From 21a9d6c51e81fdbbb5eaf29625f73a2ae1fe10ac Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sat, 9 Jul 2022 11:17:52 +0200
Subject: [PATCH 1/3] mask in MOs

---
 org/qmckl_mo.org | 16 +++++++++++++---
 1 file changed, 13 insertions(+), 3 deletions(-)

diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org
index 3e21623..68e6305 100644
--- a/org/qmckl_mo.org
+++ b/org/qmckl_mo.org
@@ -305,6 +305,13 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
  }
 
 qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
+
+if (!(ctx->mo_basis.uninitialized & mask)) {
+    return qmckl_failwith( context,
+                           QMCKL_ALREADY_SET,
+                           "qmckl_set_mo_*",
+                           NULL);
+ }
    #+end_src
 
    #+NAME:post
@@ -320,6 +327,9 @@ return QMCKL_SUCCESS;
 
    #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
 qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t mo_num) {
+
+  int32_t mask = 1 ;
+
   <<pre>>
 
   if (mo_num <= 0) {
@@ -329,17 +339,17 @@ qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t m
                            "mo_num <= 0");
   }
 
-  int32_t mask = 1 ;
   ctx->mo_basis.mo_num = mo_num;
 
   <<post>>
 }
 
 qmckl_exit_code  qmckl_set_mo_basis_coefficient(qmckl_context context, const double* coefficient) {
-  <<pre>>
-
+  
   int32_t mask = 1 << 1;
 
+  <<pre>>
+
   if (ctx->mo_basis.coefficient != NULL) {
     qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
     if (rc != QMCKL_SUCCESS) {

From 8ee9e9dcca6c8b313ef504918ea0136372caa775 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sat, 9 Jul 2022 11:34:38 +0200
Subject: [PATCH 2/3] check mask in jastrow

---
 org/qmckl_ao.org      |  2 +-
 org/qmckl_jastrow.org | 34 +++++++++++++++++++++++-----------
 org/qmckl_mo.org      |  2 +-
 3 files changed, 25 insertions(+), 13 deletions(-)

diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org
index f50dd1c..e61dfa4 100644
--- a/org/qmckl_ao.org
+++ b/org/qmckl_ao.org
@@ -367,7 +367,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
 
 qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
 
-if (!(ctx->ao_basis.uninitialized & mask)) {
+if (mask != 0 && !(ctx->ao_basis.uninitialized & mask)) {
     return qmckl_failwith( context,
                            QMCKL_ALREADY_SET,
                            "qmckl_set_ao_*",
diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org
index 5fe060a..ca94399 100644
--- a/org/qmckl_jastrow.org
+++ b/org/qmckl_jastrow.org
@@ -407,7 +407,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
   qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
   assert (ctx != NULL);
 
-  ctx->jastrow.uninitialized = (1 << 5) - 1;
+  ctx->jastrow.uninitialized = (1 << 6) - 1;
 
   /* Default values */
 
@@ -746,6 +746,14 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
  }
 
 qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
+
+if (mask != 0 && !(ctx->jastrow.uninitialized & mask)) {
+  printf("%d %d\n", mask, ctx->jastrow.uninitialized );
+    return qmckl_failwith( context,
+                           QMCKL_ALREADY_SET,
+                           "qmckl_set_jastrow_*",
+                           NULL);
+ }
    #+end_src
 
    #+NAME:post2
@@ -768,6 +776,9 @@ qmckl_set_jastrow_ord_num(qmckl_context context,
                           const int64_t bord_num,
                           const int64_t cord_num)
 {
+
+  int32_t mask = 1 << 0;
+
 <<pre2>>
 
   if (aord_num <= 0) {
@@ -791,7 +802,6 @@ qmckl_set_jastrow_ord_num(qmckl_context context,
                            "cord_num <= 0");
   }
 
-  int32_t mask = 1 << 0;
   ctx->jastrow.aord_num = aord_num;
   ctx->jastrow.bord_num = bord_num;
   ctx->jastrow.cord_num = cord_num;
@@ -803,6 +813,8 @@ qmckl_set_jastrow_ord_num(qmckl_context context,
 qmckl_exit_code
 qmckl_set_jastrow_type_nucl_num(qmckl_context context, const int64_t type_nucl_num)
 {
+  int32_t mask = 1 << 1;
+
 <<pre2>>
 
   if (type_nucl_num <= 0) {
@@ -812,7 +824,6 @@ qmckl_set_jastrow_type_nucl_num(qmckl_context context, const int64_t type_nucl_n
                            "type_nucl_num < 0");
   }
 
-  int32_t mask = 1 << 1;
   ctx->jastrow.type_nucl_num = type_nucl_num;
 
   <<post2>>
@@ -824,10 +835,11 @@ qmckl_set_jastrow_type_nucl_vector(qmckl_context context,
                                    int64_t const * type_nucl_vector,
                                    const int64_t nucl_num)
 {
-<<pre2>>
 
   int32_t mask = 1 << 2;
 
+<<pre2>>
+
   int64_t type_nucl_num;
   qmckl_exit_code rc = qmckl_get_jastrow_type_nucl_num(context, &type_nucl_num);
   if (rc != QMCKL_SUCCESS) return rc;
@@ -879,10 +891,10 @@ qmckl_set_jastrow_aord_vector(qmckl_context context,
                               double const * aord_vector,
                               const int64_t size_max)
 {
-<<pre2>>
-
   int32_t mask = 1 << 3;
 
+<<pre2>>
+
   int64_t aord_num;
   qmckl_exit_code rc = qmckl_get_jastrow_aord_num(context, &aord_num);
   if (rc != QMCKL_SUCCESS) return rc;
@@ -946,10 +958,10 @@ qmckl_set_jastrow_bord_vector(qmckl_context context,
                               double const * bord_vector,
                               const int64_t size_max)
 {
-<<pre2>>
-
   int32_t mask = 1 << 4;
 
+<<pre2>>
+
   int64_t bord_num;
   qmckl_exit_code rc = qmckl_get_jastrow_bord_num(context, &bord_num);
   if (rc != QMCKL_SUCCESS) return rc;
@@ -1009,10 +1021,10 @@ qmckl_set_jastrow_cord_vector(qmckl_context context,
                               double const * cord_vector,
                               const int64_t size_max)
 {
-<<pre2>>
-
   int32_t mask = 1 << 5;
 
+<<pre2>>
+
   qmckl_exit_code rc = qmckl_provide_dim_cord_vect(context);
   if (rc != QMCKL_SUCCESS) return rc;
 
@@ -1042,7 +1054,7 @@ qmckl_set_jastrow_cord_vector(qmckl_context context,
     rc = qmckl_free(context, ctx->jastrow.cord_vector);
     if (rc != QMCKL_SUCCESS) {
       return qmckl_failwith( context, rc,
-                             "qmckl_set_ord_vector",
+                             "qmckl_set_cord_vector",
                              NULL);
     }
   }
diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org
index 68e6305..f9ae16e 100644
--- a/org/qmckl_mo.org
+++ b/org/qmckl_mo.org
@@ -306,7 +306,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
 
 qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
 
-if (!(ctx->mo_basis.uninitialized & mask)) {
+if (mask != 0 && !(ctx->mo_basis.uninitialized & mask)) {
     return qmckl_failwith( context,
                            QMCKL_ALREADY_SET,
                            "qmckl_set_mo_*",

From e08456bd61275735386382f8ad79eb74d45e324c Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sat, 9 Jul 2022 13:11:20 +0200
Subject: [PATCH 3/3] Introduced write_provider org functions

---
 org/qmckl_ao.org    | 150 ++++++++++++++++++++++++++++----------
 org/qmckl_mo.org    |   4 +-
 org/qmckl_point.org |  22 ++++--
 tools/lib.org       | 171 +++++++++++++++++++++++++++++++++++++++++---
 4 files changed, 291 insertions(+), 56 deletions(-)

diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org
index e61dfa4..f28ea8b 100644
--- a/org/qmckl_ao.org
+++ b/org/qmckl_ao.org
@@ -3140,7 +3140,7 @@ qmckl_get_ao_basis_ao_value (qmckl_context context,
 
   qmckl_exit_code rc;
 
-  rc = qmckl_provide_ao_value(context);
+  rc = qmckl_provide_ao_basis_ao_value(context);
   if (rc != QMCKL_SUCCESS) return rc;
 
   qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
@@ -3216,7 +3216,7 @@ qmckl_get_ao_basis_ao_value_inplace (qmckl_context context,
 
   ctx->ao_basis.ao_value = ao_value;
 
-  rc = qmckl_provide_ao_value(context);
+  rc = qmckl_provide_ao_basis_ao_value(context);
   if (rc != QMCKL_SUCCESS) return rc;
 
   ctx->ao_basis.ao_value = old_array;
@@ -3624,18 +3624,26 @@ end function qmckl_compute_ao_basis_primitive_gaussian_vgl_f
 
 *** Provide                                                        :noexport:
 
-    #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
-qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context);
-    #+end_src
+#+CALL: write_provider_header( group="ao_basis", data="primitive_vgl" )
 
-    #+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
+#+RESULTS:
+#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :export none
+qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context);
+#+end_src
+
+#+CALL: write_provider_pre( group="ao_basis", data="primitive_vgl", dimension="ctx->ao_basis.prim_num * 5 * ctx->point.num")
+
+#+RESULTS:
+#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
 qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
 {
 
+  qmckl_exit_code rc;
+
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
     return qmckl_failwith( context,
                            QMCKL_INVALID_CONTEXT,
-                           "qmckl_provide_get_ao_basis_primitive_vgl",
+                           "qmckl_provide_ao_basis_primitive_vgl",
                            NULL);
   }
 
@@ -3645,19 +3653,26 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
   if (!ctx->ao_basis.provided) {
     return qmckl_failwith( context,
                            QMCKL_NOT_PROVIDED,
-                           "qmckl_ao_basis_primitive_vgl",
+                           "qmckl_provide_ao_basis_primitive_vgl",
                            NULL);
   }
 
   /* Compute if necessary */
   if (ctx->point.date > ctx->ao_basis.primitive_vgl_date) {
 
+    if (ctx->point.alloc_date > ctx->ao_basis.primitive_vgl_date) {
+      if (ctx->ao_basis.primitive_vgl != NULL) {
+        rc = qmckl_free(context, ctx->ao_basis.primitive_vgl);
+        assert (rc == QMCKL_SUCCESS);
+        ctx->ao_basis.primitive_vgl = NULL;
+      }
+    }
+
     /* Allocate array */
     if (ctx->ao_basis.primitive_vgl == NULL) {
 
       qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-      mem_info.size = ctx->ao_basis.prim_num * 5 * ctx->point.num *
-        sizeof(double);
+      mem_info.size = ctx->ao_basis.prim_num * 5 * ctx->point.num * sizeof(double);
       double* primitive_vgl = (double*) qmckl_malloc(context, mem_info);
 
       if (primitive_vgl == NULL) {
@@ -3669,7 +3684,9 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
       ctx->ao_basis.primitive_vgl = primitive_vgl;
     }
 
-    qmckl_exit_code rc;
+#+end_src
+
+    #+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
     if (ctx->ao_basis.type == 'G') {
       rc = qmckl_compute_ao_basis_primitive_gaussian_vgl(context,
                                                          ctx->ao_basis.prim_num,
@@ -3686,16 +3703,22 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
                              "compute_ao_basis_primitive_vgl",
                              "Not yet implemented");
     }
+    #+end_src
+
+#+CALL: write_provider_post( group="ao_basis", data="shell_vgl" )
+
+#+RESULTS:
+#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
     if (rc != QMCKL_SUCCESS) {
       return rc;
     }
 
-    ctx->ao_basis.primitive_vgl_date = ctx->date;
+    ctx->ao_basis.shell_vgl_date = ctx->date;
   }
 
   return QMCKL_SUCCESS;
 }
-    #+end_src
+#+end_src
 
 *** Test                                                           :noexport:
 
@@ -4030,14 +4053,22 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
 
 *** Provide                                                        :noexport:
 
-    #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
-qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context);
-    #+end_src
+#+CALL: write_provider_header( group="ao_basis", data="shell_vgl" )
 
-    #+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
+#+RESULTS:
+#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :export none
+qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context);
+#+end_src
+
+#+CALL: write_provider_pre( group="ao_basis", data="shell_vgl", dimension="ctx->ao_basis.shell_num * 5 * ctx->point.num")
+
+#+RESULTS:
+#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
 qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
 {
 
+  qmckl_exit_code rc;
+
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
     return qmckl_failwith( context,
                            QMCKL_INVALID_CONTEXT,
@@ -4058,6 +4089,14 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
   /* Compute if necessary */
   if (ctx->point.date > ctx->ao_basis.shell_vgl_date) {
 
+    if (ctx->point.alloc_date > ctx->ao_basis.shell_vgl_date) {
+      if (ctx->ao_basis.shell_vgl != NULL) {
+        rc = qmckl_free(context, ctx->ao_basis.shell_vgl);
+        assert (rc == QMCKL_SUCCESS);
+        ctx->ao_basis.shell_vgl = NULL;
+      }
+    }
+
     /* Allocate array */
     if (ctx->ao_basis.shell_vgl == NULL) {
 
@@ -4074,7 +4113,9 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
       ctx->ao_basis.shell_vgl = shell_vgl;
     }
 
-    qmckl_exit_code rc;
+#+end_src
+
+#+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
     if (ctx->ao_basis.type == 'G') {
       rc = qmckl_compute_ao_basis_shell_gaussian_vgl(context,
                                                      ctx->ao_basis.prim_num,
@@ -4097,6 +4138,11 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
                              "compute_ao_basis_shell_vgl",
                              "Not yet implemented");
     }
+#+end_src
+#+CALL: write_provider_post( group="ao_basis", data="shell_vgl" )
+
+#+RESULTS:
+#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
     if (rc != QMCKL_SUCCESS) {
       return rc;
     }
@@ -4106,7 +4152,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
 
   return QMCKL_SUCCESS;
 }
-    #+end_src
+#+end_src
 
 *** Test                                                           :noexport:
 
@@ -5919,18 +5965,26 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
 
 **** Provide                                                       :noexport:
 
-     #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
-qmckl_exit_code qmckl_provide_ao_value(qmckl_context context);
-     #+end_src
+#+CALL: write_provider_header( group="ao_basis", data="ao_value" )
 
-     #+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
-qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
+#+RESULTS:
+#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :export none
+qmckl_exit_code qmckl_provide_ao_basis_ao_value(qmckl_context context);
+#+end_src
+
+#+CALL: write_provider_pre( group="ao_basis", data="ao_value", dimension="ctx->ao_basis.ao_num * ctx->point.num")
+
+#+RESULTS:
+#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
+qmckl_exit_code qmckl_provide_ao_basis_ao_value(qmckl_context context)
 {
 
+  qmckl_exit_code rc;
+
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
     return qmckl_failwith( context,
                            QMCKL_INVALID_CONTEXT,
-                           "qmckl_provide_ao_value",
+                           "qmckl_provide_ao_basis_ao_value",
                            NULL);
   }
 
@@ -5940,28 +5994,26 @@ qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
   if (!ctx->ao_basis.provided) {
     return qmckl_failwith( context,
                            QMCKL_NOT_PROVIDED,
-                           "qmckl_ao_value",
+                           "qmckl_provide_ao_basis_ao_value",
                            NULL);
   }
 
   /* Compute if necessary */
   if (ctx->point.date > ctx->ao_basis.ao_value_date) {
 
-    qmckl_exit_code rc;
-
-    /* Provide required data */
-#ifndef HAVE_HPC
-    rc = qmckl_provide_ao_basis_shell_vgl(context);
-    if (rc != QMCKL_SUCCESS) {
-        return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
+    if (ctx->point.alloc_date > ctx->ao_basis.ao_value_date) {
+      if (ctx->ao_basis.ao_value != NULL) {
+        rc = qmckl_free(context, ctx->ao_basis.ao_value);
+        assert (rc == QMCKL_SUCCESS);
+        ctx->ao_basis.ao_value = NULL;
+      }
     }
-#endif
 
     /* Allocate array */
     if (ctx->ao_basis.ao_value == NULL) {
 
       qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-      mem_info.size = ctx->ao_basis.ao_num * 5 * ctx->point.num * sizeof(double);
+      mem_info.size = ctx->ao_basis.ao_num * ctx->point.num * sizeof(double);
       double* ao_value = (double*) qmckl_malloc(context, mem_info);
 
       if (ao_value == NULL) {
@@ -5973,6 +6025,9 @@ qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
       ctx->ao_basis.ao_value = ao_value;
     }
 
+#+end_src
+
+     #+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
     if (ctx->ao_basis.ao_vgl_date == ctx->point.date) {
 
       // ao_vgl has been computed at this step: Just copy the data.
@@ -6031,6 +6086,12 @@ qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
           ctx->ao_basis.ao_value);
         ,*/
       } else {
+        /* Provide required data */
+        rc = qmckl_provide_ao_basis_shell_vgl(context);
+        if (rc != QMCKL_SUCCESS) {
+            return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
+        }
+
         rc = qmckl_compute_ao_value_doc(context,
                                         ctx->ao_basis.ao_num,
                                         ctx->ao_basis.shell_num,
@@ -6048,6 +6109,12 @@ qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
                                         ctx->ao_basis.ao_value);
       }
 #else
+      /* Provide required data */
+      rc = qmckl_provide_ao_basis_shell_vgl(context);
+      if (rc != QMCKL_SUCCESS) {
+          return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
+      }
+
       rc = qmckl_compute_ao_value_doc(context,
                                       ctx->ao_basis.ao_num,
                                       ctx->ao_basis.shell_num,
@@ -6064,10 +6131,15 @@ qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
                                       ctx->ao_basis.shell_vgl,
                                       ctx->ao_basis.ao_value);
 #endif
-      if (rc != QMCKL_SUCCESS) {
-        return rc;
-      }
+    }
+     #+end_src
 
+#+CALL: write_provider_post( group="ao_basis", data="ao_value" )
+
+#+RESULTS:
+#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
+    if (rc != QMCKL_SUCCESS) {
+      return rc;
     }
 
     ctx->ao_basis.ao_value_date = ctx->date;
@@ -6075,7 +6147,7 @@ qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
 
   return QMCKL_SUCCESS;
 }
-     #+end_src
+#+end_src
 
 **** Test                                                          :noexport:
 
diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org
index f9ae16e..6d23bf0 100644
--- a/org/qmckl_mo.org
+++ b/org/qmckl_mo.org
@@ -457,7 +457,7 @@ qmckl_get_mo_basis_mo_value(qmckl_context context,
 
   qmckl_exit_code rc;
 
-  rc = qmckl_provide_ao_value(context);
+  rc = qmckl_provide_ao_basis_ao_value(context);
   if (rc != QMCKL_SUCCESS) return rc;
 
   rc = qmckl_provide_mo_value(context);
@@ -585,7 +585,7 @@ qmckl_exit_code qmckl_provide_mo_value(qmckl_context context)
                            NULL);
   }
 
-  rc = qmckl_provide_ao_value(context);
+  rc = qmckl_provide_ao_basis_ao_value(context);
   if (rc != QMCKL_SUCCESS) {
     return qmckl_failwith( context,
                            QMCKL_NOT_PROVIDED,
diff --git a/org/qmckl_point.org b/org/qmckl_point.org
index 20fabbf..6344975 100644
--- a/org/qmckl_point.org
+++ b/org/qmckl_point.org
@@ -77,11 +77,13 @@ int main() {
 
   The following data stored in the context:
 
-  | Variable | Type           | Description                               |
-  |----------+----------------+-------------------------------------------|
-  | ~num~    | ~int64_t~      | Total number of points                    |
-  | ~date~   | ~uint64_t~     | Last modification date of the coordinates |
-  | ~coord~  | ~qmckl_matrix~ | ~num~ \times 3 matrix                     |
+  | Variable     | Type           | Description                               |
+  |--------------+----------------+-------------------------------------------|
+  | ~num~        | ~int64_t~      | Total number of points                    |
+  | ~alloc_num~ | ~int64_t~      | Numer of allocated number of points       |
+  | ~date~       | ~uint64_t~     | Last modification date of the coordinates |
+  | ~alloc_date~ | ~uint64_t~     | Last modification date of the allocation  |
+  | ~coord~      | ~qmckl_matrix~ | ~num~ \times 3 matrix                     |
 
   We consider that the matrix is stored 'transposed' and 'normal'
   corresponds to the 3 \times ~num~ matrix.
@@ -91,7 +93,9 @@ int main() {
    #+begin_src c :comments org :tangle (eval h_private_type)
 typedef struct qmckl_point_struct {
   int64_t      num;
+  int64_t      alloc_num;
   uint64_t     date;
+  uint64_t     alloc_date;
   qmckl_matrix coord;
 } qmckl_point_struct;
 
@@ -308,7 +312,7 @@ qmckl_set_point (qmckl_context context,
   assert (ctx != NULL);
 
   qmckl_exit_code rc;
-  if (ctx->point.num != num) {
+  if (num > ctx->point.alloc_num) {
 
     if (ctx->point.coord.data != NULL) {
       rc = qmckl_matrix_free(context, &(ctx->point.coord));
@@ -322,7 +326,6 @@ qmckl_set_point (qmckl_context context,
                              "qmckl_set_point",
                              NULL);
     }
-
   };
 
   ctx->point.num = num;
@@ -350,6 +353,11 @@ qmckl_set_point (qmckl_context context,
   rc = qmckl_context_touch(context);
   assert (rc == QMCKL_SUCCESS);
 
+  if (num > ctx->point.alloc_num) {
+    ctx->point.alloc_num = num;
+    ctx->point.alloc_date = ctx->point.date;
+  };
+
   return QMCKL_SUCCESS;
 
 }
diff --git a/tools/lib.org b/tools/lib.org
index fd198a9..5e3d78d 100644
--- a/tools/lib.org
+++ b/tools/lib.org
@@ -4,10 +4,10 @@
 ** Defines the name of the current file
 
    #+NAME: filename
-   #+begin_src elisp :tangle no 
+   #+begin_src elisp :tangle no
 (file-name-nondirectory (substring buffer-file-name 0 -4))
    #+end_src
-  
+
 ** Function to get the value of a property.
  #+NAME: get_value
  #+begin_src elisp :var key="Type"
@@ -15,7 +15,6 @@
   (org-entry-get nil key t))
  #+end_src
 
-
 ** Table of function arguments
 
    #+NAME: test
@@ -32,7 +31,7 @@
      | ~ldb~     | ~int64_t~        | in     | Leading dimension of array ~B~                |
      | ~C~       | ~double[n][ldc]~ | out    | Array containing the $m \times n$ matrix $C$  |
      | ~ldc~     | ~int64_t~        | in     | Leading dimension of array ~C~                |
-   
+
 
 *** Fortran-C type conversions
 
@@ -124,7 +123,7 @@ for d in parse_table(table):
         const = "const "
     else:
         const = ""
-        
+
     results += [ f"      {const}{c_type} {name}" ]
 
 results=',\n'.join(results)
@@ -146,10 +145,9 @@ return template
           const double* B,
           const int64_t ldb,
           double* const C,
-          const int64_t ldc ); 
+          const int64_t ldc );
     #+end_src
 
-
 *** Generates a C interface to the Fortran function
 
     #+NAME: generate_c_interface
@@ -258,4 +256,161 @@ return results
     #+END_SRC
 
 
-    
+
+** Creating provide functions
+
+    #+NAME: write_provider_header
+    #+BEGIN_SRC python :var group="GROUP" :var data="DATA" :results drawer :noweb yes :wrap "src c :comments org :tangle (eval h_private_func) :noweb yes :export none"
+template = "qmckl_exit_code qmckl_provide_{{ group }}_{{ data }}(qmckl_context context);"
+
+msg = template.replace("{{ group }}", group) \
+              .replace("{{ data }}", data)
+return msg
+    #+END_SRC
+
+    #+RESULTS: write_provider_header
+    #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :export none
+    qmckl_exit_code qmckl_provide_GROUP_DATA(qmckl_context context);
+    #+end_src
+
+    #+NAME: write_provider_pre
+    #+BEGIN_SRC python :var group="GROUP" :var data="DATA" :var dimension="DIMENSION" :results drawer :noweb yes :wrap "src c :comments org :tangle (eval c) :noweb yes :export none"
+template = """qmckl_exit_code qmckl_provide_{{ group }}_{{ data }}(qmckl_context context)
+{
+
+  qmckl_exit_code rc;
+
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_CONTEXT,
+                           "qmckl_provide_{{ group }}_{{ data }}",
+                           NULL);
+  }
+
+  qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
+  assert (ctx != NULL);
+
+  if (!ctx->{{ group }}.provided) {
+    return qmckl_failwith( context,
+                           QMCKL_NOT_PROVIDED,
+                           "qmckl_provide_{{ group }}_{{ data }}",
+                           NULL);
+  }
+
+  /* Compute if necessary */
+  if (ctx->point.date > ctx->{{ group }}.{{ data }}_date) {
+
+    if (ctx->point.alloc_date > ctx->{{ group }}.{{ data }}_date) {
+      if (ctx->{{ group }}.{{ data }} != NULL) {
+        rc = qmckl_free(context, ctx->{{ group }}.{{ data }});
+        assert (rc == QMCKL_SUCCESS);
+        ctx->{{ group }}.{{ data }} = NULL;
+      }
+    }
+
+    /* Allocate array */
+    if (ctx->{{ group }}.{{ data }} == NULL) {
+
+      qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+      mem_info.size = {{ dimension }} * sizeof(double);
+      double* {{ data }} = (double*) qmckl_malloc(context, mem_info);
+
+      if ({{ data }} == NULL) {
+        return qmckl_failwith( context,
+                               QMCKL_ALLOCATION_FAILED,
+                               "qmckl_{{ group }}_{{ data }}",
+                               NULL);
+      }
+      ctx->{{ group }}.{{ data }} = {{ data }};
+    }
+
+"""
+
+msg = template.replace("{{ group }}", group) \
+              .replace("{{ data }}", data) \
+              .replace("{{ dimension }}", dimension)
+return msg
+    #+END_SRC
+
+    #+RESULTS: write_provider_pre
+    #+begin_src c :comments org :tangle (eval c) :noweb yes :export none
+    qmckl_exit_code qmckl_provide_GROUP_DATA(qmckl_context context)
+    {
+
+      qmckl_exit_code rc;
+
+      if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+        return qmckl_failwith( context,
+                               QMCKL_INVALID_CONTEXT,
+                               "qmckl_provide_GROUP_DATA",
+                               NULL);
+      }
+
+      qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
+      assert (ctx != NULL);
+
+      if (!ctx->GROUP.provided) {
+        return qmckl_failwith( context,
+                               QMCKL_NOT_PROVIDED,
+                               "qmckl_provide_GROUP_DATA",
+                               NULL);
+      }
+
+      /* Compute if necessary */
+      if (ctx->point.date > ctx->GROUP.DATA_date) {
+
+        if (ctx->point.alloc_date > ctx->GROUP.DATA_date) {
+          rc = qmckl_free(context, ctx->GROUP.DATA);
+          assert (rc == QMCKL_SUCCESS);
+          ctx->GROUP.DATA = NULL;
+        }
+
+        /* Allocate array */
+        if (ctx->GROUP.DATA == NULL) {
+
+          qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+          mem_info.size = DIMENSION * sizeof(double);
+          double* DATA = (double*) qmckl_malloc(context, mem_info);
+
+          if (DATA == NULL) {
+            return qmckl_failwith( context,
+                                   QMCKL_ALLOCATION_FAILED,
+                                   "qmckl_GROUP_DATA",
+                                   NULL);
+          }
+          ctx->GROUP.DATA = DATA;
+        }
+
+    #+end_src
+
+    #+NAME: write_provider_post
+    #+BEGIN_SRC python :var group="BASIS" :var data="DATA" :results drawer :noweb yes :wrap "src c :comments org :tangle (eval c) :noweb yes :export none"
+template = """    if (rc != QMCKL_SUCCESS) {
+      return rc;
+    }
+
+    ctx->{{ group }}.{{ data }}_date = ctx->date;
+  }
+
+  return QMCKL_SUCCESS;
+}
+"""
+
+msg = template.replace("{{ group }}", group) \
+              .replace("{{ data }}", data)
+
+return msg
+    #+END_SRC
+
+    #+RESULTS: write_provider_post
+    #+begin_src c :comments org :tangle (eval c) :noweb yes :export none
+        if (rc != QMCKL_SUCCESS) {
+          return rc;
+        }
+
+        ctx->BASIS.DATA_date = ctx->date;
+      }
+
+      return QMCKL_SUCCESS;
+    }
+    #+end_src