Fork| Révision | l'heure | Auteur |
|---|---|---|
| cd6f752 svn/trunk | 2014-05-26 15:58:58 | Katsuhiko Nishimra |
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Use current force to check convergence. #32906 |
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| 66747e6 | 2014-05-08 19:08:33 | Mikiya Fujii |
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Unnecesary code is delted. |
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| 23e2543 | 2014-04-29 14:02:11 | Mikiya Fujii |
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Check for adding bare VdW is added. #33724 |
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| 4e2573b | 2014-04-29 10:19:14 | Mikiya Fujii |
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Add Cl (chlorine) #33722 |
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| 15f7024 | 2014-04-29 01:28:16 | Mikiya Fujii |
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F (fluorine) is added. #33721 |
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| ede84e6 | 2014-04-25 08:14:13 | Mikiya Fujii |
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Unnecessary code is removed: Sulfer is not suported in INDO. |
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| 40d9dea | 2014-04-25 08:12:16 | Mikiya Fujii |
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Typo |
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| 2babe74 | 2014-04-24 19:20:00 | Mikiya Fujii |
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MPI in constructing HF-matrix is refactored. #31814 |
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| c0a7303 | 2014-02-20 18:34:25 | Mikiya Fujii |
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Bug in the constructor of Parameters-class is fixed. #33050 |
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| 818ce73 | 2014-02-20 09:22:22 | Mikiya Fujii |
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Mndo::CalcTwoElecsAtomEpcCores is omp-parallelized. #32469 |
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| 0440249 | 2014-01-31 09:21:03 | Mikiya Fujii |
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Summation of atomic charges of a part of molecule is implemented. #33050 |
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| 4714a56 | 2014-01-31 09:10:18 | Mikiya Fujii |
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Refactoring: 2 test cases are renamed. |
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| 4cb770f | 2014-01-20 10:19:02 | Mikiya Fujii |
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Energy in nm units is printed. #32946 |
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| 72f150e | 2014-01-17 17:17:22 | Katsuhiko Nishimra |
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Use Dnrm2 in BFGS routine. #30379 |
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| 2e2bb6e | 2014-01-17 17:17:18 | Katsuhiko Nishimra |
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Add wrapper functions of BLAS dnrm2 routine. #30379 |
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| 797e548 | 2014-01-17 13:05:04 | Mikiya Fujii |
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Refactoring: Add commnets for d-orbital. |
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| 0fbc267 | 2014-01-12 16:11:25 | Katsuhiko Nishimra |
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Use current force to check convergence. #32906 |
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| 1441be2 | 2014-01-10 19:10:57 | mikiya_fujii |
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-lboost_system is added to makefiles for boost1.50.0 or later. #32883 |
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| b7c32ff | 2014-01-10 19:04:57 | mikiya_fujii |
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Printing oscillator strength is added to CIS method. #32884 |
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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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