Merge pull request #120 from ye-luo/one-WaveFunction

One WaveFunction

src/CMakeLists.txt

@@ -169,7 +169,6 @@ ENDIF()
     Particle/ParticleSet.BC.cpp 
     Particle/DistanceTableAA.cpp
     Particle/DistanceTableAB.cpp
-    Particle/DistanceTable.cpp
     )
 
   ADD_LIBRARY(qmcbase ${PARTICLE}  ${PARTICLEIO}) 

src/Drivers/CMakeLists.txt

@@ -8,7 +8,7 @@ FOREACH(p ${ESTEST})
   TARGET_LINK_LIBRARIES(${p} qmcbase qmcutil ${QMC_UTIL_LIBS} ${MPI_LIBRARY})
 ENDFOREACH(p ${ESTEST})
 
-ADD_LIBRARY(miniwfs ../QMCWaveFunctions/WaveFunctionRef.cpp ../QMCWaveFunctions/WaveFunction.cpp)
+ADD_LIBRARY(miniwfs ../QMCWaveFunctions/WaveFunction.cpp)
 
 ADD_EXECUTABLE(miniqmc miniqmc.cpp)
 TARGET_LINK_LIBRARIES(miniqmc miniwfs qmcbase qmcutil ${QMC_UTIL_LIBS} ${MPI_LIBRARY})

src/Drivers/check_wfc.cpp

@@ -186,10 +186,10 @@ int main(int argc, char **argv)
     els_ref.RSoA = els_ref.R;
 
     // create tables
-    DistanceTable::add(els, DT_SOA);
-    DistanceTable::add(els_ref, DT_SOA);
-    DistanceTableData *d_ie = DistanceTable::add(ions, els_ref, DT_SOA);
-    d_ie->setRmax(Rmax);
+    els.addTable(els, DT_SOA);
+    els_ref.addTable(els_ref, DT_SOA);
+    const int ei_TableID = els_ref.addTable(ions, DT_SOA);
+    els_ref.DistTables[ei_TableID]->setRmax(Rmax);
 
     ParticlePos_t delta(nels);
 
@@ -381,12 +381,12 @@ int main(int argc, char **argv)
       int nsphere          = 0;
       for (int iat = 0; iat < nions; ++iat)
       {
-        for (int nj = 0, jmax = d_ie->nadj(iat); nj < jmax; ++nj)
+        for (int nj = 0, jmax = els_ref.DistTables[ei_TableID]->nadj(iat); nj < jmax; ++nj)
         {
-          const RealType r = d_ie->distance(iat, nj);
+          const RealType r = els_ref.DistTables[ei_TableID]->distance(iat, nj);
           if (r < Rmax)
           {
-            const int iel = d_ie->iadj(iat, nj);
+            const int iel = els_ref.DistTables[ei_TableID]->iadj(iat, nj);
             nsphere++;
             random_th.generate_uniform(&delta[0][0], nknots * 3);
             for (int k = 0; k < nknots; ++k)

src/Drivers/miniqmc.cpp

@@ -155,6 +155,7 @@ void print_help()
   app_summary() << "  miniqmc   [-hjvV] [-g \"n0 n1 n2\"] [-m meshfactor]"       << '\n';
   app_summary() << "            [-n steps] [-N substeps] [-r rmax] [-s seed]"    << '\n';
   app_summary() << "options:"                                                    << '\n';
+  app_summary() << "  -b  use reference implementations  default: off"           << '\n';
   app_summary() << "  -g  set the 3D tiling.             default: 1 1 1"         << '\n';
   app_summary() << "  -h  print help and exit"                                   << '\n';
   app_summary() << "  -j  enable three body Jastrow      default: off"           << '\n';
@@ -210,11 +211,14 @@ int main(int argc, char **argv)
   int opt;
   while(optind < argc)
   {
-    if ((opt = getopt(argc, argv, "hjvVa:c:g:m:n:N:r:s:")) != -1)
+    if ((opt = getopt(argc, argv, "bhjvVa:c:g:m:n:N:r:s:")) != -1)
     {
       switch (opt)
       {
       case 'a': tileSize = atoi(optarg); break;
+      case 'b':
+        useRef = true;
+        break;
       case 'c': // number of members per team
         team_size = atoi(optarg);
         break;
@@ -370,20 +374,15 @@ int main(int argc, char **argv)
       els.RSoA = els.R;
     }
 
-    WaveFunctionBase *wavefunction;
+    WaveFunction *wavefunction = new WaveFunction();
 
     if (useRef)
-    {
-      wavefunction =
-          new miniqmcreference::WaveFunctionRef(ions, els, random_th, enableJ3);
-    }
+      build_WaveFunction(true, *wavefunction, ions, els, random_th, enableJ3);
     else
-    {
-      wavefunction = new WaveFunction(ions, els, random_th, enableJ3);
-    }
+      build_WaveFunction(false, *wavefunction, ions, els, random_th, enableJ3);
 
     // set Rmax for ion-el distance table for PP
-    wavefunction->setRmax(Rmax);
+    els.DistTables[wavefunction->get_ei_TableID()]->setRmax(Rmax);
 
     // create pseudopp
     NonLocalPP<OHMMS_PRECISION> ecp(random_th);
@@ -484,7 +483,7 @@ int main(int argc, char **argv)
       // Compute NLPP energy using integral over spherical points
 
       ecp.randomize(rOnSphere); // pick random sphere
-      const DistanceTableData *d_ie = wavefunction->d_ie;
+      const DistanceTableData *d_ie = els.DistTables[wavefunction->get_ei_TableID()];
 
       Timers[Timer_ECP]->start();
       for (int iat = 0; iat < nions; ++iat)

src/Particle/DistanceTable.h

@@ -39,17 +39,6 @@ namespace qmcplusplus
  *DistanceTable
  * to generically control the crystalline structure.
  */
-// struct DistanceTable
-namespace DistanceTable
-{
-/// add a named DistanceTableData_t of Symmectric type
-DistanceTableData *add(ParticleSet &s,
-                       int dt_type); //, const char* aname = NULL);
-
-/// add a named DistanceTableData_t of Asymmectric type
-DistanceTableData *add(const ParticleSet &s, ParticleSet &t,
-                       int dt_type); //, const char* aname = NULL);
-}
 
 /// free function to create a distable table of s-s
 DistanceTableData *createDistanceTable(ParticleSet &s, int dt_type);

src/QMCWaveFunctions/Determinant.h

@@ -179,7 +179,7 @@ void checkDiff(const MT1 &a, const MT2 &b, const std::string &tag)
 
 struct DiracDeterminant : public WaveFunctionComponentBase
 {
-  DiracDeterminant(int nels, RandomGenerator<RealType> &RNG, int First=0)
+  DiracDeterminant(int nels, const RandomGenerator<RealType> &RNG, int First=0)
   : FirstIndex(First), myRandom(RNG)
   {
     psiMinv.resize(nels, nels);

src/QMCWaveFunctions/DeterminantRef.h

@@ -184,7 +184,7 @@ struct DiracDeterminantRef : public qmcplusplus::WaveFunctionComponentBase
 {
   using ParticleSet = qmcplusplus::ParticleSet;
 
-  DiracDeterminantRef(int nels, qmcplusplus::RandomGenerator<RealType> &RNG, int First=0)
+  DiracDeterminantRef(int nels, const qmcplusplus::RandomGenerator<RealType> &RNG, int First=0)
   : FirstIndex(First), myRandom(RNG)
   {
     psiMinv.resize(nels, nels);