From 6060be5d8e97daef622d1bc5e2593e8d7b386511 Mon Sep 17 00:00:00 2001
From: Ankit Mahajan <ankitmahajan76@gmail.com>
Date: Thu, 24 Mar 2022 22:23:08 -0600
Subject: [PATCH] resolving memory issues on some machines

---
 utils/integral.cpp | 19 ++++++++++++-------
 1 file changed, 12 insertions(+), 7 deletions(-)

diff --git a/utils/integral.cpp b/utils/integral.cpp
index 0005bc19..5047179f 100644
--- a/utils/integral.cpp
+++ b/utils/integral.cpp
@@ -674,16 +674,21 @@ void readIntegralsCholeskyAndInitializeDeterminantStaticVariables(string fcidump
   
   dataset_chol = H5Dopen(file, "/chol", H5P_DEFAULT);
   status = H5Dread(dataset_chol, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, eri);
-  for (int n = 0; n < nchol; n++) {
-    MatrixXd cholMat = MatrixXd::Zero(norbs, norbs);
-    for (int i = 0; i < norbs; i++) { 
-      for (int j = 0; j < norbs; j++) {
-        cholMat(i, j) = eri[n * norbs * norbs + i * norbs + j];
+  for (int p = 0; p < commsize; p++) { 
+    if (commrank == p) {
+      for (int n = 0; n < nchol; n++) {
+        MatrixXd cholMat = MatrixXd::Zero(norbs, norbs);
+        for (int i = 0; i < norbs; i++) { 
+          for (int j = 0; j < norbs; j++) {
+            cholMat(i, j) = eri[n * norbs * norbs + i * norbs + j];
+          }
+        }
+        chol.push_back(cholMat);
       }
+      delete [] eri;
     }
-    chol.push_back(cholMat);
+    MPI_Barrier(MPI_COMM_WORLD);
   }
-  delete [] eri;
 
   coreE = 0.;
   double energy_core[1];