From f557035e28b8faa63fcd50d25c1c97bc73a8879f Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Wed, 29 Sep 2021 18:55:02 +0200
Subject: [PATCH] Fixed bug in mo_dims.

---
 org/qmckl_mo.org | 20 +++++++++++++-------
 1 file changed, 13 insertions(+), 7 deletions(-)

diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org
index b923f24..571c5ff 100644
--- a/org/qmckl_mo.org
+++ b/org/qmckl_mo.org
@@ -773,26 +773,32 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
 assert (rc == QMCKL_SUCCESS);
 
 const double  * mo_coefficient          =  &(chbrclf_mo_coef[0]);
-//const int64_t min_num = (((chbrclf_ao_num) < (mo_num)) ? (chbrclf_ao_num) : (mo_num));
-//for (int i=0; i<min_num; ++i) {
-//  mo_coefficient[i][i] = 1.0;
-//}
 
 rc = qmckl_set_mo_basis_coefficient(context, mo_coefficient);
 assert (rc == QMCKL_SUCCESS);
 
 assert(qmckl_mo_basis_provided(context));
 
-double mo_vgl[5][walk_num][elec_num][chbrclf_ao_num];
+double mo_vgl[5][walk_num][elec_num][chbrclf_mo_num];
 rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0]));
 assert (rc == QMCKL_SUCCESS);
 
-//double ovl = 0.0;
-//for (int i=0; i<ao_num; ++i) {
+// Overlap of MOs
+//double ovl[mo_num][mo_num];
+//for (int i=0; i<mo_num; ++i) {
+//for (int j=0; j<mo_num; ++j) {
+//  ovl[i][j] = 0.0;
+//}
+//}
+//
+//for (int iel=0;iel<elec_num;++iel){
+//for (int i=0; i<mo_num; ++i) {
 //for (int i=0; i<mo_num; ++i) {
 //  mo_coefficient[i][i] = 1.0;
 //}
 //}
+//}
+
 
 printf("\n");
 printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]);