Added qmckl_context_touch for benchmarking

org/qmckl_ao.org

@@ -5384,13 +5384,11 @@ qmckl_compute_ao_vgl_hpc (
 
                  switch (nucleus_max_ang_mom[inucl]) {
                  case 0:
-                   for (int64_t il=0 ; il<n ; ++il) {
+                   ao_vgl_1[0] = s1 * f[0];
-                     ao_vgl_1[il] = s1 * f[il];
+                   ao_vgl_2[0] = s2 * f[0];
-                     ao_vgl_2[il] = s2 * f[il];
+                   ao_vgl_3[0] = s3 * f[0];
-                     ao_vgl_3[il] = s3 * f[il];
+                   ao_vgl_4[0] = s4 * f[0];
-                     ao_vgl_4[il] = s4 * f[il];
+                   ao_vgl_5[0] = s5;
-                     ao_vgl_5[il] = s5;
-                   }
                    break;
                  case 1:
                    poly_vgl_1 = &(poly_vgl_l1[0][idx]);

org/qmckl_context.org

@@ -141,15 +141,6 @@ typedef struct qmckl_context_struct {
 } qmckl_context_struct;
    #+end_src
 
-   The context keeps a ``date'' that allows to check which data needs
-   to be recomputed. The date is incremented when the electron
-   coordinates are updated.
-
-   When a new element is added to the context, the functions
-   [[Creation][qmckl_context_create]], [[Destroy][qmckl_context_destroy]] and [[Copy][qmckl_context_copy]]
-   should be updated inorder to make deep copies.
-
-
    A tag is used internally to check if the memory domain pointed
    by a pointer is a valid context. This allows to check that even if
    the pointer associated with a context is non-null, we can still
@@ -185,6 +176,35 @@ qmckl_context qmckl_context_check(const qmckl_context context) {
 }
    #+end_src
 
+   The context keeps a ``date'' that allows to check which data needs
+   to be recomputed. The date is incremented when the context is touched.
+
+   When a new element is added to the context, the functions
+   [[Creation][qmckl_context_create]], [[Destroy][qmckl_context_destroy]] and [[Copy][qmckl_context_copy]]
+   should be updated in order to make deep copies.
+
+   #+begin_src c :comments org :tangle (eval h_func) :noexport
+qmckl_exit_code qmckl_context_touch(const qmckl_context context) ;
+   #+end_src
+
+   #+begin_src c :tangle (eval c)
+qmckl_exit_code qmckl_context_touch(const qmckl_context context) {
+
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_CONTEXT,
+                           "qmckl_context_touch",
+                           NULL);
+  }
+
+  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+
+  ctx->date += 1UL;
+  ctx->point.date += 1UL;
+  return QMCKL_SUCCESS;
+}
+   #+end_src
+
 ** Creation
 
    To create a new context, ~qmckl_context_create()~ should be used.

org/qmckl_point.org

@@ -318,8 +318,17 @@ qmckl_set_point (qmckl_context context,
   ctx->point.num = num;
 
   if (transp == 'T') {
-    memcpy(ctx->point.coord.data, coord, 3*num*sizeof(double));
+    double *a = ctx->point.coord.data;
+#ifdef HAVE_OPENMP
+    #pragma omp for
+#endif
+    for (int64_t i=0 ; i<3*num ; ++i) {
+      a[i] = coord[i];
+    }
   } else {
+#ifdef HAVE_OPENMP
+    #pragma omp for
+#endif
     for (int64_t i=0 ; i<num ; ++i) {
       qmckl_mat(ctx->point.coord, i, 0) = coord[3*i  ];
       qmckl_mat(ctx->point.coord, i, 1) = coord[3*i+1];
@@ -328,8 +337,8 @@ qmckl_set_point (qmckl_context context,
   }
 
  /* Increment the date of the context */
-  ctx->date += 1UL;
+  rc = qmckl_context_touch(context);
-  ctx->point.date = ctx->date;
+  assert (rc == QMCKL_SUCCESS);
 
   return QMCKL_SUCCESS;