From 4df8a5e0662b30a602c8366510ca4370fb3dde07 Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Fri, 1 Oct 2021 00:23:07 +0200
Subject: [PATCH] Fixed bug in mo_coef dimensions.

---
 org/qmckl_mo.org | 20 +++++++++++---------
 1 file changed, 11 insertions(+), 9 deletions(-)

diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org
index 571c5ff..f6de762 100644
--- a/org/qmckl_mo.org
+++ b/org/qmckl_mo.org
@@ -469,7 +469,7 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
   integer                       :: info_qmckl_dgemm_Gy   
   integer                       :: info_qmckl_dgemm_Gz   
   integer                       :: info_qmckl_dgemm_lap  
-  integer*8                     :: M, N, K, LDA, LDB, LDC
+  integer*8                     :: M, N, K, LDA, LDB, LDC, i,j
 
   integer*8 :: inucl, iprim, iwalk, ielec, ishell
   double precision :: x, y, z, two_a, ar2, r2, v, cutoff
@@ -500,31 +500,31 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
              ! Value
              info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha,     &
                                             ao_vgl(:, ielec, iwalk, 1), LDA, &
-                                            coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8,    &
+                                            coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8,    &
                                             beta,                                       &
                                             mo_vgl(:,ielec,iwalk,1),LDC)
              ! Grad_x
              info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha,     &
                                             ao_vgl(:, ielec, iwalk, 2), LDA, &
-                                            coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8,    &
+                                            coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8,    &
                                             beta,                                       &
                                             mo_vgl(:,ielec,iwalk,2),LDC)
              ! Grad_y
              info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha,     &
                                             ao_vgl(:, ielec, iwalk, 3), LDA, &
-                                            coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8,    &
+                                            coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8,    &
                                             beta,                                       &
                                             mo_vgl(:,ielec,iwalk,3),LDC)
              ! Grad_z
              info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha,     &
                                             ao_vgl(:, ielec, iwalk, 4), LDA, &
-                                            coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8,    &
+                                            coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8,    &
                                             beta,                                       &
                                             mo_vgl(:,ielec,iwalk,4),LDC)
              ! Lapl_z
              info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha,     &
                                             ao_vgl(:, ielec, iwalk, 5), LDA, &
-                                            coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8,    &
+                                            coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8,    &
                                             beta,                                       &
                                             mo_vgl(:,ielec,iwalk,5),LDC)
      end do
@@ -783,7 +783,7 @@ 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);
 
-// Overlap of MOs
+//// 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) {
@@ -793,11 +793,13 @@ assert (rc == QMCKL_SUCCESS);
 //
 //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;
+//for (int j=0; j<mo_num; ++j) {
+//  ovl[i][j] += mo_vgl[0][0][iel][i] * mo_vgl[0][0][iel][j];
 //}
 //}
 //}
+//for (int i=0;i<mo_num-1;++i)
+//  printf("%d) %10.14f (%10.14f)\n",ovl[i][i], ovl[i][i+1]);
 
 
 printf("\n");