コミット: b3cb13030cd4177920ca9a30ddc185a61de1b866 - MolDS (git)

コミットメタ情報

• リビジョン: b3cb13030cd4177920ca9a30ddc185a61de1b866 (tree)
• 日時: 2011-09-29 17:45:16
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• コミッター: Mikiya Fujii

ログメッセージ

Cndo2::DoesSCF() is overloaded with Cndo2::DoesSCF(bool requiresGuess).

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@153 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
@@ -29,6 +29,7 @@ public:
    ~Cndo2();
    void SetMolecule(Molecule* molecule);
    void DoesSCF();
+   void DoesSCF(bool requiresGuess);
 protected:
    string errorMessageAtomA;
    string errorMessageAtomB;
@@ -336,7 +337,7 @@ void Cndo2::CheckEnableAtomType(Molecule* molecule){
  * before this function is called.
  *
  *****/
-void Cndo2::DoesSCF(){
+void Cndo2::DoesSCF(bool requiresGuess){
 
    cout << this->messageStartSCF;
 
@@ -379,7 +380,7 @@ void Cndo2::DoesSCF(){
       bool isGuess=true;
       for(int i=0; i<maxIterationsSCF; i++){
 
-         i==0 ? isGuess = true : isGuess = false;
+         (i==0 && requiresGuess) ? isGuess = true : isGuess = false;
          this->CalcFockMatrix(this->fockMatrix, 
                               this->molecule, 
                               this->overlap, 
@@ -469,6 +470,11 @@ void Cndo2::DoesSCF(){
 
 }
 
+void Cndo2::DoesSCF(){
+   bool requiresGuess = true;
+   this->DoesSCF(requiresGuess);
+}
+
 void Cndo2::FreeSCFTemporaryMatrices(double*** oldOrbitalElectronPopulation,
                                      double**** diisStoredDensityMatrix,
                                      double**** diisStoredErrorVect,