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Deactive qr also in CFG utils function.
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@ -255,23 +255,24 @@ void generateAllBFs(int64_t Isomo, int64_t MS, Tree *bftree, int *NBF, int *NSOM
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void ortho_qr_csf(double *overlapMatrix, int lda, double *orthoMatrix, int rows, int cols);
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void ortho_qr_csf(double *overlapMatrix, int lda, double *orthoMatrix, int rows, int cols);
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void gramSchmidt_qp(double *overlapMatrix, int rows, int cols, double *orthoMatrix){
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// QR to orthogonalize CSFs does not work
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int i,j;
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//void gramSchmidt_qp(double *overlapMatrix, int rows, int cols, double *orthoMatrix){
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//for(j=0;j<cols;++j){
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// int i,j;
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// for(i=0;i<rows;++i){
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// //for(j=0;j<cols;++j){
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// printf(" %3.2f ",overlapMatrix[j*rows + i]);
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// // for(i=0;i<rows;++i){
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// }
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// // printf(" %3.2f ",overlapMatrix[j*rows + i]);
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// printf("\n");
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// // }
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//}
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// // printf("\n");
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// Call the function ortho_qr from qp
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// //}
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ortho_qr_csf(overlapMatrix, rows, orthoMatrix, rows, cols);
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// // Call the function ortho_qr from qp
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//for(j=0;j<cols;++j){
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// ortho_qr_csf(overlapMatrix, rows, orthoMatrix, rows, cols);
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// for(i=0;i<rows;++i){
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// //for(j=0;j<cols;++j){
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// printf(" %3.2f ",orthoMatrix[j*rows + i]);
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// // for(i=0;i<rows;++i){
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// }
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// // printf(" %3.2f ",orthoMatrix[j*rows + i]);
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// printf("\n");
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// // }
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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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void gramSchmidt(double *overlapMatrix, int rows, int cols, double *orthoMatrix){
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void gramSchmidt(double *overlapMatrix, int rows, int cols, double *orthoMatrix){
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