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CHANGELOG.txt
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LOCALLY MODIFIED FILES. NOTE: ALL MODIFIED FILES HAVE THE CORRESPONDING ORIGINAL *.bak FILE.
++++++++++++++
externalv.h latextv.h externalv.cpp latextv.cpp potential.cpp params.txt quantumfdtd.py
//S for R 04/10/2021: Properly name functions that load external potentials
Create folder data/snapshot so that mpisolve can be run out of the box. Without that folder it would crash when trying to write snapshots.
Bugfix for loading external potentials. This fixes discrepancies between the described behavior of the code and the implementation.
Introduce a correction for being able to convert the POTENTIAL parameter to an integer for Python interfacing.
Change constraint statement about EPS.
--------------
+++++++++++++++++++++
potential.cpp and potential.h
//M 30/05/2020: Removed old potentials
+++++++++++++++++++++
Code tree + Makefile
//M 08/07/2019: Cleanup code tree and use new automagic Makefile
++++++++++
Makefile
//R 15/05/2018: linking with GSL and BLAS
//R 15/05/2018: generating and linking new object file externalv.o
//R 24/04/2018: linking with FFTW3_MPI
----------
+++++++++++++++++++
externalv.cpp
include/externalv.h
//R 15/05/2018: ADDED new files for dealing with external potential files.
** By default, load file from "potential.txt"
** format: r2 (in lattice spacing units), Re(V), Im(V)
-------------------
++++++++++
params.txt
//R 20/03/2018: Added line
35 LOCAL MODIFICATION Read file
----------
++++++++++++++++++
mpisolve.c
include/mpisolve.h
//R 15/05/2018: Added function
dcomp compute_rel_pot(dcomp*** wfnc)
** to compute the relativistic kinetic term using MPI,
** wile keeping all the MPI stuff inside mpisolve.o object file.
//R 15/05/2018: Modified functions
void solveInitialize()
** and
void solveFinalize()
** to initialize and de-initialize the FFTW3 library
//R 15/05/2018: added functions
inline void dcomp_to_fftw(const dcomp &in, fftw_complex *out)
inline void fftw_to_dcomp(const fftw_complex &in, dcomp *out)
** to convert between fftw3 and dcomp complex number formats.
//R 15/05/2018: added struct fftw_par to contain variables for the usage of FFTW3 library
//R 20/03/2018: Added global definition:
int RELATIVISTIC=0; /* LOCAL MODIFICATION: USAGE OF RELATIVISTIC KINTETIC TERM*/
------------------
+++++++++++++++
paramreader.cpp
//R 20/03/2018: Added line
if (strcmp(key,"RELATIVISTIC")==0) RELATIVISTIC=atoi(value);
**in function
void setParameter(const char *key, const char *value)
---------------
+++++++++++++++++++
Potential.cpp:
include/Potential.h
//R 15/05/2018: Added 2 functions:
void initialize_potential();
void destroy_potential();
** to deal with the management of external potential files:
** reading external file and using GSL interpolation library.
//R 20/03/2018: Added case 35 in functions:
dcomp potential(int sx,int sy, int sz)
dcomp potentialSub(int sx, int sy, int sz)
--------------
+++++++++
grid.cpp:
//R 15/05/2018: Modification on function
void loadPotentialArrays()
** to invoke the new functions
void initialize_potential()
void destroy_potential()
** in Potential.h
//R 15/05/2018: Modification on function
dcomp wfncEnergy(dcomp*** wfnc)
** to redirect the RELATIVISTIC kinetic term to mpisolve.o function
dcomp compute_rel_pot(dcomp*** wfnc)
** that runs over MPI.
//R 20/03/2018: Modifications on function
dcomp wfncEnergy(dcomp*** wfnc)
** If RELATIVISTIC==0, its behaviour should remain untouched. Otherwise, the
** relativistic kinetic term should be returned.
----------------------------------------------------------------------------------------
Version 2.1 - Oct 17 2013
----------------------------------------------------------------------------------------
- misc cleanup and bug fixes
- added a bunch of new potential related to arXiv:1309.3003 plus associated
parameters
- added computation of <x>, <y>, and <z> of the ground, 1st, and 2nd excited
states
- fix compilation problem on Ubuntu 12.04 [Tx to S. Biondini for the bug report]
----------------------------------------------------------------------------------------
Version 2.0.4 - Sept 4 2011
----------------------------------------------------------------------------------------
- add extraction of excited state summary info
----------------------------------------------------------------------------------------
Version 2.0.3 - Sept 1 2011
----------------------------------------------------------------------------------------
- Added some slurm script magic for multiresolution runs
- Cleaned up output of summary data in preparation for extraction of multiple
excited states
- Added output of binding energy data to files for easier postprocessing
- Added flag DUMPSNAPS to allow one to toggle the dumping of snapshots to disk
----------------------------------------------------------------------------------------
Version 2.0.2 - August 28 2011
----------------------------------------------------------------------------------------
- Fixed imaginary part subtraction for complex heavy quark potentials
----------------------------------------------------------------------------------------
Version 2.0.1 - March 8 2011
----------------------------------------------------------------------------------------
- Fixed some syntax to make the code compile with newer C compilers
----------------------------------------------------------------------------------------
Version 2.0 - January 11 2011
----------------------------------------------------------------------------------------
- Relaase 2.0; Includes final complex quarkonium potential bug fixes, etc
----------------------------------------------------------------------------------------
Version 2.0.0b2 - Apr 19 2010
----------------------------------------------------------------------------------------
- Added potential for assessing affect of imaginary part of quarkoninum
potential
----------------------------------------------------------------------------------------
Version 2.0.0b1 - Feb 17 2010
----------------------------------------------------------------------------------------
- Added support for complex potentials, wavefunctions
----------------------------------------------------------------------------------------
Version 1.1.0 - Mar 18 2009
----------------------------------------------------------------------------------------
- Finished implementing dumping of full 3d wavefunctions at end of run
- Implemented ability to read previously dumped wavefunctions from disk as
initial condition for a run. Wavefunction lattice size can be different
than current lattice size; code samples appropriately. Currently the
number of computational nodes must be the same in order for the read to
- Fixed some syntax to make the code compile with newer C compilers
----------------------------------------------------------------------------------------
Version 2.0 - January 11 2011
----------------------------------------------------------------------------------------
- Relaase 2.0; Includes final complex quarkonium potential bug fixes, etc
----------------------------------------------------------------------------------------
Version 2.0.0b2 - Apr 19 2010
----------------------------------------------------------------------------------------
- Added potential for assessing affect of imaginary part of quarkoninum
potential
----------------------------------------------------------------------------------------
Version 2.0.0b1 - Feb 17 2010
----------------------------------------------------------------------------------------
- Added support for complex potentials, wavefunctions
----------------------------------------------------------------------------------------
Version 1.1.0 - Mar 18 2009
----------------------------------------------------------------------------------------
- Finished implementing dumping of full 3d wavefunctions at end of run
- Implemented ability to read previously dumped wavefunctions from disk as
initial condition for a run. Wavefunction lattice size can be different
than current lattice size; code samples appropriately. Currently the
number of computational nodes must be the same in order for the read to
work properly.
----------------------------------------------------------------------------------------
Version 1.0.6 - Feb 24 2009
----------------------------------------------------------------------------------------
- Added timer to code for benchmarking
- Added new 3d harmonic oscillator potential
- Cleaned up copyright notices etc
----------------------------------------------------------------------------------------
Version 1.0.5 - Nov 19 2008
----------------------------------------------------------------------------------------
- Added new potential which includes entropy contribution (#14)
- Added periodic resymmetrization of wavefunction which corrects for roundoff
error introduction of bad symmetry components
----------------------------------------------------------------------------------------
Version 1.0.4 - Sept 13 2008
----------------------------------------------------------------------------------------
- Added computation of RMS radius r_RMS; outputs r_RMS/a and L/r_RMS for both
ground state and 1st excited state. (modification by ad.)
----------------------------------------------------------------------------------------
Version 1.0.3 - June 28 2008
----------------------------------------------------------------------------------------
- Added automatic convergence test with adjustable tolerance
----------------------------------------------------------------------------------------
Version 1.0.2 - June 24 2008
----------------------------------------------------------------------------------------
- Added ability to read parameters from commandline
- Added new small-xi anisotropic potential
----------------------------------------------------------------------------------------
Version 1.0.1 - May 9 2008
----------------------------------------------------------------------------------------
- Added coloumb initial conditions
- Reorganized solveInitialize so that it's run by comp nodes instead of master
----------------------------------------------------------------------------------------
Version 1.0 - May 8 2008
----------------------------------------------------------------------------------------
- Initial version