - ev)) + nk = str(nk[1]) + " " + str(nk[2]) + adda_cmdlineargs["surf"] = f"{surfheight} {nk}" size = adda_cmdlineargs["size"] grid = adda_cmdlineargs["grid"] x_left,x_right = aw_parameters["scan_x_range"] @@ -652,9 +816,13 @@ def scan_execute(aw_parameters,adda_cmdlineargs,dirname): for key, value in adda_cmdlineargs.items(): writer.writerow([key, value]) print_log(f"{cmdline}",dirname) - print_log(f"mp_file: {mp_file}",dirname) - print_log(f"ev = {ev}",dirname) - print_log(f"m_p = {mdata[1]} + {mdata[2]}*I",dirname) + print_log(f"mp_files: {mp_files}",dirname) + if "ev" in aw_parameters.keys(): + print_log(f"ev = {ev}",dirname) + else: + print_log(f"nm = {ev}",dirname) + + print_log(f"m_p = {mps[ev]}",dirname) print_log(f"Varying (x_left,x_right) = ({x_left},{x_right}) nm",dirname) print_log(f"Varying (y_bottom,y_top) = ({y_bottom},{y_top}) nm",dirname) cmdlines = [] @@ -671,7 +839,9 @@ def scan_execute(aw_parameters,adda_cmdlineargs,dirname): exec_cmdlines(cmdlines,aw_parameters["parallel_procs"]) print_log("--- %s seconds" % round((time.time() - start_time),2),dirname) -def scan_collect(match, dirname): +def scan_collect(match, aw_parameters): + aw_parameters = dict(aw_parameters) + dirname = aw_parameters["dirname"] dirs = sorted([d.name for d in os.scandir(f"{dirname}/ADDA_output") if d.is_dir()]) xs = [] ys = [] @@ -687,13 +857,18 @@ def scan_collect(match, dirname): writer.writerows(zip(xs,ys,values)) print(f"Saved to {dirname}/{match}.csv") -def scan_plot(match, dirname, details=True): +def scan_plot(match, aw_parameters, details=True): + aw_parameters = dict(aw_parameters) + dirname = aw_parameters["dirname"] with open(f"{dirname}/ADDA_cmdlineargs.csv") as file: reader = csv.reader(file) adda_cmdlineargs = dict(reader) size = float(adda_cmdlineargs["size"]) grid = float(adda_cmdlineargs["grid"]) - data = np.genfromtxt(f"{dirname}/{match}.csv",delimiter=',')[1:] + data = np.genfromtxt(f"{dirname}/{match}.csv",delimiter=',',dtype=None, encoding=None) + axNames = data[0].astype("str") + data = data[1:].astype("float") + #print(axNames) xs = data[:,0] ys = data[:,1] zs = data[:,2] @@ -709,18 +884,19 @@ def scan_plot(match, dirname, details=True): plot_setrcparams() ax.set_aspect('equal') d = size/grid - im = ax.imshow(z, extent=(min(xs)-d/2, max(xs)+d/2, min(ys)-d/2, max(ys)+d/2), origin="lower", cmap="rainbow") - # plt.scatter(x, y, c=z, marker="s") # scatter is the most stable function for visualization, so use this for debugging - ax.set_xlabel("x$_0$, nm") - ax.set_ylabel("y$_0$, nm") + from matplotlib.colors import LogNorm + im = ax.imshow(z, extent=(min(xs)-d/2, max(xs)+d/2, min(ys)-d/2, max(ys)+d/2), origin="lower", cmap="rainbow")#, norm=LogNorm(vmin=0.01, vmax=1)) + #plt.scatter(x, y, c=z, marker="s") # scatter is the most stable function for visualization, so use this for debugging + ax.set_xlabel(f"{axNames[0]}, nm") + ax.set_ylabel(f"{axNames[1]}, nm") if details == True: cbar = fig.colorbar(im) - cbar.set_label(label_for_plot(match)) - cbar.formatter.set_powerlimits((0, 0)) + cbar.set_label(label_for_plot(axNames[2])) + #cbar.formatter.set_powerlimits((0, 0)) else: plt.axis('off') - - plt.savefig(f"{dirname}/{match}.svg", bbox_inches='tight') - print_log(f"Saved {dirname}/{match}.svg") + + plt.savefig(f"{dirname}/{match}.png", bbox_inches='tight',dpi=600) + print_log(f"Saved {dirname}/{match}.png") diff --git a/misc/ADDAwrapper/Csca_integration.txt b/misc/ADDAwrapper/Csca_default.txt similarity index 99% rename from misc/ADDAwrapper/Csca_integration.txt rename to misc/ADDAwrapper/Csca_default.txt index 6cc9cd48..bf08d551 100644 --- a/misc/ADDAwrapper/Csca_integration.txt +++ b/misc/ADDAwrapper/Csca_default.txt @@ -9,7 +9,7 @@ theta: min=0 max=180 Jmin=2 -Jmax=3 +Jmax=5 eps=0 equiv=false periodic=false diff --git a/misc/ADDAwrapper/Csca_upper_default.txt b/misc/ADDAwrapper/Csca_upper_default.txt new file mode 100644 index 00000000..a5146ee1 --- /dev/null +++ b/misc/ADDAwrapper/Csca_upper_default.txt @@ -0,0 +1,43 @@ +# Description of the coverage of the whole solid angle for integration +# +# This file should be manually modified by user. +# Program does not assume any symmetries of the particle. Therefore, possible symmetries should be considered by user +# and this can lead to decrease of integration limits + +theta: +# default: min=0;max=180;Jmin=2;Jmax=6;eps=0;equiv=false;periodic=false +min=0 +max=90 +Jmin=2 +Jmax=5 +eps=0 +equiv=false +periodic=false + +phi: +# default: min=0;max=360;Jmin=2;Jmax=5;eps=0;equiv=true;periodic=true +# axysymmmetrical: max=90;equiv=false;Jmax=3 -> discard values of g.x and g.y (consider them zero) +min=0 +max=360 +Jmin=2 +Jmax=3 +eps=0 +equiv=true +periodic=true + +# all angles are specified in degrees +# all values are precalculated; so high 'eps' does not decrease computational time, but may decrease accuracy. +# If eps=0, Jmin is not used. + +# Jmin,Jmax are minimum and maximum numbers of refinement stages +# Nmax = 2^Jmax + 1 +# for those with equiv=true Nmax is effectively less by 1 +# total calls of function <= Nmax_theta * Nmax_phi + +# equiv means whether it is assumed that max and min values are completely equivalent. If true only one of them is +# calculated. + +# periodic means whether function is periodic in the integrated interval. If true trapezoid rule is used; it is possible +# that interval is half of the function period. + +# axysymmetrical <=> particle with z - axis of symmetry diff --git a/misc/ADDAwrapper/Csca_upper_integration.txt b/misc/ADDAwrapper/Csca_upper_integration.txt new file mode 100644 index 00000000..e9c76d8d --- /dev/null +++ b/misc/ADDAwrapper/Csca_upper_integration.txt @@ -0,0 +1,43 @@ +# Description of the coverage of the whole solid angle for integration +# +# This file should be manually modified by user. +# Program does not assume any symmetries of the particle. Therefore, possible symmetries should be considered by user +# and this can lead to decrease of integration limits + +theta: +# Only z>0 is considered (theta from 0 to 90) +min=0 +max=90 +Jmin=2 +Jmax=3 +eps=0 +equiv=false +periodic=false + +phi: +# default: min=0;max=360;Jmin=2;Jmax=5;eps=0;equiv=true;periodic=true +# axysymmmetrical: max=90;equiv=false;Jmax=3 -> discard values of g.x and g.y (consider them zero) +min=0 +max=360 +Jmin=2 +Jmax=3 +eps=0 +equiv=true +periodic=true + +# all angles are specified in degrees +# all values are precalculated; so high 'eps' does not decrease computational time, but may decrease accuracy. +# If eps=0, Jmin is not used. + +# Jmin,Jmax are minimum and maximum numbers of refinement stages +# Nmax = 2^Jmax + 1 +# for those with equiv=true Nmax is effectively less by 1 +# total calls of function <= Nmax_theta * Nmax_phi + +# equiv means whether it is assumed that max and min values are completely equivalent. If true only one of them is +# calculated. + +# periodic means whether function is periodic in the integrated interval. If true trapezoid rule is used; it is possible +# that interval is half of the function period. + +# axysymmetrical <=> particle with z - axis of symmetry diff --git a/misc/ADDAwrapper/Readme.txt b/misc/ADDAwrapper/Readme.txt index 0069bf22..bd748915 100644 --- a/misc/ADDAwrapper/Readme.txt +++ b/misc/ADDAwrapper/Readme.txt @@ -1,10 +1,11 @@ ADDA Wrapper 2021.08 Version 0.6 2022.02 Version 0.7. Optimized to work under Windows. Added a function "varyany" to vary anyb of the desired variable in ADDA, for example, "mhost" to see how Peels changes when the Cherenkov effect starts. +2022.08 Version 0.8 Added geometry file visualization, supporting different colors for different domains. Script performs batch simulations using ADDA. For more info read the following articles. The easiest way to see how it works is to go to /adda/examples/eels/ and run any of the examples. 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//====================================================================================================================== static bool TestSymVec(const double a[static 3]) -/* tests whether a and -a are equivalent under existing symmetries of the scattering problem, i.e. if there exist a +/* tests whether a and -a are equivalent under existing symmetries of the scattering problem, i.e. if there exists a * combination of symmetries that transforms a into -a. In particular, symR is sufficient for any vector in xy-plane, * since double such rotation is equivalent to the in-plane inversion. */ diff --git a/src/cmplx.h b/src/cmplx.h index 9d124ac1..34756205 100644 --- a/src/cmplx.h +++ b/src/cmplx.h @@ -67,7 +67,7 @@ static inline doublecomplex cSqrtCut(const doublecomplex a) * surface. So the field above the surface actually comes from distant points on the surface, which has much larger * amplitude of the incident wave from below (compared to that under the observation point). Since the distance along * the surface (or the corresponding slope) is inversely proportional to the imaginary part of the substrate refractive - * index, the effect remains finite even in the limit of absorption going to zero. Therefore, in this case there exist + * index, the effect remains finite even in the limit of absorption going to zero. Therefore, in this case there exists * a discontinuity when switching from non-absorbing to absorbing substrate. Physically, this fact is a consequence of * the infinite lateral extent of the plane wave. * diff --git a/src/make_particle.c b/src/make_particle.c index 7bdbdd84..7e542420 100644 --- a/src/make_particle.c +++ b/src/make_particle.c @@ -2438,7 +2438,7 @@ ka_eq = creal(WaveNum*a_eq); * tensor do not fail. And accuracy of the DDA itself is anyway questionable when some of the dipoles are very close * to the substrate (whether they cross it or not). */ - if (surface && hsub<=-minZco) LogError(ALL_POS,"The particle must be entirely above the substrate. There exist a " + if (surface && hsub<=-minZco) LogError(ALL_POS,"The particle must be entirely above the substrate. There exists a " "dipole with z="GFORMDEF" (relative to the center), making specified height of the center ("GFORMDEF") too " "small",minZco,hsub); // save geometry

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Hence, these executables are ready to run. +This folder contains ADDA executables for 64-bit Windows and all required DLLs. Hence, these executables are ready to +run. However, all auxilliary files, like the manual or sample input files, are supplied with the main ADDA package, +which should be obtained separately. Executables of misc/ packages are located in separate folders for convenience, but they may also require some of these DLLs. For instance, those based on Fortran code require: diff --git a/win64/adda.exe b/win64/adda.exe index 79dc6fe483d50aa7945a58b8439bad3ab3681b9e..ba9c50613e25d2bee20cfa280711fb7ebd56f038 100644 GIT binary patch delta 465226 zcmc$H3wRVo*7i)ukf6k#NJc=3Mt7n?K|n=dH7mhnooJ$AWhK#wsDP-bs9{A#JD7ZO6M@J6&hEj!j57!Bv**as}Kj*Wqa| zo^{Od{ccx#muvU5)M@L__w8(QfA4ig|7LY?6`e3+@bSrKC1mWLvAN{9PDyCHr^&r? zM(W7peA9ZjpW(gqxa4EKcLOIImL*4?cBl87m5TIKl%ZeOeYnT`4Rj5!KKrf_*Oy)I zaut1zig~EthWq5?$PRbcenlrBjgDPiaK8)pn7@Ip-UH7buiB0|6&2N}KMnUsJ47x@ zII;atmfN+n!?aUCOP>oF7!>eXieDqOBJzX2Tw0uKGUR(6Q=YS*>jC0C)M_m6H@G42bF zC7AO!(B&P}>%6{_Up@}Eset}U8>epKemL%df z5O83f>(!2t6=>VzOU$PTWevE`Z`~IC4md~J4)^2M8*D!v_vyy#rzGxmo1*SX5F>WExR>^oa@)pYVXIRJHl8oY2%vaR*uQ5&u3i?3B_gQ_a zM@`J0wxgw`@alR`FW>}qT=kw)om3|$)m2g>AvrgNJP!a_mFFZBRaTb;-XedjS8h&r z1?m^K;Lp1A_9R!8?^x6aLY}nsa`W(3rIv8^O~6Q{`ESg34+mI2^fp&zg-LT*6~wz#r~s zt?!<{qG@Pxi|;rB07nNjx#1_!Vx?6zfgqkC+gn=tEJx#W-;&<;5VDFLj*HYJ7ag;F 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