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1be31c72f4
|
fix for real bug in AOtoMO transform for unrestricted case
|
2023-10-25 10:38:29 +02:00 |
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|
|
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 |
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|
83e5c9b07c
|
fix bug in UG0W0
|
2023-10-23 21:36:07 +02:00 |
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|
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be16946f90
|
eta is internal parameter in plots
|
2023-10-04 08:41:54 +02:00 |
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665f494dd5
|
fix QP graph everywhere
|
2023-10-02 21:45:02 +02:00 |
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cf3b2cba58
|
fix QP graph in GW
|
2023-10-02 21:37:25 +02:00 |
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76db32142b
|
more clean up
|
2023-09-07 22:28:47 +02:00 |
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a3bff66372
|
change update of GF2 denominator
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2023-09-07 15:37:19 +02:00 |
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c8c95ff439
|
modify lin vs qp solutions
|
2023-09-07 14:01:58 +02:00 |
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4e057b71f5
|
print ROHF
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2023-09-06 12:22:53 +02:00 |
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00049621ff
|
fix bug in ROHF
|
2023-09-06 09:50:29 +02:00 |
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99cbd0e95d
|
ROHF not yet debugged
|
2023-09-05 17:23:40 +02:00 |
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c046bc277c
|
more clean up in QP root search
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2023-08-24 12:14:07 +02:00 |
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7b30127e21
|
fix plot mistake
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2023-08-24 11:57:19 +02:00 |
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e19e870805
|
fix root search in GTpp and plot routine
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2023-08-24 11:46:45 +02:00 |
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|
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7efca56054
|
plotting routines
|
2023-08-24 00:02:23 +02:00 |
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b96f11ad2d
|
fix bug in sc eh T-matrix modules
|
2023-08-23 16:04:00 +02:00 |
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f631f1711b
|
modify print in GTeh
|
2023-08-22 22:30:11 +02:00 |
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9e65d4a090
|
cleaning prints and fix bug in regularization
|
2023-08-01 21:32:57 +02:00 |
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|
|
0dfa3b0071
|
clean up in RPA
|
2023-07-31 16:01:12 +02:00 |
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|
|
29f3312cfc
|
remove useless routines
|
2023-07-31 14:47:09 +02:00 |
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|
|
e449be4d18
|
unrestricted GTpp methods
|
2023-07-30 22:21:23 +02:00 |
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|
|
2d61eaa29f
|
clean up UGW
|
2023-07-30 22:01:44 +02:00 |
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|
|
6c4c526995
|
cleanup QuAcK main module
|
2023-07-29 09:24:55 +02:00 |
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|
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68e6f02ae2
|
clean print excitations
|
2023-07-28 14:35:14 +02:00 |
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|
|
6b56acf66b
|
updating Z in QP roots
|
2023-07-27 21:23:40 +02:00 |
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|
|
4fec6e88f5
|
clean up GTpp
|
2023-07-27 19:17:20 +02:00 |
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|
|
ee0cb0fd6a
|
fix root search
|
2023-07-27 17:43:18 +02:00 |
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|
|
044058ac66
|
root search for GTeh
|
2023-07-27 16:43:15 +02:00 |
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|
|
0a212628c3
|
fix memory leaks in ppBSE
|
2023-07-27 10:11:35 +02:00 |
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|
|
91c6e7db40
|
ppBSE2@GF2
|
2023-07-25 10:46:56 +02:00 |
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|
|
bd6fdf87f1
|
remove ERI_AO in GW GT
|
2023-07-23 23:10:57 +02:00 |
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|
|
4de7d1882d
|
fix bug in HF diis
|
2023-07-23 22:03:42 +02:00 |
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|
|
eb59072a2c
|
cleanup
|
2023-07-23 18:03:15 +02:00 |
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|
ed08450661
|
RPA module
|
2023-07-23 11:16:42 +02:00 |
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|
|
d91f343713
|
fix bug in CI module
|
2023-07-23 10:40:39 +02:00 |
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|
3a18f3e28a
|
rename UAC routines
|
2023-07-22 19:41:45 +02:00 |
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|
|
09e04f3f53
|
bug in qsGW
|
2023-07-22 11:49:06 +02:00 |
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|
|
b010c872fc
|
remove COHSEX completely
|
2023-07-21 22:54:53 +02:00 |
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|
|
34fb993302
|
clean up GTeh
|
2023-07-21 20:38:49 +02:00 |
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|
|
5660146de5
|
clean up GW and GT
|
2023-07-21 12:30:29 +02:00 |
|
|
|
1d9725546d
|
fix bug in ppBSE
|
2023-07-21 12:00:08 +02:00 |
|
|
|
d11bebafe1
|
fix bug in non-TDA dBSE@GW
|
2023-07-21 11:28:12 +02:00 |
|
|
|
6cc9802d00
|
include B term in phBSE2@GW
|
2023-07-21 11:18:00 +02:00 |
|
|
|
d7e059c330
|
remove useless routines in dBSE@GW
|
2023-07-21 10:47:36 +02:00 |
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|
|
d8678bfe4f
|
fix bug in dBSE@GW
|
2023-07-21 10:45:10 +02:00 |
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|
|
46ab457dc2
|
remove evDyn and cleanup dBSE@GW
|
2023-07-21 10:21:54 +02:00 |
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|
|
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 |
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|
|
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 |
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|
|
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 |
|
|
|
490dd13c0d
|
remove SOSEX
|
2023-07-04 10:37:54 +02:00 |
|
|
|
812721e5d9
|
rename GTpp routines
|
2023-07-04 10:32:47 +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 |
|
|
|
597c4a9885
|
getting rid of G0W and GW0
|
2022-11-30 16:41:43 +01:00 |
|
|
|
733e2794ec
|
BeO
|
2022-11-29 16:01:02 +01:00 |
|
|
|
0b56f97398
|
update DIIS in HF and qsGW
|
2022-11-29 14:47:51 +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 |
|
|
|
13ed518704
|
correct a few bugs in ppBSE
|
2022-08-17 16:53:59 +02:00 |
|
|
|
3acc640eee
|
excitation vectors for ppRPA and ppBSE
|
2022-08-17 15:52:13 +02:00 |
|
|
|
68672a74b9
|
adding option for ppBSE
|
2022-08-17 14:38:00 +02:00 |
|
|
|
93564f350d
|
ppBSE@G0W0
|
2022-08-17 14:32:14 +02:00 |
|
|
|
715c97a1e3
|
guess read implementation
|
2022-08-16 15:59:15 +02:00 |
|
|
|
20264ca56c
|
fix bug in iterative dynamic correction
|
2022-08-15 09:49:57 +02:00 |
|
