add "reweight" in modpara.def

issp-center-dev · Nov 21, 2024 · 1681c8a · 1681c8a
1 parent d73d06b
commit 1681c8a
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Showing 4 changed files with 22 additions and 6 deletions.
diff --git a/src/mVMC/include/global.h b/src/mVMC/include/global.h
@@ -44,6 +44,7 @@ int NLanczosMode; /* mode of the single Lanczos step
 
 int NStoreO; /* choice of store O: 0-> normal other-> store  */
 int NSRCG; /* choice of solver for Sx=g: 0-> (Sca)LAPACK other-> CG  */
+int reweight; /* 1: reweight in vmccal.c, vmccal_fsz.c, other: no reweight, default 0   */
 
 int NDataIdxStart; /* starting value of the file index */
 int NDataQtySmp; /* the number of output files */

diff --git a/src/mVMC/readdef.c b/src/mVMC/readdef.c
@@ -664,6 +664,7 @@ int ReadDefFileNInt(char *xNameListFile, MPI_Comm comm) {
   MPI_Bcast(&FlagRBM, 1, MPI_INT, 0, comm);
   MPI_Bcast(&NStoreO, 1, MPI_INT, 0, comm); // for NStoreO
   MPI_Bcast(&NSRCG, 1, MPI_INT, 0, comm); // for NCG
+  MPI_Bcast(&reweight, 1, MPI_INT, 0, comm); // for reweight
   MPI_Bcast(&AllComplexFlag, 1, MPI_INT, 0, comm); // for Real
   MPI_Bcast(&iFlgOrbitalGeneral, 1, MPI_INT, 0, comm); // for fsz
   MPI_Bcast(bufDouble, nBufDouble, MPI_DOUBLE, 0, comm);
@@ -1820,6 +1821,7 @@ void SetDefaultValuesModPara(int *bufInt, double *bufDouble) {
   bufDouble[IdxSROptCGTol] = 1.0e-10;
   NStoreO = 1;
   NSRCG = 0;
+  reweight = 0;
 }
 
 int GetInfoFromModPara(int *bufInt, double *bufDouble) {
@@ -1933,6 +1935,8 @@ int GetInfoFromModPara(int *bufInt, double *bufDouble) {
               NStoreO = (int) dtmp;
             } else if (CheckWords(ctmp, "NSRCG") == 0) {
               NSRCG = (int) dtmp;
+            } else if (CheckWords(ctmp, "reweight") == 0) {
+              reweight = (int) dtmp;
 //RBM
             } else if (CheckWords(ctmp, "Nneuron") == 0) {
               bufInt[IdxNneuron] = (int) dtmp;

diff --git a/src/mVMC/vmccal.c b/src/mVMC/vmccal.c
@@ -82,7 +82,7 @@ void calculateQCACAQDC(double complex *qcacaq, const double complex *lslq, const
 void VMCMainCal(MPI_Comm comm) {
   int *eleIdx,*eleCfg,*eleNum,*eleProjCnt;
   double complex e,ip;
-  double w;
+  double x,w;
   double sqrtw;
   double complex we;
 
@@ -148,9 +148,14 @@ void VMCMainCal(MPI_Comm comm) {
 #ifdef _DEBUG_VMCCAL
     printf("  Debug: sample=%d: LogProjVal \n",sample);
 #endif
+    x = LogProjVal(eleProjCnt);
     /* calculate reweight */
-    //w = exp(2.0*(log(fabs(ip))+x) - logSqPfFullSlater[sample]);
-    w =1.0;
+    if (reweight==1){
+       w = exp(2.0*(log(fabs(ip))+x) - logSqPfFullSlater[sample]);
+    }else{
+       w =1.0;
+    }	    
+
 #ifdef _DEBUG_VMCCAL
     printf("  Debug: sample=%d: isfinite \n",sample);
 #endif

diff --git a/src/mVMC/vmccal_fsz.c b/src/mVMC/vmccal_fsz.c
@@ -36,7 +36,7 @@ along with this program. If not, see http://www.gnu.org/licenses/.
 void VMCMainCal_fsz(MPI_Comm comm) {
   int *eleIdx,*eleCfg,*eleNum,*eleProjCnt,*eleSpn; //fsz
   double complex e,ip;
-  double w;
+  double w,x;
   double sqrtw;
   double complex we;
   double Sz;
@@ -101,9 +101,15 @@ void VMCMainCal_fsz(MPI_Comm comm) {
 #ifdef _DEBUG_DETAIL
     printf("  Debug: sample=%d: LogProjVal \n",sample);
 #endif
-    //LogProjVal(eleProjCnt);
     /* calculate reweight */
-    w =1.0;
+    x = LogProjVal(eleProjCnt);
+    if (reweight==1){
+       w = exp(2.0*(log(fabs(ip))+x) - logSqPfFullSlater[sample]);
+    }else{
+       w =1.0;
+    }	    
+    //LogProjVal(eleProjCnt);
+    //w =1.0;
 #ifdef _DEBUG_DETAIL
     printf("  Debug: sample=%d: isfinite \n",sample);
 #endif