|
|
f3f97a1daf
|
kappa in reg
|
2023-08-01 17:18:10 +02:00 |
|
|
|
f3f2135074
|
GT regularization
|
2023-08-01 17:15:44 +02:00 |
|
|
|
9b48d07f26
|
GTeh regularization
|
2023-08-01 17:00:03 +02:00 |
|
|
|
01d8e28ca2
|
fixing GW regularization
|
2023-08-01 16:30:41 +02:00 |
|
|
|
0dfa3b0071
|
clean up in RPA
|
2023-07-31 16:01:12 +02:00 |
|
|
|
29f3312cfc
|
remove useless routines
|
2023-07-31 14:47:09 +02:00 |
|
|
|
5620965a87
|
merge self-energy and Z in UGTpp
|
2023-07-31 09:23:43 +02:00 |
|
|
|
e409b30699
|
fix printing bug
|
2023-07-30 22:14:28 +02:00 |
|
|
|
2d61eaa29f
|
clean up UGW
|
2023-07-30 22:01:44 +02:00 |
|
|
|
76230b7990
|
cleanup read_methods
|
2023-07-29 09:28:22 +02:00 |
|
|
|
6c4c526995
|
cleanup QuAcK main module
|
2023-07-29 09:24:55 +02:00 |
|
|
|
54adecd2a5
|
more cleanup
|
2023-07-28 15:01:14 +02:00 |
|
|
|
49fedf3307
|
more cleanup
|
2023-07-28 15:00:17 +02:00 |
|
|
|
68e6f02ae2
|
clean print excitations
|
2023-07-28 14:35:14 +02:00 |
|
|
|
4576ee06c3
|
rename LR routines
|
2023-07-28 14:14:35 +02:00 |
|
|
|
9c7725a0d9
|
more UGW renaming
|
2023-07-27 22:07:02 +02:00 |
|
|
|
eee5f6bac8
|
rename UGW routines
|
2023-07-27 21:59:18 +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 |
|
|
|
ee0cb0fd6a
|
fix root search
|
2023-07-27 17:43:18 +02:00 |
|
|
|
044058ac66
|
root search for GTeh
|
2023-07-27 16:43:15 +02:00 |
|
|
|
866ed94153
|
add S2
|
2023-07-27 11:38:56 +02:00 |
|
|
|
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 |
|
|
|
91c6e7db40
|
ppBSE2@GF2
|
2023-07-25 10:46:56 +02:00 |
|
|
|
412e49f643
|
fix bug in ppBSE@GW
|
2023-07-24 22:40:00 +02:00 |
|
|
|
2ecc80a278
|
dynamic ppBSE@GW
|
2023-07-24 22:34:52 +02:00 |
|
|
|
b53f18fa79
|
ppBSE dynamic kernel B and D
|
2023-07-24 21:46:03 +02:00 |
|
|
|
c0da089370
|
ppBSE dynamic kernel B and D
|
2023-07-24 21:45:51 +02:00 |
|
|
|
d601d16dc5
|
ppBSE dynamic kernel C
|
2023-07-24 15:21:21 +02:00 |
|
|
|
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 |
|
|
|
7d0541778b
|
rename kernel routines
|
2023-07-20 15:54:24 +02:00 |
|
|
|
63ab549f6b
|
ppLR in GTpp and GW
|
2023-07-20 14:59:02 +02:00 |
|
|
|
11794c6625
|
ok with linear response
|
2023-07-20 12:37:54 +02:00 |
|
|
|
ba40c9bdb8
|
remove XBSE
|
2023-07-19 11:40:22 +02:00 |
|
|
|
ac0b9336df
|
clean up LR in GW mess
|
2023-07-19 11:03:55 +02:00 |
|
|
|
0b72047ab3
|
phLR in GTeh
|
2023-07-18 22:17:42 +02:00 |
|
|
|
e150460d22
|
missing files
|
2023-07-18 15:07:39 +02:00 |
|
|
|
7b06e8ea50
|
fix bug in dSigmaC
|
2023-07-18 15:07:07 +02:00 |
|
|
|
1b839647e3
|
remove COHSEX and modify phLR in GW routines
|
2023-07-18 15:00:16 +02:00 |
|
|
|
a2c38aa03b
|
remove COHSEX and modify phLR in GW routines
|
2023-07-18 14:59:18 +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 |
|
|
|
608a62dd6a
|
remove construction of matrices in ppRPA
|
2023-07-17 23:05:49 +02:00 |
|
|
|
91954dba8d
|
remove so GT routines
|
2023-07-17 22:31:28 +02:00 |
|
|
|
8c0a682aed
|
rename ACFDT routines
|
2023-07-17 15:17:25 +02:00 |
|
|
|
1f8dcf8db5
|
rename ACFDT routines
|
2023-07-17 15:17:02 +02:00 |
|
|
|
760e5ebb8d
|
clean up ppACFDT
|
2023-07-17 14:50:16 +02:00 |
|
|
|
af6a2038d6
|
fix bug in MP module
|
2023-07-17 14:24:49 +02:00 |
|
|
|
95807231fe
|
add MP module
|
2023-07-17 14:21:39 +02:00 |
|
|
|
a2ab1fa782
|
remove MP2F12
|
2023-07-17 14:09:29 +02:00 |
|
|
|
db1733088a
|
renaming in HF and MP variables
|
2023-07-17 13:51:52 +02:00 |
|
|
|
f7623c3ed6
|
remove read/write guess
|
2023-07-17 13:39:35 +02:00 |
|
|
|
62b9722256
|
remove read/write guess
|
2023-07-17 13:39:13 +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 |
|
|
|
69faf94a4f
|
renaming again
|
2023-07-12 22:56:20 +02:00 |
|
|
|
76bc19504d
|
rename LR matrices
|
2023-07-12 22:37:04 +02:00 |
|
|
|
75415d2427
|
remove ADC
|
2023-07-12 22:12:28 +02:00 |
|
|
|
d6eb90df47
|
moving calculations of Z in Sig
|
2023-07-12 14:13:45 +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 |
|
|
|
b851d09c48
|
GF2 BSE2 rename
|
2023-07-04 12:07:38 +02:00 |
|
|
|
d704b367bc
|
rename more files
|
2023-07-04 11:56:00 +02:00 |
|
|
|
86ae96511b
|
rename GW routines
|
2023-07-04 10:51:03 +02:00 |
|
|
|
f90a679f0c
|
rename GW routines
|
2023-07-04 10:44:20 +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 |
|
|
|
4f3b3102d3
|
remove numgrid
|
2023-07-03 22:33:50 +02:00 |
|
|
|
5aff287039
|
remove eDFT
|
2023-07-03 14:41:46 +02:00 |
|
|
|
989e0b9bd8
|
remove qcaml for pyscf
|
2023-07-03 14:33:48 +02:00 |
|
|
|
af5d4f4226
|
fixing antoine
|
2023-07-02 16:21:14 +02:00 |
|
Antoine Marie
|
4334ce3ee6
|
missing files
|
2023-06-30 19:17:35 +02:00 |
|
Antoine Marie
|
86e9ee3dd6
|
change compiler to gfortran and read basis to be compatible with GoDuck.sh
|
2023-06-30 16:56:07 +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 |
|
|
|
3bab883de1
|
missing file
|
2023-06-29 18:56:01 +02:00 |
|
|
|
f5d6971e1f
|
experimental files
|
2023-06-29 18:54:00 +02:00 |
|
Antoine Marie
|
552005f910
|
dgemm instead of matmul for nVV matrix multiplication in sort_ppRPA.f90
|
2023-06-14 16:53:16 +02:00 |
|
Antoine Marie
|
3941db73e3
|
fix conflict, nuclear energy fixed in previous commit
|
2023-04-20 17:03:23 +02:00 |
|
Antoine Marie
|
c74579254d
|
save file before pull
|
2023-04-20 17:00:34 +02:00 |
|
|
|
fe8768470d
|
remove in QuAcK
|
2023-04-12 22:30:28 +02:00 |
|
|
|
0746f2110a
|
corrected
|
2023-04-12 22:30:06 +02:00 |
|
|
|
f998fb3a13
|
remove self-screening correction
|
2023-04-12 22:29:10 +02:00 |
|
|
|
6515773839
|
bug in ufGW and ufG0W0
|
2023-04-12 21:41:30 +02:00 |
|
Antoine Marie
|
78cefb5759
|
fix conflicts
|
2023-03-14 14:15:00 +01:00 |
|
Antoine Marie
|
535b6e2aa2
|
modif in utils
|
2023-03-14 14:12:43 +01:00 |
|
Antoine Marie
|
7598446ed8
|
openMP for GW bis
|
2023-03-14 14:12:19 +01:00 |
|
Antoine Marie
|
3a80069009
|
openMP for GW
|
2023-03-14 14:11:54 +01:00 |
|
Antoine Marie
|
01b0a4d823
|
add SRG files
|
2023-03-14 14:11:01 +01:00 |
|
Antoine Marie
|
616d6747e6
|
matrix multiplication for the AOtoMO transformation
|
2023-03-14 14:09:07 +01:00 |
|
|
|
c797967170
|
optimize memory in diagonalizations
|
2023-03-13 10:14:26 +01:00 |
|
|
|
a1b4abf10a
|
fix bug in BSE2@GW
|
2023-03-13 10:10:40 +01:00 |
|
|
|
ab6a8c7357
|
fix reg in MP2
|
2023-01-12 10:20:12 +01:00 |
|
|
|
e41097e8c2
|
reversing loops in HF
|
2022-12-10 09:03:28 +01:00 |
|
|
|
b450829846
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2022-12-08 15:07:03 +01:00 |
|
|
|
8c1dcd96e1
|
change ordering of some loop to increase speed of qsGW
|
2022-12-08 15:06:18 +01:00 |
|
|
|
c130e3a352
|
fix bug in CCGW
|
2022-12-06 09:15:32 +01:00 |
|
|
|
ab2857b377
|
warning for FCI NYI
|
2022-12-01 09:45:30 +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 |
|
|
|
61b9b9472c
|
getting rid of G0W and GW0
|
2022-11-30 16:41:19 +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 |
|
|
|
16fe319ef3
|
remove obselete routines
|
2022-11-29 09:35:50 +01:00 |
|
|
|
99aa500483
|
missing files for BSE2@GW
|
2022-11-28 15:21:05 +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 |
|
|
|
f8880b24e1
|
qsUGT still not working
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2022-02-25 11:33:13 +01:00 |
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9f2bb3ba7d
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qsUGT
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2022-02-25 09:40:39 +01:00 |
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cb0054c441
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changed cutoff in ufG0W0
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2022-02-18 16:29:17 +01:00 |
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4ab817e39d
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evUGT working
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2022-02-17 08:51:35 +01:00 |
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31e9911797
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evUGT not working yet
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2022-02-16 22:24:43 +01:00 |
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a878fc6e3b
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UG0T0
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2022-02-16 21:27:35 +01:00 |
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907bb2aa78
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evUGT
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2022-02-16 13:29:22 +01:00 |
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0b4abc2d91
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fix merge
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2022-02-15 20:15:21 +01:00 |
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Pierre-Francois Loos
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1dea272863
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commit before enzo pull
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2022-02-15 20:14:01 +01:00 |
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ab27723b51
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UG0T0
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2022-02-15 14:08:11 +01:00 |
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86f501cb78
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ppURPA
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2022-02-15 13:51:18 +01:00 |
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d4c50fa39e
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print_UG0T0.f90
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2022-02-08 13:45:13 +01:00 |
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d922666173
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UG0T0
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2022-02-08 11:57:15 +01:00 |
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15a04fd253
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merge with Clotilde
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2022-02-07 10:48:46 +01:00 |
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036c8bda26
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merge with Clotilde
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2022-02-07 10:48:22 +01:00 |
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Clotilde Marut
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7c092f6f6a
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Merge branch 'master' of github.com:pfloos/quack
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2022-02-07 10:47:34 +01:00 |
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Clotilde Marut
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8c7b8213fc
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add CC-B88
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2022-02-07 10:47:15 +01:00 |
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60e12c091a
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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2022-02-07 10:47:03 +01:00 |
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2325131fb0
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UG0T0
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2022-02-07 10:46:43 +01:00 |
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Clotilde Marut
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82fd7c5fb4
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merge with T2
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2022-02-07 10:45:18 +01:00 |
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Clotilde Marut
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5b436558ed
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CC-B88 kappa in DD and many other things
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2022-02-07 10:40:50 +01:00 |
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21c1ceb975
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fix ACFDT for Tmatrix
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2022-02-03 10:05:58 +01:00 |
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03f41ef20c
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level shift and proper guess
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2022-02-02 15:06:51 +01:00 |
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a1e81ab7e5
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clean BSE2
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2022-02-01 11:42:31 +01:00 |
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eca248d34d
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remove print
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2022-01-31 13:41:07 +01:00 |
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f7718c8ab1
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clean linear response and static BSE2 kernel
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2022-01-31 13:19:42 +01:00 |
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23e520cea9
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ppURPA cleaner
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2022-01-29 13:51:06 +01:00 |
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0924ce1b3d
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clean ppURPA
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2022-01-29 11:47:35 +01:00 |
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df5345e570
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spinorbital BSE@G0T0
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2022-01-26 13:05:16 +01:00 |
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Pierre-Francois Loos
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0f7cde9766
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fix bug in eDFT rcond not initialized
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2022-01-24 10:29:27 +01:00 |
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2fa1010fd9
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fix bug linGF
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2022-01-17 15:15:27 +01:00 |
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0196fc3a4e
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fix bug in UHF
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2022-01-17 15:12:45 +01:00 |
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Pierre-Francois Loos
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16431bcd33
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ufG0W0
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2022-01-17 08:02:11 +01:00 |
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23c7dfdf08
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B part of dBSE@GT
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2022-01-12 09:18:35 +01:00 |
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