From 25bb2fd97eb0673c696f095616f35d286731b2db Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Mon, 27 Sep 2021 23:36:11 +0200
Subject: [PATCH] Fixed dimensions in call to DGEMM. #32

---
 org/qmckl_blas.org |  2 +-
 org/qmckl_mo.org   | 30 ++++++++++++++++--------------
 2 files changed, 17 insertions(+), 15 deletions(-)

diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org
index 4bb7384..9cc1df1 100644
--- a/org/qmckl_blas.org
+++ b/org/qmckl_blas.org
@@ -252,7 +252,7 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C)
 
   TransA = .False.
   TransB = .False. 
-  m = 5_8
+  m = 1_8
   k = 4_8
   n = 6_8
   LDA = m
diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org
index ab311e3..66c7b33 100644
--- a/org/qmckl_mo.org
+++ b/org/qmckl_mo.org
@@ -489,41 +489,44 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
   ! TODO : Use numerical precision here
   cutoff = -dlog(1.d-15)
   M = 1_8
-  N = 1_8
-  K = mo_num * 1_8
+  N = mo_num * 1_8
+  K = ao_num * 1_8
+  LDA = M
+  LDB = K
+  LDC = M
 
   do iwalk = 1, walk_num
      do ielec = 1, elec_num
              ! Value
              info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha,     &
-                                            ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, &
+                                            ao_vgl(:, ielec, iwalk, 1), LDA, &
                                             coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8,    &
                                             beta,                                       &
-                                            mo_vgl(:,ielec,iwalk,1),1_8)
+                                            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), size(ao_vgl,1) * 1_8, &
+                                            ao_vgl(:, ielec, iwalk, 2), LDA, &
                                             coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8,    &
                                             beta,                                       &
-                                            mo_vgl(:,ielec,iwalk,2),1_8)
+                                            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), size(ao_vgl,1) * 1_8, &
+                                            ao_vgl(:, ielec, iwalk, 3), LDA, &
                                             coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8,    &
                                             beta,                                       &
-                                            mo_vgl(:,ielec,iwalk,3),1_8)
+                                            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), size(ao_vgl,1) * 1_8, &
+                                            ao_vgl(:, ielec, iwalk, 4), LDA, &
                                             coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8,    &
                                             beta,                                       &
-                                            mo_vgl(:,ielec,iwalk,4),1_8)
+                                            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), size(ao_vgl,1) * 1_8, &
+                                            ao_vgl(:, ielec, iwalk, 5), LDA, &
                                             coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8,    &
                                             beta,                                       &
-                                            mo_vgl(:,ielec,iwalk,5),1_8)
+                                            mo_vgl(:,ielec,iwalk,5),LDC)
      end do
   end do
 
@@ -782,8 +785,7 @@ assert(qmckl_mo_basis_provided(context));
 
 double mo_vgl[5][walk_num][elec_num][chbrclf_ao_num];
 rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0]));
-//assert (rc == QMCKL_SUCCESS);
-
+assert (rc == QMCKL_SUCCESS);
 
 printf("\n");
 printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]);