Fork| Rev. | Zeit | Autor |
|---|---|---|
| bd8d014 | 2011-11-11 19:58:52 | Mikiya Fujii |
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makefile is added. #26717 |
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| 53487ab | 2011-11-11 18:11:18 | Mikiya Fujii |
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obj/*.o and obj/*.dep is ignored by svn:ignore. |
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| 3bb09b4 | 2011-11-11 08:49:53 | Mikiya Fujii |
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bug is fixed. |
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| 8eeee3e | 2011-11-11 04:01:18 | Mikiya Fujii |
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src/obj is added. object-files are stored in this obj directory. |
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| 0499bd7 | 2011-11-11 03:48:14 | Mikiya Fujii |
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Set svn:ignore *.out *.o *.in *.dat on src-directory(not recursive). |
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| dcea360 | 2011-11-11 03:47:37 | Mikiya Fujii |
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Set svn:ignore *.out *.o *.in on src-directory(not recursive). |
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| 6abc707 | 2011-11-11 03:20:15 | Mikiya Fujii |
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src/input.in is deleted from svn server. |
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| 2aa1e07 | 2011-11-11 02:10:42 | Mikiya Fujii |
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MolDS.cpp is refactored. |
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| 0dfdc62 | 2011-11-11 01:55:17 | Mikiya Fujii |
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cpp-files are separated from h-files. #26717 |
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| ddbda32 | 2011-11-09 23:38:06 | Mikiya Fujii |
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Some private method in Atom.h is renamed. |
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| 6ee438f | 2011-11-09 23:31:38 | Mikiya Fujii |
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Cndo2 is refactored. |
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| 6b8dc5e | 2011-11-09 23:03:21 | Mikiya Fujii |
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Error messages in Atom.h are refactored. |
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| 68ed476 | 2011-11-09 22:36:57 | Mikiya Fujii |
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Atom::ionPot is renamed to Atom::zindoIonPot. |
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| 89e67cf | 2011-11-09 22:26:42 | Mikiya Fujii |
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Atomic files are refactored. |
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| 5ad3272 | 2011-11-09 22:16:55 | Mikiya Fujii |
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Atom::bondingParameterSZindo is renamed to Atom::zindoBondingParameterS. And also for p-orbital. |
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| c2934c6 | 2011-11-09 21:02:06 | Mikiya Fujii |
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Atomic files are refactored. |
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| fbd5eee | 2011-11-09 20:38:29 | Mikiya Fujii |
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Atomic files are refactored. |
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| 3992210 | 2011-11-09 08:19:43 | Mikiya Fujii |
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Indent of Cndo2.h is refactored. |
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| 376f041 | 2011-11-09 08:11:56 | Mikiya Fujii |
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Cndo2.h is refactored. |
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| 8786e01 | 2011-11-09 02:56:09 | Mikiya Fujii |
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Cndo::MoEnergy is renamed to Cndo::MoEnergyGap. |
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| 332c548 | 2011-11-08 00:39:31 | Mikiya Fujii |
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ZindoS::CalcForce is modified for secure use. |
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| 84de068 | 2011-11-03 20:21:22 | Mikiya Fujii |
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deleting matrix force is modifid to be safe. #26667 |
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| 12f0b91 | 2011-11-03 19:07:28 | Mikiya Fujii |
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Calc and Get force is modified to be able to treat multi electronic states. #26667 |
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| 6daaa01 | 2011-11-03 03:05:21 | Mikiya Fujii |
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Error log in Atom::GetNddoAlpha is added #26637 |
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| 079a19a | 2011-11-03 02:54:52 | Mikiya Fujii |
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Mndo::CalcCISMatrix is refactored to be fast. #26394, #26625, #26629 |
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| 897832e | 2011-11-03 02:18:49 | Mikiya Fujii |
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Mndo::GetMolecularIntegralElement is refacotred to be fast. #26394 |
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| 2c47313 | 2011-11-03 01:10:22 | Mikiya Fujii |
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indent is modified. |
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| 2297b2d | 2011-10-28 00:48:56 | Mikiya Fujii |
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Documentations are maintained. |
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| 53a395e | 2011-10-28 00:33:33 | Mikiya Fujii |
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PM3(HF) is implemented. HF-analytic force is also implemented. #26627 #26628 |
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| da6c275 | 2011-10-27 22:37:10 | Mikiya Fujii |
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Unnecessary code is deleted. |
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