Fork| Rev. | Time | Author |
|---|---|---|
| 79af35d svn/0.3.x | 2013-12-25 16:17:25 | Mikiya Fujii |
|
change version info #32676 |
||
| ce2a8e4 | 2013-12-25 16:14:27 | Mikiya Fujii |
|
A patch for test results is applied. #32655 |
||
| 04c5fc5 | 2013-12-25 15:54:11 | Mikiya Fujii |
|
A bug in Makefiles is fixed. #32650 |
||
| 19923ea | 2013-12-25 14:19:58 | Mikiya Fujii |
|
branch for small bug and patch to 0.3.0 is added. |
||
| 4da38db svn/tags/0.3.0 | 2013-12-20 19:06:28 | Mikiya Fujii |
|
Tagging the 0.3.0 of 'MolDS' project. #32641 |
||
| 4ebd58c | 2013-12-20 18:57:42 | Mikiya Fujii |
|
preparing tag 0.3.0. #32641 |
||
| 5612f74 | 2013-12-20 18:01:35 | Mikiya Fujii |
|
Test of ZINDO/S for thiophene is added to Test_Of_MolDS.rb #32319 |
||
| 2a70954 | 2013-12-20 17:33:10 | Mikiya Fujii |
|
Makefiles are rearranged. #32642 |
||
| 4de5780 | 2013-12-20 17:10:44 | Mikiya Fujii |
|
release_notes is added. #32640 |
||
| 128786a | 2013-12-19 20:06:01 | Mikiya Fujii |
|
Sulfer parameter set in ZINDO/S is changed to be identical with ORCA2.8's set #32319 |
||
| cd3e16a | 2013-12-19 11:29:48 | Katsuhiko Nishimra |
|
Catch unexpected exception by reference. |
||
| 901f38d | 2013-12-19 11:29:46 | Katsuhiko Nishimra |
|
Remove debug codes. #31716 |
||
| b3831ae | 2013-12-19 10:16:38 | Mikiya Fujii |
|
pow in constants is refactored. #31850 |
||
| e0abb30 | 2013-12-10 03:04:21 | Mikiya Fujii |
|
README.txt is updated. |
||
| 7803868 | 2013-12-10 02:57:55 | Mikiya Fujii |
|
Typo |
||
| 6419423 | 2013-12-10 02:43:56 | Mikiya Fujii |
|
Link to an example for building openblas is added. |
||
| 9c67518 | 2013-12-10 02:14:11 | Mikiya Fujii |
|
Makefiel_GNU is modified for EPC. #32469 |
||
| 1843479 | 2013-12-04 11:54:29 | Mikiya Fujii |
|
Coulomb interaction between cores and EPCs is implemented. #32469 |
||
| e87d803 | 2013-11-30 17:30:37 | Mikiya Fujii |
|
The coulomb interaction between cores of qm-atoms is refactored to use cache. #32469 |
||
| 2613b7e | 2013-11-30 16:35:23 | Mikiya Fujii |
|
Two electron integral between qm-atom ane epc is implemented. The coulomb interaction between Cores of qm-atom and epc is not implemented yet. Derivatives are alos not implemented yet. #32469 |
||
| 2a09f96 | 2013-11-29 16:51:34 | Mikiya Fujii |
|
EnvironmentalPointCharge-class(EPC) is added. In molecule-class distance matrix for EPC is added. InputParser-class is modified for EPCs. Some methods for two electrons integral is refactored such as rename. README is updated. #32469 |
||
| b6a8835 | 2013-11-22 12:13:31 | Mikiya Fujii |
|
README is updated. |
||
| 61d7e05 | 2013-11-15 19:26:33 | Mikiya Fujii |
|
typo |
||
| 7ea8077 | 2013-11-01 19:10:48 | Mikiya Fujii |
|
namespace in config.h is meaningless, so namespace is deleted. #32381 |
||
| 0e7b010 | 2013-11-01 18:23:27 | Mikiya Fujii |
|
config.h is added to Makefiles. #32381 |
||
| 1b3d28b | 2013-11-01 17:35:40 | Mikiya Fujii |
|
schedule(auto) in openMP is changed to dynamical schedule. #32381 |
||
| 4f99f78 | 2013-11-01 16:18:19 | Mikiya Fujii |
|
MolDS.out is renamed to molds. #32380 |
||
| 2b7a5b0 | 2013-10-25 10:17:52 | Mikiya Fujii |
|
mkl_lapacke.h is directly called in wrappers/Lapack.cpp #32235 |
||
| f502c79 | 2013-10-23 10:05:03 | Mikiya Fujii |
|
Sulphur's paremeters of ZINDO/S in ORCA2.8 is added. But, they are commented out yet. #32319 |
||
| 1dcb9a2 | 2013-10-18 10:54:22 | Mikiya Fujii |
|
Bug in handling of MolDSException in openMP/MP region is fixed. #32309 |
||
