Commit: 63a3add06fecfa3492dd88c4357b0a1db46ba6ae - MolDS (git)

Commit MetaInfo

• Revisión: 63a3add06fecfa3492dd88c4357b0a1db46ba6ae (tree)
• Tiempo: 2013-08-12 17:48:46
• Autor: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Move OutputLog for Hill climbing. #31856

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1472 1136aad2-a195-0410-b898-f5ea1d11b9d8

Cambiar Resumen

• modified: src/optimization/BFGS.cpp

Diferencia incremental

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -191,6 +191,7 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
          }
 
          if(lineSearchCurrentEnergy > lineSearchInitialEnergy){
+            this->OutputLog(this->messageHillClimbing);
             this->RollbackMolecularGeometry(molecule, matrixOldCoordinates);
             lineSearchCurrentEnergy = lineSearchInitialEnergy;
          }
@@ -543,7 +544,6 @@ void BFGS::RollbackMolecularGeometry(MolDS_base::Molecule& molecule,
    bool tempCanOutputLogs = molecule.CanOutputLogs();
    bool rollbackCanOutputLogs = true;
    molecule.SetCanOutputLogs(rollbackCanOutputLogs);
-   this->OutputLog(this->messageHillClimbing);
    for(int i=0;i<molecule.GetNumberAtoms();i++){
       const Atom* atom = molecule.GetAtom(i);
       double*     xyz  = atom->GetXyz();