From 95b579dfc85067bd71e60f63af488c401e6ecd68 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 19 May 2023 16:35:05 +0200
Subject: [PATCH] More flexibility in setting Jastrow

---
 org/qmckl_jastrow_champ.org | 12 ++++++++++--
 1 file changed, 10 insertions(+), 2 deletions(-)

diff --git a/org/qmckl_jastrow_champ.org b/org/qmckl_jastrow_champ.org
index 2fcf54b..bd1732e 100644
--- a/org/qmckl_jastrow_champ.org
+++ b/org/qmckl_jastrow_champ.org
@@ -59,6 +59,8 @@
   The terms $J_{\text{ee}}^\infty$ and $J_{\text{eN}}^\infty$ are shifts to ensure that
   $J_{\text{ee}}$ and $J_{\text{eN}}$ have an asymptotic value of zero.
 
+  The eN and eeN parameters are the same of all identical nuclei.
+  
 * Headers                                                          :noexport:
   #+begin_src elisp :noexport :results none
 (org-babel-lob-ingest "../tools/lib.org")
@@ -435,10 +437,13 @@ qmckl_exit_code qmckl_init_jastrow_champ(qmckl_context context) {
 
   /* Default values */
   ctx->jastrow_champ.aord_num = -1;
+
   ctx->jastrow_champ.bord_num = -1;
-  ctx->jastrow_champ.cord_num = -1;
-  ctx->jastrow_champ.type_nucl_num = -1;
+
   ctx->jastrow_champ.dim_c_vector = -1;
+  ctx->jastrow_champ.cord_num = -1;
+
+  ctx->jastrow_champ.type_nucl_num = -1;
 
   return QMCKL_SUCCESS;
 }
@@ -507,6 +512,7 @@ qmckl_set_jastrow_champ_aord_num(qmckl_context context, const int64_t aord_num)
   }
 
   ctx->jastrow_champ.aord_num = aord_num;
+  ctx->jastrow_champ.uninitialized |= (1 << 5);
 
   <<post2>>
 }
@@ -527,6 +533,7 @@ qmckl_set_jastrow_champ_bord_num(qmckl_context context, const int64_t bord_num)
   }
 
   ctx->jastrow_champ.bord_num = bord_num;
+  ctx->jastrow_champ.uninitialized |= (1 << 6);
 
   <<post2>>
 }
@@ -552,6 +559,7 @@ qmckl_set_jastrow_champ_cord_num(qmckl_context context, const int64_t cord_num)
 
   ctx->jastrow_champ.cord_num = cord_num;
   ctx->jastrow_champ.dim_c_vector = dim_c_vector;
+  ctx->jastrow_champ.uninitialized |= (1 << 7);
 
   <<post2>>
 }