From 4e7c4de0e85576ba40369c7b34aed447d42878c4 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Fran=C3=A7ois=20Coppens?= <francois.coppens@uvsq.fr>
Date: Fri, 12 Mar 2021 16:18:03 +0100
Subject: [PATCH] tests/test_internal_h5 and test_external_h5 updated to use
 replacement updates instead of additive updates.

---
 tests/QMCChem_dataset_test.f90 |  2 +-
 tests/test_external_h5.cpp     | 10 +++++++---
 tests/test_internal_h5.cpp     | 11 +++++++----
 3 files changed, 15 insertions(+), 8 deletions(-)

diff --git a/tests/QMCChem_dataset_test.f90 b/tests/QMCChem_dataset_test.f90
index e7b507d..a3811db 100644
--- a/tests/QMCChem_dataset_test.f90
+++ b/tests/QMCChem_dataset_test.f90
@@ -77,5 +77,5 @@ program QMCChem_dataset_test
     close(4000)
     close(5000)
 
-    deallocate(S, S_inv, S_inv_t, Updates, Updates_index)
+    deallocate(S, S_inv, S_inv_t, Updates, U, Updates_index)
 end program
diff --git a/tests/test_external_h5.cpp b/tests/test_external_h5.cpp
index f775510..44c4a5d 100644
--- a/tests/test_external_h5.cpp
+++ b/tests/test_external_h5.cpp
@@ -47,6 +47,9 @@ int test_cycle(H5File file, int cycle) {
   double * updates = new double[nupdates*dim];
   read_double(file, group + "/updates", updates);
 
+  double * u = new double[nupdates*dim];
+
+
   /* Test */
 #ifdef DEBUG
   showMatrix(slater_matrix, dim, "OLD Slater");
@@ -59,12 +62,13 @@ int test_cycle(H5File file, int cycle) {
   for (j = 0; j < nupdates; j++) {
     for (i = 0; i < dim; i++) {
       col = col_update_index[j];
-      slater_matrix[i*dim + (col - 1)] += updates[i + j*dim];
+      u[i + j*dim] = updates[i + j*dim] - slater_matrix[i*dim + (col - 1)];
+      slater_matrix[i*dim + (col - 1)] = updates[i + j*dim];
     }
   }
 
   //MaponiA3(slater_inverse, dim, nupdates, updates, col_update_index);
-  SM(slater_inverse, dim, nupdates, updates, col_update_index);
+  SM(slater_inverse, dim, nupdates, u, col_update_index);
 
 #ifdef DEBUG
   showMatrix(slater_matrix, dim, "NEW Slater");
@@ -82,7 +86,7 @@ int test_cycle(H5File file, int cycle) {
   showMatrix(res, dim, "Result");
 #endif
 
-  delete [] res, updates, col_update_index,
+  delete [] res, updates, u, col_update_index,
             slater_matrix, slater_inverse;
 
   return ok;
diff --git a/tests/test_internal_h5.cpp b/tests/test_internal_h5.cpp
index 1ed3075..5d55804 100644
--- a/tests/test_internal_h5.cpp
+++ b/tests/test_internal_h5.cpp
@@ -8,7 +8,7 @@
 #include "Helpers.hpp"
 
 using namespace H5;
-//#define DEBUG
+// #define DEBUG
 
 const H5std_string FILE_NAME( "datasets.hdf5" );
 
@@ -47,6 +47,8 @@ int test_cycle(H5File file, int cycle) {
   double * updates = new double[nupdates*dim];
   read_double(file, group + "/updates", updates);
 
+  double * u = new double[nupdates*dim];
+
   /* Test */
 #ifdef DEBUG
   showMatrix(slater_matrix, dim, "OLD Slater");
@@ -59,11 +61,12 @@ int test_cycle(H5File file, int cycle) {
   for (j = 0; j < nupdates; j++) {
     for (i = 0; i < dim; i++) {
       col = col_update_index[j];
-      slater_matrix[i*dim + (col - 1)] += updates[i + j*dim];
+      u[i + j*dim] = updates[i + j*dim] - slater_matrix[i*dim + (col - 1)];
+      slater_matrix[i*dim + (col - 1)] = updates[i + j*dim];
     }
   }
 
-  MaponiA3(slater_inverse, dim, nupdates, updates, col_update_index);
+  MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
   //SM(slater_inverse, dim, nupdates, updates, col_update_index);
 
 #ifdef DEBUG
@@ -82,7 +85,7 @@ int test_cycle(H5File file, int cycle) {
   showMatrix(res, dim, "Result");
 #endif
 
-  delete [] res, updates, col_update_index,
+  delete [] res, updates, u, col_update_index,
             slater_matrix, slater_inverse;
 
   return ok;