From d416c5dd7785f24cd58a28ff99b9b1aaa59e5826 Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Tue, 5 Oct 2021 13:26:55 +0200
Subject: [PATCH] Working on calculation of inverse. #41

---
 org/qmckl_determinant.org | 26 +++++++++++++-------------
 1 file changed, 13 insertions(+), 13 deletions(-)

diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org
index ccdcc28..b815564 100644
--- a/org/qmckl_determinant.org
+++ b/org/qmckl_determinant.org
@@ -287,7 +287,7 @@ ctx->det.uninitialized &= ~mask;
 ctx->det.provided = (ctx->det.uninitialized == 0);
 if (ctx->det.provided) {
   //qmckl_exit_code rc_ = qmckl_finalize_determinant(context);
-  if (rc_ != QMCKL_SUCCESS) return rc_;
+  //if (rc_ != QMCKL_SUCCESS) return rc_;
  }
 
 return QMCKL_SUCCESS;
@@ -441,13 +441,13 @@ qmckl_exit_code qmckl_get_determinant_det_inv_list(qmckl_context context, double
   rc = qmckl_provide_det_vgl(context);
   if (rc != QMCKL_SUCCESS) return rc;
 
-  rc = qmckl_provide_det_inv_list(context);
+  rc = qmckl_provide_det_inv_matrix(context);
   if (rc != QMCKL_SUCCESS) return rc;
 
   qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
   assert (ctx != NULL);
 
-  size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->det.fermi_num * ctx->fermi_num;
+  size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->det.fermi_num * ctx->det.fermi_num;
   memcpy(det_inv_list, ctx->det.det_vgl, sze * sizeof(double));
 
   return QMCKL_SUCCESS;
@@ -466,11 +466,11 @@ qmckl_exit_code qmckl_get_determinant_det_inv_list(qmckl_context context, double
 *** Provide
 
     #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
-qmckl_exit_code qmckl_provide_det(qmckl_context context);
+qmckl_exit_code qmckl_provide_det_vgl(qmckl_context context);
     #+end_src
 
     #+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
-qmckl_exit_code qmckl_provide_det(qmckl_context context) {
+qmckl_exit_code qmckl_provide_det_vgl(qmckl_context context) {
 
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
     return QMCKL_NULL_CONTEXT;
@@ -515,7 +515,7 @@ qmckl_exit_code qmckl_provide_det(qmckl_context context) {
   }
 
   /* Compute if necessary */
-  if (ctx->electron.coord_new_date > ctx->det.det_date) {
+  if (ctx->electron.coord_new_date > ctx->det.det_vgl_date) {
 
     /* Allocate array */
     if (ctx->det.det_vgl == NULL) {
@@ -714,7 +714,7 @@ qmckl_exit_code qmckl_get_det_inv_matrix(qmckl_context context, double * const d
   assert (ctx != NULL);
 
   size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->det.fermi_num * ctx->det.fermi_num;
-  memcpy(det_inv_matrix, ctx->det.det_inv_matrix, sze * sizeof(double));
+  memcpy(det_inv_matrix, ctx->det.det_inv_matrix_list, sze * sizeof(double));
 
   return QMCKL_SUCCESS;
 }
@@ -726,7 +726,7 @@ qmckl_exit_code qmckl_get_det_inv_matrix(qmckl_context context, double * const d
    #+begin_src c :tangle (eval h_func) :comments org
    qmckl_exit_code qmckl_compute_get_det_inv_matrix (
 	 const qmckl_context context,
-	 double* const det_vgl ); 
+	 double* const det_inv_matrix_list ); 
    #+end_src
      
 *** Provide
@@ -789,12 +789,12 @@ qmckl_exit_code qmckl_provide_det_inv_matrix(qmckl_context context) {
       qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
       mem_info.size = ctx->det.walk_num * ctx->det.det_num * 
                       ctx->det.fermi_num * ctx->det.fermi_num * sizeof(double);
-      double* det_vgl = (double*) qmckl_malloc(context, mem_info);
+      double* det_inv_matrix_list = (double*) qmckl_malloc(context, mem_info);
 
-      if (det_vgl == NULL) {
+      if (det_inv_matrix_list == NULL) {
         return qmckl_failwith( context,
                                QMCKL_ALLOCATION_FAILED,
-                               "qmckl_det_vgl",
+                               "qmckl_det_inv_matrix_list",
                                NULL);
       }
       ctx->det.det_inv_matrix_list = det_inv_matrix_list;
@@ -812,7 +812,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix(qmckl_context context) {
     } else {
       return qmckl_failwith( context,
                              QMCKL_FAILURE,
-                             "compute_det_vgl",
+                             "compute_det_inv_matrix_list",
                              "Not yet implemented");
     } 
     if (rc != QMCKL_SUCCESS) {
@@ -878,7 +878,7 @@ integer function qmckl_compute_det_inv_matrix_f(context, &
       do imo = 1, fermi_num
         mo_id = mo_index_list(imo)
         ! Value
-        det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1)
+        det_inv_matrix_list(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1)
       end do
     end do
   end do