From b53b4afeabfac67fcca0cddc603abe089a9628e0 Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Tue, 12 Oct 2021 13:21:47 +0200
Subject: [PATCH] Fixed bug in size of mo_index list. #41

---
 org/qmckl_determinant.org | 29 ++++++++++++++++++++---------
 1 file changed, 20 insertions(+), 9 deletions(-)

diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org
index 25e1bf6..c818347 100644
--- a/org/qmckl_determinant.org
+++ b/org/qmckl_determinant.org
@@ -424,7 +424,7 @@ qmckl_exit_code  qmckl_set_determinant_mo_index_alpha(qmckl_context context, con
   }
 
   qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-  mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha * sizeof(int64_t);
+  mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha * ctx->electron.up_num * sizeof(int64_t);
   int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
   if (new_array == NULL) {
     return qmckl_failwith( context,
@@ -455,7 +455,7 @@ qmckl_exit_code  qmckl_set_determinant_mo_index_beta(qmckl_context context, cons
   }
 
   qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-  mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta * sizeof(int64_t);
+  mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta * ctx->electron.down_num * sizeof(int64_t);
   int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
   if (new_array == NULL) {
     return qmckl_failwith( context,
@@ -1175,11 +1175,16 @@ assert (rc == QMCKL_SUCCESS);
 
 const int64_t det_num_alpha = 1;
 const int64_t det_num_beta  = 1;
-int64_t mo_index_alpha[1];
-int64_t mo_index_beta[1];
+int64_t mo_index_alpha[1][walk_num][elec_up_num];
+int64_t mo_index_beta[1][walk_num][elec_dn_num];
 
-mo_index_alpha[0] = 1;
-mo_index_beta[0]  = 2;
+int i, j;
+for(i = 0; i < walk_num; ++i)
+  for(j = 0; j < elec_up_num; ++j)
+    mo_index_alpha[0][i][j] = 1;
+for(i = 0; i < walk_num; ++i)
+  for(j = 0; j < elec_up_num; ++j)
+    mo_index_beta[0][i][j] = 1;
 
 rc = qmckl_set_determinant_type (context, typ);
 assert(rc == QMCKL_SUCCESS);
@@ -1193,12 +1198,18 @@ assert (rc == QMCKL_SUCCESS);
 rc = qmckl_set_determinant_det_num_beta (context, det_num_beta);
 assert (rc == QMCKL_SUCCESS);
 
-rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0]));
+rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0][0][0]));
 assert (rc == QMCKL_SUCCESS);
 
-rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0]));
+rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0][0][0]));
 assert (rc == QMCKL_SUCCESS);
 
+// Get alpha determinant
+
+double det_vgl_alpha[1][walk_num][5][elec_up_num][elec_up_num];
+
+rc = qmckl_get_det_vgl_alpha(context, &(det_vgl_alpha[0][0][0][0][0]));
+assert (rc == QMCKL_SUCCESS);
 
 }  
  
@@ -1473,7 +1484,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
   return QMCKL_SUCCESS;
 }
     #+end_src
-
+    
 *** Compute alpha
    :PROPERTIES:
    :Name:     qmckl_compute_det_inv_matrix_alpha