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Deactive qr also in CFG utils function.

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v1j4y 2022-11-03 15:38:05 +01:00
parent 90f78a9b78
commit 3e44e79be5
1 changed files with 18 additions and 17 deletions
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35
src/csf/cfgCI_utils.c
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@ -255,23 +255,24 @@ void generateAllBFs(int64_t Isomo, int64_t MS, Tree *bftree, int *NBF, int *NSOM
void ortho_qr_csf(double *overlapMatrix, int lda, double *orthoMatrix, int rows, int cols); void ortho_qr_csf(double *overlapMatrix, int lda, double *orthoMatrix, int rows, int cols);
void gramSchmidt_qp(double *overlapMatrix, int rows, int cols, double *orthoMatrix){ // QR to orthogonalize CSFs does not work
int i,j; //void gramSchmidt_qp(double *overlapMatrix, int rows, int cols, double *orthoMatrix){
//for(j=0;j<cols;++j){ // int i,j;
// for(i=0;i<rows;++i){ // //for(j=0;j<cols;++j){
// printf(" %3.2f ",overlapMatrix[j*rows + i]); // // for(i=0;i<rows;++i){
// } // // printf(" %3.2f ",overlapMatrix[j*rows + i]);
// printf("\n"); // // }
//} // // printf("\n");
// Call the function ortho_qr from qp // //}
ortho_qr_csf(overlapMatrix, rows, orthoMatrix, rows, cols); // // Call the function ortho_qr from qp
//for(j=0;j<cols;++j){ // ortho_qr_csf(overlapMatrix, rows, orthoMatrix, rows, cols);
// for(i=0;i<rows;++i){ // //for(j=0;j<cols;++j){
// printf(" %3.2f ",orthoMatrix[j*rows + i]); // // for(i=0;i<rows;++i){
// } // // printf(" %3.2f ",orthoMatrix[j*rows + i]);
// printf("\n"); // // }
//} // // printf("\n");
} // //}
//}
void gramSchmidt(double *overlapMatrix, int rows, int cols, double *orthoMatrix){ void gramSchmidt(double *overlapMatrix, int rows, int cols, double *orthoMatrix){