コミット: 8b6e55889e526a1ad3d486d9f69df222437c9880 - MolDS (git)

コミットメタ情報

• リビジョン: 8b6e55889e526a1ad3d486d9f69df222437c9880 (tree)
• 日時: 2013-07-17 02:01:10
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• コミッター: Mikiya Fujii

ログメッセージ

Small methods in Cndo2-class are inlined. #30621

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1400 1136aad2-a195-0410-b898-f5ea1d11b9d8

変更サマリ

• modified: src/cndo/Cndo2.cpp
• modified: src/cndo/Cndo2.h

差分

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -326,22 +326,6 @@ void Cndo2::CheckEnableAtomType(const Molecule& molecule) const{
    }
 }
 
-double const* const* Cndo2::GetFockMatrix() const{
-   return this->fockMatrix;
-}
-
-double const* Cndo2::GetEnergiesMO() const{
-   return this->energiesMO;
-}
-
-double const* const* Cndo2::GetMatrixCIS() const{
-   return this->matrixCIS;
-}
-
-double const* Cndo2::GetExcitedEnergies() const{
-   return this->excitedEnergies;
-}
-
 void Cndo2::CalcCoreRepulsionEnergy(){
    double energy = 0.0;
    for(int i=0; i<this->molecule->GetNumberAtoms(); i++){

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -31,12 +31,12 @@ public:
    virtual void SetMolecule(MolDS_base::Molecule* molecule);
    void DoSCF(bool requiresGuess=true);
    virtual void OutputSCFResults() const;
-   double const* const* GetFockMatrix() const;
-   double const*        GetEnergiesMO() const;
+   double const* const* GetFockMatrix() const{return this->fockMatrix;};
+   double const*        GetEnergiesMO() const{return this->energiesMO;};
    virtual void DoCIS();
    virtual void OutputCISResults() const;
-   double const* const* GetMatrixCIS() const;
-   double const*        GetExcitedEnergies() const;
+   double const* const* GetMatrixCIS() const{return this->matrixCIS;};
+   double const*        GetExcitedEnergies() const{return this->excitedEnergies;};
    double** GetForce(int elecState);
    double*** GetForce(const std::vector<int>& elecStates);
    double GetElectronicEnergy(int elecState) const;