Commit: 3710c18de341338729a5ef1941ef201968dffc94 - MolDS (git)

Commit MetaInfo

• Revision: 3710c18de341338729a5ef1941ef201968dffc94 (tree)
• Zeit: 2011-09-27 02:04:11
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

a bug in cndo/Cndo2::GetOverlapElementByGTOExpansion is fixed.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@138 1136aad2-a195-0410-b898-f5ea1d11b9d8

Ändern Zusammenfassung

• modified: src/cndo/Cndo2.h

Diff

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -1197,8 +1197,8 @@ double Cndo2::GetOverlapElementByGTOExpansion(Atom* atomA, int valenceIndexA,
    double gaussianExponentB = 0.0;
 
    double temp = 0.0;
-   for(int i=0; i<stonG; i++){
-      for(int j=0; j<stonG; j++){
+   for(int i=0; i<=stonG; i++){
+      for(int j=0; j<=stonG; j++){
          temp = GTOExpansionSTO::GetInstance()->GetCoefficient
                   (stonG, shellTypeA, valenceOrbitalA, i); 
          temp *= GTOExpansionSTO::GetInstance()->GetCoefficient