Commit: f9c28e61c3feb5f9f5e1840859650dd9b8bb4af0 - MolDS (git)

Commit MetaInfo

• Revision: f9c28e61c3feb5f9f5e1840859650dd9b8bb4af0 (tree)
• Time: 2012-11-27 17:17:34
• Author: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Use std::numeric_limits::infinity instead of 1.0/0.0. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1142 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/optimization/BFGS.cpp

Incremental Difference

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -168,7 +168,7 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
          //Calculate reference RFO step
          MallocerFreer::GetInstance()->Malloc(&matrixStep, molecule.GetNumberAtoms(), CartesianType_end);
          vectorStep = &matrixStep[0][0];
-         static const double inifinity = 1.0/0.0;
+         static const double inifinity = std::numeric_limits<double>::infinity();
          this->CalcRFOStep(vectorStep, matrixHessian, vectorForce, trustRadius, dimension);
 
          // Store reference energy for calculating actual/expected ratio