Merge pull request #52 from issp-center-dev/release

Release
issp-center-dev · Oct 25, 2018 · bdf7d22 · bdf7d22
2 parents 30d0791 + fbce5ab
commit bdf7d22
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Showing 11 changed files with 3,483 additions and 3,461 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -31,12 +31,10 @@ if(CMAKE_C_COMPILER_ID STREQUAL "Intel")
   else()
      set(OMP_FLAG_Intel "-qopenmp")
   endif()
-  add_definitions(-D_OPENMP)
   set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OMP_FLAG_Intel}")
 else()
   find_package(OpenMP)
   if(OPENMP_FOUND)
-    add_definitions(-D_OPENMP)
     set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
   endif(OPENMP_FOUND)
 endif()

diff --git a/src/CalcByLOBPCG.c b/src/CalcByLOBPCG.c
@@ -600,7 +600,11 @@ int LOBPCG_Main(
   /**@brief
   <li>Output resulting vectors for restart</li>
   */
-  if (X->Def.iReStart == RESTART_OUT || X->Def.iReStart == RESTART_INOUT) Output_restart(X, wxp[1]);
+  if (X->Def.iReStart == RESTART_OUT || X->Def.iReStart == RESTART_INOUT){
+      Output_restart(X, wxp[1]);
+      sprintf(sdt, "%s", cLogLanczos_EigenValueNotConverged);
+      return 1;
+  }
   /**@brief
   <li>Just Move wxp[1] into ::L_vec. The latter must be start from 0-index (the same as FullDiag)</li>
   </ul>
@@ -674,9 +678,11 @@ int CalcByLOBPCG(
       exitMPI(-1);
     }
 
-    if (LOBPCG_Main(&(X->Bind)) != 0) {
+    int iret = LOBPCG_Main(&(X->Bind));
+    if (iret != 0) {
       fprintf(stdoutMPI, "  LOBPCG is not converged in this process.\n");
-      return(FALSE);
+      if(iret ==1) return (TRUE);
+      else return(FALSE);
     }
   }/*if (X->Bind.Def.iInputEigenVec == FALSE)*/
   else {// X->Bind.Def.iInputEigenVec=true :input v1:

diff --git a/src/CalcByLanczos.c b/src/CalcByLanczos.c
@@ -94,7 +94,8 @@ int CalcByLanczos(
     int iret=0;
     iret=Lanczos_EigenValue(&(X->Bind));
     StopTimer(4100);
-    if(iret != 0) return(FALSE);
+    if(iret == 1) return(TRUE);//restart mode.
+    else if(iret != 0) return(FALSE);
 
     if(X->Bind.Def.iCalcEigenVec==CALCVEC_NOT){
        fprintf(stdoutMPI, "  Lanczos EigenValue = %.10lf \n ",X->Bind.Phys.Target_energy);

diff --git a/src/HPhiMain.c b/src/HPhiMain.c
@@ -181,9 +181,8 @@ int main(int argc, char* argv[]){
 
   stdoutMPI = stdout;
   if(JudgeDefType(argc, argv, &mode)!=0){
-    FinalizeMPI();
-    return 0;
-  }  
+      exitMPI(-1);
+  }
 
   if (mode == STANDARD_DRY_MODE) {
     myrank = 0;
@@ -222,16 +221,14 @@ int main(int argc, char* argv[]){
   setmem_HEAD(&X.Bind);
   if(ReadDefFileNInt(cFileListName, &(X.Bind.Def), &(X.Bind.Boost))!=0){
     fprintf(stdoutMPI, "%s", cErrDefFile);
-    FinalizeMPI();
-    return -1;
+    exitMPI(-1);
   }
 
   if (X.Bind.Def.nvec < X.Bind.Def.k_exct){
     fprintf(stdoutMPI, "%s", cErrnvec);
     fprintf(stdoutMPI, cErrnvecShow, X.Bind.Def.nvec, X.Bind.Def.k_exct);
-    FinalizeMPI();
-    return -1;
-  }	  
+    exitMPI(-1);
+  }
   fprintf(stdoutMPI, "%s", cProFinishDefFiles);
 
   /*ALLOCATE-------------------------------------------*/
@@ -242,8 +239,7 @@ int main(int argc, char* argv[]){
   TimeKeeper(&(X.Bind), cFileNameTimeKeep, cReadDefStart, "w");
   if(ReadDefFileIdxPara(&(X.Bind.Def), &(X.Bind.Boost))!=0){
     fprintf(stdoutMPI, "%s", cErrIndices);
-    FinalizeMPI();
-    return -1;
+    exitMPI(-1);
   }
   TimeKeeper(&(X.Bind), cFileNameTimeKeep, cReadDefFinish, "a");
   fprintf(stdoutMPI, "%s", cProFinishDefCheck);
@@ -260,8 +256,7 @@ int main(int argc, char* argv[]){
   if(X.Bind.Def.iFlgCalcSpec == CALCSPEC_NOT) {
 
     if(check(&(X.Bind))==MPIFALSE){
-      FinalizeMPI();
-      return -1;
+     exitMPI(-1);
     }
 
     /*LARGE VECTORS ARE ALLOCATED*/
@@ -278,8 +273,7 @@ int main(int argc, char* argv[]){
     StopTimer(1000);
     if(X.Bind.Def.WRITE==1){
       output_list(&(X.Bind));
-      FinalizeMPI();
-      return 0;
+      exitMPI(-2);
     }
     StartTimer(2000);
     diagonalcalc(&(X.Bind));
@@ -289,17 +283,15 @@ int main(int argc, char* argv[]){
     case Lanczos:
       StartTimer(4000);
       if (CalcByLanczos(&X) != TRUE) {
-        FinalizeMPI();
         StopTimer(4000);
-        return 0;
+        exitMPI(-3);
       }
       StopTimer(4000);
       break;
 
     case CG:
       if (CalcByLOBPCG(&X) != TRUE) {
-        FinalizeMPI();
-        return 0;
+          exitMPI(-3);
       }
       break;
 
@@ -318,31 +310,28 @@ int main(int argc, char* argv[]){
       case TPQCalc:
         StartTimer(3000);        
         if (CalcByTPQ(NumAve, X.Bind.Def.Param.ExpecInterval, &X) != TRUE) {
-          FinalizeMPI();
           StopTimer(3000);
-          return 0;
+          exitMPI(-3);
         }
         StopTimer(3000);
       break;
 
       case TimeEvolution:
         if(CalcByTEM(X.Bind.Def.Param.ExpecInterval, &X)!=0){
-          FinalizeMPI();
-          return 0;
+            exitMPI(-3);
         }
+      break;
 
     default:
-      FinalizeMPI();
       StopTimer(0);
-      return 0;
+      exitMPI(-3);
     }
   }
   else{
     StartTimer(6000);
     if (CalcSpectrum(&X) != TRUE) {
-      FinalizeMPI();
       StopTimer(6000);
-      return 0;
+      exitMPI(-3);
     }
     StopTimer(6000);
   }

diff --git a/src/Lanczos_EigenValue.c b/src/Lanczos_EigenValue.c
@@ -290,7 +290,9 @@ int Lanczos_EigenValue(struct BindStruct *X) {
       OutputTMComponents(X, alpha, beta, dnorm, stp - 1);
       OutputLanczosVector(X, v0, v1, stp - 1);
     }
-    //return 0;
+      sprintf(sdt, "%s", cLogLanczos_EigenValueNotConverged);
+      fprintf(stdoutMPI, "  Lanczos Eigenvalue is not converged in this process.\n");
+      return 1;
   }
 
   sprintf(sdt, cFileNameTimeKeep, X->Def.CDataFileHead);

diff --git a/src/include/version_patch.h b/src/include/version_patch.h
@@ -1 +1 @@
-0
+2
diff --git a/src/mltplyMPISpin.c b/src/mltplyMPISpin.c
@@ -404,7 +404,7 @@ void GC_child_general_int_GeneralSpin_MPIdouble(
   }
   else if (X->Def.InterAll_OffDiagonal[i_int][1] != X->Def.InterAll_OffDiagonal[i_int][3] &&
            X->Def.InterAll_OffDiagonal[i_int][5] == X->Def.InterAll_OffDiagonal[i_int][7]) {
-    dam_pr = X_GC_child_CisAitCjuAju_GeneralSpin_MPIsingle(
+    dam_pr = X_GC_child_CisAitCjuAju_GeneralSpin_MPIdouble(
       X->Def.InterAll_OffDiagonal[i_int][0], X->Def.InterAll_OffDiagonal[i_int][1],
       X->Def.InterAll_OffDiagonal[i_int][3], X->Def.InterAll_OffDiagonal[i_int][4],
       X->Def.InterAll_OffDiagonal[i_int][5], X->Def.ParaInterAll_OffDiagonal[i_int], X, tmp_v0, tmp_v1);

diff --git a/src/mltplyMPISpinCore.c b/src/mltplyMPISpinCore.c
@@ -842,30 +842,23 @@ double complex X_GC_child_CisAisCjuAjv_GeneralSpin_MPIdouble(
     return 0.0;
   }
 
-  if (GetOffCompGeneralSpin((unsigned long int) myrank, org_isite3 + 1, org_ispin4, org_ispin3,
-    &off, X->Def.SiteToBit, X->Def.Tpow) == TRUE) {
-    if (BitCheckGeneral(off, org_isite1 + 1, org_ispin1, X->Def.SiteToBit, X->Def.Tpow) == TRUE) {
-      tmp_V = tmp_J;
-    }
-    else {
-      ihermite = FALSE;
-    }
-  }
+  if (BitCheckGeneral(myrank, org_isite1 + 1, org_ispin1, X->Def.SiteToBit, X->Def.Tpow) == TRUE
+    && GetOffCompGeneralSpin((unsigned long int) myrank, org_isite3 + 1, org_ispin3, org_ispin4,
+      &off, X->Def.SiteToBit, X->Def.Tpow) == TRUE)
+    tmp_V = tmp_J;
   else {
-    ihermite = FALSE;
-  }
-
-  if (ihermite == FALSE) {
-    if (BitCheckGeneral((unsigned long int) myrank, org_isite1 + 1, org_ispin1, X->Def.SiteToBit, X->Def.Tpow) ==
-      TRUE &&
-      GetOffCompGeneralSpin((unsigned long int) myrank, org_isite3 + 1, org_ispin3, org_ispin4, &off,
-        X->Def.SiteToBit, X->Def.Tpow) == TRUE) {
-      tmp_V = conj(tmp_J);
-      if (X->Large.mode == M_CORR || X->Large.mode == M_CALCSPEC) tmp_V = 0.0;
-    }
-    else {
-      return 0.0;
-    }
+    if (GetOffCompGeneralSpin((unsigned long int) myrank, org_isite3 + 1, org_ispin4, org_ispin3,
+      &off, X->Def.SiteToBit, X->Def.Tpow) == TRUE)
+    {
+      if (BitCheckGeneral((unsigned long int)off, org_isite1 + 1, org_ispin1, X->Def.SiteToBit,
+        X->Def.Tpow) == TRUE)
+      {
+        tmp_V = conj(tmp_J);
+        if(X->Large.mode == M_CORR || X->Large.mode == M_CALCSPEC) tmp_V = 0.0;
+      }/*BitCheckGeneral(off, org_isite1 + 1, org_ispin1)*/
+      else return 0.0;
+    }/*GetOffCompGeneralSpin(myrank, org_isite3 + 1, org_ispin4, org_ispin3, &off)*/
+    else return 0.0;
   }
   origin = (int)off;
   ierr = MPI_Sendrecv(tmp_v1, X->Check.idim_max + 1, MPI_DOUBLE_COMPLEX, origin, 0,
@@ -924,16 +917,19 @@ double complex X_GC_child_CisAitCjuAju_GeneralSpin_MPIdouble(
     return 0.0;
   }
 
-  if (BitCheckGeneral((unsigned long int) myrank, org_isite3 + 1, org_ispin3, X->Def.SiteToBit, X->Def.Tpow) == TRUE
-    && GetOffCompGeneralSpin((unsigned long int) myrank, org_isite1 + 1, org_ispin2, org_ispin1,
-      &off, X->Def.SiteToBit, X->Def.Tpow) == TRUE) {
-    tmp_V = tmp_J;
+  if (BitCheckGeneral(myrank, org_isite3 + 1, org_ispin3, X->Def.SiteToBit, X->Def.Tpow) == TRUE
+    && GetOffCompGeneralSpin((unsigned long int) myrank, org_isite1 + 1, org_ispin2, org_ispin1, &off,
+      X->Def.SiteToBit, X->Def.Tpow) == TRUE)
+  {
+    tmp_V = conj(tmp_J);
+    if (X->Large.mode == M_CORR || X->Large.mode == M_CALCSPEC) tmp_V = 0.0;
   }
-  else if (GetOffCompGeneralSpin((unsigned long int) myrank, org_isite1 + 1, org_ispin1, org_ispin2, &off,
-                                   X->Def.SiteToBit, X->Def.Tpow) == TRUE) {
-    if (BitCheckGeneral(off, org_isite3 + 1, org_ispin3, X->Def.SiteToBit, X->Def.Tpow) == TRUE) {
-      tmp_V = conj(tmp_J);
-      if (X->Large.mode == M_CORR || X->Large.mode == M_CALCSPEC) tmp_V = 0.0;
+  else if (GetOffCompGeneralSpin((unsigned long int) myrank, org_isite1 + 1, org_ispin1, org_ispin2,
+    &off, X->Def.SiteToBit, X->Def.Tpow) == TRUE)
+  {
+    if (BitCheckGeneral((unsigned long int)off, org_isite3 + 1, org_ispin3,
+      X->Def.SiteToBit, X->Def.Tpow) == TRUE) {
+      tmp_V = tmp_J;
     }
     else return 0.0;
   }
@@ -1482,6 +1478,13 @@ shared (tmp_v0, tmp_v1, v1buf)
           tmp_v0[off + 1] += dmv;
           dam_pr += conj(tmp_v1[off + 1]) * dmv;
         }
+        else if (GetOffCompGeneralSpin(j - 1, isite, FinSpin, IniSpin, &off,
+          X->Def.SiteToBit, X->Def.Tpow) == TRUE)
+        {
+          dmv = tmp_v1[j] * conj(tmp_V);
+          tmp_v0[off + 1] += dmv;
+          dam_pr += conj(tmp_v1[off + 1]) * dmv;
+        }
       }/*for (j = 1; j <= X->Check.idim_max; j++)*/
     }
     else {

diff --git a/src/phys.c b/src/phys.c
@@ -77,12 +77,19 @@ void phys(struct BindStruct *X, //!<[inout]
 	  v0[j + 1] = 0.0;
 	}
       }
-    } else{
-      if(myrank == 0){
-	for (j = 0; j < i_max; j++) {
-	  v0[j + 1] = L_vec[i][j];
-	}
-      }
+    } else {
+        if (X->Def.iCalcType == FullDiag) {
+            if (myrank == 0) {
+                for (j = 0; j < i_max; j++) {
+                    v0[j + 1] = L_vec[i][j];
+                }
+            }
+        } else {
+            for (j = 0; j < i_max; j++) {
+                v0[j + 1] = L_vec[i][j];
+            }
+
+        }
     }
 #else
     for (j = 0; j < i_max; j++) {

diff --git a/src/sz.c b/src/sz.c
@@ -686,7 +686,7 @@ int sz
           list_jb[ib]=jb;
           i2Sz=0;
           for(j=1;j<=(N-irghtsite); j++){
-            i2Sz += GetLocal2Sz(j,ib, X->Def.SiteToBit, X->Def.Tpow);
+            i2Sz += GetLocal2Sz(j+irghtsite,ib*ihfbit, X->Def.SiteToBit, X->Def.Tpow);
           }
           list_2_2_Sz[ib]=i2Sz;
           if((X->Def.Total2Sz- i2Sz +(int)Max2Sz)>=0 && (X->Def.Total2Sz- i2Sz) <= (int)Max2Sz){