Fork| Rev. | Hora | Autor |
|---|---|---|
| a3ebb27 kvpair_exception | 2013-07-03 22:21:36 | Katsuhiko Nishimra |
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Don't take DIIS step if DIIS matrix is singular. #30595 |
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| 3c3cfb3 | 2013-07-03 22:21:35 | Katsuhiko Nishimra |
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Add LapackInfo key value pair into Exception. |
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| efca055 | 2013-07-03 22:21:35 | Katsuhiko Nishimra |
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Add key value storage in MolDSException. |
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| e530512 | 2013-06-20 14:47:47 | Katsuhiko Nishimra |
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Fix typo |
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| 5dc17a5 | 2013-06-06 17:51:44 | Katsuhiko Nishimra |
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Move compile command from objfile.dep into Makefile. #31517 |
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| 458fdb3 | 2013-06-06 17:23:11 | Katsuhiko Nishimra |
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Fix objfile.dep. #31517 |
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| 424a829 | 2013-06-03 15:07:57 | Katsuhiko Nishimra |
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Update test output for backtrace. #31491 |
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| 819e813 | 2013-06-03 15:07:55 | Katsuhiko Nishimra |
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Print backtrace of the exception. #31491 |
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| f524f7b | 2013-05-31 19:40:04 | Mikiya Fujii |
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a method in Molecule-class is inlined. Modifications in Zindo-class are to avoid strange segmentation fault. #30621 |
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| fc17c75 | 2013-05-29 02:03:02 | Mikiya Fujii |
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Some methods in Am1 are inlined. #30621 |
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| 3a08df6 | 2013-05-24 18:52:00 | Mikiya Fujii |
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Cache of two electron integral, that is Nishimoto-Mataga, is implemented. #31428 |
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| 6cd8c4d | 2013-05-24 10:08:07 | Mikiya Fujii |
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Refactoring of order of declaration of some methods. |
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| 5fffb26 | 2013-05-23 19:23:28 | Mikiya Fujii |
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Cache of distance of each atom is implemented to be used. #31421 |
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| ab07cca | 2013-05-23 18:51:53 | Mikiya Fujii |
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Cache of distance of each atom is implemented although this cache is not used anywhere yet. #31421 |
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| 125beb3 | 2013-05-23 17:49:02 | Mikiya Fujii |
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Refactoring of Molecule class. |
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| 501c239 | 2013-05-23 10:43:11 | Mikiya Fujii |
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Tests and documentations for excited state dynamics with ZINDO/S are added. #31221 |
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| 4932e7b | 2013-05-23 10:32:52 | Mikiya Fujii |
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Fast algorithm of ZindoS::GetAuxiliaryKNRKRElement is compelted. #31221 |
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| ec82bf5 | 2013-05-23 06:36:02 | Mikiya Fujii |
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fast algorithm of ZindoS::GetAuxiliaryKNRKRElement is updated. #31221 |
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| 7582571 | 2013-05-22 21:03:27 | Mikiya Fujii |
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Fast algorithm of ZindoS::GetAuxiliaryKNRKRElement is tested. #31221 |
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| f11a51a | 2013-05-22 18:58:54 | Mikiya Fujii |
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Bug in ZindoS::Calcforce is fixed. #31221 |
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| 9a880c2 | 2013-05-22 14:11:56 | Mikiya Fujii |
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Refactoring of protected or private for some methods. #31221 |
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| 620c454 | 2013-05-22 14:00:44 | Mikiya Fujii |
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validation for excited states dynamics with ZindoS is updated. #31221 |
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| 209b733 | 2013-05-22 10:53:12 | Mikiya Fujii |
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ZindoS::Calcforce is modified for excited states, although not completed yet. #31221 |
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| 5922846 | 2013-05-22 07:32:17 | Mikiya Fujii |
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ZindoS::CalcForce for excited states is paritally implemented although not completed yet. #31221 |
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| 8432e5e | 2013-05-21 19:39:32 | Mikiya Fujii |
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GetAuxiliaryKNRKRElement in ZindoS and Mndo is refactored. #31221 |
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| 758a814 | 2013-05-21 05:13:11 | Mikiya Fujii |
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Refactoring of CalcForce in Mndo & ZindoS. #31221 |
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| b05b5ff | 2013-05-21 04:55:56 | Mikiya Fujii |
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Refactoring of CalcForce in Mndo & ZindoS. #31221 |
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| a567ddc | 2013-05-20 23:55:41 | Mikiya Fujii |
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refactoring CalcForce in ZindoS and Mndo. #31221 |
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| 16c75ec | 2013-04-25 18:02:36 | Mikiya Fujii |
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Some methods for excited forces in Mndo are moved to ZindoS temporary. #31221 |
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| 6ee2d3a | 2013-04-22 22:55:34 | Mikiya Fujii |
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Refactoring of indentation. |
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