|
|
fc0d471481
|
cleaning up AOtoMO transformation for RHF and UHF
|
2023-11-22 16:20:14 +01:00 |
|
|
|
ebd00ae525
|
clean up print excitation energy
|
2023-11-22 10:07:23 +01:00 |
|
|
|
3c1553fd57
|
small modifs in HF
|
2023-11-20 14:57:45 +01:00 |
|
|
|
9388a0d290
|
adding S2 in qsGGW and qsUGW
|
2023-11-20 12:03:36 +01:00 |
|
|
|
dd164400fb
|
cleaning up collinearity test
|
2023-11-18 22:40:07 +01:00 |
|
Abdallah Ammar
|
395f1abf9a
|
added <Si Sj>
|
2023-11-17 14:00:39 +01:00 |
|
Abdallah Ammar
|
1803f1d454
|
fixed bug in S^2
|
2023-11-17 11:58:55 +01:00 |
|
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 |
|
|
|
0aabc1a5f4
|
clean up S^2 GHF
|
2023-11-16 19:38:32 +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
|
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 |
|
|
|
5ccb8ebdc5
|
trying to fix collinearity test
|
2023-11-15 00:52:12 +01:00 |
|
Pierre-Francois Loos
|
5ebe76056d
|
working on collinearity test
|
2023-11-14 16:57:47 +01:00 |
|
Pierre-Francois Loos
|
ff8557b684
|
modify print in test
|
2023-11-14 14:31:27 +01:00 |
|
|
|
3318daf241
|
plenty of CC for GHF reference
|
2023-11-13 22:15:00 +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 |
|
|
|
436231df11
|
introduce test in MP and RPA
|
2023-11-11 23:00:00 +01:00 |
|
|
|
e212bd8666
|
dump test routine
|
2023-11-11 12:02:30 +01:00 |
|
|
|
a528f819b1
|
introducing test in HF routines
|
2023-11-11 10:21:00 +01:00 |
|
|
|
821265a7aa
|
rename AOtoMO and MOtoAO
|
2023-11-10 17:22:51 +01:00 |
|
|
|
ddb2ccfb54
|
fix ROHF
|
2023-11-09 23:23:00 +01:00 |
|
|
|
2328204e92
|
cleanup prints
|
2023-11-09 17:04:15 +01:00 |
|
|
|
94cc75309e
|
AO <-> MO modifs
|
2023-11-08 22:58:55 +01:00 |
|
|
|
9aa5891f60
|
modifs HF prints
|
2023-11-08 10:48:54 +01:00 |
|
Pierre-Francois Loos
|
9fcd61c62e
|
exp rot in UHF search as well
|
2023-11-07 16:47:34 +01:00 |
|
Pierre-Francois Loos
|
b794290c96
|
fix bug in GHF search
|
2023-11-07 16:11:01 +01:00 |
|
Pierre-Francois Loos
|
66f6890082
|
routines for exponential of matrices
|
2023-11-07 10:25:52 +01:00 |
|
Pierre-Francois Loos
|
8554099673
|
add ENuc in print of HF search
|
2023-11-06 11:57:09 +01:00 |
|
|
|
849bb698f1
|
ok for now with search
|
2023-11-04 16:59:54 +01:00 |
|
|
|
925dc64bc8
|
RHF, UHF, and GHF search seem to work
|
2023-11-04 15:43:01 +01:00 |
|
|
|
7847710059
|
GHF search
|
2023-11-04 15:17:39 +01:00 |
|
|
|
67abf13740
|
RHF earch seems to work
|
2023-11-04 12:02:38 +01:00 |
|
|
|
3b958f5610
|
HF solution search
|
2023-11-03 19:48:12 +01:00 |
|
|
|
17ce993aa2
|
RHF search
|
2023-11-03 15:56:18 +01:00 |
|
|
|
1c41994006
|
scaling down the eigenvalues in stability analysis
|
2023-11-03 14:17:30 +01:00 |
|
Pierre-Francois Loos
|
4c9841c5cd
|
evGGF2 and evGGW
|
2023-10-27 13:56:53 +02:00 |
|
Pierre-Francois Loos
|
a60aa8d8ee
|
GMP3 and GG0F2
|
2023-10-27 13:35:10 +02:00 |
|
