Antoine Marie
|
e37becbba4
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2024-09-02 11:36:17 +02:00 |
|
Antoine Marie
|
b34cf765d8
|
add geometries
|
2024-09-02 11:35:39 +02:00 |
|
|
|
42565f95f1
|
implement 1RDM and 2RDM for pCCD
|
2024-08-16 19:05:11 +02:00 |
|
Pierre-Francois Loos
|
7e633ed6da
|
CAP integrals
|
2024-04-22 15:35:15 +02:00 |
|
|
|
a1286af824
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
|
|
78cb8f30b4
|
new molecules
|
2023-11-11 23:03:11 +01:00 |
|
Antoine Marie
|
545b5fb5e2
|
trying to fix diverging version
|
2023-06-30 16:47:26 +02:00 |
|
|
|
a8a8218798
|
ok with ehGT
|
2023-06-29 20:46:47 +02:00 |
|
|
|
733e2794ec
|
BeO
|
2022-11-29 16:01:02 +01:00 |
|
|
|
f549c62d5c
|
2T geometry
|
2022-11-29 14:50:23 +01:00 |
|
|
|
0b56f97398
|
update DIIS in HF and qsGW
|
2022-11-29 14:47:51 +01:00 |
|
|
|
d2082f55f8
|
implementation of BSE2@GW
|
2022-11-28 15:05:29 +01:00 |
|
|
|
68008e5738
|
working on ppBSE@GT
|
2022-09-09 21:48:50 +02:00 |
|
|
|
13ed518704
|
correct a few bugs in ppBSE
|
2022-08-17 16:53:59 +02:00 |
|
|
|
9f2bb3ba7d
|
qsUGT
|
2022-02-25 09:40:39 +01:00 |
|
|
|
cb0054c441
|
changed cutoff in ufG0W0
|
2022-02-18 16:29:17 +01:00 |
|
|
|
a878fc6e3b
|
UG0T0
|
2022-02-16 21:27:35 +01:00 |
|
|
|
d922666173
|
UG0T0
|
2022-02-08 11:57:15 +01:00 |
|
Clotilde Marut
|
82fd7c5fb4
|
merge with T2
|
2022-02-07 10:45:18 +01:00 |
|
Clotilde Marut
|
5b436558ed
|
CC-B88 kappa in DD and many other things
|
2022-02-07 10:40:50 +01:00 |
|
|
|
21c1ceb975
|
fix ACFDT for Tmatrix
|
2022-02-03 10:05:58 +01:00 |
|
|
|
03f41ef20c
|
level shift and proper guess
|
2022-02-02 15:06:51 +01:00 |
|
|
|
a1e81ab7e5
|
clean BSE2
|
2022-02-01 11:42:31 +01:00 |
|
|
|
0924ce1b3d
|
clean ppURPA
|
2022-01-29 11:47:35 +01:00 |
|
|
|
df5345e570
|
spinorbital BSE@G0T0
|
2022-01-26 13:05:16 +01:00 |
|
Pierre-Francois Loos
|
0f7cde9766
|
fix bug in eDFT rcond not initialized
|
2022-01-24 10:29:27 +01:00 |
|
Pierre-Francois Loos
|
16431bcd33
|
ufG0W0
|
2022-01-17 08:02:11 +01:00 |
|
|
|
41d160d1d6
|
fix sign in GM@GT
|
2022-01-07 15:14:00 +01:00 |
|
|
|
c21864c34c
|
regularized self-energy in qsGW and evGW
|
2022-01-06 22:02:10 +01:00 |
|
|
|
e1f67c94d4
|
GM in GT
|
2022-01-06 13:48:15 +01:00 |
|
|
|
f6270a0ba5
|
CID and CISD
|
2022-01-04 11:39:33 +01:00 |
|
|
|
d6ee3863da
|
ppURPA
|
2021-12-31 12:49:13 +01:00 |
|
|
|
2a5d6892b8
|
BSE@GT potentially correct
|
2021-12-21 13:49:41 +01:00 |
|
|
|
203ce9541c
|
regularized GW
|
2021-12-17 11:41:40 +01:00 |
|
|
|
55187b39c4
|
ppURPA updates
|
2021-12-16 12:28:28 +01:00 |
|
|
|
5d5824ce14
|
ppURPA
|
2021-12-15 11:41:06 +01:00 |
|
|
|
1dfee1e9fa
|
set Fermi energy to zero in pp
|
2021-12-13 11:40:16 +01:00 |
|
|
|
aadf942f83
|
curvature corrected functional revisited
|
2021-11-24 10:25:48 +01:00 |
|
|
|
23d7d83091
|
working on ACFDT for T-matrix
|
2021-11-10 22:41:40 +01:00 |
|
|
|
cec0fe9205
|
working on RPA third channel
|
2021-11-10 09:42:30 +01:00 |
|
|
|
388db3ca6e
|
HF individual energy working
|
2021-11-08 09:55:39 +01:00 |
|
|
|
ac5955ab27
|
fix print in CCSD
|
2021-11-06 14:36:54 +01:00 |
|
|
|
954a33d07f
|
fix bug
|
2021-10-26 11:42:50 +02:00 |
|
|
|
c4ac7f69e6
|
safer but slower orthogonalization in pp-RPA
|
2021-10-21 22:40:20 +02:00 |
|
|
|
afdf87dc58
|
OK for Hubbard
|
2021-10-15 21:01:56 +02:00 |
|
|
|
e66405fa6d
|
making Hubbard works
|
2021-10-15 19:30:00 +02:00 |
|
|
|
35f1ba916b
|
fix bug in evGT
|
2021-09-27 15:57:26 +02:00 |
|
|
|
ab45790280
|
correcting printing error in G0W0
|
2021-09-09 15:10:19 +02:00 |
|
|
|
9eca749bce
|
qsGW
|
2021-06-25 10:19:42 +02:00 |
|
|
|
5e6e95b887
|
update before antoine mess
|
2021-05-19 14:50:25 +02:00 |
|
