Commit: 704481b6b72da1f7244469e4b191fb509359ea54 - MolDS (git)

Commit MetaInfo

• Révision: 704481b6b72da1f7244469e4b191fb509359ea54 (tree)
• l'heure: 2012-07-02 15:47:44
• Auteur: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Message de Log

Implemented input parsing routine for BFGS method. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@854 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/base/Enums.h
• modified: src/base/InputParser.cpp
• modified: src/base/InputParser.h
• modified: src/base/factories/OptimizerFactory.cpp

Modification

--- a/src/base/Enums.h
+++ b/src/base/Enums.h
@@ -53,6 +53,7 @@ RENUMSTR_END()
 RENUMSTR_BEGIN( OptimizationMethodType, OptimizationMethodTypeStr )
    RENUMSTR( ConjugateGradientMethod,  "Conjugate gradient" )
    RENUMSTR( SteepestDescentMethod,  "Steepest descent" )
+   RENUMSTR( BFGSMethod,  "BFGS" )
    RENUMSTR( OptimizationMethodType_end,  "OptimizationMethodType_end" )
 RENUMSTR_END()
 

--- a/src/base/InputParser.cpp
+++ b/src/base/InputParser.cpp
@@ -312,6 +312,7 @@ void InputParser::SetMessages(){
    this->stringOptimization = "optimization";
    this->stringOptimizationEnd = "optimization_end";
    this->stringOptimizationMethod = "method";
+   this->stringOptimizationBFGS = "bfgs";
    this->stringOptimizationConjugateGradient = "conjugate_gradient";
    this->stringOptimizationSteepestDescent = "steepest_descent";
    this->stringOptimizationTotalSteps = "total_steps";
@@ -865,6 +866,9 @@ int InputParser::ParseConditionsOptimization(vector<string>* inputTerms, int par
          else if((*inputTerms)[parseIndex+1].compare(this->stringOptimizationSteepestDescent) == 0){
             Parameters::GetInstance()->SetMethodOptimization(SteepestDescentMethod);
          }
+         else if((*inputTerms)[parseIndex+1].compare(this->stringOptimizationBFGS) == 0){
+            Parameters::GetInstance()->SetMethodOptimization(BFGSMethod);
+         }
          else{
          }
          parseIndex++;
@@ -1430,9 +1434,17 @@ void InputParser::OutputOptimizationConditions() const{
                                              % Parameters::GetInstance()->GetMaxGradientOptimization()).str());
    this->OutputLog((boost::format("%s%lf\n") % this->messageOptimizationRmsGradient.c_str() 
                                              % Parameters::GetInstance()->GetRmsGradientOptimization()).str());
-   this->OutputLog((boost::format("%s%lf%s\n") % this->messageOptimizationTimeWidth.c_str() 
-                                               % (Parameters::GetInstance()->GetTimeWidthOptimization()/Parameters::GetInstance()->GetFs2AU())
-                                               % this->messageFs.c_str()).str());
+
+   switch(Parameters::GetInstance()->GetMethodOptimization()){
+      case ConjugateGradientMethod:
+      case SteepestDescentMethod:
+         this->OutputLog((boost::format("%s%lf%s\n") % this->messageOptimizationTimeWidth.c_str() 
+                                                     % (Parameters::GetInstance()->GetTimeWidthOptimization()/Parameters::GetInstance()->GetFs2AU())
+                                                     % this->messageFs.c_str()).str());
+         break;
+      default:
+         break;
+   }
 
    this->OutputLog("\n");
 }

--- a/src/base/InputParser.h
+++ b/src/base/InputParser.h
@@ -241,6 +241,7 @@ private:
    std::string stringOptimization;
    std::string stringOptimizationEnd;
    std::string stringOptimizationMethod;
+   std::string stringOptimizationBFGS;
    std::string stringOptimizationConjugateGradient;
    std::string stringOptimizationSteepestDescent;
    std::string stringOptimizationTotalSteps;

--- a/src/base/factories/OptimizerFactory.cpp
+++ b/src/base/factories/OptimizerFactory.cpp
@@ -35,6 +35,7 @@
 #include"../ElectronicStructure.h"
 #include"../../optimization/Optimizer.h"
 #include"../../optimization/ConjugateGradient.h"
+#include"../../optimization/BFGS.h"
 #include"../../optimization/SteepestDescent.h"
 #include"OptimizerFactory.h"
 using namespace std;
@@ -49,6 +50,9 @@ MolDS_optimization::Optimizer* OptimizerFactory::Create(OptimizationMethodType m
    if(methodType == ConjugateGradientMethod ){
       optimizer = new MolDS_optimization::ConjugateGradient();
    }
+   else if(methodType == BFGSMethod ){
+      optimizer = new MolDS_optimization::BFGS();
+   }
    else if(methodType == SteepestDescentMethod ){
       optimizer = new MolDS_optimization::SteepestDescent();
    }