Fork| Rev. | Time | Author |
|---|---|---|
| d94ae62 | 2011-10-10 18:26:24 | Mikiya Fujii |
|
Wrong messages in ZindoS.h are corrected. |
||
| 8f4d330 | 2011-10-10 18:21:58 | Mikiya Fujii |
|
Cndo2.h and ZindoS.h are refactored to prepare for MNDO. #26393 |
||
| bd46985 | 2011-10-08 17:20:58 | Mikiya Fujii |
|
Zindo(HF) analytic force is completely implemented without GTO expansion. This algorythm is parallelized already. #26483 |
||
| 16450a5 | 2011-10-08 16:52:18 | Mikiya Fujii |
|
Zindo/S-HF analytic force is implemented with out GTO expansion. #26483 |
||
| 5f0fa57 | 2011-10-08 16:28:18 | Mikiya Fujii |
|
A bug to calculate first derivative of ratating matrix is fixed. #26482 |
||
| 0eff270 | 2011-10-08 10:22:52 | Mikiya Fujii |
|
Some comments are added. #26482 |
||
| fc7eed6 | 2011-10-08 10:17:09 | Mikiya Fujii |
|
test code is deleted. |
||
| a9c6963 | 2011-10-08 10:12:12 | Mikiya Fujii |
|
A bug are fixed. #26482 |
||
| 265ae6c | 2011-10-08 10:07:25 | Mikiya Fujii |
|
Some bugs are fixed. #26482 |
||
| ce85dfa | 2011-10-08 08:39:23 | Mikiya Fujii |
|
A bug is modified. #26482 |
||
| 9d76938 | 2011-10-08 08:38:21 | Mikiya Fujii |
|
reverted to rev.189 |
||
| f8f79b3 | 2011-10-08 08:34:50 | Mikiya Fujii |
|
A bug is modified. #26482 |
||
| 697bcf8 | 2011-10-08 08:19:07 | Mikiya Fujii |
|
First derivative of Overlap is implemented without GTO expansion. #26482 |
||
| ebd84eb | 2011-10-08 02:05:53 | Mikiya Fujii |
|
First derivative of rotating matrix for (s and p orbitals) is implemented. |
||
| 2c98cdb | 2011-10-07 18:17:40 | Mikiya Fujii |
|
README.txt is a little bit modified. |
||
| f54e384 | 2011-10-07 02:09:36 | Mikiya Fujii |
|
How to carry out the MD is written in README.txt |
||
| 1a087ec | 2011-10-07 02:08:14 | Mikiya Fujii |
|
A method to calculate first derivative of diatomic core repusion is moved from Molecule.h to Cndo2.h. |
||
| cc56e25 | 2011-10-07 01:59:01 | Mikiya Fujii |
|
A method calc. of total core repulsion is moved from Molecule.h to Cndo2.h. |
||
| 069bc94 | 2011-10-07 01:00:47 | Mikiya Fujii |
|
Some messages for user are added in MD.h |
||
| 9162a21 | 2011-10-06 01:28:31 | Mikiya Fujii |
|
Cndo2::DoesSCF is refactored. |
||
| bd9ea21 | 2011-10-06 01:18:58 | Mikiya Fujii |
|
In MD::DoesMD, SCF-roop does not use guess. |
||
| 8bf5af2 | 2011-10-06 00:33:15 | Mikiya Fujii |
|
some message is added. |
||
| 4a7d64b | 2011-10-05 22:28:27 | Mikiya Fujii |
|
Cndo2::GetElecEnergy() is renamed to Cndo2::CalcElecEnergy(). |
||
| 71bf1eb | 2011-10-05 22:23:28 | Mikiya Fujii |
|
totalEnergy in Cndo2.h is renamed to elecEnergy |
||
| 3ae035b | 2011-10-05 22:14:41 | Mikiya Fujii |
|
MD.h is implemeted. However, this implementation is temporary one. |
||
| 6bcaf2c | 2011-10-04 21:35:50 | Mikiya Fujii |
|
MolDS.cpp is reverted to rev.174 |
||
| 6407c3b | 2011-10-04 21:19:14 | Mikiya Fujii |
|
Molds.cpp is a little bit modified. |
||
| 3aa3ef0 | 2011-10-01 05:02:51 | Mikiya Fujii |
|
Properties of some method are modified. |
||
| aa80bc5 | 2011-10-01 04:26:11 | Mikiya Fujii |
|
Zindo::DoesCIS is not virtual. |
||
| 4d31774 | 2011-10-01 02:26:51 | Mikiya Fujii |
|
doescis is added to cndo & indo. but these method will stop with error message. |
||
