Fork| Rev. | Zeit | Autor |
|---|---|---|
| 812e934 | 2011-09-27 22:40:44 | Mikiya Fujii |
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First derivative of Nishimoto-Mataga in ZindoS.h is implemented. |
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| 0077d71 | 2011-09-27 22:24:05 | Mikiya Fujii |
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Hard-cording of parameters of Nishimoto-Mataga in ZindoS.h is corrected. |
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| 8881747 | 2011-09-27 22:01:21 | Mikiya Fujii |
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cndo/Cndo2::CalcOverlapByGTOExpansion is parallelized. |
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| 3710c18 | 2011-09-27 02:04:11 | Mikiya Fujii |
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a bug in cndo/Cndo2::GetOverlapElementByGTOExpansion is fixed. |
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| 078ba63 | 2011-09-27 01:49:22 | Mikiya Fujii |
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a bug is fixed. |
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| f4f215e | 2011-09-27 01:41:00 | Mikiya Fujii |
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Cndo2::CalcOverlapByGTOExpansion() and some methods is added. |
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| 4a16e8a | 2011-09-27 00:01:05 | Mikiya Fujii |
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STOnG as a clus-member is renamed to stonG |
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| 8d9c25a | 2011-09-26 21:41:12 | Mikiya Fujii |
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Errors about atomic orbitals are added in GTOexpansionSTO.h |
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| 3182c3c | 2011-09-26 03:08:44 | Mikiya Fujii |
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[DY_1977] is added to refferences.txt |
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| d809f45 | 2011-09-26 00:06:40 | Mikiya Fujii |
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'GTOexpansionSTO.h' in each file is renamed to 'GTOExpansionSTO.h' |
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| 0b0cecf | 2011-09-26 00:03:44 | Mikiya Fujii |
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base/GTOexpansionSTO.h is renamed to base/GTOExpansionSTO.h |
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| 70a82d7 | 2011-09-25 23:58:34 | Mikiya Fujii |
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Getter for GTO exponents and coefficients are added. |
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| b8e7d20 | 2011-09-25 19:05:15 | Mikiya Fujii |
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Wrong GTO espansions for STO are fixed. |
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| 313923e | 2011-09-24 02:01:49 | Mikiya Fujii |
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individual values for GTO espansions for STO is added. |
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| 5f21120 | 2011-09-23 20:55:43 | Mikiya Fujii |
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test commit to the source fourge repos |
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| a4d1f72 | 2011-09-23 17:24:04 | Mikiya Fujii |
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reff [S_1970] for GTO expansion is added. |
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| 915e6c2 | 2011-09-23 17:22:55 | Mikiya Fujii |
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base/GTOexpansionSTO.h is added and is not completely implemented. |
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| 15db299 | 2011-09-21 01:08:46 | Mikiya Fujii |
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Capabilities in README.txt are added. |
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| 04eb2db | 2011-08-16 18:30:17 | Mikiya Fujii |
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benchmark for revision121 at domi-series are added. |
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| 3c92011 | 2011-08-02 17:51:41 | Mikiya Fujii |
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comment of refference for zindo is added. |
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| 18c7722 | 2011-07-22 19:16:40 | Mikiya Fujii |
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MolDS/benchmark/r119_issp is renamed to MolDS/benchmark/r119_isspB. |
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| 34526e6 | 2011-07-22 19:09:43 | Mikiya Fujii |
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benchmark for revision119 at issp are added. |
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| 4c222a5 | 2011-07-16 20:49:31 | Mikiya Fujii |
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Speed up of ZindoS::CalcCISMatrix is carried out. |
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| 76d22cb | 2011-07-16 18:41:47 | Mikiya Fujii |
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README for compile with OMP in 64bit is added. |
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| 6a7927e | 2011-07-16 18:40:27 | Mikiya Fujii |
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FNC3_PNC2-2.in and FNC4_PNC2-2.in are modified to make the SCF converge. |
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| f986812 | 2011-07-16 18:39:39 | Mikiya Fujii |
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README for CIS is modified. |
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| 57cd5ff | 2011-07-15 19:49:15 | Mikiya Fujii |
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FNC3_PNC2-2.in and FNC4_PNC2-2.in are modified. |
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| c4360d2 | 2011-07-15 19:34:06 | Mikiya Fujii |
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FNC3_PNC2-2.in and FNC4_PNC2-2.in are added as sample inputs. |
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| 2104682 | 2011-07-15 14:34:43 | Mikiya Fujii |
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Elapsed time (omp) is output for calc. of CIS matrix. |
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| c3c4066 | 2011-07-11 18:55:20 | Mikiya Fujii |
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ZindoS::CalcInteractionMatrix is paralleled with openMP. |
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