Fork| Rev. | 时间 | 作者 |
|---|---|---|
| d05aeb0 | 2011-12-10 00:03:14 | Mikiya Fujii |
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The order of pm3 parameters are modified. |
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| 4b4621e | 2011-11-28 05:13:55 | Mikiya Fujii |
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documents are updated. |
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| 9f57f53 | 2011-11-28 05:01:57 | Mikiya Fujii |
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MolDS_base::MOLogger is added. #26391 |
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| 95987bb | 2011-11-25 22:56:53 | Mikiya Fujii |
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Atom::GetAtomicBasisValue is implemented. #26391 |
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| 8c246e1 | 2011-11-25 02:09:12 | Mikiya Fujii |
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CIS-force for NDDO is parallelized with OpenMP. #26396 #26626 #26630 |
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| be782b1 | 2011-11-25 00:50:07 | Mikiya Fujii |
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Bugfix: Mndo::CalcForce becomes threadsafe. #26396 #26626 #26630 |
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| 1c281a5 | 2011-11-24 22:45:40 | Mikiya Fujii |
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CIS analytic force for NDDO series are refactored. #26396 #26626 #26630 |
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| e545d28 | 2011-11-24 22:43:02 | Mikiya Fujii |
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In Mndo::CalcForce, HF force is refactored. |
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| 16ef8ba | 2011-11-24 04:07:51 | Mikiya Fujii |
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CIS analytic force for NDDO series are is implemented. Parallerization is not carried out yet. #26396 #26626 #26630 |
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| 4666056 | 2011-11-17 22:22:14 | Mikiya Fujii |
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Mndo::CalcForce is refactored. #26396. |
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| 3139fc1 | 2011-11-17 20:18:16 | Mikiya Fujii |
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Mndo::CalcZMatrixForce::eta is deleted. Instead of the eta, Mndo::etaMatrixForce is added. #26396. |
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| 561dcfe | 2011-11-17 08:00:09 | Mikiya Fujii |
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Mndo::CalcQVector is implemented. #26396 |
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| 7a24f02 | 2011-11-17 01:59:29 | Mikiya Fujii |
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Some temporary matrices to calculate zMatrix are added. #26396 |
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| 1d4c798 | 2011-11-16 22:45:47 | Mikiya Fujii |
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Mndo::RequiresExcitedStatesForce is implemented. #26396 |
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| 10c53df | 2011-11-16 20:38:20 | Mikiya Fujii |
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Mndo::CalcKRDagerMatrix is implemented. #26396 |
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| b72991e | 2011-11-16 20:21:17 | Mikiya Fujii |
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Mndo::CalcKNRMatrix is implemented. #26396 |
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| c443300 | 2011-11-16 20:05:50 | Mikiya Fujii |
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Mndo::CaclAuxiliaryVector is implemented. #26396 |
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| 04895cb | 2011-11-16 19:06:42 | Mikiya Fujii |
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Mndo::GetZMatrixForceElement is implemented. #26396 |
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| a1addd1 | 2011-11-16 18:55:03 | Mikiya Fujii |
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Methods of Gamma, N, and K matrix for CalcForce are added. #26396 |
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| 3fd7d60 | 2011-11-16 18:10:06 | Mikiya Fujii |
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transposedMatrixCIS in Mndo.h is modified to transposedFockMatrix. Related modifications are also carried out. #26396 |
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| 53a7585 | 2011-11-16 09:19:59 | Mikiya Fujii |
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Some methods for MNDO/CIS-Force are added. But, These methods are not implemented. #26396 |
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| e6be3ba | 2011-11-16 07:13:36 | Mikiya Fujii |
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typo |
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| 77ae820 | 2011-11-16 07:11:21 | Mikiya Fujii |
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delta in Mndo::CalcZMatrixForce is modified. #26396 |
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| 9ce2e25 | 2011-11-16 04:15:54 | Mikiya Fujii |
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Mndo::CalcDeltaVector is implemented. And ohters. #26396 |
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| 689ac78 | 2011-11-15 07:43:50 | Mikiya Fujii |
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CIS-analytic force in Mndo is partially implemented. #26496 |
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| 0c7bf90 | 2011-11-12 02:56:17 | Mikiya Fujii |
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Makefile is refactored. |
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| 2a00fcf | 2011-11-12 00:33:36 | Mikiya Fujii |
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makefile is renamed to Makefile. |
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| 5ce7800 | 2011-11-12 00:31:21 | Mikiya Fujii |
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makefile is refactored for secure use. |
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| bc216a1 | 2011-11-11 23:48:30 | Mikiya Fujii |
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not-necessary header-file in Am1.cpp is deleted. |
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| 5b7feed | 2011-11-11 19:59:24 | Mikiya Fujii |
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documentations are modified. |
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