コミット: 1909a6c0f20e2421af5baf0291286b170b319b73 - MolDS (git)

コミットメタ情報

• リビジョン: 1909a6c0f20e2421af5baf0291286b170b319b73 (tree)
• 日時: 2011-09-29 18:51:21
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• コミッター: Mikiya Fujii

ログメッセージ

Initial values of oldOrbitalElectronPopulation in Cndo2::DoesSCF are set for repeating Cndo2::DoesSCF such as MD.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@158 1136aad2-a195-0410-b898-f5ea1d11b9d8

変更サマリ

• modified: src/cndo/Cndo2.h

差分

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -360,6 +360,13 @@ void Cndo2::DoesSCF(bool requiresGuess){
    double** oldOrbitalElectronPopulation = MallocerFreer::GetInstance()->MallocDoubleMatrix2d
             (this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs());
 
+   // Following copy is necessary for repeating SCF-procedure for such as MD and MC!
+   for(int i=0; i<this->molecule->GetTotalNumberAOs(); i++){
+      for(int j=0; j<this->molecule->GetTotalNumberAOs(); j++){
+         oldOrbitalElectronPopulation[i][j] = this->orbitalElectronPopulation[i][j];
+      }
+   }
+
    // malloc temporary matrices for diis
    double*** diisStoredDensityMatrix = NULL;
    double*** diisStoredErrorVect = NULL;