Fork| Rev. | Zeit | Autor |
|---|---|---|
| 6938e00 dsyrkdensitymatrix trunk | 2013-01-24 23:59:18 | Katsuhiko Nishimra |
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Use dsyrk in CalcOrbitalElectronPopulation. #30560 |
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| 9d2d859 | 2013-01-24 23:51:28 | Katsuhiko Nishimra |
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Added the copyright notation. |
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| 9cfb156 | 2013-01-24 23:45:42 | Katsuhiko Nishimra |
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`make depend' generates the dependency file forcibly. #30218 |
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| 8f5e4b2 | 2013-01-24 23:11:56 | Katsuhiko Nishimra |
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Chdir to test directory at the firt of the test script. #30584 |
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| 1fc350a | 2013-01-24 22:45:17 | Katsuhiko Nishimra |
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Add the missing variable. #30562 |
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| ba31ce6 | 2013-01-24 22:41:40 | Katsuhiko Nishimra |
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Add the argument that indicates whether the matrix is row/column-major to Dsyrk. #30562 |
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| 12ec103 | 2013-01-24 20:53:11 | Katsuhiko Nishimra |
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Generate objfile.dep only once. #30218 |
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| 6bc79af | 2013-01-24 20:53:10 | Katsuhiko Nishimra |
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Use only cblas routines in BLAS wrapper. #30566 |
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| c264b8f | 2013-01-23 19:46:12 | Katsuhiko Nishimra |
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Implement the wrapper function for dsyrk. #30562 #30566 |
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| 9aa4947 | 2013-01-23 07:13:31 | Mikiya Fujii |
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Test suite is updated for #30554 |
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| d611b34 | 2013-01-23 07:12:45 | Mikiya Fujii |
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Output on/off of DIIS and diisError of Cndo2::DoDIIS for each SCF step. #30554 |
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| 424b484 | 2013-01-22 04:26:38 | Katsuhiko Nishimra |
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Fix typo. |
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| 3766d64 | 2013-01-22 04:26:37 | Katsuhiko Nishimra |
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Call boost::math::factorial in MolDS_base::Factorial. #30557 |
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| cd8563d | 2013-01-22 00:11:44 | okymmolds |
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Unpaired electron population at Mulliken type. #29958 |
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| dbc6d52 | 2012-12-29 14:25:10 | Katsuhiko Nishimra |
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Remove Blas/Lapack_GNU.cpp. #30409 |
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| a151270 | 2012-12-29 14:23:50 | Katsuhiko Nishimra |
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Integrate Blas/Lapack_GNU.cpp into Blas/Lapack.cpp. #30409 |
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| cbeabc2 | 2012-12-26 03:08:32 | Mikiya Fujii |
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Bug in CFLAGS64 in src/Makefile is fixed. #30377 |
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| 373ce2a | 2012-12-17 14:43:15 | Mikiya Fujii |
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Bug for the timing of setting the molecule is fixed. #30327 |
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| 565e919 | 2012-12-12 18:47:24 | Mikiya Fujii |
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Output format of Mulliken in SCF is changed. #28791 |
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| 1ea83fd | 2012-12-08 07:28:14 | Katsuhiko Nishimra |
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Copyright credit is added. |
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| 031b41a | 2012-12-05 17:40:19 | Katsuhiko Nishimra |
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Regenerated the reference output for testing BFGS. #28764 |
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| e00c76d | 2012-12-05 16:55:14 | Katsuhiko Nishimra |
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Comment out raw/shifted eigenvalues output codes. #28764 |
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| 89b871e | 2012-12-05 16:55:13 | Katsuhiko Nishimra |
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Reimplement BFGS::ShiftHessian using BLAS functions. #28764 |
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| a54239b | 2012-12-05 16:55:12 | Katsuhiko Nishimra |
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Copy matrix using dcopy. #28764 |
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| a388153 | 2012-12-05 16:55:11 | Katsuhiko Nishimra |
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Initialize Hessian matrix using dcopy. #28764 |
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| bcedc64 | 2012-12-03 23:22:03 | Mikiya Fujii |
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Unnecessary code is deleted. # 28605 |
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| b021082 | 2012-12-03 23:10:35 | Mikiya Fujii |
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mulliken of excited state is OMP-parallelized.# 28605 |
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| a85bf20 | 2012-12-03 23:00:42 | Mikiya Fujii |
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Add test for mulliken of excited state. #28605 |
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| b470f65 | 2012-12-03 19:05:39 | Mikiya Fujii |
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README is update for mulliken #28605 |
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| 0fdc02f | 2012-12-03 19:05:10 | Mikiya Fujii |
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test suite is update for change of the output of the mulliken. #28605 |
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