Commit: ea3d53f6d3a69f156bc6a808d57c458a7d46b6c9 - MolDS (git)

Commit MetaInfo

• Revisão: ea3d53f6d3a69f156bc6a808d57c458a7d46b6c9 (tree)
• Hora: 2013-01-25 15:25:48
• Autor: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Mensagem de Log

tmp BFGS output SCF log

Mudança Sumário

• modified: src/optimization/BFGS.cpp

Diff

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -181,7 +181,7 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
 
          // Take a RFO step
          bool doLineSearch = false;
-         bool tempCanOutputLogs = false;
+         bool tempCanOutputLogs = true;
          lineSearchInitialEnergy = lineSearchCurrentEnergy;
          if(doLineSearch){
             this->LineSearch(electronicStructure, molecule, lineSearchCurrentEnergy, matrixStep, elecState, dt);