Fork| Rev. | Hora | Autor |
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| 2411b4a | 2013-08-23 16:09:48 | Katsuhiko Nishimra |
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Test for GEDIIS optimization is added. #31854 |
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| 2b6c28e | 2013-08-23 16:06:34 | Katsuhiko Nishimra |
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Update README.txt for GEDIIS optimization method. #31854 |
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| 2f58139 | 2013-08-23 16:06:32 | Katsuhiko Nishimra |
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Limit the number of GEDIIS history entries. #31854 |
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| c321747 | 2013-08-23 16:06:31 | Katsuhiko Nishimra |
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Implement GEDIIS::SearchMinimum. #31854 |
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| 4a524e3 | 2013-08-23 16:06:30 | Katsuhiko Nishimra |
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Implement GEDIISHistory::DiscardEntries. #31854 |
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| 56a93d2 | 2013-08-23 16:06:29 | Katsuhiko Nishimra |
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Implement GEDIISHistory::SolveGEDIISEquation. #31854 |
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| 6915ab8 | 2013-08-23 16:06:26 | Katsuhiko Nishimra |
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Implement GEDIISHistory::AddEntry. #31854 |
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| e103033 | 2013-08-23 16:06:25 | Katsuhiko Nishimra |
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Skeleton for GEDIISHistory class. #31854 |
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| 1bfd88b | 2013-08-23 16:06:24 | Katsuhiko Nishimra |
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Utilize GEDIIS optimization method. #31854 |
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| e994cd9 | 2013-08-23 16:06:23 | Katsuhiko Nishimra |
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Scaffold for GEDIIS class. #31854 |
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| 4bd78bf | 2013-08-23 16:06:21 | Katsuhiko Nishimra |
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Declaration of GEDIIS optimization class. #31854 |
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| ac3c812 | 2013-08-23 16:06:18 | Katsuhiko Nishimra |
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Add reference of GEDIIS. #31854 |
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| bc389f6 | 2013-08-22 18:04:45 | Mikiya Fujii |
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MolDS_base::MathUtilities::Max and MolDS_base::MathUtilities::min is replaced with std::max and std::min. |
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| 459685b | 2013-08-22 17:56:32 | Mikiya Fujii |
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Bug in linking is fixed. #31814 |
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| 7cd2f40 | 2013-08-22 12:00:40 | Mikiya Fujii |
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number of threads are not changed for asynchronous mpi #31814 |
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| 5e05f80 | 2013-08-21 02:15:54 | Mikiya Fujii |
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Refactoring: tmpMatrixBC is repeatedly used for multi-call of Dgemmm. #31814 |
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| fe928f2 | 2013-08-20 21:04:34 | Mikiya Fujii |
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Refactoring: pow is replaced. #31850 |
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| cb151c3 | 2013-08-20 20:20:27 | Mikiya Fujii |
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Refactoring: pow is replaced. #31850 |
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| 1c08913 | 2013-08-20 18:47:29 | Mikiya Fujii |
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Refactoring: pow is replaced. #31850 |
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| 55598de | 2013-08-20 11:08:25 | Mikiya Fujii |
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Refactoring: cashe of real spherical harmonics index to speed up. #31814 |
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| 5613ccc | 2013-08-19 19:05:47 | Mikiya Fujii |
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Asynchronous MPI communication is implemented. #31814 |
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| c7cd77e | 2013-08-12 17:48:48 | Katsuhiko Nishimra |
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Test script accepts test names with directory. #28969 |
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| 63a3add | 2013-08-12 17:48:46 | Katsuhiko Nishimra |
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Move OutputLog for Hill climbing. #31856 |
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| 8e395b1 | 2013-08-09 16:42:39 | Mikiya Fujii |
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Refactoring order of header-fiels. |
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| 6108594 | 2013-08-08 19:43:44 | Katsuhiko Nishimra |
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Use Blas::Dcopy in BFGS::SearchMinimum. #31856 |
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| 8e6c40d | 2013-08-08 19:43:43 | Katsuhiko Nishimra |
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Factor out BFGS::Storemoleculargeometry. #31856 |
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| 8253f95 | 2013-08-08 19:43:41 | Katsuhiko Nishimra |
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Factor out BFGS::CalcDisplacement. #31856 |
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| 11fa5a8 | 2013-08-08 19:43:40 | Katsuhiko Nishimra |
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Factor out BFGS::RollbackMolecularGeometry. #31856 |
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| 58acae0 | 2013-08-08 19:43:39 | Katsuhiko Nishimra |
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Factor out BFGS::UpdateTrustRadius. #31856 |
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| 635de0b | 2013-08-08 19:43:38 | Katsuhiko Nishimra |
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Factor out BFGS::ApproximateEnergyChange. #31856 |
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