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https://github.com/QuantumPackage/qp2.git
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Open-Shell CSF: Fix bug in build csftree.
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4ccaa8f695
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@ -1317,7 +1317,6 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
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donepq[idxp] = 1.0;
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donepq[idxp] = 1.0;
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donepq[idxq] = 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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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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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 + idxp] = 1;
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detslist[(k+j)*NSOMO + idxq] = 0;
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detslist[(k+j)*NSOMO + idxq] = 0;
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@ -1330,14 +1329,7 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
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}
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}
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shft /= 2;
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shft /= 2;
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}
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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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// Now get the addresses
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int inpdet[NSOMO];
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int inpdet[NSOMO];
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int phase_cfg_to_qp=1;
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int phase_cfg_to_qp=1;
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@ -1345,11 +1337,8 @@ 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 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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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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}
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findAddofDetDriver(dettree, NSOMO, inpdet, &addr);
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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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// 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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//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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//rowvec[addr] = 1.0 * phaselist[i]*phase_cfg_to_qp/sqrt(fac);
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@ -1437,11 +1426,6 @@ void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *
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addI = i;
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addI = i;
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getIthBFDriver(&bftree, NSOMO, addI, BF1);
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getIthBFDriver(&bftree, NSOMO, addI, BF1);
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getBFIndexList(NSOMO, BF1, IdxListBF1);
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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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// Get ith row
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getbftodetfunction(&dettree, NSOMO, MS, IdxListBF1, rowvec);
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getbftodetfunction(&dettree, NSOMO, MS, IdxListBF1, rowvec);
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@ -1451,6 +1435,11 @@ void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *
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for(int k=0;k<ndets;k++)
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for(int k=0;k<ndets;k++)
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rowvec[k]=0.0;
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rowvec[k]=0.0;
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for(int j=0;j<NSOMO;++j){
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BF1[j]=0;
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IdxListBF1[j]=0;
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}
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}
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}
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// Garbage collection
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// Garbage collection
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@ -1687,12 +1676,6 @@ 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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orthoMatrixI = malloc(rowsI*colsI*sizeof(double));
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gramSchmidt(overlapMatrixI, rowsI, colsI, orthoMatrixI);
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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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/***********************************
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Doing J
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Doing J
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@ -1712,13 +1695,6 @@ 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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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 rowsA = 0;
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int colsA = 0;
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int colsA = 0;
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@ -17,27 +17,31 @@ void buildTree(Tree *bftree,
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if(isomo > NSOMOMax || icpl < 0 || izeros > zeromax ) return;
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if(isomo > NSOMOMax || icpl < 0 || izeros > zeromax ) return;
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// If we find a valid BF assign its address
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// If we find a valid BF assign its address
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if(isomo == NSOMOMax){
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if(isomo == NSOMOMax && icpl == MSmax){
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(*inode)->addr = bftree->rootNode->addr;
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(*inode)->addr = bftree->rootNode->addr;
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bftree->rootNode->addr += 1;
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bftree->rootNode->addr += 1;
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return;
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return;
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}
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}
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// Call 0 branch
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// Call 0 branch
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if(((*inode)->C0) == NULL && izeros+1 <= zeromax){
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if(izeros+1 <= zeromax){
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((*inode)->C0) = malloc(sizeof(Node));
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if(((*inode)->C0) == NULL){
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(*(*inode)->C0) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 0, .iSOMO = isomo };
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((*inode)->C0) = malloc(sizeof(Node));
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buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
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(*(*inode)->C0) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 0, .iSOMO = isomo };
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buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
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}
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else buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
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}
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}
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else buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
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// Call 1 branch
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// Call 1 branch
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if(((*inode)->C1) == NULL && icpl-1 >= 0){
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if(icpl-1 >=0){
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((*inode)->C1) = malloc(sizeof(Node));
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if(((*inode)->C1) == NULL){
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(*(*inode)->C1) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 1, .iSOMO = isomo };
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((*inode)->C1) = malloc(sizeof(Node));
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buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
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(*(*inode)->C1) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 1, .iSOMO = isomo };
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buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
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}
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else buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
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}
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}
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else buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
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return;
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return;
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}
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}
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