| Revisión | 4bd78bf65b21796ff64a191d671d22ad836071de (tree) |
|---|---|
| Tiempo | 2013-08-23 16:06:21 |
| Autor | Katsuhiko Nishimra <ktns.87@gmai...> |
| Commiter | Katsuhiko Nishimra |
Declaration of GEDIIS optimization class. #31854
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1484 1136aad2-a195-0410-b898-f5ea1d11b9d8
src/optimization/GEDIIS.h (diff)| @@ -0,0 +1,38 @@ | ||
| 1 | +//************************************************************************// | |
| 2 | +// Copyright (C) 2011-2012 Mikiya Fujii // | |
| 3 | +// Copyright (C) 2012-2013 Katsuhiko Nishimra // | |
| 4 | +// // | |
| 5 | +// This file is part of MolDS. // | |
| 6 | +// // | |
| 7 | +// MolDS is free software: you can redistribute it and/or modify // | |
| 8 | +// it under the terms of the GNU General Public License as published by // | |
| 9 | +// the Free Software Foundation, either version 3 of the License, or // | |
| 10 | +// (at your option) any later version. // | |
| 11 | +// // | |
| 12 | +// MolDS is distributed in the hope that it will be useful, // | |
| 13 | +// but WITHOUT ANY WARRANTY; without even the implied warranty of // | |
| 14 | +// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the // | |
| 15 | +// GNU General Public License for more details. // | |
| 16 | +// // | |
| 17 | +// You should have received a copy of the GNU General Public License // | |
| 18 | +// along with MolDS. If not, see <http://www.gnu.org/licenses/>. // | |
| 19 | +//************************************************************************// | |
| 20 | +#ifndef INCLUDED_GEDIIS | |
| 21 | +#define INCLUDED_GEDIIS | |
| 22 | +namespace MolDS_optimization{ | |
| 23 | + | |
| 24 | +class GEDIIS : public MolDS_optimization::BFGS{ | |
| 25 | +public: | |
| 26 | + GEDIIS(); | |
| 27 | + ~GEDIIS(); | |
| 28 | +protected: | |
| 29 | + void SetMessages(); | |
| 30 | +private: | |
| 31 | + virtual void SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure, | |
| 32 | + MolDS_base::Molecule& molecule, | |
| 33 | + double* lineSearchedEnergy, | |
| 34 | + bool* obainesOptimizedStructure) const; | |
| 35 | +}; | |
| 36 | + | |
| 37 | +} | |
| 38 | +#endif |
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