提交: 5e5e06ef01b08a5c0f03ee5eba75f5237038d311 - MolDS (git)

Commit MetaInfo

• 修訂: 5e5e06ef01b08a5c0f03ee5eba75f5237038d311 (tree)
• 時間: 2014-01-17 11:24:08
• 作者: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Factor out Optimizer::CalcNextStepGeometry. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1646 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• 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.cpp
• modified: src/optimization/SteepestDescent.h

差異

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -144,7 +144,6 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
    this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, this->CanOutputLogs());
    state.SetCurrentEnergy(electronicStructure->GetElectronicEnergy(elecState));
 
-   requireGuess = false;
    state.SetMatrixForce(electronicStructure->GetForce(elecState));
 
    this->InitializeState(state, molecule);
@@ -154,24 +153,7 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
 
       this->PrepareState(state, molecule, electronicStructure, elecState);
 
-      // Take a RFO step
-      bool doLineSearch = false;
-      bool tempCanOutputLogs = false;
-      state.SetInitialEnergy(state.GetCurrentEnergy());
-      if(doLineSearch){
-         this->LineSearch(electronicStructure, molecule, state.GetCurrentEnergyRef(), state.GetMatrixStep(), elecState, dt);
-      }
-      else{
-         this->UpdateMolecularCoordinates(molecule, state.GetMatrixStep());
-
-         // Broadcast to all processes
-         int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
-         molecule.BroadcastConfigurationToAllProcesses(root);
-
-         this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, tempCanOutputLogs);
-         state.SetCurrentEnergy(electronicStructure->GetElectronicEnergy(elecState));
-      }
-      this->OutputMoleculeElectronicStructure(electronicStructure, molecule, this->CanOutputLogs());
+      this->CalcNextStepGeometry(molecule, state, electronicStructure, elecState, dt);
 
       this->UpdateTrustRadius(state.GetTrustRadiusRef(), state.GetApproximateChange(), state.GetInitialEnergy(), state.GetCurrentEnergy());
 
@@ -246,6 +228,35 @@ void BFGS::PrepareState(OptimizerState& stateOrig,
                                                             state.GetVectorStep())
                              );
 }
+      
+void BFGS::CalcNextStepGeometry(Molecule &molecule,
+                                OptimizerState& stateOrig,
+                                boost::shared_ptr<ElectronicStructure> electronicStructure,
+                                const int elecState,
+                                const double dt) const{
+   BFGSState& state = stateOrig.CastRef<BFGSState>();
+
+   // Take a RFO step
+   bool doLineSearch = false;
+   bool tempCanOutputLogs = false;
+   bool requireGuess = false;
+   state.SetInitialEnergy(state.GetCurrentEnergy());
+   if(doLineSearch){
+      this->LineSearch(electronicStructure, molecule, state.GetCurrentEnergyRef(), state.GetMatrixStep(), elecState, dt);
+   }
+   else{
+      this->UpdateMolecularCoordinates(molecule, state.GetMatrixStep());
+
+      // Broadcast to all processes
+      int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
+      molecule.BroadcastConfigurationToAllProcesses(root);
+
+      this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, tempCanOutputLogs);
+      state.SetCurrentEnergy(electronicStructure->GetElectronicEnergy(elecState));
+   }
+
+   this->OutputMoleculeElectronicStructure(electronicStructure, molecule, this->CanOutputLogs());
+}
 
 void BFGS::CalcRFOStep(double* vectorStep,
                        double const* const* matrixHessian,

--- a/src/optimization/BFGS.h
+++ b/src/optimization/BFGS.h
@@ -96,6 +96,11 @@ protected:
                              const MolDS_base::Molecule& molecule,
                              const boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
                              const int elecState) const;
+   void CalcNextStepGeometry(MolDS_base::Molecule &molecule,
+                             OptimizerState& state,
+                             boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
+                             const int elecState,
+                             const double dt) const;
    void CalcRFOStep(double* vectorStep,
                     double const* const* matrixHessian,
                     double const* vectorForce,

--- a/src/optimization/ConjugateGradient.cpp
+++ b/src/optimization/ConjugateGradient.cpp
@@ -104,10 +104,7 @@ void ConjugateGradient::SearchMinimum(boost::shared_ptr<ElectronicStructure> ele
 
       this->PrepareState(state, molecule, electronicStructure, elecState);
 
-      state.SetInitialEnergy(state.GetCurrentEnergy());
-
-      // do line search
-      this->LineSearch(electronicStructure, molecule, state.GetCurrentEnergyRef(), state.GetMatrixSearchDirection(), elecState, dt);
+      this->CalcNextStepGeometry(molecule, state, electronicStructure, elecState, dt);
 
       this->UpdateSearchDirection(state, electronicStructure, molecule, elecState);
 
@@ -135,6 +132,18 @@ void ConjugateGradient::InitializeState(OptimizerState &stateOrig, const Molecul
    }
 }
 
+void ConjugateGradient::CalcNextStepGeometry(Molecule &molecule,
+                                             OptimizerState& stateOrig,
+                                             boost::shared_ptr<ElectronicStructure> electronicStructure,
+                                             const int elecState,
+                                             const double dt) const{
+   ConjugateGradientState& state = stateOrig.CastRef<ConjugateGradientState>();
+
+   state.SetInitialEnergy(state.GetCurrentEnergy());
+
+   this->LineSearch(electronicStructure, molecule, state.GetCurrentEnergyRef(), state.GetMatrixSearchDirection(), elecState, dt);
+}
+
 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
@@ -53,6 +53,11 @@ private:
                              const MolDS_base::Molecule& molecule,
                              const boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
                              const int elecState) const{};
+   void CalcNextStepGeometry(MolDS_base::Molecule &molecule,
+                             OptimizerState& state,
+                             boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
+                             const int elecState,
+                             const double dt) 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
@@ -108,6 +108,11 @@ private:
                              const MolDS_base::Molecule& molecule,
                              const boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
                              const int elecState) const = 0;
+   virtual void CalcNextStepGeometry(MolDS_base::Molecule& molecule,
+                                     OptimizerState& state,
+                                     boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
+                                     const int elecState,
+                                     const double dt) const= 0;
    virtual const std::string& OptimizationStepMessage() const = 0;
 };
 

--- a/src/optimization/SteepestDescent.cpp
+++ b/src/optimization/SteepestDescent.cpp
@@ -87,8 +87,7 @@ void SteepestDescent::SearchMinimum(boost::shared_ptr<ElectronicStructure> elect
       this->OutputLog(boost::format("%s%d\n\n") % this->messageStartSteepestDescentStep.c_str() % (s+1));
       state.SetInitialEnergy(state.GetCurrentEnergy());
 
-      // do line search
-      this->LineSearch(electronicStructure, molecule, state.GetCurrentEnergyRef(), state.GetMatrixForce(), elecState, dt);
+      this->CalcNextStepGeometry(molecule, state, electronicStructure, elecState, dt);
 
       this->UpdateSearchDirection(state, electronicStructure, molecule, elecState);
 
@@ -107,6 +106,16 @@ void SteepestDescent::SearchMinimum(boost::shared_ptr<ElectronicStructure> elect
    *lineSearchedEnergy = state.GetCurrentEnergy();
 }
 
+void SteepestDescent::CalcNextStepGeometry(Molecule &molecule,
+                                             OptimizerState& state,
+                                             boost::shared_ptr<ElectronicStructure> electronicStructure,
+                                             const int elecState,
+                                             const double dt) const{
+   state.SetInitialEnergy(state.GetCurrentEnergy());
+
+   this->LineSearch(electronicStructure, molecule, state.GetCurrentEnergyRef(), state.GetMatrixForce(), elecState, dt);
+}
+
 void SteepestDescent::UpdateSearchDirection(OptimizerState& state,
                                             boost::shared_ptr<ElectronicStructure> electronicStructure,
                                             const MolDS_base::Molecule& molecule,

--- a/src/optimization/SteepestDescent.h
+++ b/src/optimization/SteepestDescent.h
@@ -41,6 +41,11 @@ private:
                              const MolDS_base::Molecule& molecule,
                              const boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
                              const int elecState) const{};
+   void CalcNextStepGeometry(MolDS_base::Molecule &molecule,
+                             OptimizerState& state,
+                             boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
+                             const int elecState,
+                             const double dt) const;
    void UpdateSearchDirection(OptimizerState& state,
                               boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
                               const MolDS_base::Molecule& molecule,