|
|
68e6f02ae2
|
clean print excitations
|
2023-07-28 14:35:14 +02:00 |
|
|
|
6b56acf66b
|
updating Z in QP roots
|
2023-07-27 21:23:40 +02:00 |
|
|
|
4fec6e88f5
|
clean up GTpp
|
2023-07-27 19:17:20 +02:00 |
|
|
|
044058ac66
|
root search for GTeh
|
2023-07-27 16:43:15 +02:00 |
|
|
|
0a212628c3
|
fix memory leaks in ppBSE
|
2023-07-27 10:11:35 +02:00 |
|
|
|
91c6e7db40
|
ppBSE2@GF2
|
2023-07-25 10:46:56 +02:00 |
|
|
|
bd6fdf87f1
|
remove ERI_AO in GW GT
|
2023-07-23 23:10:57 +02:00 |
|
|
|
4de7d1882d
|
fix bug in HF diis
|
2023-07-23 22:03:42 +02:00 |
|
|
|
eb59072a2c
|
cleanup
|
2023-07-23 18:03:15 +02:00 |
|
|
|
ed08450661
|
RPA module
|
2023-07-23 11:16:42 +02:00 |
|
|
|
d91f343713
|
fix bug in CI module
|
2023-07-23 10:40:39 +02:00 |
|
|
|
3a18f3e28a
|
rename UAC routines
|
2023-07-22 19:41:45 +02:00 |
|
|
|
09e04f3f53
|
bug in qsGW
|
2023-07-22 11:49:06 +02:00 |
|
|
|
b010c872fc
|
remove COHSEX completely
|
2023-07-21 22:54:53 +02:00 |
|
|
|
34fb993302
|
clean up GTeh
|
2023-07-21 20:38:49 +02:00 |
|
|
|
5660146de5
|
clean up GW and GT
|
2023-07-21 12:30:29 +02:00 |
|
|
|
3103f786d6
|
fix bug
|
2023-07-20 16:03:09 +02:00 |
|
|
|
0b72047ab3
|
phLR in GTeh
|
2023-07-18 22:17:42 +02:00 |
|
|
|
7b06e8ea50
|
fix bug in dSigmaC
|
2023-07-18 15:07:07 +02:00 |
|
|
|
092a3f5e6d
|
OK with LR in RPA routines
|
2023-07-18 11:53:38 +02:00 |
|
|
|
266be65f2e
|
OK for ppLR
|
2023-07-18 09:59:25 +02:00 |
|
|
|
65ddd8df20
|
remove MO.dat
|
2023-07-18 09:20:07 +02:00 |
|
|
|
af6a2038d6
|
fix bug in MP module
|
2023-07-17 14:24:49 +02:00 |
|
|
|
2c7653b7bc
|
add HF module
|
2023-07-17 13:35:24 +02:00 |
|
|
|
ae540679cd
|
more renaming
|
2023-07-12 23:16:37 +02:00 |
|
|
|
d207fb5173
|
renaming LR routines and fix bug in Z GW
|
2023-07-12 13:34:10 +02:00 |
|
|
|
6e93f1f6bb
|
add dynamic BSE2@GW
|
2023-07-10 14:50:16 +02:00 |
|
|
|
6d4199f989
|
add optimization in GF
|
2023-07-10 13:53:39 +02:00 |
|
|
|
06df6109fa
|
add optimization in GT
|
2023-07-10 11:53:42 +02:00 |
|
|
|
d93fbcb591
|
add optimization in BSE@GW
|
2023-07-10 11:36:45 +02:00 |
|
|
|
2fc348ebe4
|
qsGTeh
|
2023-07-04 09:27:35 +02:00 |
|
|
|
b701886e5c
|
fix 2 bugs en GTeh
|
2023-07-04 08:29:16 +02:00 |
|
|
|
1110cd6319
|
evGTeh
|
2023-07-03 23:15:07 +02:00 |
|
|
|
af5d4f4226
|
fixing antoine
|
2023-07-02 16:21:14 +02:00 |
|
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 |
|
|
|
f5d6971e1f
|
experimental files
|
2023-06-29 18:54:00 +02:00 |
|
|
|
f998fb3a13
|
remove self-screening correction
|
2023-04-12 22:29:10 +02:00 |
|
Antoine Marie
|
78cefb5759
|
fix conflicts
|
2023-03-14 14:15:00 +01:00 |
|
Antoine Marie
|
1b0eaf2fba
|
add SRG in input
|
2023-03-14 14:13:33 +01:00 |
|
|
|
a1b4abf10a
|
fix bug in BSE2@GW
|
2023-03-13 10:10:40 +01:00 |
|
|
|
c130e3a352
|
fix bug in CCGW
|
2022-12-06 09:15:32 +01:00 |
|
|
|
bdbd201d6c
|
remove MP2F12
|
2022-12-01 09:42:23 +01:00 |
|
|
|
196e4c917a
|
introduce SRG regularizer in GF, GW, and GT and add option for reg MP2
|
2022-11-30 17:18:51 +01:00 |
|
|
|
733e2794ec
|
BeO
|
2022-11-29 16:01:02 +01:00 |
|
|
|
76a3b9cfff
|
SRG qsGW
|
2022-11-29 12:11:09 +01:00 |
|
|
|
2a46cc4617
|
remove old methods and options
|
2022-11-29 09:54:18 +01:00 |
|
|
|
d2082f55f8
|
implementation of BSE2@GW
|
2022-11-28 15:05:29 +01:00 |
|
|
|
5a561e0ed9
|
update eDFT module
|
2022-11-28 10:52:06 +01:00 |
|
|
|
68d95544ae
|
clean up QuAcK
|
2022-11-08 15:38:46 +01:00 |
|
|
|
b5499435ae
|
numgrid install problem
|
2022-10-20 16:20:59 +02:00 |
|
|
|
37030fe797
|
CCGW
|
2022-10-13 21:20:37 +02:00 |
|
|
|
f9497363b2
|
CCGW
|
2022-09-29 16:01:02 +02:00 |
|
|
|
96621bd038
|
adding routines for MBPT vs CC
|
2022-09-28 16:09:09 +02:00 |
|
|
|
69bab74d81
|
EE-EOM-CCD
|
2022-09-27 16:43:24 +02:00 |
|
|
|
1f2f6634bb
|
DIP- and DEA-EOM-CCD
|
2022-09-27 14:07:31 +02:00 |
|
|
|
68008e5738
|
working on ppBSE@GT
|
2022-09-09 21:48:50 +02:00 |
|
|
|
93564f350d
|
ppBSE@G0W0
|
2022-08-17 14:32:14 +02:00 |
|
|
|
20264ca56c
|
fix bug in iterative dynamic correction
|
2022-08-15 09:49:57 +02:00 |
|
|
|
f8880b24e1
|
qsUGT still not working
|
2022-02-25 11:33:13 +01:00 |
|
|
|
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 |
|
|
|
0b4abc2d91
|
fix merge
|
2022-02-15 20:15:21 +01:00 |
|
Pierre-Francois Loos
|
1dea272863
|
commit before enzo pull
|
2022-02-15 20:14:01 +01:00 |
|
|
|
ab27723b51
|
UG0T0
|
2022-02-15 14:08:11 +01:00 |
|
|
|
86f501cb78
|
ppURPA
|
2022-02-15 13:51:18 +01:00 |
|
|
|
d4c50fa39e
|
print_UG0T0.f90
|
2022-02-08 13:45:13 +01:00 |
|
|
|
2325131fb0
|
UG0T0
|
2022-02-07 10:46:43 +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 |
|
|
|
eca248d34d
|
remove print
|
2022-01-31 13:41:07 +01:00 |
|
|
|
f7718c8ab1
|
clean linear response and static BSE2 kernel
|
2022-01-31 13:19:42 +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 |
|
|
|
0196fc3a4e
|
fix bug in UHF
|
2022-01-17 15:12:45 +01:00 |
|
Pierre-Francois Loos
|
16431bcd33
|
ufG0W0
|
2022-01-17 08:02:11 +01:00 |
|
|
|
96e4f15aeb
|
B part of dBSE@GT
|
2022-01-12 09:17:39 +01:00 |
|
|
|
fc0f9bb5f0
|
dynamic BSE@GT
|
2022-01-11 15:23:43 +01:00 |
|
|
|
d790d95c4d
|
fix bugs in print in UKS
|
2022-01-08 13:59:45 +01:00 |
|
|
|
41d160d1d6
|
fix sign in GM@GT
|
2022-01-07 15:14:00 +01:00 |
|
|
|
909777c458
|
rename routine in HF
|
2022-01-07 09:56:30 +01:00 |
|
|
|
0cdf014817
|
fix bug GM@GT
|
2022-01-07 09:37:11 +01:00 |
|
|
|
16066f96d8
|
rename routines in eDFT
|
2022-01-07 09:13:38 +01:00 |
|
|
|
c21864c34c
|
regularized self-energy in qsGW and evGW
|
2022-01-06 22:02:10 +01:00 |
|
|
|
3d4ef5bece
|
fix bug in GF
|
2022-01-06 21:41:12 +01:00 |
|
|
|
e1f67c94d4
|
GM in GT
|
2022-01-06 13:48:15 +01:00 |
|
|
|
310f4ab132
|
problem print HOMO/LUMO
|
2022-01-06 10:23:48 +01:00 |
|
|
|
3ecf94bbc9
|
debugging BSE@GT
|
2022-01-05 12:46:59 +01:00 |
|
|
|
f6270a0ba5
|
CID and CISD
|
2022-01-04 11:39:33 +01:00 |
|
|
|
3cf1159cf0
|
unrestricted boolean in QuAcK
|
2022-01-02 17:14:10 +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 |
|
|
|
02f7a03385
|
regularized GF2
|
2021-12-17 13:36:26 +01:00 |
|
|
|
203ce9541c
|
regularized GW
|
2021-12-17 11:41:40 +01:00 |
|
|
|
d24b729fc3
|
regularized GW
|
2021-12-16 15:19:44 +01:00 |
|
|
|
50d22777e9
|
regularized MP2
|
2021-12-16 14:25:09 +01:00 |
|
|
|
e006fb5a01
|
regularized MP2
|
2021-12-16 14:24:02 +01:00 |
|
