提交: d26cc3bdc66543d1066f850a7d74de562360fdd8 - MolDS (git)

Commit MetaInfo

• 修订版: d26cc3bdc66543d1066f850a7d74de562360fdd8 (tree)
• 时间: 2010-12-08 17:16:30
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Modification for zindo is carried out.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@14 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

• modified: src/base/atoms/Satom.h
• modified: src/cndo/Cndo2.h
• modified: src/indo/Indo.h

差异

--- a/src/base/atoms/Satom.h
+++ b/src/base/atoms/Satom.h
@@ -20,11 +20,14 @@ Satom::Satom(double x, double y, double z) : Atom(x, y, z){
    this->valence.push_back(py);
    this->valence.push_back(pz);
    this->valence.push_back(px);
-   this->valence.push_back(dxy);
-   this->valence.push_back(dyz);
-   this->valence.push_back(dzz);
-   this->valence.push_back(dzx);
-   this->valence.push_back(dxxyy);
+   if(Parameters::GetInstance()->GetCurrentTheory() == CNDO2 || 
+      Parameters::GetInstance()->GetCurrentTheory() == INDO){
+      this->valence.push_back(dxy);
+      this->valence.push_back(dyz);
+      this->valence.push_back(dzz);
+      this->valence.push_back(dzx);
+      this->valence.push_back(dxxyy);
+   }
    this->bondingParameter = -18.150*Parameters::GetInstance()->GetEV2AU();
    this->coreCharge = 6.0;
    this->imuAmuS = 17.650*Parameters::GetInstance()->GetEV2AU();

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -55,7 +55,6 @@ private:
                                       Molecule* molecule, double** fockMatrix);
    void CalcAtomicElectronPopulation(double* atomicElectronPopulation,
                                      double** orbitalElectronPopulation, Molecule* molecule);
-   void CalcGammaAB(double** gammaAB, Molecule* molecule);
    void CalcOverlap(double** overlap, Molecule* molecule);
    void CalcRotatingMatrix(double** rotatingMatrix, Atom* atomA, Atom* atomB);
    void CalcDiatomicOverlapInDiatomicFrame(double** diatomicOverlap, Atom* atomA, Atom* atomB);
@@ -82,6 +81,7 @@ protected:
    string messageStartSCF;
    string messageDoneSCF;
    vector<AtomType> enableAtomTypes;
+   virtual void CalcGammaAB(double** gammaAB, Molecule* molecule);
    virtual void SetMessages();
    virtual void SetEnableAtomTypes();
    virtual double GetFockDiagElement(Atom* atomA, int atomAIndex, int firstAOIndexA, 
@@ -92,6 +92,7 @@ protected:
                                 int firstAOIndexA, int firstAOIndexB,
                                 int mu, int nu, Molecule* molecule, double** gammaAB, double** overlap,
                                 double** orbitalElectronPopulation, bool isGuess);
+   TheoryType theory;
 public:
    Cndo2();
    ~Cndo2();
@@ -100,6 +101,7 @@ public:
 };
 
 Cndo2::Cndo2(){
+   this->theory = CNDO2;
    this->SetMessages();
    this->SetEnableAtomTypes();
    //cout << "Cndo created\n";
@@ -197,8 +199,10 @@ void Cndo2::SetMolecule(Molecule* molecule){
 
    // set molecule and malloc
    this->molecule = molecule;
-   this->gammaAB = MallocerFreer::GetInstance()->MallocDoubleMatrix2d
-                   (this->molecule->GetAtomVect()->size(), this->molecule->GetAtomVect()->size());
+   if(this->theory == CNDO2 || this->theory == INDO){
+      this->gammaAB = MallocerFreer::GetInstance()->MallocDoubleMatrix2d
+                      (this->molecule->GetAtomVect()->size(), this->molecule->GetAtomVect()->size());
+   }
    this->overlap = MallocerFreer::GetInstance()->MallocDoubleMatrix2d
                    (this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs());
    this->orbitalElectronPopulation = MallocerFreer::GetInstance()->MallocDoubleMatrix2d

--- a/src/indo/Indo.h
+++ b/src/indo/Indo.h
@@ -35,6 +35,7 @@ protected:
 };
 
 Indo::Indo() : MolDS_cndo::Cndo2(){
+   this->theory = INDO;
    this->SetMessages();
    this->SetEnableAtomTypes();
    //cout << "Indo created\n";