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Open-Shell CSF: Fix bug in convertCSFtoDetBasis.
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@ -334,10 +334,21 @@ void convertCSFtoDetBasis(int64_t Isomo, int MS, int rowsmax, int colsmax, doubl
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Get Overlap
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************************************/
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// Fill matrix
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int rowsbftodetI, colsbftodetI;
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/***********************************
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Get BFtoDeterminant Matrix
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************************************/
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printf("In convertcsftodet\n");
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convertBFtoDetBasis(Isomo, MS, &bftodetmatrixI, &rowsbftodetI, &colsbftodetI);
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int rowsI = 0;
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int colsI = 0;
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getOverlapMatrix(Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
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//getOverlapMatrix(Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
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getOverlapMatrix_withDet(bftodetmatrixI, rowsbftodetI, colsbftodetI, Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
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/***********************************
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@ -348,14 +359,6 @@ void convertCSFtoDetBasis(int64_t Isomo, int MS, int rowsmax, int colsmax, doubl
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gramSchmidt(overlapMatrixI, rowsI, colsI, orthoMatrixI);
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/***********************************
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Get BFtoDeterminant Matrix
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************************************/
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int rowsbftodetI, colsbftodetI;
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convertBFtoDetBasis(Isomo, MS, &bftodetmatrixI, &rowsbftodetI, &colsbftodetI);
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/***********************************
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Get Final CSF to Det Matrix
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************************************/
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@ -1305,7 +1308,7 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
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donepq[i] = 0.0;
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for(int i=0;i<npairs;++i){
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for(int j=0;j<NSOMO;++j)
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detslist[i*npairs + j]=0;
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detslist[i*NSOMO + j]=0;
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}
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for(int i = 0; i < NSOMO; i++){
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@ -1337,8 +1340,11 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
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for(int i = 0; i < npairs; i++){
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for(int j = 0; j < NSOMO; j++) {
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inpdet[j] = detslist[i*NSOMO + j];
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printf(" %d ",inpdet[j]);
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}
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printf("\n");
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findAddofDetDriver(dettree, NSOMO, inpdet, &addr);
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printf("(%d) - addr = %d\n",i,addr);
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// Calculate the phase for cfg to QP2 conversion
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//get_phase_cfg_to_qp_inpList(inpdet, NSOMO, &phase_cfg_to_qp);
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//rowvec[addr] = 1.0 * phaselist[i]*phase_cfg_to_qp/sqrt(fac);
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