Commit: bedf6dbad2227b67f28075d37e03ca263c83eab6 - MolDS (git)

Commit MetaInfo

• Revision: bedf6dbad2227b67f28075d37e03ca263c83eab6 (tree)
• Time: 2012-11-27 17:17:32
• Author: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1141 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

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

Incremental Difference

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -66,7 +66,36 @@ void BFGS::SetMessages(){
       = "Error in optimization::BFGS::Optimize: Optimization did not met convergence criterion.\n";
    this->errorMessageNaNInRFOStep
       = "Error in optimization::BFGS::Optimize: RFO step has gone NaN. (lambda * s[%d] = %e, lambda = %e, alpha = %e)\n";
-   this->messageStartBFGSStep = "\n==========  START: BFGS step ";
+
+   this->messageStartBFGSStep
+      = "\n==========  START: BFGS step ";
+   this->messageHillClimbing =
+      "Detected hill climbing.\n"
+      "Rolling back molecular geometry.\n";
+   this->messageRecalculateRFOStep
+      = "Recalculating RFO step...\n";
+   this->messageRawHessianEigenvalues
+      = "Eigenvalues of the raw Hessian:";
+   this->messageShiftedHessianEigenvalues
+      = "Eigenvalues of the level shifted hessian:";
+
+   this->formatEnergyChangeComparison =
+      "\n"
+      "actual energy change          = %e\n"
+      "expected energy change        = %e\n"
+      "actual/expected energy change = %f\n";
+   this->formatLowestHessianEigenvalue
+      = "Lowest eigenvalue of the augmented Hessian     = %f\n";
+   this->format2ndLowestHessianEigenvalue
+      = "2nd lowest eigenvalue of the augmented Hessian = %f\n";
+   this->format3rdLowestHessianEigenvalue
+      = "3rd lowest eigenvalue of the augmented Hessian = %f\n";
+   this->formatRFOStepSize
+      = "Calculated RFO step size                       = %f\n";
+   this->formatTrustRadiusIs
+      = "Trust radius is %f\n";
+   this->formatIncreaseScalingFactor
+      = "Scaling factor is increased to %e.\n";
 }
 
 void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStructure,
@@ -190,12 +219,8 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
          bool aproxcheckCanOutputLogs = true;
          tempCanOutputLogs = molecule.CanOutputLogs();
          molecule.SetCanOutputLogs(aproxcheckCanOutputLogs);
-         this->OutputLog((boost::format("\n"
-                                        "actual energy change          = %e\n"
-                                        "expected energy change        = %e\n"
-                                        "actual/expected energy change = %f\n")
-                                        % (lineSearchCurrentEnergy-referenceEnergy)
-                                        % approximateChange % r));
+         this->OutputLog(boost::format(this->formatEnergyChangeComparison)
+               % (lineSearchCurrentEnergy-lineSearchInitialEnergy) % approximateChange % r);
          molecule.SetCanOutputLogs(tempCanOutputLogs);
 
          // check convergence
@@ -216,8 +241,7 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
             bool tempCanOutputLogs = molecule.CanOutputLogs();
             bool rollbackCanOutputLogs = true;
             molecule.SetCanOutputLogs(rollbackCanOutputLogs);
-            this->OutputLog("Detected hill climbing.\n"
-                            "Rolling back molecular geometry.\n");
+            this->OutputLog(this->messageHillClimbing);
             for(int i=0;i<molecule.GetNumberAtoms();i++){
                const Atom* atom = molecule.GetAtom(i);
                double*     xyz  = atom->GetXyz();
@@ -335,17 +359,17 @@ void BFGS::CalcRFOStep(double* vectorStep,
          }
          normStep = sqrt(normStep);
 
-         this->OutputLog(boost::format("Lowest eigenvalue of the augmented Hessian     = %f\n") % vectorEigenValues[0]);
-         this->OutputLog(boost::format("2nd lowest eigenvalue of the augmented Hessian = %f\n") % vectorEigenValues[1]);
-         this->OutputLog(boost::format("3rd lowest eigenvalue of the augmented Hessian = %f\n") % vectorEigenValues[2]);
-         this->OutputLog(boost::format("Calculated RFO step size                       = %f\n") % normStep);
+         this->OutputLog(boost::format(this->formatLowestHessianEigenvalue)    % vectorEigenValues[0]);
+         this->OutputLog(boost::format(this->format2ndLowestHessianEigenvalue) % vectorEigenValues[1]);
+         this->OutputLog(boost::format(this->format3rdLowestHessianEigenvalue) % vectorEigenValues[2]);
+         this->OutputLog(boost::format(this->formatRFOStepSize)                % normStep);
+         this->OutputLog(boost::format(this->formatTrustRadiusIs)              % trustRadius);
 
-         this->OutputLog(boost::format("Trust radius is %f\n") % trustRadius);
          // Limit the step size to trustRadius
          if(normStep > trustRadius){
             alpha *= normStep / trustRadius * 1.1; // 1.1 is speed up factor
-            this->OutputLog(boost::format("Scaling factor is increased to %e.\n") % alpha);
-            this->OutputLog("Recalculating RFO step...\n");
+            this->OutputLog(boost::format(this->formatTrustRadiusIs) % alpha);
+            this->OutputLog(this->messageRecalculateRFOStep);
          }
       }while(normStep > trustRadius);
    }
@@ -506,7 +530,7 @@ void BFGS::ShiftHessianRedundantMode(double** matrixHessian,
                                                     calcEigenVectors);
 
       // Output eigenvalues of the raw Hessianto the log
-      this->OutputLog("Eigenvalues of the raw Hessian:");
+      this->OutputLog(this->messageRawHessianEigenvalues);
       for(int i=0;i<dimension;i++){
          if((i%6) == 0){
             this->OutputLog(boost::format("\n%e")%vectorHessianEigenValues[i]);
@@ -557,7 +581,7 @@ void BFGS::ShiftHessianRedundantMode(double** matrixHessian,
       }
 
       // Output eigenvalues of the raw Hessianto the log
-      this->OutputLog("Eigenvalues of the level shifted hessian:");
+      this->OutputLog(this->messageShiftedHessianEigenvalues);
       for(int i=0;i<dimension;i++){
          if((i%6) == 0){
             this->OutputLog(boost::format("\n%e")%vectorHessianEigenValues[i]);

--- a/src/optimization/BFGS.h
+++ b/src/optimization/BFGS.h
@@ -29,7 +29,21 @@ protected:
    void SetMessages();
 private:
    std::string errorMessageNaNInRFOStep;
+
    std::string messageStartBFGSStep;
+   std::string messageHillClimbing;
+   std::string messageRecalculateRFOStep;
+   std::string messageRawHessianEigenvalues;
+   std::string messageShiftedHessianEigenvalues;
+
+   std::string formatEnergyChangeComparison;
+   std::string formatLowestHessianEigenvalue;
+   std::string format2ndLowestHessianEigenvalue;
+   std::string format3rdLowestHessianEigenvalue;
+   std::string formatRFOStepSize;
+   std::string formatTrustRadiusIs;
+   std::string formatIncreaseScalingFactor;
+
    virtual void SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
                               MolDS_base::Molecule& molecule,
                               double* lineSearchedEnergy,