From ca5c332d85e514098f5ab13a8e5d2c5d7a0a912a Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Wed, 13 Oct 2021 16:55:12 +0200
Subject: [PATCH] Fixed initialization of det_adj and det_value matrices. #41

---
 org/qmckl_determinant.org | 62 +++++++++++++++++++++++++++++++++++++++
 1 file changed, 62 insertions(+)

diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org
index c03667b..6c25591 100644
--- a/org/qmckl_determinant.org
+++ b/org/qmckl_determinant.org
@@ -1372,6 +1372,37 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
       ctx->det.det_inv_matrix_alpha = det_inv_matrix_alpha;
     }
 
+    if (ctx->det.det_adj_matrix_alpha == NULL) {
+
+      qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+      mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha * 
+                      ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
+      double* det_adj_matrix_alpha = (double*) qmckl_malloc(context, mem_info);
+
+      if (det_adj_matrix_alpha == NULL) {
+        return qmckl_failwith( context,
+                               QMCKL_ALLOCATION_FAILED,
+                               "qmckl_det_adj_matrix_alpha",
+                               NULL);
+      }
+      ctx->det.det_adj_matrix_alpha = det_adj_matrix_alpha;
+    }
+
+    if (ctx->det.det_value_alpha == NULL) {
+
+      qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+      mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha * sizeof(double);
+      double* det_value_alpha = (double*) qmckl_malloc(context, mem_info);
+
+      if (det_value_alpha == NULL) {
+        return qmckl_failwith( context,
+                               QMCKL_ALLOCATION_FAILED,
+                               "qmckl_det_value_alpha",
+                               NULL);
+      }
+      ctx->det.det_value_alpha = det_value_alpha;
+    }
+
     qmckl_exit_code rc; 
     if (ctx->det.type == 'G') {
       rc = qmckl_compute_det_inv_matrix_alpha(context,
@@ -1464,6 +1495,37 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
       ctx->det.det_inv_matrix_beta = det_inv_matrix_beta;
     }
 
+    if (ctx->det.det_adj_matrix_beta == NULL) {
+
+      qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+      mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta * 
+                      ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
+      double* det_adj_matrix_beta = (double*) qmckl_malloc(context, mem_info);
+
+      if (det_adj_matrix_beta == NULL) {
+        return qmckl_failwith( context,
+                               QMCKL_ALLOCATION_FAILED,
+                               "qmckl_det_adj_matrix_beta",
+                               NULL);
+      }
+      ctx->det.det_adj_matrix_beta = det_adj_matrix_beta;
+    }
+
+    if (ctx->det.det_value_beta == NULL) {
+
+      qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+      mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta * sizeof(double);
+      double* det_value_beta = (double*) qmckl_malloc(context, mem_info);
+
+      if (det_value_beta == NULL) {
+        return qmckl_failwith( context,
+                               QMCKL_ALLOCATION_FAILED,
+                               "qmckl_det_value_beta",
+                               NULL);
+      }
+      ctx->det.det_value_beta = det_value_beta;
+    }
+
     qmckl_exit_code rc; 
     if (ctx->det.type == 'G') {
       rc = qmckl_compute_det_inv_matrix_beta(context,