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
@@ -34,6 +33,10 @@ SET(MOSRCS
   GamesFMOParser.cpp
   QPParser.cpp
   LCAOHDFParser.cpp
+  QMCFiniteSize/QMCFiniteSize.cpp
+  QMCFiniteSize/SkParserBase.cpp
+  QMCFiniteSize/SkParserASCII.cpp
+  QMCFiniteSize/SkParserScalarDat.cpp
 )
 
 # create libmocommon 
@@ -69,6 +72,12 @@ TARGET_LINK_LIBRARIES(convertpw4qmc PRIVATE qmcutil Math::FFTW3)
 INSTALL(TARGETS convertpw4qmc
         RUNTIME DESTINATION bin)
 
+ADD_EXECUTABLE(qmcfinitesize qmcfinitesize.cpp)
+TARGET_LINK_LIBRARIES(qmcfinitesize PRIVATE mocommon qmc qmcwfs)
+
+INSTALL(TARGETS qmcfinitesize
+        RUNTIME DESTINATION bin)
+
 #ppconvert
 if( BUILD_PPCONVERT )
   SUBDIRS(ppconvert)

src/QMCTools/QMCFiniteSize/CellParserBase.h

@@ -0,0 +1,30 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// 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.
+//
+// File developed by: Jordan E. Vincent, University of Illinois at Urbana-Champaign
+//                    Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
+//                    Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign
+//                    Miguel Morales, moralessilva2@llnl.gov, Lawrence Livermore National Laboratory
+//                    Anouar Benali, benali@anl.gov, Argonne National Laboratory
+//                    Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory
+//
+// File created by: Jordan E. Vincent, University of Illinois at Urbana-Champaign
+//////////////////////////////////////////////////////////////////////////////////////
+#ifndef QMCFINITESIZE_CELL_PARSER_H
+#define QMCFINITESIZE_CELL_PARSER_H
+using namespace qmcplusplus;
+
+class CellParserBase
+{
+public:
+  CellParserBase();
+  ~CellParserBase();
+
+  virtual bool put(char* fname);
+
+private:
+};
+#endif

src/QMCTools/QMCFiniteSize/GridUtilities.h

@@ -0,0 +1,40 @@
+#ifndef GRID_UTILITIES_H
+#define GRID_UTILITIES_H
+
+#include <vector>
+#include <algorithm>
+#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
+{
+  vector<RealType> kx;
+  kx.resize(posgridlist.size());
+
+  for (IndexType i = 0; i < posgridlist.size(); i++)
+    kx[i] = posgridlist[i][axis];
+
+  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);
+}
+
+} // namespace qmcplusplus
+#endif