Commit: e97b3200b4e004da7c91a740c5d2560c0ef49297 - MolDS (git)

Commit MetaInfo

• Revisión: e97b3200b4e004da7c91a740c5d2560c0ef49297 (tree)
• Tiempo: 2014-01-11 21:21:36
• Autor: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Factor out Optimizer::InitializeState. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1641 1136aad2-a195-0410-b898-f5ea1d11b9d8

Cambiar Resumen

• modified: src/optimization/BFGS.cpp
• modified: src/optimization/BFGS.h
• modified: src/optimization/ConjugateGradient.cpp
• modified: src/optimization/ConjugateGradient.h
• modified: src/optimization/Optimizer.h
• modified: src/optimization/SteepestDescent.h

Diferencia incremental

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -139,10 +139,6 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
    const double maxNormStep      = Parameters::GetInstance()->GetMaxNormStepOptimization();
    BFGSState state(molecule);
 
-   // initialize Hessian with unit matrix
-   const double one = 1;
-   MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension, &one, 0, &state.GetMatrixHessian()[0][0], dimension+1);
-
    // initial calculation
    bool requireGuess = true;
    this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, this->CanOutputLogs());
@@ -151,6 +147,8 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
    requireGuess = false;
    state.SetMatrixForce(electronicStructure->GetForce(elecState));
 
+   this->InitializeState(state, molecule);
+
    for(int s=0; s<totalSteps; s++){
       this->OutputLog(boost::format("%s%d\n\n") % this->messageStartBFGSStep % (s+1));
 
@@ -228,6 +226,14 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
    *lineSearchedEnergy = state.GetCurrentEnergy();
 }
 
+void BFGS::InitializeState(OptimizerState &stateOrig, const Molecule& molecule) const{
+   const MolDS_wrappers::molds_blas_int dimension = molecule.GetAtomVect().size()*CartesianType_end;
+   const double one = 1;
+   BFGSState& state = stateOrig.CastRef<BFGSState>();
+   // initialize Hessian with unit matrix
+   MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension, &one, 0, &state.GetMatrixHessian()[0][0], dimension+1);
+}
+
 void BFGS::CalcRFOStep(double* vectorStep,
                        double const* const* matrixHessian,
                        double const* vectorForce,

--- a/src/optimization/BFGS.h
+++ b/src/optimization/BFGS.h
@@ -78,6 +78,7 @@ private:
                               bool* obainesOptimizedStructure) const;
 
 protected:
+   void InitializeState(OptimizerState &state, const MolDS_base::Molecule& molecule) const;
    void CalcRFOStep(double* vectorStep,
                     double const* const* matrixHessian,
                     double const* vectorForce,

--- a/src/optimization/ConjugateGradient.cpp
+++ b/src/optimization/ConjugateGradient.cpp
@@ -96,11 +96,7 @@ void ConjugateGradient::SearchMinimum(boost::shared_ptr<ElectronicStructure> ele
    requireGuess = false;
    state.SetMatrixForce(electronicStructure->GetForce(elecState));
 
-   for(int a=0;a<molecule.GetAtomVect().size();a++){
-      for(int i=0; i<CartesianType_end; i++){
-         state.GetMatrixSearchDirection()[a][i] = state.GetMatrixForce()[a][i];
-      }
-   }
+   this->InitializeState(state, molecule);
 
    // conugate gradient loop
    for(int s=0; s<totalSteps; s++){
@@ -127,6 +123,15 @@ void ConjugateGradient::SearchMinimum(boost::shared_ptr<ElectronicStructure> ele
    *lineSearchedEnergy = state.GetCurrentEnergy();
 }
 
+void ConjugateGradient::InitializeState(OptimizerState &stateOrig, const Molecule& molecule) const{
+   ConjugateGradientState& state = stateOrig.CastRef<ConjugateGradientState>();
+   for(int a=0;a<molecule.GetAtomVect().size();a++){
+      for(int i=0; i<CartesianType_end; i++){
+         state.GetMatrixSearchDirection()[a][i] = state.GetMatrixForce()[a][i];
+      }
+   }
+}
+
 void ConjugateGradient::UpdateSearchDirection(OptimizerState& stateOrig,
                                               boost::shared_ptr<ElectronicStructure> electronicStructure, 
                                               const MolDS_base::Molecule& molecule,

--- a/src/optimization/ConjugateGradient.h
+++ b/src/optimization/ConjugateGradient.h
@@ -45,6 +45,7 @@ private:
                       MolDS_base::Molecule& molecule,
                       double* lineSearchedEnergy,
                       bool* obainesOptimizedStructure) const;
+   void InitializeState(OptimizerState &state, const MolDS_base::Molecule& molecule) const;
    void UpdateSearchDirection(OptimizerState& state,
                               boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
                               const MolDS_base::Molecule& molecule,

--- a/src/optimization/Optimizer.h
+++ b/src/optimization/Optimizer.h
@@ -102,6 +102,7 @@ private:
                               MolDS_base::Molecule& molecule,
                               double* lineSearchedEnergy,
                               bool* obainesOptimizedStructure) const = 0;
+   virtual void InitializeState(OptimizerState &state, const MolDS_base::Molecule& molecule) const = 0;
 };
 
 }

--- a/src/optimization/SteepestDescent.h
+++ b/src/optimization/SteepestDescent.h
@@ -33,6 +33,7 @@ private:
                       MolDS_base::Molecule& molecule,
                       double* lineSearchedEnergy,
                       bool* obainesOptimizedStructure) const;
+   void InitializeState(OptimizerState&, const MolDS_base::Molecule&) const{}
    void UpdateSearchDirection(OptimizerState& state,
                               boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
                               const MolDS_base::Molecule& molecule,