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