Fork| 修訂. | 時間 | 作者 |
|---|---|---|
| ca0efff svn/shared_ptr | 2014-01-09 18:09:42 | ktns |
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Create branch shared_ptr |
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| 58525f1 | 2014-01-09 14:47:43 | Katsuhiko Nishimra |
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Fix BFGS rollback code. #32879 |
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| 8c6e179 | 2014-01-08 17:51:20 | Katsuhiko Nishimra |
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Swap DoDamp and DoDIIS #32869 |
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| 6703ffa | 2014-01-08 15:59:16 | Mikiya Fujii |
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Zn atom is added to Makefile_GNU. #32866 |
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| be15a1d | 2014-01-08 15:57:23 | Mikiya Fujii |
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GTO expansions of STO of 4s, 4p, and 4d is added. #32866 |
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| 926a37b | 2014-01-08 10:37:12 | Mikiya Fujii |
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Zn is added to MNDO, AM1, and PM3. However, dipole moment can not be calculated yet. #32866 |
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| 308293b | 2014-01-07 09:56:30 | Mikiya Fujii |
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README in src/tools/paramYZ is updated. #32852 |
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| a6b763e | 2014-01-07 00:48:27 | Mikiya Fujii |
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release note for 0.3.1 is added. |
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| e372fcf | 2014-01-07 00:42:58 | Mikiya Fujii |
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refactoring center of dipole |
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| b0f9ac3 | 2014-01-06 09:49:54 | Mikiya Fujii |
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Copyright is updated for 2014. #32840 |
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| cb6ecc3 | 2014-01-05 19:11:19 | Mikiya Fujii |
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Bugs of grammar in README are fixed. |
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| 730ab10 | 2014-01-05 19:03:07 | Mikiya Fujii |
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BSSE is decided to not be implemented. See src/base/atoms/ghost/README.txt #32750 |
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| f0be6da | 2014-01-05 02:28:30 | Mikiya Fujii |
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Bugs in the constructor and destructor of ghost atoms are fixed. #32750 |
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| d06b728 | 2014-01-04 20:31:01 | Mikiya Fujii |
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typo #32752 |
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| 9b831ac | 2014-01-04 19:14:15 | Mikiya Fujii |
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Bq is renamed to Ghost. #32750 |
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| 818049e | 2014-01-04 17:51:32 | Mikiya Fujii |
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Some methods which are not used actually is modified. #32750 |
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| 83d9f0a | 2014-01-04 15:56:45 | Mikiya Fujii |
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logic for ghost atoms is implemented. #32750 |
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| 31e10a3 | 2014-01-02 10:18:48 | ktns |
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Ignore temp.dat |
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| bd4bf87 | 2013-12-31 22:59:50 | mikiya_fujii |
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Bug in label of ghost atom is fixed. #32750 |
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| 5639d87 | 2013-12-31 19:28:19 | mikiya_fujii |
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Ghost atom classes are added. #32750 |
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| 82f9cbd | 2013-12-31 17:19:34 | mikiya_fujii |
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Refactring of access to Molecule::atomVect and Molecule::epcVect #32752 |
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| 0359db9 | 2013-12-30 02:35:47 | Mikiya Fujii |
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Atom::GetCoremass is used instead of Atom::GetAtomicMass in possigle place. #32750 |
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| 0c25852 | 2013-12-25 21:12:00 | Mikiya Fujii |
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ShellType variables are renamed. i.e. k -> kShell. #32677 |
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| 837c702 | 2013-12-25 20:51:01 | Mikiya Fujii |
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A small bug in zindos is fixed. This commit does not change results because the wrong argument (bug) was not used. #32679 |
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| 08dfec8 | 2013-12-25 17:05:47 | Mikiya Fujii |
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branch/0.3.x.r1593 is 'manually' merged to trunk 'again'. This merge is related to #32650 and #32655. #32676 |
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| 73cd708 | 2013-12-25 17:03:52 | Mikiya Fujii |
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revert to r1593 |
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| 9cabb6a | 2013-12-25 17:02:00 | Mikiya Fujii |
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branch/0.3.x.r1593 is 'manually' merged to trunk. This merge is related to #32650 and #32655. #32676 |
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| c6920cf | 2013-12-25 16:53:31 | Mikiya Fujii |
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revert to r1593 |
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| 6eea8c3 | 2013-12-25 16:51:32 | Mikiya Fujii |
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branch/0.3.x.r1593 is merged to trunk. This merge is related to #32650 and #32655. #32676 |
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| 5d63e28 | 2013-12-21 19:15:48 | Katsuhiko Nishimra |
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Exclude output binary from repository. |
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