Commit: b1954b38788fc09db272f2513b60c53d3952ad17 - MolDS (git)

Commit MetaInfo

• Revision: b1954b38788fc09db272f2513b60c53d3952ad17 (tree)
• Time: 2013-09-01 22:55:26
• Author: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

CNDO2 is refactored. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1516 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/cndo/Cndo2.cpp

Incremental Difference

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -1377,7 +1377,7 @@ void Cndo2::CalcFockMatrix(double** fockMatrix,
                                                   mPassingTimes) );
 
    MallocerFreer::GetInstance()->Initialize<double>(fockMatrix, totalNumberAOs, totalNumberAOs);
-   for(int A=0; A<totalNumberAtoms; A++){
+   for(int A=totalNumberAtoms-1; 0<=A; A--){
       const Atom& atomA = *molecule.GetAtom(A);
       int firstAOIndexA = atomA.GetFirstAOIndex();
       int lastAOIndexA  = atomA.GetLastAOIndex();
@@ -3918,7 +3918,7 @@ void Cndo2::CalcOverlapAOs(double** overlapAOs, const Molecule& molecule) const{
                                                     totalAONumber);
 
    // This loop A is parallelized with MPI
-   for(int A=0; A<totalAtomNumber; A++){
+   for(int A=totalAtomNumber-1; 0<=A; A--){
       const Atom& atomA = *molecule.GetAtom(A);
       int firstAOIndexA = atomA.GetFirstAOIndex();
       int numValenceAOs = atomA.GetValenceSize();