Fork| Rev. | Time | Author |
|---|---|---|
| 5612f74 | 2013-12-20 18:01:35 | Mikiya Fujii |
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Test of ZINDO/S for thiophene is added to Test_Of_MolDS.rb #32319 |
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| 2a70954 | 2013-12-20 17:33:10 | Mikiya Fujii |
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Makefiles are rearranged. #32642 |
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| 4de5780 | 2013-12-20 17:10:44 | Mikiya Fujii |
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release_notes is added. #32640 |
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| 128786a | 2013-12-19 20:06:01 | Mikiya Fujii |
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Sulfer parameter set in ZINDO/S is changed to be identical with ORCA2.8's set #32319 |
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| cd3e16a | 2013-12-19 11:29:48 | Katsuhiko Nishimra |
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Catch unexpected exception by reference. |
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| 901f38d | 2013-12-19 11:29:46 | Katsuhiko Nishimra |
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Remove debug codes. #31716 |
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| 5226ceb | 2013-12-19 11:21:10 | Mikiya Fujii |
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trunk.r1577 is merged to fx10. This merge is related to #32299, #31850, #32309, #32319, #32235, #32380, #32381, and #32469. #32094 |
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| b3831ae | 2013-12-19 10:16:38 | Mikiya Fujii |
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pow in constants is refactored. #31850 |
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| e0abb30 | 2013-12-10 03:04:21 | Mikiya Fujii |
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README.txt is updated. |
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| 7803868 | 2013-12-10 02:57:55 | Mikiya Fujii |
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Typo |
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| 6419423 | 2013-12-10 02:43:56 | Mikiya Fujii |
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Link to an example for building openblas is added. |
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| 9c67518 | 2013-12-10 02:14:11 | Mikiya Fujii |
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Makefiel_GNU is modified for EPC. #32469 |
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| 1843479 | 2013-12-04 11:54:29 | Mikiya Fujii |
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Coulomb interaction between cores and EPCs is implemented. #32469 |
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| e87d803 | 2013-11-30 17:30:37 | Mikiya Fujii |
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The coulomb interaction between cores of qm-atoms is refactored to use cache. #32469 |
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| 2613b7e | 2013-11-30 16:35:23 | Mikiya Fujii |
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Two electron integral between qm-atom ane epc is implemented. The coulomb interaction between Cores of qm-atom and epc is not implemented yet. Derivatives are alos not implemented yet. #32469 |
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| 2a09f96 | 2013-11-29 16:51:34 | Mikiya Fujii |
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EnvironmentalPointCharge-class(EPC) is added. In molecule-class distance matrix for EPC is added. InputParser-class is modified for EPCs. Some methods for two electrons integral is refactored such as rename. README is updated. #32469 |
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| b6a8835 | 2013-11-22 12:13:31 | Mikiya Fujii |
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README is updated. |
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| 61d7e05 | 2013-11-15 19:26:33 | Mikiya Fujii |
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typo |
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| 586412a | 2013-11-01 19:44:22 | Mikiya Fujii |
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bug in wrappers/Lapack.cpp related to mkl is fixed. Indeed mkl can not be used on FX10. #32094 |
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| 9523c49 | 2013-11-01 19:12:55 | Mikiya Fujii |
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trunk.r1564 is merged to branches/fx10. #32094 #32381 |
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| 7ea8077 | 2013-11-01 19:10:48 | Mikiya Fujii |
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namespace in config.h is meaningless, so namespace is deleted. #32381 |
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| 7bc1bb2 | 2013-11-01 18:28:31 | Mikiya Fujii |
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config.h is added to Makefile_FX10. #32381 |
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| 8456332 | 2013-11-01 18:27:30 | Mikiya Fujii |
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trunk.r1561 is merged to branches/fx10. schedule(auto) is removed. #32094 #32381 |
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| 0e7b010 | 2013-11-01 18:23:27 | Mikiya Fujii |
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config.h is added to Makefiles. #32381 |
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| 1b3d28b | 2013-11-01 17:35:40 | Mikiya Fujii |
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schedule(auto) in openMP is changed to dynamical schedule. #32381 |
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| 5c892e2 | 2013-11-01 16:23:03 | Mikiya Fujii |
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MolDS.out is renamed to molds. #32380 |
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| 9592875 | 2013-11-01 16:21:14 | Mikiya Fujii |
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trunk.r1557 is merged to branches/fx10. #32094 #32380 |
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| 4f99f78 | 2013-11-01 16:18:19 | Mikiya Fujii |
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MolDS.out is renamed to molds. #32380 |
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| 2b7a5b0 | 2013-10-25 10:17:52 | Mikiya Fujii |
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mkl_lapacke.h is directly called in wrappers/Lapack.cpp #32235 |
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| f502c79 | 2013-10-23 10:05:03 | Mikiya Fujii |
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Sulphur's paremeters of ZINDO/S in ORCA2.8 is added. But, they are commented out yet. #32319 |
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