| Révision | 9b4a614515bb89afe7d18f16e1a88c5809d74479 (tree) |
|---|---|
| l'heure | 2013-08-08 19:43:36 |
| Auteur | Katsuhiko Nishimra <ktns.87@gmai...> |
| Commiter | Katsuhiko Nishimra |
Make BFGS utility functions accessible. #31856
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1464 1136aad2-a195-0410-b898-f5ea1d11b9d8
src/optimization/BFGS.h (diff)| @@ -27,7 +27,7 @@ public: | ||
| 27 | 27 | ~BFGS(); |
| 28 | 28 | protected: |
| 29 | 29 | void SetMessages(); |
| 30 | -private: | |
| 30 | + | |
| 31 | 31 | std::string errorMessageNaNInRFOStep; |
| 32 | 32 | |
| 33 | 33 | std::string messageStartBFGSStep; |
| @@ -44,10 +44,13 @@ private: | ||
| 44 | 44 | std::string formatTrustRadiusIs; |
| 45 | 45 | std::string formatIncreaseScalingFactor; |
| 46 | 46 | |
| 47 | +private: | |
| 47 | 48 | virtual void SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure, |
| 48 | 49 | MolDS_base::Molecule& molecule, |
| 49 | 50 | double* lineSearchedEnergy, |
| 50 | 51 | bool* obainesOptimizedStructure) const; |
| 52 | + | |
| 53 | +protected: | |
| 51 | 54 | void CalcRFOStep(double* vectorStep, |
| 52 | 55 | double const* const* matrixHessian, |
| 53 | 56 | double const* vectorForce, |
Fork