fixed inconsistency in the spatial NPDM binary file format.

Author: naokin

makefile

@@ -9,7 +9,7 @@
 BOOSTINCLUDE = /opt/local/include
 
 #specify boost and lapack-blas library locations
-BOOSTLIB = -L/opt/local/lib  -lboost_system-mt -lboost_filesystem-mt -lboost_serialization-mt
+BOOSTLIB = -L/opt/local/lib  -lboost_system -lboost_filesystem -lboost_serialization
 #BOOSTLIB = -lboost_serialization -lboost_system -lboost_filesystem
 LAPACKBLAS =    /usr/lib/liblapack.dylib /usr/lib/libblas.dylib
 
@@ -24,7 +24,7 @@ USE_MPI = no
 USE_MKL = no
 
 # change to icpc for Intel
-CXX =  clang++
+CXX =  icpc
 MPICXX = mpiicpc
 export CXX
 export MPICXX
@@ -43,13 +43,13 @@ MOLCAS = no
 OPENMP = no
 
 ifeq ($(USE_MKL), yes)
-MKLLIB = /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64
+MKLLIB = /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64
 ifeq ($(OPENMP), yes)
 LAPACKBLAS = -L${MKLLIB} -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
 else
 LAPACKBLAS = -L${MKLLIB} -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
 endif
-MKLFLAGS = /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/include
+MKLFLAGS = /opt/intel/compilers_and_libraries/linux/mkl/include
 MKLOPT = -D_HAS_INTEL_MKL
 else
 MKLFLAGS = .
@@ -83,6 +83,10 @@ ifeq ($(MOLPRO), yes)
    MOLPRO_BLOCK= -DMOLPRO
 endif
 
+ifeq ($(MOLCAS), yes)
+   MOLCAS_BLOCK= -DMOLCAS
+endif
+
 FLAGS =  -I${MKLFLAGS} -I$(INCLUDE1) -I$(INCLUDE2) -I$(NEWMATINCLUDE) -I$(BOOSTINCLUDE) \
          -I$(HOME)/modules/generate_blocks/ -I$(HOME)/modules/onepdm -I$(HOME)/modules/twopdm/ \
          -I$(HOME)/modules/npdm -I$(HOME)/modules/two_index_ops -I$(HOME)/modules/three_index_ops -I$(HOME)/modules/four_index_ops -std=c++0x \
@@ -133,7 +137,7 @@ ifeq ($(USE_MPI), yes)
 endif
 
 
-OPT	+= $(OPENMP_FLAGS) -DBLAS -DUSELAPACK $(MPI_OPT) $(I8) $(B56) $(MOLPRO_BLOCK)  -DFAST_MTP -D_HAS_CBLAS -D_HAS_INTEL_MKL ${MKLOPT} ${UNITTEST} -fPIC
+OPT	+= $(OPENMP_FLAGS) -DBLAS -DUSELAPACK $(MPI_OPT) $(I8) $(B56) $(MOLPRO_BLOCK) $(MOLCAS_BLOCK) -DFAST_MTP -D_HAS_CBLAS -D_HAS_INTEL_MKL ${MKLOPT} ${UNITTEST} -fPIC
 
 SRC_genetic = genetic/CrossOver.C genetic/Evaluate.C genetic/GAInput.C genetic/GAOptimize.C genetic/Generation.C genetic/Mutation.C genetic/RandomGenerator.C genetic/ReadIntegral.C
 

modules/npdm/onepdm_container.C

@@ -121,10 +121,16 @@ void Onepdm_container::save_spatial_npdm_binary(const int &i, const int &j)
   {
     char file[5000];
     sprintf (file, "%s%s%d.%d%s", dmrginp.save_prefix().c_str(),"/spatial_onepdm.", i, j,".bin");
+#ifndef MOLCAS
     std::ofstream ofs(file, std::ios::binary);
     boost::archive::binary_oarchive save(ofs);
     save << spatial_onepdm;
     ofs.close();
+#else
+    FILE* f = fopen(file,"wb");
+    fwrite(spatial_onepdm.data(),sizeof(double),spatial_onepdm.size(),f);
+    fclose(f);
+#endif
   }
 }
 

modules/npdm/threepdm_container.C

@@ -328,10 +328,16 @@ void Threepdm_container::save_spatial_npdm_binary(const int &i, const int &j)
     {
       char file[5000];
       sprintf (file, "%s%s%d.%d%s", dmrginp.save_prefix().c_str(),"/spatial_threepdm.",i,j,".bin");
+#ifndef MOLCAS
       std::ofstream ofs(file, std::ios::binary);
       boost::archive::binary_oarchive save(ofs);
       save << spatial_threepdm;
       ofs.close();
+#else
+      FILE* f = fopen(file,"wb");
+      fwrite(spatial_threepdm.data(),sizeof(double),spatial_threepdm.size(),f);
+      fclose(f);
+#endif
     }
   }
   /*

modules/npdm/twopdm_container.C

@@ -134,10 +134,16 @@ void Twopdm_container::save_spatial_npdm_binary(const int &i, const int &j)
   {
     char file[5000];
     sprintf (file, "%s%s%d.%d%s", dmrginp.save_prefix().c_str(),"/spatial_twopdm.", i, j,".bin");
+#ifndef MOLCAS
     std::ofstream ofs(file, std::ios::binary);
     boost::archive::binary_oarchive save(ofs);
     save << spatial_twopdm;
     ofs.close();
+#else
+    FILE* f = fopen(file,"wb");
+    fwrite(spatial_twopdm.data(),sizeof(double),spatial_twopdm.size(),f);
+    fclose(f);
+#endif
   }
 }
 

molcas/block_calldmrg.C

@@ -176,9 +176,11 @@ void block_calldmrg (
     switch (N_pdm) {
       case 1:
         fcon << "onepdm" << endl;
+        fcon << "new_npdm_code" << endl;
         break;
       case 2:
         fcon << "twopdm" << endl;
+        fcon << "new_npdm_code" << endl;
         break;
       case 3:
         fcon << "threepdm" << endl;

molcas/sortNpdm.C

@@ -12,7 +12,7 @@ void sort1pdm (FORTINT N_act, FORTINT iRoot, FORTINT jRoot)
   if(mpigetrank() == 0) {
 
     std::ostringstream ifname;
-    ifname << "./node0/spatial_binary_onepdm." << iRoot << "." << jRoot << ".bin";
+    ifname << "./node0/spatial_onepdm." << iRoot << "." << jRoot << ".bin";
 
     std::ostringstream ofname;
     ofname << "./SORTED1PDM." << iRoot << "." << jRoot << ".0";
@@ -30,9 +30,9 @@ void sort1pdm (FORTINT N_act, FORTINT iRoot, FORTINT jRoot)
     // sort <i,j> (in row-major) to G(i,j) (in col-major)
     // i.e. G(i,j) = <i,j>
 
-    int Ndum;
-    fread(&Ndum,sizeof(int),1,ifp);
-    assert(Ndum == N_act);
+//  int Ndum;
+//  fread(&Ndum,sizeof(int),1,ifp);
+//  assert(Ndum == N_act);
 
     double *xbuf = new double[N2];
     fread(xbuf,sizeof(double),N2,ifp);
@@ -62,7 +62,7 @@ void sort2pdm (FORTINT N_act, FORTINT iRoot, FORTINT jRoot)
   if(mpigetrank() == 0) {
 
     std::ostringstream ifname;
-    ifname << "./node0/spatial_binary_twopdm." << iRoot << "." << jRoot << ".bin";
+    ifname << "./node0/spatial_twopdm." << iRoot << "." << jRoot << ".bin";
 
     std::ostringstream ofname;
     ofname << "./SORTED2PDM." << iRoot << "." << jRoot << ".0";
@@ -82,9 +82,9 @@ void sort2pdm (FORTINT N_act, FORTINT iRoot, FORTINT jRoot)
     // sort <i,j,k,l> (in row-major) to G(i,l,j,k) (in col-major)
     // i.e. G(i,j,k,l) = <i,k,l,j>
 
-    int Ndum;
-    fread(&Ndum,sizeof(int),1,ifp);
-    assert(Ndum == N_act);
+//  int Ndum;
+//  fread(&Ndum,sizeof(int),1,ifp);
+//  assert(Ndum == N_act);
 
     double *xbuf = new double[N4];
     fread(xbuf,sizeof(double),N4,ifp);