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] 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_*",