adding qmcfinitesize tool

src/CMakeLists.txt

@@ -320,6 +320,7 @@ else() #{{{
     SUBDIRS(OpenMP/tests)
     SUBDIRS(Optimize/tests)
     SUBDIRS(MinimalContainers/tests)
+    SUBDIRS(QMCTools/tests)
   endif() #}
 
 endif() #}}}

src/LongRange/EwaldHandler.cpp

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
+// Copyright (c) 2020 QMCPACK developers.
 //
 // File developed by: Jeongnim Kim, [email protected], University of Illinois at Urbana-Champaign
 //                    Jeremy McMinnis, [email protected], University of Illinois at Urbana-Champaign
@@ -78,8 +78,8 @@ void EwaldHandler::fillFk(KContainer& KList)
   else
   {
 #if OHMMS_DIM == 2
-    mRealType kgauss       = 1.0 / (4 * Sigma * Sigma);
-    mRealType knorm        = 2 * M_PI / Volume;
+    mRealType kgauss = 1.0 / (4 * Sigma * Sigma);
+    mRealType knorm  = 2 * M_PI / Volume;
     for (int ks = 0, ki = 0; ks < Fk_symm.size(); ks++)
     {
       mRealType t2e = KList.ksq[ki] * kgauss;
@@ -90,8 +90,8 @@ void EwaldHandler::fillFk(KContainer& KList)
     }
     PreFactors[3] = 0.0;
 #elif OHMMS_DIM == 3
-    mRealType kgauss       = 1.0 / (4 * Sigma * Sigma);
-    mRealType knorm        = 4 * M_PI / Volume;
+    mRealType kgauss = 1.0 / (4 * Sigma * Sigma);
+    mRealType knorm  = 4 * M_PI / Volume;
     for (int ks = 0, ki = 0; ks < Fk_symm.size(); ks++)
     {
       mRealType t2e = KList.ksq[ki] * kgauss;
@@ -100,27 +100,51 @@ void EwaldHandler::fillFk(KContainer& KList)
       while (ki < KList.kshell[ks + 1] && ki < Fk.size())
         Fk[ki++] = uk;
     }
-    PreFactors[3] = 0.0;
+    PreFactors[3]    = 0.0;
 #endif
   }
   app_log().flush();
 }
 
-EwaldHandler::mRealType EwaldHandler::evaluate_slab(mRealType z,
-                                                    const std::vector<int>& kshell,
-                                                    const pComplexType* restrict eikr_i,
-                                                    const pComplexType* restrict eikr_j)
+EwaldHandler::mRealType EwaldHandler::evaluate_vlr_k(mRealType k)
 {
-  mRealType zp = z * Sigma;
-  mRealType vk = -SlabFunc0(z, zp);
-  //cout << "### SLAB " << z << " " << zp << std::endl;
-  for (int ks = 0, ki = 0; ks < MaxKshell; ks++)
+  mRealType uk = 0.0;
+  if (SuperCellEnum == SUPERCELL_SLAB)
   {
-    mRealType u = 0; //\sum Real (e^ikr_i e^(-ikr_j))
-    for (; ki < kshell[ks + 1]; ki++, eikr_i++, eikr_j++)
-      u += ((*eikr_i).real() * (*eikr_j).real() + (*eikr_i).imag() * (*eikr_j).imag());
-    vk += u * Fk_symm[ks] * SlabFuncK(ks, z, zp);
+    mRealType knorm = M_PI / Area;
+    uk              = knorm / k; //pi/(A*k)
+  }
+  else
+  {
+#if OHMMS_DIM == 2
+    mRealType kgauss = 1.0 / (4 * Sigma * Sigma);
+    mRealType knorm  = 2 * M_PI / Volume;
+    mRealType k2     = k * k;
+    uk               = knorm * std::exp(-k2 * kgauss) / k2;
+#elif OHMMS_DIM == 3
+    mRealType kgauss = 1.0 / (4 * Sigma * Sigma);
+    mRealType knorm  = 4 * M_PI / Volume;
+    mRealType k2     = k * k;
+    uk               = knorm * std::exp(-k2 * kgauss) / k2;
+  }
+#endif
+    return uk;
+  }
+
+  EwaldHandler::mRealType EwaldHandler::evaluate_slab(mRealType z, const std::vector<int>& kshell,
+                                                      const pComplexType* restrict eikr_i,
+                                                      const pComplexType* restrict eikr_j)
+  {
+    mRealType zp = z * Sigma;
+    mRealType vk = -SlabFunc0(z, zp);
+    //cout << "### SLAB " << z << " " << zp << std::endl;
+    for (int ks = 0, ki = 0; ks < MaxKshell; ks++)
+    {
+      mRealType u = 0; //\sum Real (e^ikr_i e^(-ikr_j))
+      for (; ki < kshell[ks + 1]; ki++, eikr_i++, eikr_j++)
+        u += ((*eikr_i).real() * (*eikr_j).real() + (*eikr_i).imag() * (*eikr_j).imag());
+      vk += u * Fk_symm[ks] * SlabFuncK(ks, z, zp);
+    }
+    return vk;
   }
-  return vk;
-}
 } // namespace qmcplusplus

src/LongRange/EwaldHandler.h

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
+// Copyright (c) 2020 QMCPACK developers.
 //
 // File developed by: Jeongnim Kim, [email protected], University of Illinois at Urbana-Champaign
 //                    Jeremy McMinnis, [email protected], University of Illinois at Urbana-Champaign
@@ -93,6 +93,8 @@ class EwaldHandler : public LRHandlerBase
    */
   inline mRealType srDf(mRealType r, mRealType rinv) { return 0.0; }
 
+  inline mRealType evaluate_vlr_k(mRealType k) override;
+
   void fillFk(KContainer& KList);
 
   /** evaluate k-dependent

src/LongRange/EwaldHandler3D.cpp

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
+// Copyright (c) 2020 QMCPACK developers.
 //
 // File developed by: Raymond Clay III, [email protected], Lawrence Livermore National Laboratory
 //
@@ -61,8 +61,8 @@ void EwaldHandler3D::fillFk(KContainer& KList)
 
   Fk_symm.resize(MaxKshell);
   kMag.resize(MaxKshell);
-  mRealType kgauss       = 1.0 / (4 * Sigma * Sigma);
-  mRealType knorm        = 4 * M_PI / Volume;
+  mRealType kgauss = 1.0 / (4 * Sigma * Sigma);
+  mRealType knorm  = 4 * M_PI / Volume;
   for (int ks = 0, ki = 0; ks < Fk_symm.size(); ks++)
   {
     mRealType t2e = KList.ksq[ki] * kgauss;
@@ -78,4 +78,13 @@ void EwaldHandler3D::fillFk(KContainer& KList)
   PreFactors[3] = 0.0;
   app_log().flush();
 }
+
+EwaldHandler3D::mRealType EwaldHandler3D::evaluate_vlr_k(mRealType k)
+{
+  mRealType kgauss = 1.0 / (4 * Sigma * Sigma);
+  mRealType knorm  = 4 * M_PI / Volume;
+  mRealType k2     = k * k;
+  return knorm * std::exp(-k2 * kgauss) / k2;
+}
+
 } // namespace qmcplusplus

src/LongRange/EwaldHandler3D.h

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
+// Copyright (c) 2020 QMCPACK developers.
 //
 // File developed by: Raymond Clay III, [email protected], Lawrence Livermore National Laboratory
 //
@@ -75,7 +75,9 @@ class EwaldHandler3D : public LRHandlerBase
     return v0;
   }
 
-  inline mRealType evaluateLR_r0() { return 2.0 * Sigma / std::sqrt(M_PI); }
+  mRealType evaluate_vlr_k(mRealType k) override;
+
+  mRealType evaluateLR_r0() { return 2.0 * Sigma / std::sqrt(M_PI); }
 
   /**  evaluate the first derivative of the short range part at r
    *

src/LongRange/LRHandlerBase.h

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
+// Copyright (c) 2020 QMCPACK developers.
 //
 // File developed by: Jeongnim Kim, [email protected], University of Illinois at Urbana-Champaign
 //                    Jeremy McMinnis, [email protected], University of Illinois at Urbana-Champaign
@@ -55,6 +55,8 @@ struct LRHandlerBase
   ///Coefficient for strain fit.
   std::vector<mRealType> gstraincoefs;
 
+  virtual mRealType evaluate_vlr_k(mRealType k) = 0;
+
 
   //constructor
   explicit LRHandlerBase(mRealType kc) : MaxKshell(0), LR_kc(kc), LR_rc(0), ClassName("LRHandlerBase") {}
@@ -89,6 +91,19 @@ struct LRHandlerBase
     return vk;
   }
 
+  inline mRealType evaluate_w_sk(const std::vector<int>& kshell, const pRealType* restrict sk)
+  {
+    mRealType vk = 0.0;
+    for (int ks = 0, ki = 0; ks < MaxKshell; ks++)
+    {
+      mRealType u = 0;
+      for (; ki < kshell[ks + 1]; ki++)
+        u += (*sk++);
+      vk += Fk_symm[ks] * u;
+    }
+    return vk;
+  }
+
   inline mRealType evaluate(const std::vector<int>& kshell,
                             const pRealType* restrict rk1_r,
                             const pRealType* restrict rk1_i,
@@ -303,19 +318,20 @@ struct DummyLRHandler : public LRHandlerBase
     Fk.resize(KList.kpts_cart.size());
     for (ksh = 0, ik = 0; ksh < MaxKshell; ksh++, ik++)
     {
-      mRealType v = norm * myFunc(kk[KList.kshell[ksh]]); //rpa=u0/kk[ik];
+      mRealType v  = norm * myFunc(kk[KList.kshell[ksh]]); //rpa=u0/kk[ik];
       Fk_symm[ksh] = v;
       for (; ik < KList.kshell[ksh + 1]; ik++)
         Fk[ik] = v;
     }
   }
 
+  mRealType evaluate_vlr_k(mRealType k) override { return 0.0; }
   mRealType evaluate(mRealType r, mRealType rinv) { return 0.0; }
   mRealType evaluateLR(mRealType r) { return 0.0; }
   mRealType srDf(mRealType r, mRealType rinv) { return 0.0; }
   void Breakup(ParticleSet& ref, mRealType rs_in) {}
-  void resetTargetParticleSet(ParticleSet& ref)   {}
-  virtual LRHandlerBase* makeClone(ParticleSet& ref){return new DummyLRHandler<Func>(LR_kc);}
+  void resetTargetParticleSet(ParticleSet& ref) {}
+  virtual LRHandlerBase* makeClone(ParticleSet& ref) { return new DummyLRHandler<Func>(LR_kc); }
 };
 
 } // namespace qmcplusplus

src/LongRange/LRHandlerSRCoulomb.h

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
+// Copyright (c) 2020 QMCPACK developers.
 //
 // File developed by: Raymond Clay III, [email protected], Lawrence Livermore National Laboratory
 //                    Mark A. Berrill, [email protected], Oak Ridge National Laboratory
@@ -117,6 +117,8 @@ class LRHandlerSRCoulomb : public LRHandlerBase
     return v;
   }
 
+  inline mRealType evaluate_vlr_k(mRealType k) { return evalYk(k); }
+
   /**  evaluate the first derivative of the short range part at r
    *
    * @param r  radius
@@ -282,7 +284,7 @@ class LRHandlerSRCoulomb : public LRHandlerBase
     LRBreakup<BreakupBasis> breakuphandler(Basis);
     //Find size of basis from cutoffs
     mRealType kc = (LR_kc < 0) ? ref.LR_kc : LR_kc;
-    LR_kc = kc; // set internal kc
+    LR_kc        = kc; // set internal kc
     //mRealType kc(ref.LR_kc); //User cutoff parameter...
     //kcut is the cutoff for switching to approximate k-point degeneracies for
     //better performance in making the breakup. A good bet is 30*K-spacing so that

src/LongRange/LRHandlerTemp.h

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
+// Copyright (c) 2020 QMCPACK developers.
 //
 // File developed by: Ken Esler, [email protected], University of Illinois at Urbana-Champaign
 //                    Bryan Clark, [email protected], Princeton University
@@ -102,7 +102,8 @@ class LRHandlerTemp : public LRHandlerBase
   inline mRealType evaluate(mRealType r, mRealType rinv)
   {
     mRealType v = 0.0;
-    if (r>=LR_rc) return v;
+    if (r >= LR_rc)
+      return v;
     v = myFunc(r, rinv);
     for (int n = 0; n < coefs.size(); n++)
       v -= coefs[n] * Basis.h(n, r);
@@ -118,21 +119,25 @@ class LRHandlerTemp : public LRHandlerBase
   {
     APP_ABORT("LRHandlerTemp::srDF not implemented (missing gcoefs)");
     mRealType df = 0.0;
-    if (r>=LR_rc) return df;
+    if (r >= LR_rc)
+      return df;
     df = myFunc.df(r);
     //RealType df = myFunc.df(r, rinv);
     for (int n = 0; n < coefs.size(); n++)
       df -= gcoefs[n] * Basis.dh_dr(n, r);
     return df;
   }
 
+  inline mRealType evaluate_vlr_k(mRealType k) { return evalFk(k); }
+
 
   /** evaluate the contribution from the long-range part for for spline
    */
   inline mRealType evaluateLR(mRealType r)
   {
     mRealType v = 0.0;
-    if (r>=LR_rc) return myFunc(r, 1./r);
+    if (r >= LR_rc)
+      return myFunc(r, 1. / r);
     for (int n = 0; n < coefs.size(); n++)
       v += coefs[n] * Basis.h(n, r);
     return v;
@@ -208,7 +213,7 @@ class LRHandlerTemp : public LRHandlerBase
     LRBreakup<BreakupBasis> breakuphandler(Basis);
     //Find size of basis from cutoffs
     mRealType kc = (LR_kc < 0) ? ref.LR_kc : LR_kc;
-    LR_kc = kc; // set internal kc
+    LR_kc        = kc; // set internal kc
     //RealType kc(ref.LR_kc); //User cutoff parameter...
     //kcut is the cutoff for switching to approximate k-point degeneracies for
     //better performance in making the breakup. A good bet is 30*K-spacing so that

src/LongRange/LRRPABFeeHandlerTemp.h

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
+// Copyright (c) 2020 QMCPACK developers.
 //
 // File developed by: Miguel Morales, [email protected], Lawrence Livermore National Laboratory
 //                    Jeremy McMinnis, [email protected], University of Illinois at Urbana-Champaign
@@ -155,6 +155,8 @@ struct LRRPABFeeHandlerTemp : public LRHandlerBase
     return vk;
   }
 
+  inline mRealType evaluate_vlr_k(mRealType k) override { return evalFk(k); }
+
 private:
   inline mRealType evalFk(mRealType k)
   {

src/LongRange/LRRPAHandlerTemp.h

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
+// Copyright (c) 2020 QMCPACK developers.
 //
 // File developed by: Jeongnim Kim, [email protected], University of Illinois at Urbana-Champaign
 //                    Jeremy McMinnis, [email protected], University of Illinois at Urbana-Champaign
@@ -156,6 +156,9 @@ struct LRRPAHandlerTemp : public LRHandlerBase
     return vk;
   }
 
+  // use what is put in fillFk. Multiplies evalFk by -1
+  inline mRealType evaluate_vlr_k(mRealType k) override { return -1.0 * evalFk(k); }
+
 private:
   inline mRealType evalFk(mRealType k)
   {

src/QMCTools/CMakeLists.txt

@@ -23,7 +23,6 @@ PROJECT(qmctools)
 
 SET(MOSRCS
   ../Particle/InitMolecularSystem.cpp
-  ../Particle/ParticleSetPool.cpp
   QMCGaussianParserBase.cpp
   GaussianFCHKParser.cpp
   GamesXmlParser.cpp
@@ -69,6 +68,23 @@ TARGET_LINK_LIBRARIES(convertpw4qmc PRIVATE qmcutil Math::FFTW3)
 INSTALL(TARGETS convertpw4qmc
         RUNTIME DESTINATION bin)
 
+SET(FSSRCS
+  QMCFiniteSize/QMCFiniteSize.cpp
+  QMCFiniteSize/SkParserBase.cpp
+  QMCFiniteSize/SkParserASCII.cpp
+  QMCFiniteSize/SkParserScalarDat.cpp
+  QMCFiniteSize/FSUtilities.cpp
+)
+
+ADD_LIBRARY(fstool ${FSSRCS})
+TARGET_LINK_LIBRARIES(fstool PUBLIC qmc qmcbase qmcwfs)
+
+ADD_EXECUTABLE(qmcfinitesize qmcfinitesize.cpp)
+TARGET_LINK_LIBRARIES(qmcfinitesize PRIVATE fstool)
+
+INSTALL(TARGETS qmcfinitesize
+        RUNTIME DESTINATION bin)
+
 #ppconvert
 if( BUILD_PPCONVERT )
   SUBDIRS(ppconvert)