Merge branch 'develop' into release_v0.2

Author: mitsuaki1987

mVMCconfig.sh

@@ -39,8 +39,8 @@ EOF
 CC = mpifccpx
 F90 = mpifrtpx
 CFLAGS = -Kfast,parallel,ocl,openmp
-FFLAGS = -Kfast,parallel,ocl,openmp,ocl,auto -AT -Cpp -D FUJITSU
-LIBS = -SCALAPACK -SSL2BLAMP
+FFLAGS = -Kfast,parallel,ocl,openmp,auto -AT -Cpp -D FUJITSU
+LIBS = -Kfast,parallel,ocl,openmp -SCALAPACK -SSL2BLAMP
 SFMTFLAGS = -Kfast,ocl,nomemalias
 EOF
     elif [ ${1} = "intel-openmpi" ]; then

src/StdFace/StdFace_ModelUtil.c

@@ -817,6 +817,7 @@ void StdFace_PrintXSF(struct StdIntList *StdI) {
       fprintf(fp, "H %15.5f %15.5f %15.5f\n", vec[0], vec[1], vec[2]);
     }
   }
+  fflush(fp);
   fclose(fp);
 }/*void StdFace_PrintXSF*/
 /*
@@ -1018,6 +1019,7 @@ void StdFace_PrintGeometry(struct StdIntList *StdI) {
       }/*for (isite = 0; isite < StdI->NsiteUC; isite++)*/
     }/* for (iCell = 0; iCell < StdI->NCell; iCell++)*/
   }
+  fflush(fp);
   fclose(fp);
 
 }/*void StdFace_PrintGeometry()*/
@@ -1218,6 +1220,7 @@ void StdFace_Proj(struct StdIntList *StdI)
       }
     }
   }
+  fflush(fp);
   fclose(fp);
   fprintf(stdout, "    qptransidx.def is written.\n");
 

src/StdFace/StdFace_main.c

@@ -201,6 +201,7 @@ static void PrintCalcMod(struct StdIntList *StdI)
   fprintf(fp, "InitialVecType %3d\n", iInitialVecTpye);
   fprintf(fp, "InputEigenVec %3d\n", InputEigenVec);
   fprintf(fp, "OutputEigenVec %3d\n", OutputEigenVec);
+  fflush(fp);
   fclose(fp);
   fprintf(stdout, "     calcmod.def is written.\n\n");
 }/*static void PrintCalcMod*/
@@ -336,6 +337,7 @@ static void PrintExcitation(struct StdIntList *StdI) {
     }
     fprintf(stdout, "        pair.def is written.\n\n");
   }
+  fflush(fp);
   fclose(fp);
 
   free(fourier_r);
@@ -440,6 +442,7 @@ void PrintJastrow(struct StdIntList *StdI) {
     StdFace_exit(-1);
   }
 
+  fflush(fp);
   fclose(fp);
   fprintf(stdout, "    jastrowidx.def is written.\n");
 
@@ -475,6 +478,7 @@ void PrintOrb(struct StdIntList *StdI) {
   for (iOrb = 0; iOrb < StdI->NOrb; iOrb++)
     fprintf(fp, "%5d  %5d\n", iOrb, 1);
 
+  fflush(fp);
   fclose(fp);
   fprintf(stdout, "    orbitalidx.def is written.\n");
 
@@ -546,6 +550,7 @@ static void PrintGutzwiller(struct StdIntList *StdI)
     printf("\nSomething wrong. \n\n");
     StdFace_exit(-1);
   }
+  fflush(fp);
   fclose(fp);
   fprintf(stdout, "    gutzwilleridx.def is written.\n");
 
@@ -901,6 +906,7 @@ void PrintLocSpin(struct StdIntList *StdI) {
   for (isite = 0; isite < StdI->nsite; isite++)
     fprintf(fp, "%5d  %5d\n", isite, StdI->locspinflag[isite]);
 
+  fflush(fp);
   fclose(fp);
   fprintf(stdout, "    locspn.def is written.\n");
 }/*void PrintLocSpin*/
@@ -950,6 +956,7 @@ static void PrintTrans(struct StdIntList *StdI){
           creal(StdI->trans[ktrans]), cimag(StdI->trans[ktrans]));
     }
 
+    fflush(fp);
     fclose(fp);
     fprintf(stdout, "      trans.def is written.\n");
   }/*if (StdI->Ltrans == 1)*/
@@ -992,6 +999,7 @@ static void PrintNamelist(struct StdIntList *StdI){
   fprintf(                         fp, "        TransSym  qptransidx.def\n");
 #endif
 
+  fflush(fp);
   fclose(fp);
   fprintf(stdout, "    namelist.def is written.\n");
 }/*static void PrintNamelist*/
@@ -1062,6 +1070,7 @@ static void PrintModPara(struct StdIntList *StdI)
   fprintf(fp, "NStore         %d\n", StdI->NStore);
 #endif
 
+  fflush(fp);
   fclose(fp);
   fprintf(stdout, "     modpara.def is written.\n");
 }/*static void PrintModPara*/
@@ -1136,6 +1145,7 @@ static void Print1Green(struct StdIntList *StdI)
     fprintf(fp,   "%5d %5d %5d %5d\n",
       greenindx[igreen][0], greenindx[igreen][1], greenindx[igreen][2], greenindx[igreen][3]);
     }
+    fflush(fp);
     fclose(fp);
 
     fprintf(stdout, "    greenone.def is written.\n");
@@ -1261,6 +1271,7 @@ static void Print2Green(struct StdIntList *StdI) {
         greenindx[igreen][0], greenindx[igreen][1], greenindx[igreen][2], greenindx[igreen][3],
         greenindx[igreen][4], greenindx[igreen][5], greenindx[igreen][6], greenindx[igreen][7]);
     }
+    fflush(fp);
     fclose(fp);
 
     fprintf(stdout, "    greentwo.def is written.\n");
@@ -1482,6 +1493,7 @@ static void PrintInteractions(struct StdIntList *StdI)
         fprintf(fp, "%5d %25.15f\n",
           StdI->CintraIndx[kintr][0], StdI->Cintra[kintr]);
     }
+    fflush(fp);
     fclose(fp);
     fprintf(stdout, "    coulombintra.def is written.\n");
   }/*if (StdI->LCintra == 1)*/
@@ -1507,6 +1519,7 @@ static void PrintInteractions(struct StdIntList *StdI)
         fprintf(fp, "%5d %5d %25.15f\n",
           StdI->CinterIndx[kintr][0], StdI->CinterIndx[kintr][1], StdI->Cinter[kintr]);
     }
+    fflush(fp);
     fclose(fp);
     fprintf(stdout, "    coulombinter.def is written.\n");
   }/*if (StdI->LCinter == 1)*/
@@ -1532,6 +1545,7 @@ static void PrintInteractions(struct StdIntList *StdI)
         fprintf(fp, "%5d %5d %25.15f\n",
           StdI->HundIndx[kintr][0], StdI->HundIndx[kintr][1], StdI->Hund[kintr]);
     }
+    fflush(fp);
     fclose(fp);
     fprintf(stdout, "    hund.def is written.\n");
   }/*if (StdI->LHund == 1)*/
@@ -1557,6 +1571,7 @@ static void PrintInteractions(struct StdIntList *StdI)
         fprintf(fp, "%5d %5d %25.15f\n",
           StdI->ExIndx[kintr][0], StdI->ExIndx[kintr][1], StdI->Ex[kintr]);
     }
+    fflush(fp);
     fclose(fp);
     fprintf(stdout, "    exchange.def is written.\n");
   }
@@ -1582,6 +1597,7 @@ static void PrintInteractions(struct StdIntList *StdI)
         fprintf(fp, "%5d %5d %25.15f\n",
           StdI->PLIndx[kintr][0], StdI->PLIndx[kintr][1], StdI->PairLift[kintr]);
     }
+    fflush(fp);
     fclose(fp);
     fprintf(stdout, "    exchange.def is written.\n");
   }
@@ -1744,6 +1760,7 @@ static void PrintInteractions(struct StdIntList *StdI)
       }/*for (kintr = 0; kintr < StdI->nintr; kintr++)*/
     }/* if (StdI->lBoost == 0)*/
 
+    fflush(fp);
     fclose(fp);
     fprintf(stdout, "    interall.def is written.\n");
   }
@@ -2009,6 +2026,7 @@ void StdFace_main(char *fname  /**< [in] Input file name for the standard mode *
       StdFace_exit(-1);
     }
   }
+  fflush(fp);
   fclose(fp);
   /*
   Check the model

src/readdef.c

@@ -1272,8 +1272,8 @@ int GetFileName(
   if(fplist==NULL) return ReadDefFileError(cFileListNameFile);
 
   while(fgets(ctmp2, 256, fplist) != NULL){ 
-        memset(ctmpKW, '\0', strlen(ctmpKW));
-        memset(ctmpFileName, '\0', strlen(ctmpFileName));
+    //memset(ctmpKW, '\0', strlen(ctmpKW));
+    //memset(ctmpFileName, '\0', strlen(ctmpFileName));
         sscanf(ctmp2,"%s %s\n", ctmpKW, ctmpFileName);
 		if(strncmp(ctmpKW, "#", 1)==0 || *ctmp2=='\n' || (strcmp(ctmpKW, "")&&strcmp(ctmpFileName,""))==0)
         {