Commit: 4dc76eb8c30fb76f63c0c69a780a4a0792e31d7e - MolDS (git)

Commit MetaInfo

• Revisão: 4dc76eb8c30fb76f63c0c69a780a4a0792e31d7e (tree)
• Hora: 2012-07-07 22:47:04
• Autor: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Mensagem de Log

Fix a bug on ConjugateGradient::SearchMinimum. #28775

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@871 1136aad2-a195-0410-b898-f5ea1d11b9d8

Mudança Sumário

• modified: src/optimization/ConjugateGradient.cpp

Diff

--- a/src/optimization/ConjugateGradient.cpp
+++ b/src/optimization/ConjugateGradient.cpp
@@ -99,7 +99,7 @@ void ConjugateGradient::SearchMinimum(boost::shared_ptr<ElectronicStructure> ele
          lineSearchInitialEnergy = lineSearchCurrentEnergy;
 
          // do line search
-         this->LineSearch(electronicStructure, molecule, lineSearchCurrentEnergy, matrixForce, elecState, dt);
+         this->LineSearch(electronicStructure, molecule, lineSearchCurrentEnergy, matrixSearchDirection, elecState, dt);
 
          // update matrixSearchDirection
          this->UpdateSearchDirection(&matrixForce, oldMatrixForce, matrixSearchDirection, electronicStructure, molecule, elecState);