|
|
39d58d9eb5
|
AO <-> MO modifs
|
2023-11-08 22:59:13 +01:00 |
|
|
|
94cc75309e
|
AO <-> MO modifs
|
2023-11-08 22:58:55 +01:00 |
|
|
|
67f8fcd0da
|
print qsGGW
|
2023-11-08 21:24:56 +01:00 |
|
|
|
d04eb0950e
|
working on qsGGW
|
2023-11-08 15:44:06 +01:00 |
|
Pierre-Francois Loos
|
8fd6f6361e
|
adding qsGGW
|
2023-11-08 10:49:26 +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 |
|
|
|
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
|
450730a5af
|
add missing file
|
2023-11-03 14:10:41 +01:00 |
|
Pierre-Francois Loos
|
7d9e68287c
|
cleanup a bit for SRGGW
|
2023-11-02 16:57:45 +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 |
|
|
|
16f7366e36
|
cleaning GHF code
|
2023-10-26 19:27:30 +02:00 |
|
Pierre-Francois Loos
|
5b8c0d542c
|
post-GHF methods
|
2023-10-26 18:00:16 +02:00 |
|
Pierre-Francois Loos
|
7578468081
|
first draft of GHF code
|
2023-10-26 14:01:15 +02:00 |
|
|
|
61261fbcef
|
saving work in GHF
|
2023-10-26 12:13:03 +02:00 |
|
|
|
90508131e3
|
working on GHF
|
2023-10-26 09:35:48 +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 |
|
Pierre-Francois Loos
|
95a3715a3f
|
fix UHF
|
2023-10-24 14:39:02 +02:00 |
|
|
|
83e5c9b07c
|
fix bug in UG0W0
|
2023-10-23 21:36:07 +02:00 |
|
|
|
120377f611
|
new LR convention in SRG-qsGW
|
2023-10-04 16:07:29 +02:00 |
|
|
|
be16946f90
|
eta is internal parameter in plots
|
2023-10-04 08:41:54 +02:00 |
|
|
|
28e8b5c2cc
|
remove ROpCCD
|
2023-10-02 21:54:10 +02:00 |
|
|
|
665f494dd5
|
fix QP graph everywhere
|
2023-10-02 21:45:02 +02:00 |
|
|
|
354afba786
|
fix QP graph everywhere
|
2023-10-02 21:41:37 +02:00 |
|
|
|
cf3b2cba58
|
fix QP graph in GW
|
2023-10-02 21:37:25 +02:00 |
|
Pierre-Francois Loos
|
9252fdd14c
|
typo phBSE dynamic B block
|
2023-09-14 14:37:37 +02:00 |
|
|
|
2ae4f95500
|
new format for integrals write in file
|
2023-09-08 11:02:51 +02:00 |
|
|
|
324298fd84
|
double float precision integrals
|
2023-09-08 10:04:04 +02:00 |
|
|
|
76db32142b
|
more clean up
|
2023-09-07 22:28:47 +02:00 |
|
