提交: 5529453f5a5fb7bf10a1f6e64dcf27ed8250a15d - MolDS (git)

Commit MetaInfo

• 修訂: 5529453f5a5fb7bf10a1f6e64dcf27ed8250a15d (tree)
• 時間: 2012-06-03 15:36:02
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Refactor CalcDiatomicOverlapFirstDerivative #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@694 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/cndo/Cndo2.h

差異

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -171,7 +171,7 @@ protected:
                                             const MolDS_base_atoms::Atom& atomB) const;
    void FreeDiatomicOverlapFirstDeriTemps(double*** diatomicOverlap, 
                                           double*** rotatingMatrix,
-                                          double*** diaOverlapDeriR,
+                                          double*** diaOverlapFirstDeri,
                                           double**** rotMatFirstDerivatives) const;
    virtual double GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, 
                                               const MolDS_base::Molecule& molecule,