From 832230e3cb5f0ecc0138c2557e5b75e4163f7bc3 Mon Sep 17 00:00:00 2001 From: tmisawa Date: Tue, 1 Oct 2024 15:59:21 +0900 Subject: [PATCH] mod --- src/mVMC/vmccal.c | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/mVMC/vmccal.c b/src/mVMC/vmccal.c index e264c4f0..50a3fb39 100644 --- a/src/mVMC/vmccal.c +++ b/src/mVMC/vmccal.c @@ -77,7 +77,7 @@ void calculateQCACAQDC_real(double *qcacaq, const double *lslq, const double w, 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 double complex h1, const double complex ip,double complex *rbmCnt); void VMCMainCal(MPI_Comm comm) { int *eleIdx,*eleCfg,*eleNum,*eleProjCnt; @@ -297,7 +297,7 @@ void VMCMainCal(MPI_Comm comm) { calculateQCACAQ(QCisAjsCktAltQ,LSLCisAjs,w,NLSHam,NCisAjs, NCisAjsCktAlt,CisAjsCktAltIdx); calculateQCACAQDC(QCisAjsCktAltQDC,LSLQ,w,NLSHam,NCisAjs, - NCisAjsCktAltDC,eleIdx,eleCfg,eleNum,eleProjCnt,e,ip); + NCisAjsCktAltDC,eleIdx,eleCfg,eleNum,eleProjCnt,e,ip,rbmCnt); } StopTimer(44); } @@ -977,7 +977,7 @@ void calculateQCACAQDC_real(double *qcacaq, const double *lslq, const double w, 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 double complex h1, const double complex ip,double complex *rbmCnt) { const int n=nLSHam*nLSHam*nCACA; int rq,rp,ri,rj,rk,rl,s,t,idx; int i,tmp; @@ -996,7 +996,7 @@ void calculateQCACAQDC(double complex *qcacaq, const double complex *lslq, const 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); + eleIdx,eleCfg,eleNum,eleProjCnt,rbmCnt); } else qcacaq[i] += w * lslq[rp*nLSHam] * LocalCisAjsCktAltDC[idx]; }