From 7bf52f0e0190da789c9841d497a89875d7420e6a Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Wed, 13 Oct 2021 18:02:28 +0200
Subject: [PATCH] Fixed provider for potential energy. #41

---
 org/qmckl_local_energy.org | 19 +++++++++----------
 1 file changed, 9 insertions(+), 10 deletions(-)

diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org
index f2b9740..e537ee0 100644
--- a/org/qmckl_local_energy.org
+++ b/org/qmckl_local_energy.org
@@ -775,7 +775,7 @@ qmckl_exit_code qmckl_get_potential_energy(qmckl_context context, double * const
   assert (ctx != NULL);
 
   size_t sze = ctx->electron.walk_num * sizeof(double);
-  memcpy(potential_energy, ctx->local_energy.e_kin, sze);
+  memcpy(potential_energy, ctx->local_energy.e_pot, sze);
 
   return QMCKL_SUCCESS;
 }
@@ -833,22 +833,22 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
   }
 
   /* Compute if necessary */
-  if (ctx->electron.coord_new_date > ctx->local_energy.e_kin_date) {
+  if (ctx->electron.coord_new_date > ctx->local_energy.e_pot_date) {
 
     /* Allocate array */
-    if (ctx->local_energy.e_kin == NULL) {
+    if (ctx->local_energy.e_pot == NULL) {
 
       qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
       mem_info.size = ctx->electron.walk_num * sizeof(double);
-      double* e_kin = (double*) qmckl_malloc(context, mem_info);
+      double* e_pot = (double*) qmckl_malloc(context, mem_info);
 
-      if (e_kin == NULL) {
+      if (e_pot == NULL) {
         return qmckl_failwith( context,
                                QMCKL_ALLOCATION_FAILED,
-                               "qmckl_e_kin",
+                               "qmckl_e_pot",
                                NULL);
       }
-      ctx->local_energy.e_kin = e_kin;
+      ctx->local_energy.e_pot = e_pot;
     }
 
     qmckl_exit_code rc; 
@@ -860,7 +860,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
                                  ctx->electron.ee_pot,
                                  ctx->nucleus.en_pot,
                                  ctx->nucleus.repulsion,
-                                 ctx->local_energy.e_kin);
+                                 ctx->local_energy.e_pot);
     } else {
       return qmckl_failwith( context,
                              QMCKL_FAILURE,
@@ -871,7 +871,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
       return rc;
     }
 
-    ctx->local_energy.e_kin_date = ctx->date;
+    ctx->local_energy.e_pot_date = ctx->date;
   }
 
   return QMCKL_SUCCESS;
@@ -1128,7 +1128,6 @@ qmckl_exit_code qmckl_provide_local_energy(qmckl_context context) {
       ctx->local_energy.e_local = local_energy;
     }
 
-    qmckl_exit_code rc; 
     if (ctx->det.type == 'G') {
       rc = qmckl_compute_local_energy(context,
                                  ctx->det.walk_num,