From 3e44e79be5000dbc6ae791f78ffec721a953c503 Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Thu, 3 Nov 2022 15:38:05 +0100
Subject: [PATCH] Deactive qr also in CFG utils function.

---
 src/csf/cfgCI_utils.c | 35 ++++++++++++++++++-----------------
 1 file changed, 18 insertions(+), 17 deletions(-)

diff --git a/src/csf/cfgCI_utils.c b/src/csf/cfgCI_utils.c
index 76b64dd0..3510db37 100644
--- a/src/csf/cfgCI_utils.c
+++ b/src/csf/cfgCI_utils.c
@@ -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 gramSchmidt_qp(double *overlapMatrix, int rows, int cols, double *orthoMatrix){
-  int i,j;
-  //for(j=0;j<cols;++j){
-  //  for(i=0;i<rows;++i){
-  //    printf(" %3.2f ",overlapMatrix[j*rows + i]);
-  //  }
-  //  printf("\n");
-  //}
-  // Call the function ortho_qr from qp
-  ortho_qr_csf(overlapMatrix, rows, orthoMatrix, rows, cols);
-  //for(j=0;j<cols;++j){
-  //  for(i=0;i<rows;++i){
-  //    printf(" %3.2f ",orthoMatrix[j*rows + i]);
-  //  }
-  //  printf("\n");
-  //}
-}
+// QR to orthogonalize CSFs does not work
+//void gramSchmidt_qp(double *overlapMatrix, int rows, int cols, double *orthoMatrix){
+//  int i,j;
+//  //for(j=0;j<cols;++j){
+//  //  for(i=0;i<rows;++i){
+//  //    printf(" %3.2f ",overlapMatrix[j*rows + i]);
+//  //  }
+//  //  printf("\n");
+//  //}
+//  // Call the function ortho_qr from qp
+//  ortho_qr_csf(overlapMatrix, rows, orthoMatrix, rows, cols);
+//  //for(j=0;j<cols;++j){
+//  //  for(i=0;i<rows;++i){
+//  //    printf(" %3.2f ",orthoMatrix[j*rows + i]);
+//  //  }
+//  //  printf("\n");
+//  //}
+//}
 
 void gramSchmidt(double *overlapMatrix, int rows, int cols, double *orthoMatrix){