Fork| Révision | l'heure | Auteur |
|---|---|---|
| ce896c8 | 2011-07-08 19:20:41 | Mikiya Fujii |
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CIS-Davidson is implemented. This is implemented with also open MP. |
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| 7556c71 | 2011-07-06 10:57:12 | Mikiya Fujii |
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Howto write input for CIS is modified. |
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| 0a192af | 2011-07-06 10:51:23 | Mikiya Fujii |
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nstates option for CIS is valid for only the Davidson algorithm. |
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| 5553ce1 | 2011-07-06 09:35:40 | Mikiya Fujii |
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Sample input for FNC2_TNC2 is added. |
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| 55b4ff3 | 2011-07-06 09:32:53 | Mikiya Fujii |
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'activeOcc' and 'activeVir' are renamed to 'active_occ' and 'active_vir' |
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| 336f5a5 | 2011-07-05 19:40:29 | Mikiya Fujii |
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ZindoS::CalcCISMatrix is parallelized by openMP. |
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| 3775432 | 2011-07-05 19:38:39 | Mikiya Fujii |
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ZindoS::CalcCISMatrix is refactored. |
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| ef9bad6 | 2011-07-05 18:03:03 | Mikiya Fujii |
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calculate cis-matrix is refactored. |
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| 52877cc | 2011-07-05 17:15:06 | Mikiya Fujii |
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unnecessary check for cis is deleted. |
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| 22b0131 | 2011-07-02 15:58:03 | Mikiya Fujii |
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howto write comment is modified. |
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| fcf5023 | 2011-07-02 15:56:24 | Mikiya Fujii |
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comment is modified a little bit. |
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| 60784f4 | 2011-07-02 15:54:36 | Mikiya Fujii |
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input is corrected, which is not any bug. |
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| 392f4d8 | 2011-07-02 15:53:40 | Mikiya Fujii |
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CIS-direct (= without Davidson) is improved. |
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| 7410005 | 2011-07-02 14:50:13 | Mikiya Fujii |
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howto write inputs for CIS is added. |
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| 5f9f47b | 2011-07-02 14:41:51 | Mikiya Fujii |
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Parameters::isDavidsonCIS and etc. are added. |
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| f05d722 | 2011-07-01 21:47:28 | Mikiya Fujii |
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howto wirte inputs are modified. |
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| 877d13b | 2011-07-01 21:36:53 | Mikiya Fujii |
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functions for output ZINDO/S-CIS conditions are added in InputParser.h |
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| c8dee39 | 2011-02-08 09:49:30 | Mikiya Fujii |
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mkl_malloc is used. |
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| 48a2a0b | 2011-02-07 16:32:57 | Mikiya Fujii |
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omp time is added in farewell messages. |
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| f04d020 | 2011-02-07 16:12:27 | Mikiya Fujii |
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Cndo2::CalcFockMatrix is parallelized with openMP. |
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| aeeb813 | 2011-02-07 15:04:43 | Mikiya Fujii |
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Cndo2::CalcOverlap is parallelized with openMP. |
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| a888c10 | 2011-02-07 14:22:37 | Mikiya Fujii |
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OpneMP in Cndo2::CalcGammaAB is a little bit modified again. |
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| 5f568d7 | 2011-02-07 14:03:08 | Mikiya Fujii |
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OpneMP in Cndo2::CalcGammaAB is a little bit modified. |
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| b8278d5 | 2011-02-05 20:53:42 | Mikiya Fujii |
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how to compile is modified. |
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| 19b4a36 | 2011-02-05 20:50:54 | Mikiya Fujii |
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Cndo2::CalcGammaAB is parallelized with openMP. |
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| 9fa2cd5 | 2011-02-05 20:31:50 | Mikiya Fujii |
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diss and damping are not applied to guess. |
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| 8f5e247 | 2011-02-05 20:19:31 | Mikiya Fujii |
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A bug in LapackWrapper::LapackWrapper() is modified. |
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| bd842ce | 2011-02-05 16:09:49 | Mikiya Fujii |
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Parameters for sulfer in ZINDO/S is modified. |
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| 5338bc7 | 2011-02-05 14:39:53 | Mikiya Fujii |
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Cndo2::DoesSCF is refactored to update atomic charge correctlly. |
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| b197099 | 2011-02-03 15:21:05 | Mikiya Fujii |
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LapackWrapper::Dsysv is modified. |
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