Merge pull request #65 from issp-center-dev/revert-10-lanczos-fix-rebase

Revert "Rebased "Separating Direct and Indirect Measurement of Two Body Green Function""

src/mVMC/average.c

@@ -230,7 +230,7 @@ void WeightAverageGreenFunc(MPI_Comm comm) {
     }
     if(NLanczosMode>1){
       /* QCisAjsQ and QCisAjsCktAltQ */
-      n = NLSHam*NLSHam*NCisAjs + NLSHam*NLSHam*(NCisAjsCktAltDC+NCisAjsCktAlt);
+      n = NLSHam*NLSHam*NCisAjs + NLSHam*NLSHam*NCisAjsCktAltDC;
       if(AllComplexFlag==0){
         vec_real=QCisAjsQ_real;
         weightAverageReduce_real(n,vec_real,comm);

src/mVMC/calgrn.c

@@ -81,7 +81,7 @@ void CalculateGreenFunc(const double w, const double complex ip, int *eleIdx, in
 
       tmp = GreenFunc2(ri,rj,rk,rl,s,t,ip,myEleIdx,eleCfg,myEleNum,eleProjCnt,
                        myProjCntNew,myBuffer);
-      LocalCisAjsCktAltDC[idx] = tmp;
+      PhysCisAjsCktAltDC[idx] += w*tmp;
     }
 
     #pragma omp master
@@ -92,11 +92,6 @@ void CalculateGreenFunc(const double w, const double complex ip, int *eleIdx, in
       PhysCisAjs[idx] += w*LocalCisAjs[idx];
     }
 
-    #pragma omp for private(idx) nowait
-    for (idx=0;idx<NCisAjsCktAltDC;idx++) {
-      PhysCisAjsCktAltDC[idx] += w*LocalCisAjsCktAltDC[idx];
-    }
-
     #pragma omp master
     {StopTimer(52);StartTimer(53);}
 

src/mVMC/include/global.h

@@ -142,9 +142,10 @@ double *ParaQPOptTrans;
 
 /* for Green functions */
 int NCisAjs,         **CisAjsIdx;         /* [NCisAjs][3] */
-int NCisAjsCktAlt,   **CisAjsCktAltIdx;   /* [NCisAjsCktAlt][2] */
+int NCisAjsCktAlt,   **CisAjsCktAltIdx;   /* [NCisAjsCktAlt][8] */
 int NCisAjsCktAltDC, **CisAjsCktAltDCIdx; /* [NCisAjsCktAltDC][6] */
-int **iOneBodyGIdx; /* For GF2 indirect measurement */
+int NCisAjsLz, **CisAjsLzIdx, **iOneBodyGIdx; /* For Lanczos method only for rank 0*/
+int NCisAjsCktAltLz, **CisAjsCktAltLzIdx;
 
 /* Optimization flag */
 int *OptFlag; /* [NPara]  1: optimized, 0 or 2: fixed */
@@ -268,7 +269,6 @@ double complex *PhysCisAjs; /* [NCisAjs] */
 double complex *PhysCisAjsCktAlt; /* [NCisAjsCktAlt] */
 double complex *PhysCisAjsCktAltDC; /* [NCisAjsCktAltDC] */
 double complex *LocalCisAjs; /* [NCisAjs] */
-double complex *LocalCisAjsCktAltDC; /* [NCisAjsCktAltDC] */
 
 double complex Sztot,Sztot2; /* <Sz>,<Sz^2> */
 
@@ -286,13 +286,10 @@ double *LSLQ_real; /* [NLSHam][NLSHam]*/                      //TBC
 
 double complex *QCisAjsQ; /* QCisAjsQ[NLSHam][NLSHam][NCisAjs]*/ //TBC
 double complex *QCisAjsCktAltQ; /* QCisAjsCktAltQ[NLSHam][NLSHam][NCisAjsCktAlt]*/ //TBC
-double complex *QCisAjsCktAltQDC; /* QCisAjsCktAltQ[NLSHam][NLSHam][NCisAjsCktAlt] 
-                                     DC Lanczos Calculation */
 double complex *LSLCisAjs; /* [NLSHam][NCisAjs]*/                //TBC
 
 double *QCisAjsQ_real; /* QCisAjsQ[NLSHam][NLSHam][NCisAjs]*/ //TBC
 double *QCisAjsCktAltQ_real; /* QCisAjsCktAltQ[NLSHam][NLSHam][NCisAjsCktAlt]*/ //TBC
-double *QCisAjsCktAltQDC_real; /* QCisAjsCktAltQ[NLSHam][NLSHam][NCisAjsCktAlt]*/
 double *LSLCisAjs_real; /* [NLSHam][NCisAjs]*/                //TBC
 
 /***** Output File *****/
@@ -308,10 +305,8 @@ FILE *FileLS;
 FILE *FileLSQQQQ;
 FILE *FileLSQCisAjsQ;
 FILE *FileLSQCisAjsCktAltQ;
-FILE *FileLSQCisAjsCktAltQ;
 FILE *FileLSCisAjs;
 FILE *FileLSCisAjsCktAlt;
-FILE *FileLSCisAjsCktAltDC;
 
 
 /* FILE *FileTimerList; */

src/mVMC/include/physcal_lanczos.h

@@ -7,48 +7,42 @@ int PhysCalLanczos_real(
  double *_QQQQ_real,
  double *_QCisAjsQ_real,
  double *_QCisAjsCktAltQ_real,
- double *_QCisAjsCktAltQDC_real,
  const int _nLSHam,
  const int _Ns,
  const int _nCisAjs,
  const int _nCisAjsLz,
  int **_iOneBodyGIdx,
  int **_CisAjsLzIdx,
  const int _nCisAjsCktAlt,
- const int _nCisAjsCktAltDC,
- int **_CisAjsCktAltDC,
+ int **_CisAjsCktAlt,
  const int _NLanczosmode,
  FILE *_FileLS,
  FILE *_FileLSQQQQ,
  FILE *_FileLSQCisAjsQ,
  FILE *_FileLSQCisAjsCktAltQ,
  FILE *_FileLSCisAjs,
- FILE *_FileLSCisAjsCktAlt,
- FILE *_FileLSCisAjsCktAltDC
+ FILE *_FileLSCisAjsCktAlt
 );
 
 int PhysCalLanczos_fcmp(
  double complex* _QQQQ,
  double complex* _QCisAjsQ,
  double complex* _QCisAjsCktAltQ,
- double complex* _QCisAjsCktAltQDC,
  const int _nLSHam,
  const int _Ns,
  const int _nCisAjs,
  const int _nCisAjsLz,
  int **_iOneBodyGIdx,
  int **_CisAjsLzIdx,
  const int _nCisAjsCktAlt,
- const int _nCisAjsCktAltDC,
- int **_CisAjsCktAltDC,
+ int **_CisAjsCktAlt,
  const int _NLanczosmode,
  FILE *_FileLS,
  FILE *_FileLSQQQQ,
  FILE *_FileLSQCisAjsQ,
  FILE *_FileLSQCisAjsCktAltQ,
  FILE *_FileLSCisAjs,
- FILE *_FileLSCisAjsCktAlt,
- FILE *_FileLSCisAjsCktAltDC
+ FILE *_FileLSCisAjsCktAlt
 );
 #endif
 

src/mVMC/initfile.c

@@ -126,15 +126,9 @@ void InitFilePhysCal(int i, int rank) {
               CDataFileHead, idx);
       FileLSCisAjs = fopen(fileName, "w");
 
-      // CACA
-      sprintf(fileName, "%s_ls_cisajscktaltex_%03d.dat",
-              CDataFileHead, idx);
-      FileLSCisAjsCktAlt = fopen(fileName, "w");
-
-      // CACADC
       sprintf(fileName, "%s_ls_cisajscktalt_%03d.dat",
               CDataFileHead, idx);
-      FileLSCisAjsCktAltDC = fopen(fileName, "w");
+      FileLSCisAjsCktAlt = fopen(fileName, "w");
     }
   }
 
@@ -182,7 +176,6 @@ void CloseFilePhysCal(int rank) {
 #endif
       fclose(FileLSCisAjs);
       fclose(FileLSCisAjsCktAlt);
-      fclose(FileLSCisAjsCktAltDC);
     }
   }
 

src/mVMC/physcal_lanczos.c

@@ -29,24 +29,21 @@ int PhysCalLanczos_real
  double *_QQQQ_real,
  double *_QCisAjsQ_real,
  double *_QCisAjsCktAltQ_real,
- double *_QCisAjsCktAltQDC_real,
  const int _nLSHam,
  const int _Ns,
  const int _nCisAjs,
  const int _nCisAjsLz,
  int **_iOneBodyGIdx,
  int **_CisAjsLzIdx,
  const int _nCisAjsCktAlt,
- const int _nCisAjsCktAltDC,
- int **_CisAjsCktAltDC,
+ int **_CisAjsCktAlt,
  const int _NLanczosmode,
  FILE *_FileLS,
  FILE *_FileLSQQQQ,
  FILE *_FileLSQCisAjsQ,
  FILE *_FileLSQCisAjsCktAltQ,
  FILE *_FileLSCisAjs,
- FILE *_FileLSCisAjsCktAlt,
- FILE *_FileLSCisAjsCktAltDC
+ FILE *_FileLSCisAjsCktAlt
  )
 {
   int i=0;
@@ -56,10 +53,8 @@ int PhysCalLanczos_real
   double alpha_m, ene_m, ene_vm;
   double *LS_CisAjs_real;
   double *LS_CisAjsCktAlt_real;
-  double *LS_CisAjsCktAltDC_real;
   LS_CisAjs_real = (double*)malloc(sizeof(double)*_nCisAjs);
   LS_CisAjsCktAlt_real = (double*)malloc(sizeof(double)*_nCisAjsCktAlt);
-  LS_CisAjsCktAltDC_real = (double*)malloc(sizeof(double)*_nCisAjsCktAltDC);
 
   CalculateEne(_QQQQ_real[2], _QQQQ_real[3], _QQQQ_real[10], _QQQQ_real[11], _QQQQ_real[15],
    &alpha_p,  &ene_p,  &ene_vp, &alpha_m,  &ene_m,  &ene_vm);
@@ -119,55 +114,43 @@ int PhysCalLanczos_real
     fprintf(_FileLSQCisAjsCktAltQ, "\n");
 #endif
 
-    CalculatePhysVal_real(_QQQQ_real[2], _QQQQ_real[3],
-              alpha, _QCisAjsCktAltQDC_real, _nCisAjsCktAltDC,
-              _nLSHam, LS_CisAjsCktAltDC_real);
-    /* zvo_ls_cisajscktalt.dat */
-    for (i = 0; i < _nCisAjsCktAltDC; i++) {
-      fprintf(_FileLSCisAjsCktAltDC, "%d %d %d %d %d %d %d %d % .18e 0.0\n",
-              _CisAjsCktAltDC[i][0], _CisAjsCktAltDC[i][1], _CisAjsCktAltDC[i][2], _CisAjsCktAltDC[i][3],
-              _CisAjsCktAltDC[i][4], _CisAjsCktAltDC[i][5], _CisAjsCktAltDC[i][6], _CisAjsCktAltDC[i][7],
-              LS_CisAjsCktAltDC_real[i]);
-    }
-    fprintf(_FileLSCisAjsCktAltDC, "\n");
-
     CalculatePhysVal_real(_QQQQ_real[2], _QQQQ_real[3],
               alpha, _QCisAjsCktAltQ_real, _nCisAjsCktAlt,
               _nLSHam, LS_CisAjsCktAlt_real);
-    /* zvo_ls_cisajscktaltex.dat */
+    /* zvo_ls_cisajscktalt.dat */
     for (i = 0; i < _nCisAjsCktAlt; i++) {
-      fprintf(_FileLSCisAjsCktAlt, "% .18e 0.0 ", LS_CisAjsCktAlt_real[i]); // LS_CisAjsCktAlt_real
+      fprintf(_FileLSCisAjsCktAlt, "%d %d %d %d %d %d %d %d % .18e 0.0\n",
+              _CisAjsCktAlt[i][0], _CisAjsCktAlt[i][1], _CisAjsCktAlt[i][2], _CisAjsCktAlt[i][3],
+              _CisAjsCktAlt[i][4], _CisAjsCktAlt[i][5], _CisAjsCktAlt[i][6], _CisAjsCktAlt[i][7],
+              LS_CisAjsCktAlt_real[i]);
+
     }
     fprintf(_FileLSCisAjsCktAlt, "\n");
   }
   free(LS_CisAjs_real);
   free(LS_CisAjsCktAlt_real);
-  free(LS_CisAjsCktAltDC_real);
   return 0;
 }
 
 int PhysCalLanczos_fcmp(
  double complex* _QQQQ,
  double complex* _QCisAjsQ,
  double complex* _QCisAjsCktAltQ,
- double complex* _QCisAjsCktAltQDC,
  const int _nLSHam,
  const int _Ns,
  const int _nCisAjs,
  const int _nCisAjsLz,
  int **_iOneBodyGIdx,
  int **_CisAjsLzIdx,
  const int _nCisAjsCktAlt,
- const int _nCisAjsCktAltDC,
- int **_CisAjsCktAltDC,
+ int **_CisAjsCktAlt,
  const int _NLanczosmode,
  FILE *_FileLS,
  FILE *_FileLSQQQQ,
  FILE *_FileLSQCisAjsQ,
  FILE *_FileLSQCisAjsCktAltQ,
  FILE *_FileLSCisAjs,
- FILE *_FileLSCisAjsCktAlt,
- FILE *_FileLSCisAjsCktAltDC
+ FILE *_FileLSCisAjsCktAlt
 )
 {
   int i=0;
@@ -177,10 +160,8 @@ int PhysCalLanczos_fcmp(
   double alpha_m, ene_m, ene_vm;
   double complex*LS_CisAjs;
   double complex*LS_CisAjsCktAlt;
-  double complex*LS_CisAjsCktAltDC;
   LS_CisAjs = (double complex*)malloc(sizeof(double complex)*_nCisAjs);
   LS_CisAjsCktAlt = (double complex*)malloc(sizeof(double complex)*_nCisAjsCktAlt);
-  LS_CisAjsCktAltDC = (double complex*)malloc(sizeof(double complex)*_nCisAjsCktAltDC);
 
   /* zvo_ls.dat */
   if(!CalculateEne(creal(_QQQQ[2]),creal(_QQQQ[3]),
@@ -240,30 +221,20 @@ int PhysCalLanczos_fcmp(
     }
     fprintf(_FileLSQCisAjsCktAltQ, "\n");
 #endif
-    CalculatePhysVal_fcmp(_QQQQ[2], _QQQQ[3],
-              alpha, _QCisAjsCktAltQDC, _nCisAjsCktAltDC,
-              _nLSHam, LS_CisAjsCktAltDC);
-    /* zvo_ls_cisajscktalt.dat */
-    for (i = 0; i < _nCisAjsCktAltDC; i++) {
-      fprintf(_FileLSCisAjsCktAltDC, "%d %d %d %d %d %d %d %d % .18e % .18e\n",
-              _CisAjsCktAltDC[i][0], _CisAjsCktAltDC[i][1], _CisAjsCktAltDC[i][2], _CisAjsCktAltDC[i][3],
-              _CisAjsCktAltDC[i][4], _CisAjsCktAltDC[i][5], _CisAjsCktAltDC[i][6], _CisAjsCktAltDC[i][7],
-              creal(LS_CisAjsCktAltDC[i]), cimag(LS_CisAjsCktAltDC[i]));
-    }
-    fprintf(_FileLSCisAjsCktAltDC, "\n");
-
     CalculatePhysVal_fcmp(_QQQQ[2], _QQQQ[3],
               alpha, _QCisAjsCktAltQ, _nCisAjsCktAlt,
               _nLSHam, LS_CisAjsCktAlt);
-    /* zvo_ls_cisajscktaltex.dat */
+    /* zvo_ls_cisajs.dat */
     for (i = 0; i < _nCisAjsCktAlt; i++) {
-      fprintf(_FileLSCisAjsCktAlt, "% .18e % .18e ", creal(LS_CisAjsCktAlt[i]), cimag(LS_CisAjsCktAlt[i])); // LS_CisAjsCktAlt_real
+      fprintf(_FileLSCisAjsCktAlt, "%d %d %d %d %d %d %d %d % .18e % .18e\n",
+              _CisAjsCktAlt[i][0], _CisAjsCktAlt[i][1], _CisAjsCktAlt[i][2], _CisAjsCktAlt[i][3],
+              _CisAjsCktAlt[i][4], _CisAjsCktAlt[i][5], _CisAjsCktAlt[i][6], _CisAjsCktAlt[i][7],
+              creal(LS_CisAjsCktAlt[i]), cimag(LS_CisAjsCktAlt[i]));
     }
     fprintf(_FileLSCisAjsCktAlt, "\n");
   }
   free(LS_CisAjs);
   free(LS_CisAjsCktAlt);
-  free(LS_CisAjsCktAltDC);
   return 0;
 }
 

src/mVMC/readdef.c

@@ -89,10 +89,10 @@ int GetInfoInterAll(FILE *fp, int **ArrayIdx, double complex *ArrayValue,
 int GetInfoOptTrans(FILE *fp, int **Array, double *ArrayPara, int *ArrayOpt, int **ArraySgn,
                     int _iFlagOptTrans, int *iOptCount, int _fidx, int _APFlag, int Nsite, int NArray, char *defname);
 
-int GetInfoTwoBodyG(FILE *fp, int **ArrayIdx, int Nsite, int NArray, char *defname);
+int GetInfoTwoBodyG(FILE *fp, int **ArrayIdx, int **ArrayIdxTwoBodyGLz, int **ArrayToIdx, int **ArrayIdxOneBodyG,
+                    int _NLanczosMode, int Nsite, int NArray, char *defname);
 
-int GetInfoTwoBodyGEx(FILE *fp, int **ArrayIdx, int **ArrayToIdx, int **ArrayIdxOneBodyG, 
-                      int Nsite, int NArray, char *defname);
+int GetInfoTwoBodyGEx(FILE *fp, int **ArrayIdx, int Nsite, int NArray, char *defname);
 
 int GetInfoOrbitalGeneral(FILE *fp, int **Array, int *ArrayOpt, int **ArraySgn, int *iOptCount,
                           int _fidx, int _iComplexFlag, int _iFlagOrbitalGeneral, int _APFlag, int Nsite, int NArray,
@@ -181,7 +181,7 @@ int JudgeOrbitalMode(int *_iFlgOrbitalGeneral, const int _iFlgOrbitalAP, const i
   return iret;
 }
 
-int ReadGreen(char *xNameListFile, int Nca, int **caIdx, int Ncacadc, int **cacaIdx, int Ns) {
+int ReadGreen(char *xNameListFile, int Nca, int **caIdx, int Ncacadc, int **cacaDCIdx, int Ns) {
   FILE *fp;
   char defname[D_FileNameMax];
   char ctmp[D_FileNameMax];
@@ -217,10 +217,9 @@ int ReadGreen(char *xNameListFile, int Nca, int **caIdx, int Ncacadc, int **caca
         /*cisajs.def----------------------------------------*/
         if (GetInfoOneBodyG(fp, caIdx, iOneBodyGIdx, 0, Ns, Nca, defname) != 0) return (-1);
         break;
-      case KWTwoBodyGEx:
-        /*cisajscktalt.def----------------------------------*/
-        /*load as if it's DC for index rearranging----------*/
-        if (GetInfoTwoBodyG(fp, cacaIdx, Ns, Ncacadc, defname) != 0) return (-1);
+      case KWTwoBodyG:
+        /*cisajscktaltdc.def--------------------------------*/
+        if (GetInfoTwoBodyG(fp, cacaDCIdx, cacaDCIdx, iOneBodyGIdx, caIdx, 0, Ns, Ncacadc, defname) != 0) return (-1);
         break;
       default:
         break;
@@ -236,34 +235,27 @@ int ReadGreen(char *xNameListFile, int Nca, int **caIdx, int Ncacadc, int **caca
 /// \param Ncacadc Number of CisAjsCktAltDC
 /// \param Ns Number of sites
 /// \return Number of calculation target
-int CountOneBodyGForLanczos(char *xNameListFile, int Nca, int Ncacadc, int Ns, int **iFlgOneBodyG) {
+int CountOneBodyGForLanczos(char *xNameListFile, int Nca, int Ncacadc, int Ns, int **caIdx, int **iFlgOneBodyG) {
 
   int info = 0;
   int i, j, isite1, isite2;
   int icount = 0;
-  int **cacaIdx;
-  int **caIdx;
+  int **cacaDCIdx;
 
-  cacaIdx = malloc(sizeof(int *) * Ncacadc);
-  for (i = 0; i < Ncacadc; i++)
-    cacaIdx[i] = malloc(sizeof(int) * 8);
-  caIdx = malloc(sizeof(int *) * Nca);
-  for (i = 0; i < Nca; i++)
-    caIdx[i] = malloc(sizeof(int) * 4);
+  cacaDCIdx = malloc(sizeof(int *) * Ncacadc);
+  //pInt=cacaDCIdx[0];
+  for (i = 0; i < Ncacadc; i++) {
+    cacaDCIdx[i] = malloc(sizeof(int) * 8);
+  }
 
   for (i = 0; i < 2 * Ns; i++) {
     for (j = 0; j < 2 * Ns; j++) {
       iFlgOneBodyG[i][j] = -1;
     }
   }
-  info = ReadGreen(xNameListFile, Nca, caIdx, Ncacadc, cacaIdx, Ns);
+  info = ReadGreen(xNameListFile, Nca, caIdx, Ncacadc, cacaDCIdx, Ns);
   if (info != 0) {
-    for (i = 0; i < Ncacadc; i++)
-      free(cacaIdx[i]);
-    free(cacaIdx);
-    for (i = 0; i < Nca; i++)
-      free(caIdx[i]);
-    free(caIdx);
+    free(cacaDCIdx);
     return (info);
   }
 
@@ -277,8 +269,8 @@ int CountOneBodyGForLanczos(char *xNameListFile, int Nca, int Ncacadc, int Ns, i
   }
   //cisajscktalt -> cisajs, cltakt (Note: indecies of the latter Green's function are modified)
   for (i = 0; i < Ncacadc; i++) {
-    isite1 = cacaIdx[i][0] + cacaIdx[i][1] * Ns;
-    isite2 = cacaIdx[i][2] + cacaIdx[i][3] * Ns;
+    isite1 = cacaDCIdx[i][0] + cacaDCIdx[i][1] * Ns;
+    isite2 = cacaDCIdx[i][2] + cacaDCIdx[i][3] * Ns;
     if (iFlgOneBodyG[isite1][isite2] == -1) {
       iFlgOneBodyG[isite1][isite2] = icount;
       icount++;
@@ -288,20 +280,15 @@ int CountOneBodyGForLanczos(char *xNameListFile, int Nca, int Ncacadc, int Ns, i
     isite1 = cacaDCIdx[i][4] + cacaDCIdx[i][5] * Ns;
     isite2 = cacaDCIdx[i][6] + cacaDCIdx[i][7] * Ns;
     */
-    isite1 = cacaIdx[i][6] + cacaIdx[i][7] * Ns;
-    isite2 = cacaIdx[i][4] + cacaIdx[i][5] * Ns;
+    isite1 = cacaDCIdx[i][6] + cacaDCIdx[i][7] * Ns;
+    isite2 = cacaDCIdx[i][4] + cacaDCIdx[i][5] * Ns;
     if (iFlgOneBodyG[isite1][isite2] == -1) {
       iFlgOneBodyG[isite1][isite2] = icount;
       icount++;
     }
 
   }
-  for (i = 0; i < Ncacadc; i++)
-    free(cacaIdx[i]);
-  free(cacaIdx);
-  for (i = 0; i < Nca; i++)
-    free(caIdx[i]);
-  free(caIdx);
+  free(cacaDCIdx);
   return icount;
 }
 
@@ -509,17 +496,23 @@ int ReadDefFileNInt(char *xNameListFile, MPI_Comm comm) {
 
     //TODO: LanczosMode is not supported for Sz not conserved mode.
 
-    //For indirect calculation of Green's function
-    if (bufInt[IdxNTwoBodyGEx] > 0 || bufInt[IdxLanczosMode] > 1) {
-      //Get info of CisAjs and CisAjsCktAlt(GreenTwoEx as if it's DC)
+    //For Lanczos mode: Calculation of Green's function
+    if (bufInt[IdxLanczosMode] > 1) {
+      //Get info of CisAjs and CisAjsCktAltDC
       int i;
+      NCisAjsLz = bufInt[IdxNOneBodyG];
+      //bufInt[IdxNTwoBodyGEx] = bufInt[IdxNTwoBodyG];
+      CisAjsLzIdx = malloc(sizeof(int *) * NCisAjsLz);
+      for (i = 0; i < NCisAjsLz; i++) {
+        CisAjsLzIdx[i] = malloc(sizeof(int) * 4);
+      }
       iOneBodyGIdx = malloc(sizeof(int *) * (2 * bufInt[IdxNsite])); //For spin
+      //pInt=iFlgOneBodyG[0];
       for (i = 0; i < 2 * bufInt[IdxNsite]; i++) {
         iOneBodyGIdx[i] = malloc(sizeof(int) * (2 * bufInt[IdxNsite]));
       }
-      bufInt[IdxNOneBodyG] = CountOneBodyGForLanczos(xNameListFile, 
-                                                     bufInt[IdxNOneBodyG], bufInt[IdxNTwoBodyGEx],
-                                                     bufInt[IdxNsite], iOneBodyGIdx);
+      bufInt[IdxNOneBodyG] = CountOneBodyGForLanczos(xNameListFile, NCisAjsLz, bufInt[IdxNTwoBodyG],
+                                                     bufInt[IdxNsite], CisAjsLzIdx, iOneBodyGIdx);
     }
 
     //CalcNCond
@@ -710,7 +703,7 @@ int ReadDefFileNInt(char *xNameListFile, MPI_Comm comm) {
                  + Nsite * NQPTrans /* QPTransInv */
                  + Nsite * NQPTrans /* QPTransSgn */
                  + 4 * NCisAjs /* CisAjs */
-                 + 2 * NCisAjsCktAlt /* CisAjsCktAlt */
+                 + 8 * NCisAjsCktAlt /* CisAjsCktAlt */
                  + 8 * NCisAjsCktAltDC /* CisAjsCktAltDC */
                  + 8 * NInterAll /* InterAll */
                  + Nsite * NQPOptTrans /* QPOptTrans */
@@ -755,6 +748,8 @@ int ReadDefFileIdxPara(char *xNameListFile, MPI_Comm comm) {
   int x0, x1;
   int rank;
 
+  int iNOneBodyG;
+
   MPI_Comm_rank(comm, &rank);
 
   if (rank == 0) {
@@ -867,17 +862,19 @@ int ReadDefFileIdxPara(char *xNameListFile, MPI_Comm comm) {
 
         case KWOneBodyG:
           /*cisajs.def----------------------------------------*/
-          if (GetInfoOneBodyG(fp, CisAjsIdx, iOneBodyGIdx, NCisAjsCktAlt>0, Nsite, NCisAjs, defname) != 0) info = 1;
+          iNOneBodyG = (NLanczosMode < 2) ? NCisAjs : NCisAjsLz;
+          if (GetInfoOneBodyG(fp, CisAjsIdx, iOneBodyGIdx, NLanczosMode, Nsite, iNOneBodyG, defname) != 0) info = 1;
           break;
 
         case KWTwoBodyGEx:
           /*cisajscktalt.def----------------------------------*/
-          if (GetInfoTwoBodyGEx(fp, CisAjsCktAltIdx, iOneBodyGIdx, CisAjsIdx, Nsite, NCisAjsCktAlt, defname) != 0) info = 1;
+          if (GetInfoTwoBodyGEx(fp, CisAjsCktAltIdx, Nsite, NCisAjsCktAlt, defname) != 0) info = 1;
           break;
 
         case KWTwoBodyG:
           /*cisajscktaltdc.def--------------------------------*/
-          if (GetInfoTwoBodyG(fp, CisAjsCktAltDCIdx, Nsite, NCisAjsCktAltDC, defname) != 0)
+          if (GetInfoTwoBodyG(fp, CisAjsCktAltDCIdx, CisAjsCktAltLzIdx, iOneBodyGIdx, CisAjsIdx, NLanczosMode, Nsite,
+                              NCisAjsCktAltDC, defname) != 0)
             info = 1;
           break;
 
@@ -984,6 +981,9 @@ int ReadDefFileIdxPara(char *xNameListFile, MPI_Comm comm) {
   */
 #ifdef _mpi_use
   SafeMpiBcastInt(LocSpn, NTotalDefInt, comm);
+  if (NLanczosMode > 1) {
+    SafeMpiBcastInt(CisAjsCktAltLzIdx[0], NCisAjsCktAltDC * 2, comm);
+  }
   SafeMpiBcast_fcmp(ParaTransfer, NTransfer + NInterAll, comm);
   SafeMpiBcast(ParaCoulombIntra, NTotalDefDouble, comm);
   SafeMpiBcast_fcmp(ParaQPTrans, NQPTrans, comm);
@@ -1928,7 +1928,7 @@ int GetInfoTransSym(FILE *fp, int **Array, int **ArraySgn, int **ArrayInv, doubl
 }
 
 int
-GetInfoOneBodyG(FILE *fp, int **ArrayIdx, int **ArrayToIdx, int IndirectGFOn, int Nsite, int NArray, char *defname) {
+GetInfoOneBodyG(FILE *fp, int **ArrayIdx, int **ArrayToIdx, int _NLanczosMode, int Nsite, int NArray, char *defname) {
   char ctmp2[256];
   int idx = 0, info = 0;
   int x0 = 0, x1 = 0, x2 = 0, x3 = 0;
@@ -1937,12 +1937,12 @@ GetInfoOneBodyG(FILE *fp, int **ArrayIdx, int **ArrayToIdx, int IndirectGFOn, in
   if (NArray == 0) return 0;
   while (fgets(ctmp2, sizeof(ctmp2) / sizeof(char), fp) != NULL) {
     sscanf(ctmp2, "%d %d %d %d\n", &x0, &x1, &x2, &x3);
-    if (!IndirectGFOn) { // Normal
+    if (_NLanczosMode < 2) { // Normal
       ArrayIdx[idx][0] = x0;
       ArrayIdx[idx][1] = x1;
       ArrayIdx[idx][2] = x2;
       ArrayIdx[idx][3] = x3;
-    } else { //For Calc Green func indirectly
+    } else { //For Calc Green func by Lanczos mode
       isite1 = x0 + x1 * Nsite;
       isite2 = x2 + x3 * Nsite;
       idxLanczos = ArrayToIdx[isite1][isite2];
@@ -1959,50 +1959,28 @@ GetInfoOneBodyG(FILE *fp, int **ArrayIdx, int **ArrayToIdx, int IndirectGFOn, in
     idx++;
   }
 
-  if (!IndirectGFOn && idx != NArray) 
-    info = ReadDefFileError(defname);
+  if (idx != NArray) info = ReadDefFileError(defname);
   return info;
 }
 
-// Formerly CisAjsCktAlt
-int GetInfoTwoBodyGEx(FILE *fp, int **ArrayIdx, int **ArrayToIdx, int **ArrayIdxOneBodyG, 
-                      int Nsite, int NArray, char *defname) {
+int GetInfoTwoBodyGEx(FILE *fp, int **ArrayIdx, int Nsite, int NArray, char *defname) {
   char ctmp2[256];
   int idx = 0, info = 0;
   int x0 = 0, x1 = 0, x2 = 0, x3 = 0;
   int x4 = 0, x5 = 0, x6 = 0, x7 = 0;
-  int isite1 = 0, isite2 = 0;
-  int idxLanczos = 0;
-
+  //Debug
   if (NArray == 0) return 0;
   while (fgets(ctmp2, sizeof(ctmp2) / sizeof(char), fp) != NULL) {
     sscanf(ctmp2, "%d %d %d %d %d %d %d %d\n", &x0, &x1, &x2, &x3, &x4, &x5, &x6, &x7);
-
-    isite1 = x0 + x1 * Nsite;
-    isite2 = x2 + x3 * Nsite;
-    idxLanczos = ArrayToIdx[isite1][isite2];
-    ArrayIdxOneBodyG[idxLanczos][0] = x0;
-    ArrayIdxOneBodyG[idxLanczos][1] = x1;
-    ArrayIdxOneBodyG[idxLanczos][2] = x2;
-    ArrayIdxOneBodyG[idxLanczos][3] = x3;
-    ArrayIdx[idx][0] = idxLanczos;
-
-    isite1 = x6 + x7 * Nsite;
-    isite2 = x4 + x5 * Nsite;
-    idxLanczos = ArrayToIdx[isite1][isite2];
-    /*
-    ArrayIdxOneBodyG[idxLanczos][0] = x4;
-    ArrayIdxOneBodyG[idxLanczos][1] = x5;
-    ArrayIdxOneBodyG[idxLanczos][2] = x6;
-    ArrayIdxOneBodyG[idxLanczos][3] = x7;
-     */
-    ArrayIdxOneBodyG[idxLanczos][0] = x6;
-    ArrayIdxOneBodyG[idxLanczos][1] = x7;
-    ArrayIdxOneBodyG[idxLanczos][2] = x4;
-    ArrayIdxOneBodyG[idxLanczos][3] = x5;
-    ArrayIdx[idx][1] = idxLanczos;
-
-    if (CheckQuadSite(x0, x2, x4, x6, Nsite) != 0) {
+    ArrayIdx[idx][0] = x0; // Index to OneBodyG1
+    ArrayIdx[idx][1] = x1; // Index to OneBodyG2
+    ArrayIdx[idx][2] = x2; // G1:site i
+    ArrayIdx[idx][3] = x3; // G1:site j
+    ArrayIdx[idx][4] = x4; // G1:sigma1
+    ArrayIdx[idx][5] = x5; // G2:site l
+    ArrayIdx[idx][6] = x6; // G2:site k
+    ArrayIdx[idx][7] = x7; // G2:sigma2
+    if (CheckQuadSite(x2, x3, x5, x6, Nsite) != 0) {
       fprintf(stderr, "Error: Site index is incorrect. \n");
       info = 1;
       break;
@@ -2013,8 +1991,8 @@ int GetInfoTwoBodyGEx(FILE *fp, int **ArrayIdx, int **ArrayToIdx, int **ArrayIdx
   return info;
 }
 
-// Formerly CisAjsCktAltDC
-int GetInfoTwoBodyG(FILE *fp, int **ArrayIdx, int Nsite, int NArray, char *defname) {
+int GetInfoTwoBodyG(FILE *fp, int **ArrayIdx, int **ArrayIdxTwoBodyGLz, int **ArrayToIdx, int **ArrayIdxOneBodyG,
+                    int _NLanczosMode, int Nsite, int NArray, char *defname) {
   char ctmp2[256];
   int idx = 0, info = 0;
   int x0 = 0, x1 = 0, x2 = 0, x3 = 0;
@@ -2039,6 +2017,44 @@ int GetInfoTwoBodyG(FILE *fp, int **ArrayIdx, int Nsite, int NArray, char *defna
       break;
     }
 
+    if (_NLanczosMode > 1) { //Calc TwoBodyG by Lanczos method
+
+      isite1 = x0 + x1 * Nsite;
+      isite2 = x2 + x3 * Nsite;      
+      idxLanczos = ArrayToIdx[isite1][isite2];
+
+      ArrayIdxOneBodyG[idxLanczos][0] = x0;
+      ArrayIdxOneBodyG[idxLanczos][1] = x1;
+      ArrayIdxOneBodyG[idxLanczos][2] = x2;
+      ArrayIdxOneBodyG[idxLanczos][3] = x3;
+      /*
+      ArrayIdxOneBodyG[idxLanczos][0] = x2;
+      ArrayIdxOneBodyG[idxLanczos][1] = x3;
+      ArrayIdxOneBodyG[idxLanczos][2] = x0;
+      ArrayIdxOneBodyG[idxLanczos][3] = x1;
+      */
+      ArrayIdxTwoBodyGLz[idx][0] = idxLanczos;
+
+      /*
+      isite1 = x4 + x5 * Nsite;
+      isite2 = x6 + x7 * Nsite;
+      */
+      isite1 = x6 + x7 * Nsite;
+      isite2 = x4 + x5 * Nsite;
+      idxLanczos = ArrayToIdx[isite1][isite2];
+      ArrayIdxOneBodyG[idxLanczos][0] = x6;
+      ArrayIdxOneBodyG[idxLanczos][1] = x7;
+      ArrayIdxOneBodyG[idxLanczos][2] = x4;
+      ArrayIdxOneBodyG[idxLanczos][3] = x5;
+
+      /*
+      ArrayIdxOneBodyG[idxLanczos][0] = x4;
+      ArrayIdxOneBodyG[idxLanczos][1] = x5;
+      ArrayIdxOneBodyG[idxLanczos][2] = x6;
+      ArrayIdxOneBodyG[idxLanczos][3] = x7;
+      */
+      ArrayIdxTwoBodyGLz[idx][1] = idxLanczos;
+    }
     idx++;
   }
   if (idx != NArray) info = ReadDefFileError(defname);

src/mVMC/setmemory.c

@@ -163,7 +163,7 @@ void SetMemoryDef() {
   CisAjsCktAltIdx = (int**)malloc(sizeof(int*)*NCisAjsCktAlt);
   for(i=0;i<NCisAjsCktAlt;i++) {
     CisAjsCktAltIdx[i] = pInt;
-    pInt += 2;
+    pInt += 8;
   }
 
   CisAjsCktAltDCIdx = (int**)malloc(sizeof(int*)*NCisAjsCktAltDC);
@@ -217,17 +217,19 @@ void SetMemoryDef() {
   ParaQPOptTrans = pDouble;
   ParaQPTrans = (double complex*)malloc(sizeof(double complex)*(NQPTrans));
 
+  // LanczosGreen
+  if(NLanczosMode>1){
+    CisAjsCktAltLzIdx = malloc(sizeof(int*)*NCisAjsCktAltDC);
+    for(i=0;i<NCisAjsCktAltDC;i++) {
+      CisAjsCktAltLzIdx[i] = malloc(sizeof(int) * 2);
+    }
+  }
+
   return;
 }
 
 void FreeMemoryDef() {
-  int i, rank;
-  MPI_Comm_rank(MPI_COMM_WORLD, &rank);
-  if (rank==0 && NCisAjsCktAlt>0) {
-    for(i=0;i<2*Nsite;i++)
-      free(iOneBodyGIdx[i]);
-    free(iOneBodyGIdx);
-  } 
+  free(ParaTransfer);
 
   free(QPOptTransSgn);
   free(QPOptTrans);
@@ -241,7 +243,6 @@ void FreeMemoryDef() {
   free(DoublonHolon4siteIdx);
   free(DoublonHolon2siteIdx);
   free(JastrowIdx);
-  free(ParaTransfer);
   free(ExchangeCoupling);
   free(PairHopping);
   free(HundCoupling);
@@ -368,11 +369,10 @@ void SetMemory() {
   /***** Physical Quantity *****/
   if(NVMCCalMode==1){
     PhysCisAjs  = (double complex*)malloc(sizeof(double complex)
-                    *(NCisAjs+NCisAjsCktAlt+NCisAjsCktAltDC+NCisAjs+NCisAjsCktAltDC));
+                    *(NCisAjs+NCisAjsCktAlt+NCisAjsCktAltDC+NCisAjs));
     PhysCisAjsCktAlt   = PhysCisAjs       + NCisAjs;
     PhysCisAjsCktAltDC = PhysCisAjsCktAlt + NCisAjsCktAlt;
     LocalCisAjs = PhysCisAjsCktAltDC + NCisAjsCktAltDC;
-    LocalCisAjsCktAltDC = LocalCisAjs + NCisAjs;
 
     if(NLanczosMode>0){
       QQQQ = (double complex*)malloc(sizeof(double complex)
@@ -385,16 +385,14 @@ void SetMemory() {
 
       if(NLanczosMode>1){
         QCisAjsQ = (double complex*)malloc(sizeof(double complex)
-          *(NLSHam*NLSHam*NCisAjs + NLSHam*NLSHam*(NCisAjsCktAltDC+NCisAjsCktAlt) + NLSHam*NCisAjs) );
+          *(NLSHam*NLSHam*NCisAjs + NLSHam*NLSHam*NCisAjsCktAltDC + NLSHam*NCisAjs) );
         QCisAjsCktAltQ = QCisAjsQ + NLSHam*NLSHam*NCisAjs;
-        QCisAjsCktAltQDC = QCisAjsCktAltQ + NLSHam*NLSHam*NCisAjsCktAlt;
-        LSLCisAjs = QCisAjsCktAltQDC + NLSHam*NLSHam*NCisAjsCktAltDC;
+        LSLCisAjs = QCisAjsCktAltQ + NLSHam*NLSHam*NCisAjsCktAltDC;
         //for real
         QCisAjsQ_real = (double *)malloc(sizeof(double )
-        *(NLSHam*NLSHam*NCisAjs + NLSHam*NLSHam*(NCisAjsCktAltDC+NCisAjsCktAlt) + NLSHam*NCisAjs) );
+        *(NLSHam*NLSHam*NCisAjs + NLSHam*NLSHam*NCisAjsCktAltDC + NLSHam*NCisAjs) );
         QCisAjsCktAltQ_real = QCisAjsQ_real + NLSHam*NLSHam*NCisAjs;
-        QCisAjsCktAltQDC_real = QCisAjsCktAltQ_real + NLSHam*NLSHam*NCisAjsCktAlt;
-        LSLCisAjs_real = QCisAjsCktAltQDC_real + NLSHam*NLSHam*NCisAjsCktAltDC;
+        LSLCisAjs_real = QCisAjsCktAltQ_real + NLSHam*NLSHam*NCisAjsCktAltDC;
 
       }
     }

src/mVMC/vmccal.c

@@ -68,16 +68,6 @@ void calculateQCACAQ_real(double *qcacaq, const double *lslca, const double w,
                           const int nLSHam, const int nCA, const int nCACA,
                           int **cacaIdx);
 
-void calculateQCACAQDC_real(double *qcacaq, const double *lslq, const double w,
-                            const int nLSHam, const int nCA, const int nCACA,
-                            int *eleIdx, int *eleCfg, int *eleNum, int *eleProjCnt,
-                            const double h1, const double ip);
-
-void calculateQCACAQDC(double complex *qcacaq, const double complex *lslq, const double w,
-                       const int nLSHam, const int nCA, const int nCACA,
-                       int *eleIdx, int *eleCfg, int *eleNum, int *eleProjCnt,
-                       const double complex h1, const double complex ip);
-
 void VMCMainCal(MPI_Comm comm) {
   int *eleIdx,*eleCfg,*eleNum,*eleProjCnt;
   double complex e,ip;
@@ -277,18 +267,14 @@ void VMCMainCal(MPI_Comm comm) {
             LSLocalCisAjs_real(creal(e),creal(ip),eleIdx,eleCfg,eleNum,eleProjCnt);
             calculateQCAQ_real(QCisAjsQ_real,LSLCisAjs_real,LSLQ_real,w,NLSHam,NCisAjs);
             calculateQCACAQ_real(QCisAjsCktAltQ_real,LSLCisAjs_real,w,NLSHam,NCisAjs,
-                                 NCisAjsCktAlt, CisAjsCktAltIdx);
-            calculateQCACAQDC_real(QCisAjsCktAltQDC_real,LSLQ_real,w,NLSHam,NCisAjs,
-                                   NCisAjsCktAltDC,eleIdx,eleCfg,eleNum,eleProjCnt,creal(e),creal(ip));
+                            NCisAjsCktAltDC, CisAjsCktAltLzIdx);
 
           }
           else{
             LSLocalCisAjs(e,ip,eleIdx,eleCfg,eleNum,eleProjCnt);
             calculateQCAQ(QCisAjsQ,LSLCisAjs,LSLQ,w,NLSHam,NCisAjs);
             calculateQCACAQ(QCisAjsCktAltQ,LSLCisAjs,w,NLSHam,NCisAjs,
-                            NCisAjsCktAlt,CisAjsCktAltIdx);
-            calculateQCACAQDC(QCisAjsCktAltQDC,LSLQ,w,NLSHam,NCisAjs,
-                              NCisAjsCktAltDC,eleIdx,eleCfg,eleNum,eleProjCnt,e,ip);
+                            NCisAjsCktAltDC,CisAjsCktAltLzIdx);
           }
           StopTimer(44);
         }
@@ -521,12 +507,12 @@ for(i=0;i<nProj;i++) srOptO[i+1] = (double)(eleProjCnt[i]);
             LSLocalCisAjs_real(creal(e), creal(ip), eleIdx, eleCfg, eleNum, eleProjCnt);
             calculateQCAQ_real(QCisAjsQ_real, LSLCisAjs_real, LSLQ_real, w, NLSHam, NCisAjs);
             calculateQCACAQ_real(QCisAjsCktAltQ_real, LSLCisAjs_real, w, NLSHam, NCisAjs,
-                NCisAjsCktAltDC, CisAjsCktAltIdx);
+                NCisAjsCktAltDC, CisAjsCktAltLzIdx);
           } else {
             LSLocalCisAjs(e, ip, eleIdx, eleCfg, eleNum, eleProjCnt);
             calculateQCAQ(QCisAjsQ, LSLCisAjs, LSLQ, w, NLSHam, NCisAjs);
             calculateQCACAQ(QCisAjsCktAltQ, LSLCisAjs, w, NLSHam, NCisAjs,
-                NCisAjsCktAltDC, CisAjsCktAltIdx);
+                NCisAjsCktAltDC, CisAjsCktAltLzIdx);
             return;
           }
           StopTimer(44);
@@ -609,13 +595,13 @@ void clearPhysQuantity(){
       if(NLanczosMode>1) {
         /* QCisAjsQ, QCisAjsCktAltQ, LSLCisAjs */
         //[TODO]: Check the value n
-        n = NLSHam*NLSHam*NCisAjs + NLSHam*NLSHam*(NCisAjsCktAltDC+NCisAjsCktAlt)
+        n = NLSHam*NLSHam*NCisAjs + NLSHam*NLSHam*NCisAjsCktAltDC
           + NLSHam*NCisAjs;
         vec = QCisAjsQ;
 #pragma omp parallel for default(shared) private(i)
         for(i=0;i<n;i++) vec[i] = 0.0+0.0*I;
 
-        n = NLSHam*NLSHam*NCisAjs + NLSHam*NLSHam*(NCisAjsCktAltDC+NCisAjsCktAlt)
+        n = NLSHam*NLSHam*NCisAjs + NLSHam*NLSHam*NCisAjsCktAltDC
           + NLSHam*NCisAjs;
         vec_real = QCisAjsQ_real;
 #pragma omp parallel for default(shared) private(i)
@@ -933,64 +919,4 @@ void calculateQCACAQ_real(double *qcacaq, const double *lslca, const double w,
   return;
 
 }
-
-void calculateQCACAQDC_real(double *qcacaq, const double *lslq, const double w,
-                            const int nLSHam, const int nCA, const int nCACA,
-                            int *eleIdx, int *eleCfg, int *eleNum, int *eleProjCnt,
-                            const double h1, const double ip) {
-  const int n=nLSHam*nLSHam*nCACA;
-  int rq,rp,ri,rj,rk,rl,s,t,idx;
-  int i,tmp;
-
-  for(i=0;i<n;++i) {
-    idx = i%nCACA;   tmp = i/nCACA;
-    rp = tmp%nLSHam; tmp = tmp/nLSHam;
-    rq = tmp%nLSHam;
-
-    if (rq) {
-      // Calls 2-body routines to evaluate HCACA.
-      ri = CisAjsCktAltDCIdx[idx][0];
-      rj = CisAjsCktAltDCIdx[idx][2];
-      s  = CisAjsCktAltDCIdx[idx][1];
-      rk = CisAjsCktAltDCIdx[idx][4];
-      rl = CisAjsCktAltDCIdx[idx][6];
-      t  = CisAjsCktAltDCIdx[idx][5];
-      qcacaq[i] += w * lslq[rp*nLSHam] * calHCACA_real(ri,rj,rk,rl,s,t,h1,ip,
-                                                       eleIdx,eleCfg,eleNum,eleProjCnt);
-    } else
-      qcacaq[i] += w * lslq[rp*nLSHam] * LocalCisAjsCktAltDC[idx];
-  }
-
-  return;
-}
-
-void calculateQCACAQDC(double complex *qcacaq, const double complex *lslq, const double w,
-                       const int nLSHam, const int nCA, const int nCACA,
-                       int *eleIdx, int *eleCfg, int *eleNum, int *eleProjCnt,
-                       const double complex h1, const double complex ip) {
-  const int n=nLSHam*nLSHam*nCACA;
-  int rq,rp,ri,rj,rk,rl,s,t,idx;
-  int i,tmp;
-
-  for(i=0;i<n;++i) {
-    idx = i%nCACA;   tmp = i/nCACA;
-    rp = tmp%nLSHam; tmp = tmp/nLSHam;
-    rq = tmp%nLSHam;
-
-    if (rq) {
-      // Calls 2-body routines to evaluate HCACA.
-      ri = CisAjsCktAltDCIdx[idx][0];
-      rj = CisAjsCktAltDCIdx[idx][2];
-      s  = CisAjsCktAltDCIdx[idx][1];
-      rk = CisAjsCktAltDCIdx[idx][4];
-      rl = CisAjsCktAltDCIdx[idx][6];
-      t  = CisAjsCktAltDCIdx[idx][5];
-      qcacaq[i] += w * lslq[rp*nLSHam] * calHCACA(ri,rj,rk,rl,s,t,h1,ip,
-                                                  eleIdx,eleCfg,eleNum,eleProjCnt);
-    } else
-      qcacaq[i] += w * lslq[rp*nLSHam] * LocalCisAjsCktAltDC[idx];
-  }
-
-  return;
-}
 #endif

src/mVMC/vmcmain.c

@@ -663,19 +663,32 @@ void outputData() {
   if (NVMCCalMode == 1) {
     /* zvo_cisajs.dat */
     if (NCisAjs > 0) {
-      for (i = 0; i < NCisAjs; i++)
-        fprintf(FileCisAjs, "%d %d %d %d % .18e  % .18e \n", CisAjsIdx[i][0], CisAjsIdx[i][1], CisAjsIdx[i][2],
-                CisAjsIdx[i][3], creal(PhysCisAjs[i]), cimag(PhysCisAjs[i]));
+      if(NLanczosMode <2) {
+        for (i = 0; i < NCisAjs; i++) {
+          fprintf(FileCisAjs, "%d %d %d %d % .18e  % .18e \n", CisAjsIdx[i][0], CisAjsIdx[i][1], CisAjsIdx[i][2],
+                  CisAjsIdx[i][3], creal(PhysCisAjs[i]), cimag(PhysCisAjs[i]));
+        }
+      }
+      else{
+        int idx=0;
+        for (i = 0; i < NCisAjsLz; i++) {
+          idx = iOneBodyGIdx[CisAjsLzIdx[i][0] + CisAjsLzIdx[i][1] * Nsite][CisAjsLzIdx[i][2] +
+                                                                            CisAjsLzIdx[i][3] * Nsite];
+          //fprintf(stdout, "Debug: idx= %d value= % .18e % .18e\n", idx, creal(PhysCisAjs[idx]), cimag(PhysCisAjs[idx]));
+          fprintf(FileCisAjs, "%d %d %d %d % .18e % .18e \n", CisAjsLzIdx[idx][0], CisAjsLzIdx[idx][1],
+                  CisAjsLzIdx[idx][2], CisAjsLzIdx[idx][3], creal(PhysCisAjs[idx]), cimag(PhysCisAjs[idx]));
+        }
+      }
       fprintf(FileCisAjs, "\n");
     }
-    /* zvo_cisajscktaltex.dat */
+    /* zvo_cisajscktalt.dat */
     if (NCisAjsCktAlt > 0) {
       for (i = 0; i < NCisAjsCktAlt; i++)
         fprintf(FileCisAjsCktAlt, "% .18e  % .18e ", creal(PhysCisAjsCktAlt[i]), cimag(PhysCisAjsCktAlt[i]));
       fprintf(FileCisAjsCktAlt, "\n");
     }
 
-    /* zvo_cisajscktalt.dat */
+    /* zvo_cisajscktaltdc.dat */
     if (NCisAjsCktAltDC > 0) {
       for (i = 0; i < NCisAjsCktAltDC; i++) {
         fprintf(FileCisAjsCktAltDC, "%d %d %d %d %d %d %d %d % .18e % .18e\n",
@@ -689,16 +702,16 @@ void outputData() {
     if (NLanczosMode > 0) {
       if (AllComplexFlag == 0) { //real
         PhysCalLanczos_real(
-          QQQQ_real, QCisAjsQ_real, QCisAjsCktAltQ_real, QCisAjsCktAltQDC_real,
-          NLSHam, Nsite, NCisAjs, NCisAjs, iOneBodyGIdx, CisAjsIdx, NCisAjsCktAlt, NCisAjsCktAltDC, CisAjsCktAltDCIdx, 
-          NLanczosMode, FileLS, FileLSQQQQ, FileLSQCisAjsQ, FileLSQCisAjsCktAltQ,
-          FileLSCisAjs, FileLSCisAjsCktAlt, FileLSCisAjsCktAltDC);
+          QQQQ_real, QCisAjsQ_real, QCisAjsCktAltQ_real,
+          NLSHam, Nsite, NCisAjs, NCisAjsLz, iOneBodyGIdx, CisAjsLzIdx, NCisAjsCktAltDC, CisAjsCktAltDCIdx, NLanczosMode,
+          FileLS, FileLSQQQQ, FileLSQCisAjsQ, FileLSQCisAjsCktAltQ,
+          FileLSCisAjs, FileLSCisAjsCktAlt);
       }else { //complex
         PhysCalLanczos_fcmp(
-          QQQQ, QCisAjsQ, QCisAjsCktAltQ, QCisAjsCktAltQDC,
-          NLSHam, Nsite, NCisAjs, NCisAjs, iOneBodyGIdx, CisAjsIdx, NCisAjsCktAlt, NCisAjsCktAltDC, CisAjsCktAltDCIdx, 
-          NLanczosMode, FileLS, FileLSQQQQ, FileLSQCisAjsQ, FileLSQCisAjsCktAltQ,
-          FileLSCisAjs, FileLSCisAjsCktAlt, FileLSCisAjsCktAltDC);
+          QQQQ, QCisAjsQ, QCisAjsCktAltQ,
+          NLSHam, Nsite, NCisAjs, NCisAjsLz, iOneBodyGIdx, CisAjsLzIdx, NCisAjsCktAltDC, CisAjsCktAltDCIdx, NLanczosMode,
+          FileLS, FileLSQQQQ, FileLSQCisAjsQ, FileLSQCisAjsCktAltQ,
+          FileLSCisAjs, FileLSCisAjsCktAlt);
       }
     }
   }