Commit: ef0f39ea81a88ff5f35ae16252836a0a588e6349 - MolDS (git)

Commit MetaInfo

• Revision: ef0f39ea81a88ff5f35ae16252836a0a588e6349 (tree)
• Time: 2013-08-27 18:39:39
• Author: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

bug: Cndo2::DoDIIS is modified to be thread-safe. #31919

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1511 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/cndo/Cndo2.cpp

Incremental Difference

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -843,7 +843,6 @@ void Cndo2::DoDIIS(double** orbitalElectronPopulation,
                                                  &oldOrbitalElectronPopulation[0][0],
                                                  &diisStoredErrorVect[diisNumErrorVect-1][0][0]);
 
-#pragma omp parallel for schedule(auto)
       for(int mi=0; mi<diisNumErrorVect-1; mi++){
          for(int mj=0; mj<diisNumErrorVect-1; mj++){
             diisErrorProducts[mi][mj] = diisErrorProducts[mi+1][mj+1];