Abdallah Ammar
|
1e21d8ff56
|
fixed bug in Spin-GHF
|
2023-11-17 11:08:38 +01:00 |
|
Abdallah Ammar
|
6d485d364d
|
fixed confl
|
2023-11-17 10:55:59 +01:00 |
|
Abdallah Ammar
|
5e93c8bcc4
|
v1 of test col
|
2023-11-17 10:54:53 +01:00 |
|
Abdallah Ammar
|
df72721855
|
v0 of collinearity matrix
|
2023-11-17 08:48:23 +01:00 |
|
|
|
d5e7be1500
|
fix scf convergence issues in RHF, UHF, ROHF and GHF
|
2023-11-17 00:26:44 +01:00 |
|
|
|
3e8b3ab6da
|
more clean up in GHF print
|
2023-11-16 19:45:02 +01:00 |
|
|
|
d42dd9471f
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2023-11-16 19:38:50 +01:00 |
|
|
|
0aabc1a5f4
|
clean up S^2 GHF
|
2023-11-16 19:38:32 +01:00 |
|
|
|
784ccf9632
|
Update README.md
|
2023-11-16 17:57:05 +01:00 |
|
|
|
247e887a51
|
Update README.md
|
2023-11-16 17:56:50 +01:00 |
|
AbdAmmar
|
efd001b7cf
|
Merge pull request #6 from pfloos/abd
Merge pull request #5 from pfloos/master
|
2023-11-16 15:53:03 +01:00 |
|
AbdAmmar
|
e81b78a532
|
Merge pull request #5 from pfloos/master
PR
|
2023-11-16 15:52:13 +01:00 |
|
AbdAmmar
|
3f7c1f3982
|
Merge branch 'abd' into master
|
2023-11-16 15:52:06 +01:00 |
|
Pierre-Francois Loos
|
8a92a53e7c
|
latest S2 version for abd
|
2023-11-16 13:51:43 +01:00 |
|
Pierre-Francois Loos
|
450672c825
|
saving work
|
2023-11-16 13:32:31 +01:00 |
|
Abdallah Ammar
|
d168ef88f4
|
fixed conf
|
2023-11-16 13:24:24 +01:00 |
|
AbdAmmar
|
8f6243e34e
|
Merge pull request #4 from pfloos/master
PR
|
2023-11-16 12:50:42 +01:00 |
|
AbdAmmar
|
1c422cdb19
|
Merge branch 'abd' into master
|
2023-11-16 12:50:34 +01:00 |
|
Abdallah Ammar
|
4300a2481c
|
v0 of S
|
2023-11-16 12:38:00 +01:00 |
|
|
|
bfeb09d783
|
saving work
|
2023-11-15 22:32:45 +01:00 |
|
|
|
7a7f3888a2
|
S components for UHF
|
2023-11-15 21:58:32 +01:00 |
|
|
|
bf1eeb0b8e
|
still working on GHF
|
2023-11-15 18:00:04 +01:00 |
|
|
|
11bdaf39b8
|
rename print GF2
|
2023-11-15 10:17:58 +01:00 |
|
|
|
5ccb8ebdc5
|
trying to fix collinearity test
|
2023-11-15 00:52:12 +01:00 |
|
|
|
d22ee6a560
|
remove silly warning in print
|
2023-11-14 22:00:23 +01:00 |
|
Pierre-Francois Loos
|
5ebe76056d
|
working on collinearity test
|
2023-11-14 16:57:47 +01:00 |
|
Pierre-Francois Loos
|
74079b2920
|
do not track methods and options files
|
2023-11-14 14:38:20 +01:00 |
|
Pierre-Francois Loos
|
aab825a4a3
|
introduce default methods and options
|
2023-11-14 14:37:17 +01:00 |
|
Pierre-Francois Loos
|
ff8557b684
|
modify print in test
|
2023-11-14 14:31:27 +01:00 |
|
Pierre-Francois Loos
|
0bb137ed57
|
crGRPA
|
2023-11-14 13:50:53 +01:00 |
|
|
|
3318daf241
|
plenty of CC for GHF reference
|
2023-11-13 22:15:00 +01:00 |
|
|
|
ce57b4b494
|
OK with tests for now
|
2023-11-13 18:43:43 +01:00 |
|
|
|
594805d429
|
test in GT
|
2023-11-13 18:36:09 +01:00 |
|
|
|
976d2b0c54
|
saving work: test in GW
|
2023-11-13 17:39:30 +01:00 |
|
|
|
8a5e094278
|
include test in many different things... work on progress
|
2023-11-13 16:15:15 +01:00 |
|
Abdallah Ammar
|
8ba6e368fa
|
added Sz, Sz^2 and S^2 for GHF
|
2023-11-13 09:13:58 +01:00 |
|
|
|
ae21a778c1
|
add more test in HF
|
2023-11-12 23:02:20 +01:00 |
|
|
|
09992dba9d
|
full string print in test
|
2023-11-12 22:42:09 +01:00 |
|
|
|
78cb8f30b4
|
new molecules
|
2023-11-11 23:03:11 +01:00 |
|
|
|
436231df11
|
introduce test in MP and RPA
|
2023-11-11 23:00:00 +01:00 |
|
|
|
ef528e6a3c
|
rename RMP routines and fix bug
|
2023-11-11 21:43:35 +01:00 |
|
|
|
69b76e4a77
|
script test
|
2023-11-11 21:35:55 +01:00 |
|
|
|
38998f07fb
|
working on test
|
2023-11-11 16:16:57 +01:00 |
|
|
|
e67faaf935
|
dump values
|
2023-11-11 12:03:09 +01:00 |
|
|
|
e212bd8666
|
dump test routine
|
2023-11-11 12:02:30 +01:00 |
|
|
|
c97b609a91
|
keywords test
|
2023-11-11 10:21:49 +01:00 |
|
|
|
a528f819b1
|
introducing test in HF routines
|
2023-11-11 10:21:00 +01:00 |
|
|
|
ea378bf883
|
test
|
2023-11-10 18:47:51 +01:00 |
|
|
|
b972344565
|
introducing test
|
2023-11-10 18:40:20 +01:00 |
|
|
|
821265a7aa
|
rename AOtoMO and MOtoAO
|
2023-11-10 17:22:51 +01:00 |
|
