adding qmcfinitesize tool

src/LongRange/LRHandlerBase.h

@@ -89,6 +89,19 @@ 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,
@@ -303,7 +316,7 @@ 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;
@@ -314,8 +327,8 @@ struct DummyLRHandler : public LRHandlerBase
   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/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)

src/QMCTools/QMCFiniteSize/FSUtilities.cpp

@@ -0,0 +1,48 @@
+#include "FSUtilities.h"
+#include <algorithm>
+
+namespace qmcplusplus
+{
+void get_gridinfo_from_posgrid(const std::vector<PosType>& posgridlist,
+                               const IndexType& axis,
+                               RealType& lx,
+                               RealType& rx,
+                               RealType& dx,
+                               IndexType& Nx)
+{
+  std::vector<RealType> kx;
+  kx.resize(posgridlist.size());
+
+  for (IndexType i = 0; i < posgridlist.size(); i++)
+    kx[i] = posgridlist[i][axis];
+
+  std::vector<RealType>::iterator it;
+
+  std::sort(kx.begin(), kx.end());
+
+  it = std::unique(kx.begin(), kx.end());
+
+  lx = *(kx.begin());
+  rx = *(it - 1);
+  Nx = it - kx.begin();
+  dx = (rx - lx) / RealType(Nx - 1);
+}
+
+void getStats(const std::vector<RealType>& vals, RealType& avg, RealType& err)
+{
+  avg = 0.0;
+  for (int i = 0; i < vals.size(); i++)
+  {
+    avg += vals[i];
+  }
+  avg /= vals.size();
+  err = 0.0;
+  for (int i = 0; i < vals.size(); i++)
+  {
+    err += (vals[i] - avg) * (vals[i] - avg);
+  }
+  err /= vals.size();
+  err = std::sqrt(err);
+}
+
+} // namespace qmcplusplus

src/QMCTools/QMCFiniteSize/FSUtilities.h

@@ -0,0 +1,23 @@
+#ifndef FS_UTILITIES_H
+#define FS_UTILITIES_H
+
+#include <vector>
+#include "Configuration.h"
+
+namespace qmcplusplus
+{
+typedef QMCTraits::PosType PosType;
+typedef QMCTraits::RealType RealType;
+typedef QMCTraits::IndexType IndexType;
+
+void get_gridinfo_from_posgrid(const std::vector<PosType>& posgridlist, //list of grid points
+                               const IndexType& axis,                   //the axis to get grid info.  0=x, 1=y,etc
+                               RealType& lx,                            //the lower bound of grid (aka "left").
+                               RealType& rx,                            //the upper bound (aka "right")
+                               RealType& dx,                            // the grid spacing
+                               IndexType& Nx);                          // the number of grid points
+
+void getStats(const std::vector<RealType>& vals, RealType& avg, RealType& err);
+
+} // namespace qmcplusplus
+#endif