コミット: da53aa73a47676fece7c7c572fb11894a1a3c7b1 - MolDS (git)

コミットメタ情報

• リビジョン: da53aa73a47676fece7c7c572fb11894a1a3c7b1 (tree)
• 日時: 2014-01-10 17:04:35
• 作者: Katsuhiko Nishimra <ktns.87@gmai...>
• コミッター: Katsuhiko Nishimra

ログメッセージ

Refactor UpdateSearchDirection using OptimizerState. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1635 1136aad2-a195-0410-b898-f5ea1d11b9d8

変更サマリ

• 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/optimization/SteepestDescent.h

差分

--- a/src/optimization/ConjugateGradient.cpp
+++ b/src/optimization/ConjugateGradient.cpp
@@ -110,8 +110,7 @@ void ConjugateGradient::SearchMinimum(boost::shared_ptr<ElectronicStructure> ele
       // do line search
       this->LineSearch(electronicStructure, molecule, state.GetCurrentEnergyRef(), state.GetMatrixSearchDirection(), elecState, dt);
 
-      // update matrixSearchDirection
-      this->UpdateSearchDirection(state.GetMatrixForcePtr(), state.GetOldMatrixForce(), state.GetMatrixSearchDirection(), electronicStructure, molecule, elecState);
+      this->UpdateSearchDirection(state, electronicStructure, molecule, elecState);
 
       // check convergence
       if(this->SatisfiesConvergenceCriterion(state.GetMatrixForce(),
@@ -128,33 +127,37 @@ void ConjugateGradient::SearchMinimum(boost::shared_ptr<ElectronicStructure> ele
    *lineSearchedEnergy = state.GetCurrentEnergy();
 }
 
-void ConjugateGradient::UpdateSearchDirection(double const* const** matrixForce, 
-                                              double** oldMatrixForce, 
-                                              double** matrixSearchDirection,
+void ConjugateGradient::UpdateSearchDirection(OptimizerState& stateOrig,
                                               boost::shared_ptr<ElectronicStructure> electronicStructure, 
                                               const MolDS_base::Molecule& molecule,
                                               int elecState) const{
-   for(int a=0;a<molecule.GetAtomVect().size();a++){
-      for(int i=0; i<CartesianType_end; i++){
-         oldMatrixForce[a][i] = (*matrixForce)[a][i];
+   try{
+      ConjugateGradientState& state = dynamic_cast<ConjugateGradientState&>(stateOrig);
+      for(int a=0;a<molecule.GetAtomVect().size();a++){
+         for(int i=0; i<CartesianType_end; i++){
+            state.GetOldMatrixForce()[a][i] = state.GetMatrixForce()[a][i];
+         }
       }
-   }
-   *matrixForce = electronicStructure->GetForce(elecState);
-   double beta=0.0;
-   double temp=0.0;
-   for(int a=0;a<molecule.GetAtomVect().size();a++){
-      for(int i=0; i<CartesianType_end; i++){
-         temp += pow(oldMatrixForce[a][i],2.0);
-         beta += ((*matrixForce)[a][i] - oldMatrixForce[a][i])*(*matrixForce)[a][i];
+      state.SetMatrixForce(electronicStructure->GetForce(elecState));
+      double beta=0.0;
+      double temp=0.0;
+      for(int a=0;a<molecule.GetAtomVect().size();a++){
+         for(int i=0; i<CartesianType_end; i++){
+            temp += pow(state.GetOldMatrixForce()[a][i],2.0);
+            beta += (state.GetMatrixForce()[a][i] - state.GetOldMatrixForce()[a][i])*state.GetMatrixForce()[a][i];
+         }
       }
-   }
-   beta /= temp;
-   for(int a=0;a<molecule.GetAtomVect().size();a++){
-      for(int i=0; i<CartesianType_end; i++){
-         matrixSearchDirection[a][i] *= beta;
-         matrixSearchDirection[a][i] += (*matrixForce)[a][i];
+      beta /= temp;
+      for(int a=0;a<molecule.GetAtomVect().size();a++){
+         for(int i=0; i<CartesianType_end; i++){
+            state.GetMatrixSearchDirection()[a][i] *= beta;
+            state.GetMatrixSearchDirection()[a][i] += state.GetMatrixForce()[a][i];
+         }
       }
    }
+   catch(std::bad_cast& ex){
+      throw MolDSException(this->errorMessageFailedToDowncastState);
+   }
 }
 
 

--- a/src/optimization/ConjugateGradient.h
+++ b/src/optimization/ConjugateGradient.h
@@ -45,9 +45,7 @@ private:
                       MolDS_base::Molecule& molecule,
                       double* lineSearchedEnergy,
                       bool* obainesOptimizedStructure) const;
-   void UpdateSearchDirection(double const* const** matrixForce, 
-                              double** oldMatrixForce, 
-                              double** matrixSearchDirection,
+   void UpdateSearchDirection(OptimizerState& state,
                               boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
                               const MolDS_base::Molecule& molecule,
                               int elecState) const;

--- a/src/optimization/Optimizer.cpp
+++ b/src/optimization/Optimizer.cpp
@@ -89,6 +89,8 @@ void Optimizer::Optimize(Molecule& molecule){
 void Optimizer::SetMessages(){
    this->errorMessageTheoryType = "\ttheory type = ";
    this->errorMessageTotalSteps = "\tTotal steps = ";
+   this->errorMessageFailedToDowncastState
+      = "Failed to downcast Optimizer::OptimizerState!";
    this->messageGeometyrOptimizationMetConvergence 
       = "\t\tGeometry otimization met convergence criterion(^^b\n\n\n";
    this->messageStartGeometryOptimization = "**********  START: Geometry optimization  **********\n";

--- a/src/optimization/Optimizer.h
+++ b/src/optimization/Optimizer.h
@@ -48,6 +48,7 @@ public:
 protected:
    std::string errorMessageNotEnebleTheoryType;
    std::string errorMessageGeometyrOptimizationNotConverged;
+   std::string errorMessageFailedToDowncastState;
    std::string messageLineSearchSteps;
    virtual void SetMessages();
    void UpdateMolecularCoordinates(MolDS_base::Molecule& molecule, double const* const* matrixForce, double dt) const;

--- a/src/optimization/SteepestDescent.cpp
+++ b/src/optimization/SteepestDescent.cpp
@@ -90,8 +90,7 @@ void SteepestDescent::SearchMinimum(boost::shared_ptr<ElectronicStructure> elect
       // do line search
       this->LineSearch(electronicStructure, molecule, state.GetCurrentEnergyRef(), state.GetMatrixForce(), elecState, dt);
 
-      // update force
-      state.SetMatrixForce(electronicStructure->GetForce(elecState));
+      this->UpdateSearchDirection(state, electronicStructure, molecule, elecState);
 
       // check convergence
       if(this->SatisfiesConvergenceCriterion(state.GetMatrixForce(),
@@ -103,11 +102,16 @@ void SteepestDescent::SearchMinimum(boost::shared_ptr<ElectronicStructure> elect
          *obtainesOptimizedStructure = true;
          break;
       }
-
    }
+
    *lineSearchedEnergy = state.GetCurrentEnergy();
 }
-}
-
-
 
+void SteepestDescent::UpdateSearchDirection(OptimizerState& state,
+                                            boost::shared_ptr<ElectronicStructure> electronicStructure,
+                                            const MolDS_base::Molecule& molecule,
+                                            int elecState) const{
+      // update force
+      state.SetMatrixForce(electronicStructure->GetForce(elecState));
+}
+}

--- a/src/optimization/SteepestDescent.h
+++ b/src/optimization/SteepestDescent.h
@@ -33,6 +33,10 @@ private:
                       MolDS_base::Molecule& molecule,
                       double* lineSearchedEnergy,
                       bool* obainesOptimizedStructure) const;
+   void UpdateSearchDirection(OptimizerState& state,
+                              boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
+                              const MolDS_base::Molecule& molecule,
+                              int elecState) const;
 };
 
 }