Commit: ec8ff0071aba9c9f51bdbabeb0a4845335bcbb1c - MolDS (git)

Commit MetaInfo

• Révision: ec8ff0071aba9c9f51bdbabeb0a4845335bcbb1c (tree)
• l'heure: 2012-07-05 05:20:13
• Auteur: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Message de Log

typo fix: roop -> loop #28772

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@866 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/base/InputParser.cpp
• modified: src/mc/MC.cpp
• modified: src/optimization/ConjugateGradient.cpp
• modified: src/rpmd/RPMD.cpp
• modified: src/zindo/ZindoS.cpp

Modification

--- a/src/base/InputParser.cpp
+++ b/src/base/InputParser.cpp
@@ -688,7 +688,7 @@ int InputParser::ParseConditionsCIS(vector<string>* inputTerms, int parseIndex)
          }
          parseIndex++;
       }
-      // max iterations for the Davidson roop
+      // max iterations for the Davidson loop
       if((*inputTerms)[parseIndex].compare(this->stringCISMaxIter) == 0){
          int maxIter = atoi((*inputTerms)[parseIndex+1].c_str());
          Parameters::GetInstance()->SetMaxIterationsCIS(maxIter);

--- a/src/mc/MC.cpp
+++ b/src/mc/MC.cpp
@@ -111,7 +111,7 @@ void MC::DoMC(int totalSteps, int elecState, double temperature, double stepWidt
    this->OutputLog(this->messageinitialConditionMC);
    this->OutputMolecule(*currentES, *this->molecule, elecState);
 
-   // Monte Carlo roop 
+   // Monte Carlo loop 
    for(int s=0; s<totalSteps; s++){
       this->OutputLog((boost::format("%s%d\n\n") % this->messageStartStepMC.c_str() % (s+1) ).str());
       // create trial molecule

--- a/src/optimization/ConjugateGradient.cpp
+++ b/src/optimization/ConjugateGradient.cpp
@@ -93,7 +93,7 @@ void ConjugateGradient::SearchMinimum(boost::shared_ptr<ElectronicStructure> ele
          }
       }
       
-      // conugate gradient roop
+      // conugate gradient loop
       for(int s=0; s<totalSteps; s++){
          this->OutputLog((boost::format("%s%d\n\n") % this->messageStartConjugateGradientStep.c_str() % (s+1)).str());
          lineSearchInitialEnergy = lineSearchCurrentEnergy;

--- a/src/rpmd/RPMD.cpp
+++ b/src/rpmd/RPMD.cpp
@@ -177,7 +177,7 @@ void RPMD::DoRPMD(const Molecule& refferenceMolecule){
                                                temperature);
    this->OutputLog(this->messageEndInitialRPMD);
 
-   // time step roop
+   // time step loop
    for(int s=0; s<totalSteps; s++){
       this->OutputLog((boost::format("%s%d\n") % this->messageStartStepRPMD.c_str() % (s+1)).str());
       // update momenta

--- a/src/zindo/ZindoS.cpp
+++ b/src/zindo/ZindoS.cpp
@@ -102,7 +102,7 @@ void ZindoS::SetMessages(){
    this->errorMessageCalcCISMatrix
       = "Error in zindo::ZindoS::CalcCISMatrix: Non available orbital is contained.\n";
    this->errorMessageDavidsonNotConverged =  "Error in zindo::ZindoS::DoCISDavidson: Davidson did not met convergence criterion. \n";
-   this->errorMessageDavidsonMaxIter = "Davidson roop reaches max_iter=";
+   this->errorMessageDavidsonMaxIter = "Davidson loop reaches max_iter=";
    this->errorMessageDavidsonMaxDim = "Dimension of the expansion vectors reaches max_dim=";
    this->errorMessageCalcForceNotGroundState 
       = "Error in zindo::ZindoS::CalcForce: Only ground state is enable in ZindoS.";
@@ -1430,7 +1430,7 @@ void ZindoS::DoCISDavidson(){
       interactionMatrixDimension = 0;
       reachMaxDim = false;
       goToDirectCIS = false;
-      // Davidson roop
+      // Davidson loop
       for(int k=0; k<maxIter; k++){
          this->OutputLog((boost::format("%s%d\n") % this->messageNumIterCIS.c_str() % k ).str());
          // calculate dimension of the interaction matrix 
@@ -1540,7 +1540,7 @@ void ZindoS::DoCISDavidson(){
                                                    interactionMatrixDimension, 
                                                    &interactionEigenEnergies);
 
-         // stop the Davidson roop
+         // stop the Davidson loop
          if(allConverged){
             this->OutputLog(this->messageDavidsonConverge);
             break;
@@ -1564,7 +1564,7 @@ void ZindoS::DoCISDavidson(){
             throw MolDSException(ss.str());
          }
 
-      }// end Davidson roop
+      }// end Davidson loop
    }
    catch(MolDSException ex){
       this->FreeDavidsonCISTemporaryMtrices(&expansionVectors,