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Added bug fixes for open-shell.
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@ -68,10 +68,16 @@ 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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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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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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@ -328,10 +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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@ -342,14 +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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@ -1297,12 +1306,16 @@ 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*NSOMO + 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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@ -1425,6 +1438,11 @@ 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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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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// Garbage collection
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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 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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bftree->rootNode->addr += 1;
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return;
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}
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// Call 0 branch
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if(((*inode)->C0) == NULL && izeros+1 <= zeromax){
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((*inode)->C0) = malloc(sizeof(Node));
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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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if(izeros+1 <= zeromax){
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if(((*inode)->C0) == NULL){
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((*inode)->C0) = malloc(sizeof(Node));
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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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else buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
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// Call 1 branch
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if(((*inode)->C1) == NULL && icpl-1 >= 0){
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((*inode)->C1) = malloc(sizeof(Node));
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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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if(icpl-1 >=0){
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if(((*inode)->C1) == NULL){
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((*inode)->C1) = malloc(sizeof(Node));
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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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else buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
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return;
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}
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