From cd6de216b886531f1d114194f6cefc2fb5a555e1 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 29 Jun 2022 13:59:09 +0200
Subject: [PATCH] Memory alignment in qmckl_malloc

---
 org/qmckl_ao.org     | 6 +++---
 org/qmckl_memory.org | 4 ++++
 2 files changed, 7 insertions(+), 3 deletions(-)

diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org
index 2f02ce8..2e262b7 100644
--- a/org/qmckl_ao.org
+++ b/org/qmckl_ao.org
@@ -6536,7 +6536,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
 
 
         /* --- */
-        switch (512) {
+        switch (8) {
         case(5):
 
           for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
@@ -6556,7 +6556,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
 
           for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
 #ifdef HAVE_OPENMP
-#pragma omp simd simdlen(8)
+#pragma omp simd
 #endif
             for (int j=0 ; j<8 ; ++j) {
               ce_mat[i][j] = 0.;
@@ -6564,7 +6564,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
             for (int k=0 ; k<nidx; ++k) {
               const double cm = coef_mat[inucl][i][k];
 #ifdef HAVE_OPENMP
-#pragma omp simd simdlen(8)
+#pragma omp simd
 #endif
               for (int j=0 ; j<8 ; ++j) {
                 ce_mat[i][j] += cm * exp_mat[k][j];
diff --git a/org/qmckl_memory.org b/org/qmckl_memory.org
index 1bc7006..acf2433 100644
--- a/org/qmckl_memory.org
+++ b/org/qmckl_memory.org
@@ -119,7 +119,11 @@ void* qmckl_malloc(qmckl_context context, const qmckl_memory_info_struct info) {
   qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
 
   /* Allocate memory and zero it */
+#ifdef HAVE_HPC
+  void * pointer = aligned_alloc(64, ((info.size+64) >> 6) << 6 );
+#else
   void * pointer = malloc(info.size);
+#endif
   if (pointer == NULL) {
     return NULL;
   }