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Merge pull request #66 from issp-center-dev/revert-65-revert-10-lancz…
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…os-fix-rebase

Revert 65 revert 10 lanczos fix rebase
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@tmisawa
tmisawa authored Oct 1, 2024
2 parents 5f4b878 + 832230e commit 3f40b50
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Showing 10 changed files with 270 additions and 171 deletions.
2 changes: 1 addition & 1 deletion src/mVMC/average.c
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Original file line number Diff line number Diff line change
Expand Up @@ -230,7 +230,7 @@ void WeightAverageGreenFunc(MPI_Comm comm) {
}
if(NLanczosMode>1){
/* QCisAjsQ and QCisAjsCktAltQ */
n = NLSHam*NLSHam*NCisAjs + NLSHam*NLSHam*NCisAjsCktAltDC;
n = NLSHam*NLSHam*NCisAjs + NLSHam*NLSHam*(NCisAjsCktAltDC+NCisAjsCktAlt);
if(AllComplexFlag==0){
vec_real=QCisAjsQ_real;
weightAverageReduce_real(n,vec_real,comm);
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7 changes: 6 additions & 1 deletion src/mVMC/calgrn.c
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Expand Up @@ -84,7 +84,7 @@ 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,rbmCnt,myRBMCntNew,myBuffer);
PhysCisAjsCktAltDC[idx] += w*tmp;
LocalCisAjsCktAltDC[idx] = tmp;
}

#pragma omp master
Expand All @@ -95,6 +95,11 @@ 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);}

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11 changes: 8 additions & 3 deletions src/mVMC/include/global.h
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Original file line number Diff line number Diff line change
Expand Up @@ -156,10 +156,9 @@ double *ParaQPOptTrans;

/* for Green functions */
int NCisAjs, **CisAjsIdx; /* [NCisAjs][3] */
int NCisAjsCktAlt, **CisAjsCktAltIdx; /* [NCisAjsCktAlt][8] */
int NCisAjsCktAlt, **CisAjsCktAltIdx; /* [NCisAjsCktAlt][2] */
int NCisAjsCktAltDC, **CisAjsCktAltDCIdx; /* [NCisAjsCktAltDC][6] */
int NCisAjsLz, **CisAjsLzIdx, **iOneBodyGIdx; /* For Lanczos method only for rank 0*/
int NCisAjsCktAltLz, **CisAjsCktAltLzIdx;
int **iOneBodyGIdx; /* For GF2 indirect measurement */

/* Optimization flag */
int *OptFlag; /* [NPara] 1: optimized, 0 or 2: fixed */
Expand Down Expand Up @@ -291,6 +290,7 @@ 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> */

Expand All @@ -308,10 +308,13 @@ 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 *****/
Expand All @@ -327,8 +330,10 @@ FILE *FileLS;
FILE *FileLSQQQQ;
FILE *FileLSQCisAjsQ;
FILE *FileLSQCisAjsCktAltQ;
FILE *FileLSQCisAjsCktAltQ;
FILE *FileLSCisAjs;
FILE *FileLSCisAjsCktAlt;
FILE *FileLSCisAjsCktAltDC;


/* FILE *FileTimerList; */
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14 changes: 10 additions & 4 deletions src/mVMC/include/physcal_lanczos.h
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Original file line number Diff line number Diff line change
Expand Up @@ -7,42 +7,48 @@ 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,
int **_CisAjsCktAlt,
const int _nCisAjsCktAltDC,
int **_CisAjsCktAltDC,
const int _NLanczosmode,
FILE *_FileLS,
FILE *_FileLSQQQQ,
FILE *_FileLSQCisAjsQ,
FILE *_FileLSQCisAjsCktAltQ,
FILE *_FileLSCisAjs,
FILE *_FileLSCisAjsCktAlt
FILE *_FileLSCisAjsCktAlt,
FILE *_FileLSCisAjsCktAltDC
);

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,
int **_CisAjsCktAlt,
const int _nCisAjsCktAltDC,
int **_CisAjsCktAltDC,
const int _NLanczosmode,
FILE *_FileLS,
FILE *_FileLSQQQQ,
FILE *_FileLSQCisAjsQ,
FILE *_FileLSQCisAjsCktAltQ,
FILE *_FileLSCisAjs,
FILE *_FileLSCisAjsCktAlt
FILE *_FileLSCisAjsCktAlt,
FILE *_FileLSCisAjsCktAltDC
);
#endif

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9 changes: 8 additions & 1 deletion src/mVMC/initfile.c
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Original file line number Diff line number Diff line change
Expand Up @@ -126,9 +126,15 @@ void InitFilePhysCal(int i, int rank) {
CDataFileHead, idx);
FileLSCisAjs = fopen(fileName, "w");

sprintf(fileName, "%s_ls_cisajscktalt_%03d.dat",
// 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");
}
}

Expand Down Expand Up @@ -176,6 +182,7 @@ void CloseFilePhysCal(int rank) {
#endif
fclose(FileLSCisAjs);
fclose(FileLSCisAjsCktAlt);
fclose(FileLSCisAjsCktAltDC);
}
}

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59 changes: 44 additions & 15 deletions src/mVMC/physcal_lanczos.c
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Original file line number Diff line number Diff line change
Expand Up @@ -29,21 +29,24 @@ 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,
int **_CisAjsCktAlt,
const int _nCisAjsCktAltDC,
int **_CisAjsCktAltDC,
const int _NLanczosmode,
FILE *_FileLS,
FILE *_FileLSQQQQ,
FILE *_FileLSQCisAjsQ,
FILE *_FileLSQCisAjsCktAltQ,
FILE *_FileLSCisAjs,
FILE *_FileLSCisAjsCktAlt
FILE *_FileLSCisAjsCktAlt,
FILE *_FileLSCisAjsCktAltDC
)
{
int i=0;
Expand All @@ -53,8 +56,10 @@ 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);
Expand Down Expand Up @@ -114,43 +119,55 @@ 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_cisajscktalt.dat */
/* zvo_ls_cisajscktaltex.dat */
for (i = 0; i < _nCisAjsCktAlt; i++) {
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, "% .18e 0.0 ", LS_CisAjsCktAlt_real[i]); // LS_CisAjsCktAlt_real
}
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,
int **_CisAjsCktAlt,
const int _nCisAjsCktAltDC,
int **_CisAjsCktAltDC,
const int _NLanczosmode,
FILE *_FileLS,
FILE *_FileLSQQQQ,
FILE *_FileLSQCisAjsQ,
FILE *_FileLSQCisAjsCktAltQ,
FILE *_FileLSCisAjs,
FILE *_FileLSCisAjsCktAlt
FILE *_FileLSCisAjsCktAlt,
FILE *_FileLSCisAjsCktAltDC
)
{
int i=0;
Expand All @@ -160,8 +177,10 @@ 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]),
Expand Down Expand Up @@ -221,20 +240,30 @@ 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_cisajs.dat */
/* zvo_ls_cisajscktaltex.dat */
for (i = 0; i < _nCisAjsCktAlt; i++) {
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, "% .18e % .18e ", creal(LS_CisAjsCktAlt[i]), cimag(LS_CisAjsCktAlt[i])); // LS_CisAjsCktAlt_real
}
fprintf(_FileLSCisAjsCktAlt, "\n");
}
free(LS_CisAjs);
free(LS_CisAjsCktAlt);
free(LS_CisAjsCktAltDC);
return 0;
}

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