Rev. | Time | Author |
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397595b svn/refactor_opt | 2014-05-26 16:00:22 | Katsuhiko Nishimra |
Merge trunk into refactor_opt. #32881 |
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cd6f752 svn/trunk | 2014-05-26 15:58:58 | Katsuhiko Nishimra |
Use current force to check convergence. #32906 |
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33e8ec2 | 2014-05-22 17:20:05 | Katsuhiko Nishimra |
Merge trunk into refactor_opt. #32881 |
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50e2853 svn/automake | 2014-05-22 16:20:51 | Katsuhiko Nishimra |
Merge trunk into branch automake. #28588 |
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66747e6 | 2014-05-08 19:08:33 | Mikiya Fujii |
Unnecesary code is delted. |
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23e2543 | 2014-04-29 14:02:11 | Mikiya Fujii |
Check for adding bare VdW is added. #33724 |
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4e2573b | 2014-04-29 10:19:14 | Mikiya Fujii |
Add Cl (chlorine) #33722 |
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15f7024 | 2014-04-29 01:28:16 | Mikiya Fujii |
F (fluorine) is added. #33721 |
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ede84e6 | 2014-04-25 08:14:13 | Mikiya Fujii |
Unnecessary code is removed: Sulfer is not suported in INDO. |
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40d9dea | 2014-04-25 08:12:16 | Mikiya Fujii |
Typo |
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2babe74 | 2014-04-24 19:20:00 | Mikiya Fujii |
MPI in constructing HF-matrix is refactored. #31814 |
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c0a7303 | 2014-02-20 18:34:25 | Mikiya Fujii |
Bug in the constructor of Parameters-class is fixed. #33050 |
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818ce73 | 2014-02-20 09:22:22 | Mikiya Fujii |
Mndo::CalcTwoElecsAtomEpcCores is omp-parallelized. #32469 |
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0440249 | 2014-01-31 09:21:03 | Mikiya Fujii |
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 |
Refactoring: 2 test cases are renamed. |
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4cb770f | 2014-01-20 10:19:02 | Mikiya Fujii |
Energy in nm units is printed. #32946 |
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d2feafb | 2014-01-17 17:33:01 | Katsuhiko Nishimra |
Revert mismerged file. #28588 |
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d1feb74 | 2014-01-17 17:23:20 | Katsuhiko Nishimra |
Merge trunk into branch automake. #28588 |
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e707755 | 2014-01-17 17:19:38 | Katsuhiko Nishimra |
Generate files by autoreconf 2.69 with automake 1.11.6. #28588 |
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c4897ac | 2014-01-17 17:19:36 | Katsuhiko Nishimra |
Add configure --with-mkl=parallel/sequential option. #28588 |
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72f150e | 2014-01-17 17:17:22 | Katsuhiko Nishimra |
Use Dnrm2 in BFGS routine. #30379 |
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2e2bb6e | 2014-01-17 17:17:18 | Katsuhiko Nishimra |
Add wrapper functions of BLAS dnrm2 routine. #30379 |
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797e548 | 2014-01-17 13:05:04 | Mikiya Fujii |
Refactoring: Add commnets for d-orbital. |
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d61b1cc | 2014-01-17 11:24:19 | Katsuhiko Nishimra |
Unify Optimizer::SearchMinimum. #32881 |
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f06a59a | 2014-01-17 11:24:18 | Katsuhiko Nishimra |
Delete copy constructors of OptimizerState classes. #32881 |
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5675d3b | 2014-01-17 11:24:16 | Katsuhiko Nishimra |
Factor out Optimizer::UpdateState. #32881 |
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2e061c0 | 2014-01-17 11:24:14 | Katsuhiko Nishimra |
Add throw qualifier on OptimizerState::CastRef. #32881 |
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73d05e5 | 2014-01-17 11:24:12 | Katsuhiko Nishimra |
Factor out common data into OptimzerState. #32881 |
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5e5e06e | 2014-01-17 11:24:08 | Katsuhiko Nishimra |
Factor out Optimizer::CalcNextStepGeometry. #32881 |
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8e71b65 | 2014-01-13 02:54:49 | Katsuhiko Nishimra |
Merge trunk into refactor_opt. #32881 |