Commit: ede84e655f76c62e2cb12f399c90ebafad22d2c0 - MolDS (git)

Commit MetaInfo

• Revision: ede84e655f76c62e2cb12f399c90ebafad22d2c0 (tree)
• Zeit: 2014-04-25 08:14:13
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Unnecessary code is removed: Sulfer is not suported in INDO.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1666 1136aad2-a195-0410-b898-f5ea1d11b9d8

Ändern Zusammenfassung

• modified: src/base/atoms/Satom.cpp

Diff

--- a/src/base/atoms/Satom.cpp
+++ b/src/base/atoms/Satom.cpp
@@ -54,8 +54,7 @@ void Satom::SetAtomicParameters(){
    this->valence.push_back(py);
    this->valence.push_back(pz);
    this->valence.push_back(px);
-   if(Parameters::GetInstance()->GetCurrentTheory() == CNDO2 || 
-      Parameters::GetInstance()->GetCurrentTheory() == INDO){
+   if(Parameters::GetInstance()->GetCurrentTheory() == CNDO2){
       this->valence.push_back(dxy);
       this->valence.push_back(dyz);
       this->valence.push_back(dzz);
@@ -83,8 +82,8 @@ void Satom::SetAtomicParameters(){
       this->effectiveNuclearChargeMsp = 5.45;
       this->effectiveNuclearChargeMd = 5.45;
    }
-   this->indoG1 = 0.267708;
-   this->indoF2 = 0.17372;
+   this->indoG1 = 0.0;
+   this->indoF2 = 0.0;
    this->indoF0CoefficientS = 0.0;
    this->indoF0CoefficientP = 0.0;
    this->indoG1CoefficientS = 0.0;