提交: 837c7022c047f24124e687a8ee7471059d63a863 - MolDS (git)

Commit MetaInfo

• 修訂: 837c7022c047f24124e687a8ee7471059d63a863 (tree)
• 時間: 2013-12-25 20:51:01
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

A small bug in zindos is fixed. This commit does not change results because the wrong argument (bug) was not used. #32679

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1602 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/zindo/ZindoS.cpp

差異

--- a/src/zindo/ZindoS.cpp
+++ b/src/zindo/ZindoS.cpp
@@ -2003,7 +2003,7 @@ void ZindoS::SortCISEigenVectorCoefficients(vector<CISEigenVectorCoefficient>* c
       // single excitation from I-th (occupied)MO to A-th (virtual)MO
       int moI = this->GetActiveOccIndex(*this->molecule, l);
       int moA = this->GetActiveVirIndex(*this->molecule, l);
-      CISEigenVectorCoefficient cisEigenVectorCoefficient = {cisEigenVector[l], moI, moA, k};
+      CISEigenVectorCoefficient cisEigenVectorCoefficient = {cisEigenVector[l], moI, moA, l};
       cisEigenVectorCoefficients->push_back(cisEigenVectorCoefficient);
    }
    sort(cisEigenVectorCoefficients->begin(),