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1be31c72f4
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fix for real bug in AOtoMO transform for unrestricted case
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2023-10-25 10:38:29 +02:00 |
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5d0441e850
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fix bug in qsUGW and evUGW
|
2023-10-25 00:05:17 +02:00 |
|
Pierre-Francois Loos
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1084fcebea
|
fix bug... maybe
|
2023-10-24 17:03:41 +02:00 |
|
Pierre-Francois Loos
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95a3715a3f
|
fix UHF
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2023-10-24 14:39:02 +02:00 |
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83e5c9b07c
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fix bug in UG0W0
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2023-10-23 21:36:07 +02:00 |
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120377f611
|
new LR convention in SRG-qsGW
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2023-10-04 16:07:29 +02:00 |
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be16946f90
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eta is internal parameter in plots
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2023-10-04 08:41:54 +02:00 |
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28e8b5c2cc
|
remove ROpCCD
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2023-10-02 21:54:10 +02:00 |
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665f494dd5
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fix QP graph everywhere
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2023-10-02 21:45:02 +02:00 |
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354afba786
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fix QP graph everywhere
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2023-10-02 21:41:37 +02:00 |
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cf3b2cba58
|
fix QP graph in GW
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2023-10-02 21:37:25 +02:00 |
|
Pierre-Francois Loos
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9252fdd14c
|
typo phBSE dynamic B block
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2023-09-14 14:37:37 +02:00 |
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76db32142b
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more clean up
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2023-09-07 22:28:47 +02:00 |
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a3bff66372
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change update of GF2 denominator
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2023-09-07 15:37:19 +02:00 |
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40c36b1af3
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fix print in QP search
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2023-09-07 14:15:31 +02:00 |
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c8c95ff439
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modify lin vs qp solutions
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2023-09-07 14:01:58 +02:00 |
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4eaf01c81a
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fix typo in ROHF print
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2023-09-06 13:23:25 +02:00 |
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a18dfa5545
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OK with ROHF
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2023-09-06 13:19:49 +02:00 |
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66913f9a37
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OK with ROHF
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2023-09-06 13:16:44 +02:00 |
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4e057b71f5
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print ROHF
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2023-09-06 12:22:53 +02:00 |
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07208d9b68
|
remove pCCDso
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2023-09-06 11:19:01 +02:00 |
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00049621ff
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fix bug in ROHF
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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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9f7a9f5c21
|
fix plot mistake
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2023-08-24 11:18:12 +02:00 |
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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 |
|
Antoine Marie
|
c4a01b8a12
|
switch back compiler
|
2023-08-21 10:57:17 +02:00 |
|
Antoine Marie
|
ddb24ecf99
|
fixing openmp bugs and some warning
|
2023-08-21 10:54:33 +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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e02624c646
|
regularization in GF2
|
2023-08-01 17:38:35 +02:00 |
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f3f97a1daf
|
kappa in reg
|
2023-08-01 17:18:10 +02:00 |
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f3f2135074
|
GT regularization
|
2023-08-01 17:15:44 +02:00 |
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9b48d07f26
|
GTeh regularization
|
2023-08-01 17:00:03 +02:00 |
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01d8e28ca2
|
fixing GW regularization
|
2023-08-01 16:30:41 +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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5620965a87
|
merge self-energy and Z in UGTpp
|
2023-07-31 09:23:43 +02:00 |
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e409b30699
|
fix printing bug
|
2023-07-30 22:14:28 +02:00 |
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|
2d61eaa29f
|
clean up UGW
|
2023-07-30 22:01:44 +02:00 |
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76230b7990
|
cleanup read_methods
|
2023-07-29 09:28:22 +02:00 |
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6c4c526995
|
cleanup QuAcK main module
|
2023-07-29 09:24:55 +02:00 |
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|
|
54adecd2a5
|
more cleanup
|
2023-07-28 15:01:14 +02:00 |
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49fedf3307
|
more cleanup
|
2023-07-28 15:00:17 +02:00 |
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68e6f02ae2
|
clean print excitations
|
2023-07-28 14:35:14 +02:00 |
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4576ee06c3
|
rename LR routines
|
2023-07-28 14:14:35 +02:00 |
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9c7725a0d9
|
more UGW renaming
|
2023-07-27 22:07:02 +02:00 |
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eee5f6bac8
|
rename UGW routines
|
2023-07-27 21:59:18 +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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|
866ed94153
|
add S2
|
2023-07-27 11:38:56 +02:00 |
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|
|
d738e335ba
|
clean up
|
2023-07-27 11:38:38 +02:00 |
|
|
|
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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|
|
412e49f643
|
fix bug in ppBSE@GW
|
2023-07-24 22:40:00 +02:00 |
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|
|
2ecc80a278
|
dynamic ppBSE@GW
|
2023-07-24 22:34:52 +02:00 |
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|
b53f18fa79
|
ppBSE dynamic kernel B and D
|
2023-07-24 21:46:03 +02:00 |
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c0da089370
|
ppBSE dynamic kernel B and D
|
2023-07-24 21:45:51 +02:00 |
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|
|
d601d16dc5
|
ppBSE dynamic kernel C
|
2023-07-24 15:21:21 +02:00 |
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|
|
f0dda32d67
|
ppBSE kernel
|
2023-07-24 15:01:54 +02:00 |
|
|
|
991e975f86
|
ppBSE@GF2 static kernels
|
2023-07-24 13:57:56 +02:00 |
|
|
|
2aa079ceb0
|
ppBSE@GF2 B block
|
2023-07-24 13:38:18 +02:00 |
|
|
|
4bb6dd20c5
|
ppBSE@GF2 C and D blocks
|
2023-07-24 13:02:24 +02:00 |
|
|
|
bd6fdf87f1
|
remove ERI_AO in GW GT
|
2023-07-23 23:10:57 +02:00 |
|
|
|
53ac297aa0
|
rename n_diis in max_diis in read_options
|
2023-07-23 22:05:38 +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 |
|
|
|
f515261c88
|
GT and GW modules
|
2023-07-23 17:41:44 +02:00 |
|
|
|
aa1d3c90bc
|
module GF
|
2023-07-23 11:58:18 +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 |
|
|
|
f5f34d9668
|
CI module
|
2023-07-23 10:29:24 +02:00 |
|
|
|
75f4839725
|
create CC module
|
2023-07-22 22:19:46 +02:00 |
|
|
|
b5ccfb734a
|
remove Vxc and SigX and rename routines in UGT
|
2023-07-22 21:40:19 +02:00 |
|
|
|
1ea1d49a4e
|
rename UGF routines
|
2023-07-22 21:02:59 +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 |
|
|
|
c476b258ff
|
rename ULR routines
|
2023-07-21 13:04:29 +02:00 |
|
|
|
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 |
|
|
|
d8678bfe4f
|
fix bug in dBSE@GW
|
2023-07-21 10:45:10 +02:00 |
|
|
|
46ab457dc2
|
remove evDyn and cleanup dBSE@GW
|
2023-07-21 10:21:54 +02:00 |
|
|
|
b53a1505be
|
remove useless routines in utils
|
2023-07-20 22:17:47 +02:00 |
|
|
|
e6d68ea534
|
remove static_screening
|
2023-07-20 22:09:12 +02:00 |
|
|
|
752edf29bf
|
cleanup LR
|
2023-07-20 22:01:11 +02:00 |
|
|
|
6df119aaba
|
move exchange
|
2023-07-20 21:54:31 +02:00 |
|
|
|
4e7cb25352
|
move exchange
|
2023-07-20 21:54:09 +02:00 |
|
|
|
5f0fad74d4
|
remove QP_roots
|
2023-07-20 21:51:58 +02:00 |
|
|
|
600eb557b2
|
remove plot_GW
|
2023-07-20 21:50:41 +02:00 |
|
|
|
3103f786d6
|
fix bug
|
2023-07-20 16:03:09 +02:00 |
|
