コミット: 871cbe79b83fb500803bc276850f8cbe8417a41f - MolDS (git)

コミットメタ情報

• リビジョン: 871cbe79b83fb500803bc276850f8cbe8417a41f (tree)
• 日時: 2011-09-28 00:30:57
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• コミッター: Mikiya Fujii

ログメッセージ

A bug in Molecule::GetCoreRepulsionFirstDerivative is fixed.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@143 1136aad2-a195-0410-b898-f5ea1d11b9d8

変更サマリ

• modified: src/base/Molecule.h

差分

--- a/src/base/Molecule.h
+++ b/src/base/Molecule.h
@@ -209,7 +209,7 @@ double Molecule::GetCoreRepulsionFirstDerivative(int indexAtomA, int indexAtomB,
                                                  CartesianType axisA){
    double value=0.0;
    Atom* atomA = (*this->atomVect)[indexAtomA];
-   Atom* atomB = (*this->atomVect)[indexAtomA];
+   Atom* atomB = (*this->atomVect)[indexAtomB];
    double distance = this->GetDistanceAtoms(indexAtomA, indexAtomB);
    value = atomA->GetCoreCharge()*atomB->GetCoreCharge();
    value *= (atomA->GetXyz()[axisA] - atomB->GetXyz()[axisA])/distance;