cherry-pick b4a27883 for Molcas: fixed inconsistency in the spatial N…

…PDM binary file format.
sanshar · Oct 22, 2019 · a01dab6 · a01dab6
1 parent 153bd69
commit a01dab6
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Showing 6 changed files with 33 additions and 9 deletions.
diff --git a/Makefile b/Makefile
@@ -104,6 +104,10 @@ ifeq ($(MOLPRO), yes)
 
 endif
 
+ifeq ($(MOLCAS), yes)
+	MOLCAS_BLOCK= -DMOLCAS
+endif
+
 FLAGS =  -I${MKLFLAGS} -I$(INCLUDE1) -I$(INCLUDE2) -I$(NEWMATINCLUDE) -I$(BOOSTINCLUDE) -I$(MOLPROINCLUDE) \
          -I$(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 \
@@ -162,7 +166,7 @@ ifeq ($(USE_MPI), yes)
 endif
 
 
-OPT	+= $(OPENMP_FLAGS) -DBLAS -DUSELAPACK $(MPI_OPT) $(I8) $(B56) $(MOLPRO_BLOCK)  -DFAST_MTP -D_HAS_CBLAS  ${MKLOPT} ${UNITTEST} 
+OPT	+= $(OPENMP_FLAGS) -DBLAS -DUSELAPACK $(MPI_OPT) $(I8) $(B56) $(MOLPRO_BLOCK) $(MOLCAS_BLOCK)  -DFAST_MTP -D_HAS_CBLAS  ${MKLOPT} ${UNITTEST}
 
 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
 

diff --git a/modules/npdm/onepdm_container.C b/modules/npdm/onepdm_container.C
@@ -122,10 +122,16 @@ 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
   }
 }
 

diff --git a/modules/npdm/threepdm_container.C b/modules/npdm/threepdm_container.C
@@ -338,10 +338,16 @@ 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);
       ofs.write( (char*)(spatial_threepdm.data), sizeof(double)*spatial_threepdm.get_size());
       ofs.close();
+#else
+      FILE* f = fopen(file,"wb");
+      fwrite(spatial_threepdm.data(),sizeof(double),spatial_threepdm.size(),f);
+      fclose(f);
+#endif
     }
   }
   else{

diff --git a/modules/npdm/twopdm_container.C b/modules/npdm/twopdm_container.C
@@ -135,10 +135,16 @@ 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
   }
 }
 

diff --git a/molcas/block_calldmrg.C b/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;

diff --git a/molcas/sortNpdm.C b/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);