|
|
e6799bdc32
|
restore default files
|
2024-07-03 16:46:18 +02:00 |
|
|
|
6a7e7fb602
|
debug TDAppBSEDynamicGW
|
2024-07-03 16:43:41 +02:00 |
|
Antoine Marie
|
04887bc569
|
minor modif
|
2023-12-14 10:15:07 +01:00 |
|
|
|
6e8f1bb81c
|
linking ufG0T0pp properly
|
2023-12-03 22:12:41 +01:00 |
|
|
|
836e244d69
|
working toward ufG0F02
|
2023-12-03 21:07:30 +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 |
|
|
|
8a5e094278
|
include test in many different things... work on progress
|
2023-11-13 16:15:15 +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 |
|
|
|
e212bd8666
|
dump test routine
|
2023-11-11 12:02:30 +01:00 |
|
|
|
c97b609a91
|
keywords test
|
2023-11-11 10:21:49 +01:00 |
|
|
|
ddb2ccfb54
|
fix ROHF
|
2023-11-09 23:23:00 +01:00 |
|
|
|
de2ace91fc
|
bit of cleanup in qsUGW but still bug
|
2023-11-09 22:24:57 +01:00 |
|
|
|
193b99a856
|
more cleanup prints
|
2023-11-09 17:22:01 +01:00 |
|
|
|
2328204e92
|
cleanup prints
|
2023-11-09 17:04:15 +01:00 |
|
|
|
068d88aa06
|
modifs print qsGW
|
2023-11-09 09:37:21 +01:00 |
|
|
|
76646f3c4b
|
minor edit in qsUGW which does not work
|
2023-11-08 23:10:34 +01:00 |
|
|
|
d04eb0950e
|
working on qsGGW
|
2023-11-08 15:44:06 +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 |
|
Pierre-Francois Loos
|
2b5a08fd87
|
fix ufG0W0
|
2023-11-06 11:07:20 +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 |
|
Pierre-Francois Loos
|
ffe8065339
|
fix GM correlation energy in SRG
|
2023-11-02 16:53:07 +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 |
|
|
|
c7093e0c2c
|
BSE@GHF
|
2023-10-26 23:28:53 +02:00 |
|
|
|
7e08e6abbd
|
GMP2
|
2023-10-26 22:24:22 +02:00 |
|
|
|
5bf12265b5
|
S^2 in GHF
|
2023-10-26 22:07:55 +02:00 |
|
|
|
9d28c496b9
|
print GHF
|
2023-10-26 21:32:34 +02:00 |
|
Pierre-Francois Loos
|
5b8c0d542c
|
post-GHF methods
|
2023-10-26 18:00:16 +02:00 |
|
|
|
e6e46c36a5
|
GHF under progress
|
2023-10-25 23:05:08 +02:00 |
|
|
|
0b892dbe31
|
restructuration QuAcK for restricted and unrestricted branches
|
2023-10-25 21:38:20 +02:00 |
|
|
|
4d8b25dfea
|
add QP search in UG0W0 and evUGW
|
2023-10-25 13:19:21 +02:00 |
|
|
|
1be31c72f4
|
fix for real bug in AOtoMO transform for unrestricted case
|
2023-10-25 10:38:29 +02:00 |
|
|
|
5d0441e850
|
fix bug in qsUGW and evUGW
|
2023-10-25 00:05:17 +02:00 |
|
Pierre-Francois Loos
|
1084fcebea
|
fix bug... maybe
|
2023-10-24 17:03:41 +02:00 |
|
