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] 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) {