Commit: 7b4e4865b52eb3d4673428d091114e60875ac19a - MolDS (git)

Commit MetaInfo

• Revision: 7b4e4865b52eb3d4673428d091114e60875ac19a (tree)
• Time: 2012-11-08 12:22:08
• Author: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Description for NaN error

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1109 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/optimization/BFGS.cpp

Incremental Difference

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -63,7 +63,7 @@ void BFGS::SetMessages(){
    this->errorMessageGeometyrOptimizationNotConverged
       = "Error in optimization::BFGS::Optimize: Optimization did not met convergence criterion.\n";
    this->errorMessageNaNInRFOStep
-      = "Error in optimization::BFGS::Optimize: RFO step has gone NaN.\n";
+      = "Error in optimization::BFGS::Optimize: RFO step has gone NaN. (lambda * s[%d] = %e, lambda = %e, alpha = %e)\n";
    this->messageStartBFGSStep = "\n==========  START: BFGS step ";
 }
 
@@ -305,7 +305,8 @@ void BFGS::CalcRFOStep(double* vectorStep,
             // See Eq. (4) in [EPW_1997].
             vectorStep[i] = matrixAugmentedHessian[0][i] / matrixAugmentedHessian[0][dimension] / alpha;
             if(isnan(vectorStep[i])){
-               throw MolDSException(this->errorMessageNaNInRFOStep);
+               throw MolDSException(boost::format(this->errorMessageNaNInRFOStep)
+                     % i % matrixAugmentedHessian[0][i] % matrixAugmentedHessian[0][dimension] % alpha);
             }
          }
          //