From 511eba58430cc1e448f64fc83ab63c15e6b1eb71 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 5 Apr 2022 09:56:13 +0200
Subject: [PATCH] Fixed dgemm bug

---
 org/qmckl_jastrow.org | 28 +++++++++++++++-------------
 1 file changed, 15 insertions(+), 13 deletions(-)

diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org
index 659f23a..5d600f6 100644
--- a/org/qmckl_jastrow.org
+++ b/org/qmckl_jastrow.org
@@ -5432,18 +5432,19 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc (
   const int64_t LDB = elec_num;
   const int64_t LDC = elec_num;
 
+  const int64_t af = elec_num*elec_num;
+  const int64_t bf = elec_num*nucl_num*(cord_num+1);
+  const int64_t cf = bf;
+
   for (int64_t nw=0; nw < walk_num; ++nw) {
     for (int64_t i=0; i<cord_num; ++i){
     info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha,     \
-                 //    &een_rescaled_e[0+0*elec_num+i*elec_num*elec_num+nw*elec_num*elec_num*(cord_num+1)], 
-                       &(een_rescaled_e[             i*elec_num*elec_num+nw*elec_num*elec_num*(cord_num+1)]), \
+                       &(een_rescaled_e[af*(i+nw*(cord_num+1))]), \
                        LDA,                                        \
-                 //    &een_rescaled_n[0+0*elec_num+0*elec_num*nucl_num+nw*elec_num*nucl_num*(cord_num+1)], 
-                       &(een_rescaled_n[                                 nw*elec_num*nucl_num*(cord_num+1)]), \
+                       &(een_rescaled_n[bf*nw]), \
                        LDB,                                        \
                        beta,                                       \
-                 //    &tmp_c[0+0*elec_num+0*elec_num*nucl_num+i*elec_num*nucl_num*(cord_num+1)+nw*elec_num*nucl_num*(cord_num+1)*cord_num], 
-                       &(tmp_c[                                 i*elec_num*nucl_num*(cord_num+1)+nw*elec_num*nucl_num*(cord_num+1)*cord_num]), \
+                       &(tmp_c[cf*(i+nw*cord_num)]), \
                        LDC);
     }
   }
@@ -5677,18 +5678,19 @@ qmckl_exit_code qmckl_compute_dtmp_c_hpc (const qmckl_context context,
   const int64_t LDB = elec_num;
   const int64_t LDC = 4*elec_num;
 
+  const int64_t af = elec_num*elec_num*4;
+  const int64_t bf = elec_num*nucl_num*(cord_num+1);
+  const int64_t cf = elec_num*4*nucl_num*(cord_num+1);
+
   for (int64_t nw=0; nw < walk_num; ++nw) {
-    for (int64_t i=0; nw < cord_num; ++i) {
+    for (int64_t i=0; i < cord_num; ++i) {
       info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha,        \
-              //&een_rescaled_e_deriv_e[0+0*elec_num+0*elec_num*4+i*elec_num*4*elec_num+nw*elec_num*4*elec_num*(cord_num+1)], 
-                &(een_rescaled_e_deriv_e[i*elec_num*4*elec_num+nw*elec_num*4*elec_num*(cord_num+1)]), \
+                &(een_rescaled_e_deriv_e[af*(i+nw*(cord_num+1))]), \
                 LDA,                                               \
-              //&een_rescaled_n[0+0*elec_num+0*elec_num*nucl_num+nw*elec_num*nucl_num*(cord_num+1)],  
-                &(een_rescaled_n[nw*elec_num*nucl_num*(cord_num+1)]),   \
+                &(een_rescaled_n[bf*nw]),   \
                 LDB,                                               \
                 beta,                                              \
-              //&dtmp_c[0+0*elec_num+0*elec_num*4+0*elec_num*4*nucl_num+i*elec_num*4*nucl_num*(cord_num+1)+nw*elec_num*4*nucl_num*(cord_num+1)*cord_num], 
-                &(dtmp_c[i*elec_num*4*nucl_num*(cord_num+1)+nw*elec_num*4*nucl_num*(cord_num+1)*cord_num]), \
+                &(dtmp_c[cf*(i+nw*cord_num)]), \
                 LDC);
     }
   }