提交: bfd0f98715a0777243b2fb7568a89755025eccb5 - MolDS (git)

Commit MetaInfo

• 修訂: bfd0f98715a0777243b2fb7568a89755025eccb5 (tree)
• 時間: 2012-11-26 20:41:54
• 作者: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Read initial trust radius and maximum step size from input file. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1131 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/base/InputParser.cpp
• modified: src/base/InputParser.h
• modified: src/base/Parameters.cpp
• modified: src/base/Parameters.h
• modified: src/optimization/BFGS.cpp

差異

--- a/src/base/InputParser.cpp
+++ b/src/base/InputParser.cpp
@@ -178,6 +178,8 @@ void InputParser::SetMessages(){
    this->messageOptimizationMaxGradient = "\t\tMax gradient: ";
    this->messageOptimizationRmsGradient = "\t\tRms gradient: ";
    this->messageOptimizationTimeWidth   = "\t\tFictious time width: ";
+   this->messageOptimizationInitialTrustRadius = "\t\tInitial trust radius: ";
+   this->messageOptimizationMaxNormStep        = "\t\tMax size of the optimization step: ";
 
    // Frequencies (Normal modes)
    this->messageFrequenciesConditions    = "\tFrequencies (Normal modes) analysis conditions:\n";
@@ -360,6 +362,8 @@ void InputParser::SetMessages(){
    this->stringOptimizationMaxGradient       = "max_gradient";
    this->stringOptimizationRmsGradient       = "rms_gradient";
    this->stringOptimizationTimeWidth         = "dt";
+   this->stringOptimizationInitialTrustRadius = "initialtrustradius";
+   this->stringOptimizationMaxNormStep        = "maxnormstep";
 
    // Frequencies (Normal modes)
    this->stringFrequencies          = "frequencies";
@@ -1017,6 +1021,18 @@ int InputParser::ParseConditionsOptimization(vector<string>* inputTerms, int par
          Parameters::GetInstance()->SetRmsGradientOptimization(rmsGradient);
          parseIndex++;
       }
+      // Initial trust radius.
+      if((*inputTerms)[parseIndex].compare(this->stringOptimizationInitialTrustRadius) == 0){
+         double initialTrustRadius = atof((*inputTerms)[parseIndex+1].c_str());
+         Parameters::GetInstance()->SetInitialTrustRadiusOptimization(initialTrustRadius);
+         parseIndex++;
+      }
+      // Max size of optimization step.
+      if((*inputTerms)[parseIndex].compare(this->stringOptimizationMaxNormStep) == 0){
+         double maxNormStep = atof((*inputTerms)[parseIndex+1].c_str());
+         Parameters::GetInstance()->SetMaxNormStepOptimization(maxNormStep);
+         parseIndex++;
+      }
       parseIndex++;   
    }
    return parseIndex;
@@ -1667,6 +1683,11 @@ void InputParser::OutputOptimizationConditions() const{
                                                     % (Parameters::GetInstance()->GetTimeWidthOptimization()/Parameters::GetInstance()->GetFs2AU())
                                                     % this->messageFs.c_str());
          break;
+			case BFGSMethod:
+         this->OutputLog(boost::format("%s%lf\n") % this->messageOptimizationInitialTrustRadius.c_str()
+                                                    % Parameters::GetInstance()->GetInitialTrustRadiusOptimization());
+         this->OutputLog(boost::format("%s%lf\n") % this->messageOptimizationMaxNormStep.c_str()
+                                                    % Parameters::GetInstance()->GetMaxNormStepOptimization());
       default:
          break;
    }

--- a/src/base/InputParser.h
+++ b/src/base/InputParser.h
@@ -118,6 +118,8 @@ private:
    std::string messageOptimizationTimeWidth;
    std::string messageOptimizationRmsGradient;
    std::string messageOptimizationMaxGradient;
+   std::string messageOptimizationInitialTrustRadius;
+   std::string messageOptimizationMaxNormStep;
    // Frequencies (Normal modes)
    std::string messageFrequenciesConditions;
    std::string messageFrequenciesElecState;
@@ -279,6 +281,8 @@ private:
    std::string stringOptimizationMaxGradient;
    std::string stringOptimizationRmsGradient;
    std::string stringOptimizationTimeWidth;
+   std::string stringOptimizationInitialTrustRadius;
+   std::string stringOptimizationMaxNormStep;
    // Frequencies (Normal modes)
    std::string stringFrequencies;
    std::string stringFrequenciesEnd;

--- a/src/base/Parameters.cpp
+++ b/src/base/Parameters.cpp
@@ -197,6 +197,8 @@ void Parameters::SetDefaultValues(){
    this->maxGradientOptimization          = 0.00045;
    this->rmsGradientOptimization          = 0.00030;
    this->timeWidthOptimization            = 50.0*this->fs2AU;
+   this->initialTrustRadiusOptimization   = 0.3;
+   this->maxNormStepOptimization          = 0.3;
    // Frequencies
    this->requiresFrequencies             = false;
    this->electronicStateIndexFrequencies = 0;
@@ -887,6 +889,22 @@ void Parameters::SetRmsGradientOptimization(double rmsGradient){
    this->rmsGradientOptimization = rmsGradient;
 }
 
+double Parameters::GetInitialTrustRadiusOptimization() const{
+   return this->initialTrustRadiusOptimization;
+}
+
+void Parameters::SetInitialTrustRadiusOptimization(double initialTrustRadius){
+   this->initialTrustRadiusOptimization = initialTrustRadius;
+}
+
+double Parameters::GetMaxNormStepOptimization() const{
+   return this->maxNormStepOptimization;
+}
+
+void Parameters::SetMaxNormStepOptimization(double maxNormStep){
+   this->maxNormStepOptimization = maxNormStep;
+}
+
 double Parameters::GetTimeWidthOptimization() const{
    return this->timeWidthOptimization;
 }

--- a/src/base/Parameters.h
+++ b/src/base/Parameters.h
@@ -197,6 +197,10 @@ public:
    void                   SetRmsGradientOptimization(double rmsGradient);
    double                 GetTimeWidthOptimization() const;
    void                   SetTimeWidthOptimization(double timeWidth);
+   double                 GetInitialTrustRadiusOptimization() const;
+   void                   SetInitialTrustRadiusOptimization(double initialTrustRadius);
+   double                 GetMaxNormStepOptimization() const;
+   void                   SetMaxNormStepOptimization(double maxNormStep);
    // Frequencies 
    bool RequiresFrequencies() const;
    void SetRequiresFrequencies(bool requiresFrequencies);
@@ -308,6 +312,8 @@ private:
    double                 maxGradientOptimization;
    double                 rmsGradientOptimization;
    double                 timeWidthOptimization;
+   double                 initialTrustRadiusOptimization;
+   double                 maxNormStepOptimization;
    // Frequencies
    bool requiresFrequencies;
    int  electronicStateIndexFrequencies;

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -88,8 +88,8 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
    double** matrixOldCoordinates = NULL;
    double*  vectorOldCoordinates = NULL;
    double** matrixDisplacement   = NULL;
-   double       trustRadius     = 0.3;
-   const double maxNormStep     = 0.3;
+   double       trustRadius      = Parameters::GetInstance()->GetInitialTrustRadiusOptimization();
+   const double maxNormStep      = Parameters::GetInstance()->GetMaxNormStepOptimization();
 
    try{
       // initialize Hessian with unit matrix