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Open-Shell CSF: Fix bug in getbftodetfunction.

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v1j4y 2022-06-06 13:41:29 +02:00
parent 727815751c
commit 4ccaa8f695
1 changed files with 44 additions and 6 deletions
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42
src/csf/cfgCI_utils.c
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@ -68,12 +68,18 @@ void getBFIndexList(int NSOMO, int *BF1, int *IdxListBF1){
break; break;
} }
} }
if(countN1 <= 0){
BFcopy[Iidx] = -1;
IdxListBF1[Iidx] = Iidx;
}
else{
BFcopy[Iidx] = -1; BFcopy[Iidx] = -1;
BFcopy[Jidx] = -1; BFcopy[Jidx] = -1;
IdxListBF1[Jidx] = Iidx; IdxListBF1[Jidx] = Iidx;
IdxListBF1[Iidx] = Jidx; IdxListBF1[Iidx] = Jidx;
} }
} }
}
} }
@ -1297,16 +1303,21 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
double fac = 1.0; double fac = 1.0;
for(int i = 0; i < NSOMO; i++) for(int i = 0; i < NSOMO; i++)
donepq[i] = 0.0; donepq[i] = 0.0;
for(int i=0;i<npairs;++i){
for(int j=0;j<NSOMO;++j)
detslist[i*npairs + j]=0;
}
for(int i = 0; i < NSOMO; i++){ for(int i = 0; i < NSOMO; i++){
idxp = BF1[i]; idxp = BF1[i];
idxq = BF1[idxp]; idxq = BF1[idxp];
// Do one pair only once // Do one pair only once
if(donepq[idxp] > 0.0 || donepq[idxq] > 0.0) continue; if(donepq[idxp] > 0.0 || donepq[idxq] > 0.0 || idxp == idxq) continue;
fac *= 2.0; fac *= 2.0;
donepq[idxp] = 1.0; donepq[idxp] = 1.0;
donepq[idxq] = 1.0; donepq[idxq] = 1.0;
for(int j = 0; j < npairs; j = j + shft){ for(int j = 0; j < npairs; j = j + shft){
printf("i=%d j=%d (%d,%d)\n",i,j,idxp,idxq);
for(int k = 0; k < shft/2; k++){ for(int k = 0; k < shft/2; k++){
detslist[(k+j)*NSOMO + idxp] = 1; detslist[(k+j)*NSOMO + idxp] = 1;
detslist[(k+j)*NSOMO + idxq] = 0; detslist[(k+j)*NSOMO + idxq] = 0;
@ -1319,15 +1330,26 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
} }
shft /= 2; shft /= 2;
} }
for(int i=0;i<npairs;++i){
for(int j=0;j<NSOMO;++j)
printf(" %d ",detslist[i*NSOMO + j]);
printf("\n");
}
printf(" done detslist npairs=%d NSOMO=%d\n",npairs,NSOMO);
// Now get the addresses // Now get the addresses
int inpdet[NSOMO]; int inpdet[NSOMO];
int phase_cfg_to_qp=1; int phase_cfg_to_qp=1;
int addr = -1; int addr = -1;
for(int i = 0; i < npairs; i++){ for(int i = 0; i < npairs; i++){
for(int j = 0; j < NSOMO; j++) for(int j = 0; j < NSOMO; j++) {
inpdet[j] = detslist[i*NSOMO + j]; inpdet[j] = detslist[i*NSOMO + j];
printf(" %d ",inpdet[j]);
printf("\n-- i=%d j=%d \n",i,j);
}
findAddofDetDriver(dettree, NSOMO, inpdet, &addr); findAddofDetDriver(dettree, NSOMO, inpdet, &addr);
printf("(%d) add=%d\n",i,addr);
// Calculate the phase for cfg to QP2 conversion // Calculate the phase for cfg to QP2 conversion
//get_phase_cfg_to_qp_inpList(inpdet, NSOMO, &phase_cfg_to_qp); //get_phase_cfg_to_qp_inpList(inpdet, NSOMO, &phase_cfg_to_qp);
//rowvec[addr] = 1.0 * phaselist[i]*phase_cfg_to_qp/sqrt(fac); //rowvec[addr] = 1.0 * phaselist[i]*phase_cfg_to_qp/sqrt(fac);
@ -1415,6 +1437,10 @@ void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *
addI = i; addI = i;
getIthBFDriver(&bftree, NSOMO, addI, BF1); getIthBFDriver(&bftree, NSOMO, addI, BF1);
getBFIndexList(NSOMO, BF1, IdxListBF1); getBFIndexList(NSOMO, BF1, IdxListBF1);
printf("ms=%d \n",MS);
for(int j=0;j<NSOMO;++j)
printf(" %d(%d) ",BF1[j],IdxListBF1[j]);
printf("\n");
// Get ith row // Get ith row
@ -1661,6 +1687,12 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
orthoMatrixI = malloc(rowsI*colsI*sizeof(double)); orthoMatrixI = malloc(rowsI*colsI*sizeof(double));
gramSchmidt(overlapMatrixI, rowsI, colsI, orthoMatrixI); gramSchmidt(overlapMatrixI, rowsI, colsI, orthoMatrixI);
for(int i=0;i<rowsI;++i) {
for(int j=0;j<colsI; ++j) {
printf(" %5.3f ",orthoMatrixI[j*rowsI + i]);
}
printf("\n");
}
/*********************************** /***********************************
Doing J Doing J
@ -1680,6 +1712,12 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
gramSchmidt(overlapMatrixJ, rowsJ, colsJ, orthoMatrixJ); gramSchmidt(overlapMatrixJ, rowsJ, colsJ, orthoMatrixJ);
for(int i=0;i<rowsJ;++i) {
for(int j=0;j<colsJ; ++j) {
printf(" %5.3f ",orthoMatrixJ[j*rowsJ + i]);
}
printf("\n");
}
int rowsA = 0; int rowsA = 0;
int colsA = 0; int colsA = 0;