From dcc5f09724e0712f11eaf32c5e360729315292f8 Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Wed, 13 Oct 2021 17:56:33 +0200
Subject: [PATCH] Fixed provider for local_energy. #41

---
 org/qmckl_determinant.org  |  2 ++
 org/qmckl_local_energy.org | 33 +++++++++++++++++++++++++--------
 2 files changed, 27 insertions(+), 8 deletions(-)

diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org
index 6c25591..bbd8a5c 100644
--- a/org/qmckl_determinant.org
+++ b/org/qmckl_determinant.org
@@ -1626,6 +1626,7 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
   end do
   end do
 
+  deallocate(matA)
 end function qmckl_compute_det_inv_matrix_alpha_f
     #+end_src
 
@@ -1756,6 +1757,7 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
   end do
   end do
 
+  deallocate(matA)
 end function qmckl_compute_det_inv_matrix_beta_f
     #+end_src
 
diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org
index 33d2cbb..f2b9740 100644
--- a/org/qmckl_local_energy.org
+++ b/org/qmckl_local_energy.org
@@ -1035,7 +1035,7 @@ qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double * const loc
   assert (ctx != NULL);
 
   size_t sze = ctx->electron.walk_num * sizeof(double);
-  memcpy(local_energy, ctx->local_energy.e_kin, sze);
+  memcpy(local_energy, ctx->local_energy.e_local, sze);
 
   return QMCKL_SUCCESS;
 }
@@ -1092,23 +1092,40 @@ qmckl_exit_code qmckl_provide_local_energy(qmckl_context context) {
                            NULL);
   }
 
+  qmckl_exit_code rc;
+  rc = qmckl_provide_kinetic_energy(context);
+  if(rc != QMCKL_SUCCESS){
+    return qmckl_failwith( context,
+                           QMCKL_NOT_PROVIDED,
+                           "qmckl_kinetic_energy",
+                           NULL);
+  }
+
+  rc = qmckl_provide_potential_energy(context);
+  if(rc != QMCKL_SUCCESS){
+    return qmckl_failwith( context,
+                           QMCKL_NOT_PROVIDED,
+                           "qmckl_potential_energy",
+                           NULL);
+  }
+
   /* 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_local_date) {
 
     /* Allocate array */
-    if (ctx->local_energy.e_kin == NULL) {
+    if (ctx->local_energy.e_local == 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* local_energy = (double*) qmckl_malloc(context, mem_info);
 
-      if (e_kin == NULL) {
+      if (local_energy == NULL) {
         return qmckl_failwith( context,
                                QMCKL_ALLOCATION_FAILED,
-                               "qmckl_e_kin",
+                               "qmckl_local_energy",
                                NULL);
       }
-      ctx->local_energy.e_kin = e_kin;
+      ctx->local_energy.e_local = local_energy;
     }
 
     qmckl_exit_code rc; 
@@ -1128,7 +1145,7 @@ qmckl_exit_code qmckl_provide_local_energy(qmckl_context context) {
       return rc;
     }
 
-    ctx->local_energy.e_kin_date = ctx->date;
+    ctx->local_energy.e_local_date = ctx->date;
   }
 
   return QMCKL_SUCCESS;