提交: f91b082963ada498a9462715519d3d9843802dd6 - MolDS (git)

Commit MetaInfo

• 修订版: f91b082963ada498a9462715519d3d9843802dd6 (tree)
• 时间: 2013-07-24 18:41:34
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

const is added to ElectronicStructure::GetForce. #29723

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1418 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

• modified: src/base/ElectronicStructure.h
• modified: src/cndo/Cndo2.cpp
• modified: src/cndo/Cndo2.h
• modified: src/md/MD.cpp
• modified: src/nasco/NASCO.cpp
• modified: src/optimization/BFGS.cpp
• modified: src/optimization/ConjugateGradient.cpp
• modified: src/optimization/ConjugateGradient.h
• modified: src/optimization/Optimizer.cpp
• modified: src/optimization/Optimizer.h
• modified: src/optimization/SteepestDescent.cpp
• modified: src/rpmd/RPMD.cpp

差异

--- a/src/base/ElectronicStructure.h
+++ b/src/base/ElectronicStructure.h
@@ -33,8 +33,8 @@ public:
    virtual void OutputCISResults() const = 0;
    virtual double const* const* GetMatrixCIS() const = 0;
    virtual double const*        GetExcitedEnergies() const = 0;
-   virtual double** GetForce(int elecState) = 0;
-   virtual double*** GetForce(const std::vector<int>& elecStates) = 0;
+   virtual double const* const*        GetForce(int elecState) = 0;
+   virtual double const* const* const* GetForce(const std::vector<int>& elecStates) = 0;
    virtual double GetElectronicEnergy(int elecState) const = 0;
    virtual double GetCoreRepulsionEnergy() const = 0;
    virtual double GetVdWCorrectionEnergy() const = 0;

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -709,12 +709,12 @@ double Cndo2::GetVdWCorrectionEnergy() const{
    return this->vdWCorrectionEnergy;
 }
 
-double*** Cndo2::GetForce(const vector<int>& elecStates){
+double const* const* const* Cndo2::GetForce(const vector<int>& elecStates){
    this->CalcForce(elecStates);
    return this->matrixForce;
 }
 
-double** Cndo2::GetForce(int elecState){
+double const* const* Cndo2::GetForce(int elecState){
    vector<int> elecStates;
    elecStates.push_back(elecState);
    this->CalcForce(elecStates);

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -37,8 +37,8 @@ public:
    virtual void OutputCISResults() 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 const* const*        GetForce(int elecState);
+   double const* const* const* GetForce(const std::vector<int>& elecStates);
    double GetElectronicEnergy(int elecState) const;
    double GetCoreRepulsionEnergy() const;
    double GetVdWCorrectionEnergy() const;

--- a/src/md/MD.cpp
+++ b/src/md/MD.cpp
@@ -76,8 +76,8 @@ void MD::DoMD(){
    double dt            = Parameters::GetInstance()->GetTimeWidthMD();
    double time          = 0.0;
    bool requireGuess    = false;
-   double** matrixForce = NULL;
    double initialEnergy = 0.0;
+   double const* const* matrixForce = NULL;
 
    // initial calculation
    electronicStructure->DoSCF();

--- a/src/nasco/NASCO.cpp
+++ b/src/nasco/NASCO.cpp
@@ -90,8 +90,8 @@ void NASCO::DoNASCO(Molecule& molecule){
    int nonAdiabaticPhaseIndex = 0;
    double time                = 0.0;
    bool requireGuess          = false;
-   double** matrixForce       = NULL;
    double initialEnergy       = 0.0;
+   double const* const* matrixForce = NULL;
 
    // initial calculation
    elecState = Parameters::GetInstance()->GetInitialElectronicStateNASCO();

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -106,10 +106,10 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
    int totalSteps = Parameters::GetInstance()->GetTotalStepsOptimization();
    double maxGradientThreshold = Parameters::GetInstance()->GetMaxGradientOptimization();
    double rmsGradientThreshold = Parameters::GetInstance()->GetRmsGradientOptimization();
-   double lineSearchCurrentEnergy = 0.0;
-   double lineSearchInitialEnergy = 0.0;
-   double** matrixForce = NULL;
-   double* vectorForce = NULL;
+   double lineSearchCurrentEnergy   = 0.0;
+   double lineSearchInitialEnergy   = 0.0;
+   double const* const* matrixForce = NULL;
+   double const* vectorForce        = NULL;
    const int dimension = molecule.GetNumberAtoms()*CartesianType_end;
    double** matrixHessian        = NULL;
    double*  vectorOldForce       = NULL;

--- a/src/optimization/ConjugateGradient.cpp
+++ b/src/optimization/ConjugateGradient.cpp
@@ -74,7 +74,7 @@ void ConjugateGradient::SearchMinimum(boost::shared_ptr<ElectronicStructure> ele
    double rmsGradientThreshold = Parameters::GetInstance()->GetRmsGradientOptimization();
    double lineSearchCurrentEnergy = 0.0;
    double lineSearchInitialEnergy = 0.0;
-   double** matrixForce = NULL;
+   double const* const* matrixForce = NULL;
    double** oldMatrixForce = NULL;
    double** matrixSearchDirection = NULL;
 
@@ -127,7 +127,7 @@ void ConjugateGradient::SearchMinimum(boost::shared_ptr<ElectronicStructure> ele
    *lineSearchedEnergy = lineSearchCurrentEnergy;
 }
 
-void ConjugateGradient::UpdateSearchDirection(double*** matrixForce, 
+void ConjugateGradient::UpdateSearchDirection(double const* const** matrixForce, 
                                               double** oldMatrixForce, 
                                               double** matrixSearchDirection,
                                               boost::shared_ptr<ElectronicStructure> electronicStructure, 

--- a/src/optimization/ConjugateGradient.h
+++ b/src/optimization/ConjugateGradient.h
@@ -33,7 +33,7 @@ private:
                       MolDS_base::Molecule& molecule,
                       double* lineSearchedEnergy,
                       bool* obainesOptimizedStructure) const;
-   void UpdateSearchDirection(double*** matrixForce, 
+   void UpdateSearchDirection(double const* const** matrixForce, 
                               double** oldMatrixForce, 
                               double** matrixSearchDirection,
                               boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,

--- a/src/optimization/Optimizer.cpp
+++ b/src/optimization/Optimizer.cpp
@@ -212,7 +212,7 @@ void Optimizer::LineSearch(boost::shared_ptr<ElectronicStructure> electronicStru
    lineSearchCurrentEnergy = electronicStructure->GetElectronicEnergy(elecState);
 }
 
-bool Optimizer::SatisfiesConvergenceCriterion(double** matrixForce, 
+bool Optimizer::SatisfiesConvergenceCriterion(double const* const* matrixForce, 
                                               const MolDS_base::Molecule& molecule,
                                               double oldEnergy,
                                               double currentEnergy,

--- a/src/optimization/Optimizer.h
+++ b/src/optimization/Optimizer.h
@@ -37,7 +37,7 @@ protected:
                                   MolDS_base::Molecule& molecule,
                                   bool requireGuess, 
                                   bool printsLogs) const;
-   bool SatisfiesConvergenceCriterion(double** matrixForce, 
+   bool SatisfiesConvergenceCriterion(double const* const* matrixForce, 
                                       const MolDS_base::Molecule& molecule,
                                       double oldEnergy,
                                       double currentEnergy,

--- a/src/optimization/SteepestDescent.cpp
+++ b/src/optimization/SteepestDescent.cpp
@@ -71,9 +71,9 @@ void SteepestDescent::SearchMinimum(boost::shared_ptr<ElectronicStructure> elect
    int    totalSteps           = Parameters::GetInstance()->GetTotalStepsOptimization();
    double maxGradientThreshold = Parameters::GetInstance()->GetMaxGradientOptimization();
    double rmsGradientThreshold = Parameters::GetInstance()->GetRmsGradientOptimization();
-   double lineSearchCurrentEnergy = 0.0;
-   double lineSearchInitialEnergy = 0.0;
-   double** matrixForce = NULL;
+   double lineSearchCurrentEnergy   = 0.0;
+   double lineSearchInitialEnergy   = 0.0;
+   double const* const* matrixForce = NULL;
 
    // initial calculation
    bool requireGuess = true;

--- a/src/rpmd/RPMD.cpp
+++ b/src/rpmd/RPMD.cpp
@@ -95,7 +95,8 @@ void RPMD::UpdateMomenta(const vector<boost::shared_ptr<Molecule> >& molecularBe
    for(int b=0; b<numBeads; b++){
       int preB  = b==0 ? numBeads-1 : b-1;
       int postB = b==numBeads-1 ? 0 : b+1;
-      double** electronicForceMatrix = electronicStructureBeads[b]->GetForce(elecState);;
+      double const* const* electronicForceMatrix 
+         = electronicStructureBeads[b]->GetForce(elecState);;
       for(int a=0; a<numAtom; a++){
          Atom* atom      = molecularBeads[b]->GetAtom(a);
          Atom* preAtom   = molecularBeads[preB]->GetAtom(a);