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Open-Shell CSF: Fix bug in getbftodetfunction.
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@ -68,12 +68,18 @@ void getBFIndexList(int NSOMO, int *BF1, int *IdxListBF1){
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break;
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}
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}
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if(countN1 <= 0){
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BFcopy[Iidx] = -1;
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IdxListBF1[Iidx] = Iidx;
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}
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else{
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BFcopy[Iidx] = -1;
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BFcopy[Jidx] = -1;
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IdxListBF1[Jidx] = Iidx;
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IdxListBF1[Iidx] = Jidx;
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}
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}
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}
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}
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@ -1297,16 +1303,21 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
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double fac = 1.0;
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for(int i = 0; i < NSOMO; i++)
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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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}
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for(int i = 0; i < NSOMO; i++){
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idxp = BF1[i];
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idxq = BF1[idxp];
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// Do one pair only once
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if(donepq[idxp] > 0.0 || donepq[idxq] > 0.0) continue;
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if(donepq[idxp] > 0.0 || donepq[idxq] > 0.0 || idxp == idxq) continue;
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fac *= 2.0;
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donepq[idxp] = 1.0;
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donepq[idxq] = 1.0;
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for(int j = 0; j < npairs; j = j + shft){
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printf("i=%d j=%d (%d,%d)\n",i,j,idxp,idxq);
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for(int k = 0; k < shft/2; k++){
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detslist[(k+j)*NSOMO + idxp] = 1;
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detslist[(k+j)*NSOMO + idxq] = 0;
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@ -1319,15 +1330,26 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
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}
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shft /= 2;
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}
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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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printf(" %d ",detslist[i*NSOMO + j]);
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printf("\n");
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}
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printf(" done detslist npairs=%d NSOMO=%d\n",npairs,NSOMO);
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// Now get the addresses
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int inpdet[NSOMO];
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int phase_cfg_to_qp=1;
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int addr = -1;
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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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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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printf("\n-- i=%d j=%d \n",i,j);
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}
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findAddofDetDriver(dettree, NSOMO, inpdet, &addr);
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printf("(%d) add=%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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@ -1415,6 +1437,10 @@ void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *
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addI = i;
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getIthBFDriver(&bftree, NSOMO, addI, BF1);
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getBFIndexList(NSOMO, BF1, IdxListBF1);
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printf("ms=%d \n",MS);
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for(int j=0;j<NSOMO;++j)
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printf(" %d(%d) ",BF1[j],IdxListBF1[j]);
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printf("\n");
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// Get ith row
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@ -1661,6 +1687,12 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
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orthoMatrixI = malloc(rowsI*colsI*sizeof(double));
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gramSchmidt(overlapMatrixI, rowsI, colsI, orthoMatrixI);
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for(int i=0;i<rowsI;++i) {
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for(int j=0;j<colsI; ++j) {
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printf(" %5.3f ",orthoMatrixI[j*rowsI + i]);
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}
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printf("\n");
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}
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/***********************************
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Doing J
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@ -1680,6 +1712,12 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
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gramSchmidt(overlapMatrixJ, rowsJ, colsJ, orthoMatrixJ);
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for(int i=0;i<rowsJ;++i) {
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for(int j=0;j<colsJ; ++j) {
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printf(" %5.3f ",orthoMatrixJ[j*rowsJ + i]);
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}
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printf("\n");
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}
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int rowsA = 0;
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int colsA = 0;
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