Fork| Rev. | 时间 | 作者 |
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| 57956c5 gdiis-tmp | 2012-11-28 13:40:12 | Katsuhiko Nishimra |
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tmp |
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| f9c28e6 | 2012-11-27 17:17:34 | Katsuhiko Nishimra |
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Use std::numeric_limits::infinity instead of 1.0/0.0. #28915 |
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| bedf6db | 2012-11-27 17:17:32 | Katsuhiko Nishimra |
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Merge trunk into branch gdiis. #28915 |
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| 793c1ae | 2012-11-27 16:55:06 | Katsuhiko Nishimra |
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Set message strings in SetMessages. #28764 |
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| 0549fc7 | 2012-11-27 13:54:29 | Katsuhiko Nishimra |
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Use std::numeric_limits::infinity instead of 1.0/0.0. #28915 |
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| d0fea77 | 2012-11-27 13:39:54 | Katsuhiko Nishimra |
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Merge trunk into branch gdiis. #28915 |
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| ef0d354 | 2012-11-27 00:48:10 | Katsuhiko Nishimra |
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Describe optimization options. #28764 |
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| 1c88fca | 2012-11-27 00:48:09 | Katsuhiko Nishimra |
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Use underscore separated strings for input keywords. #28764 |
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| bfd0f98 | 2012-11-26 20:41:54 | Katsuhiko Nishimra |
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Read initial trust radius and maximum step size from input file. #28764 |
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| 0a218bc | 2012-11-26 16:55:14 | Katsuhiko Nishimra |
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Fix dsymv wrapper function. #29876 |
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| 662c05d | 2012-11-26 16:11:00 | Katsuhiko Nishimra |
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Fix dsyr wrapper function. #29799 |
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| 9660892 | 2012-11-20 02:07:23 | Mikiya Fujii |
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Sync methods for molecular configuration and momenuta are added to Molecule-class. #30153 |
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| dd02566 | 2012-11-16 19:07:51 | Mikiya Fujii |
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OMP-paralleliezaion of the module to calculate dipole moment between excited states. #30111 |
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| b939902 | 2012-11-16 18:03:52 | Mikiya Fujii |
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Parallelization of calculation of the dipole moment of the ground state is modified to be more efficient for many core machines. #30111 |
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| c800121 | 2012-11-14 17:51:32 | Mikiya Fujii |
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Refactoring MallocerFreere. ##30083 |
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| 7faed84 | 2012-11-13 18:00:13 | Mikiya Fujii |
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Refactoring of MallocerFreer #30083 |
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| 61a2fc4 | 2012-11-13 17:46:10 | Mikiya Fujii |
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To avoid overflow of 'int' in MallocerFreer. The way to calculate allocated memery is changed. #30083 |
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| 541606b | 2012-11-13 17:45:33 | Mikiya Fujii |
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README is updated. #28791 |
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| 04f014e | 2012-11-09 15:45:10 | Mikiya Fujii |
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Refactoring of methods to calculate overlaps. #28791 |
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| 7aafa75 | 2012-11-09 15:34:28 | Mikiya Fujii |
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hopping module for NASCO is implemented. #28791 |
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| 6de33cc | 2012-11-09 13:07:57 | Mikiya Fujii |
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input module for the initial electronic eigenstate for NASCO is implemented. #28791 |
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| a408a54 | 2012-11-09 10:54:36 | Mikiya Fujii |
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Unnecessary code is deleted. |
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| a1b2653 | 2012-11-08 12:24:36 | Katsuhiko Nishimra |
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Fix wrong equation number. #28764 |
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| 7b4e486 | 2012-11-08 12:22:08 | Katsuhiko Nishimra |
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Description for NaN error |
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| 9171403 | 2012-11-08 12:22:07 | Katsuhiko Nishimra |
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Constructor of MolDSException receives boost::format |
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| 9c980fd | 2012-11-08 12:22:03 | Katsuhiko Nishimra |
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Throw exception if RFO step goes NaN. #28764 |
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| 4edc2bd | 2012-11-08 10:38:29 | Mikiya Fujii |
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Refactoring: Indent of MolDS_base::EularAngle::EularAngle(double* angles) is refactored. |
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| c053820 | 2012-11-08 01:24:53 | Katsuhiko Nishimra |
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Fix wrong citation about RFO step. #28764 |
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| a8a0f2e | 2012-11-07 19:37:22 | Katsuhiko Nishimra |
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Merge trunk into branch gdiis. #28915 |
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| 980ca2b | 2012-11-02 19:35:07 | Mikiya Fujii |
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Cndo2 & ZindoS::CalcOverlapESsWithAnotherElectronicStructure is implemented. #28791 |
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