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11703f2706
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fix bug in LZc
|
2021-12-07 09:44:27 +01:00 |
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bbe1c4b2ff
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fix N-centered
|
2021-12-06 15:27:39 +01:00 |
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Clotilde Marut
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c14f6c9aa1
|
CC modifs
|
2021-12-06 10:03:28 +01:00 |
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df0ee9e46f
|
OK with eDFT
|
2021-12-01 11:17:48 +01:00 |
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13185c8b64
|
individual energies are working
|
2021-12-01 10:54:51 +01:00 |
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1b6e7e9e0f
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looking for bug
|
2021-11-30 13:43:37 +01:00 |
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329209cf9c
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commit before removing restricted obselete routines
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2021-11-30 09:29:23 +01:00 |
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bd8e827c1c
|
individual energies seems to work
|
2021-11-29 23:33:35 +01:00 |
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b9cf1fe6d5
|
individual energies seems to work
|
2021-11-29 23:32:49 +01:00 |
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851ac5eb46
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removing aCC_w
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2021-11-29 13:21:45 +01:00 |
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ed05965399
|
commit b4 indiv energy
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2021-11-29 13:11:01 +01:00 |
|
Clotilde Marut
|
73f1ffaad3
|
CC functional
|
2021-11-25 17:45:48 +01:00 |
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aadf942f83
|
curvature corrected functional revisited
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2021-11-24 10:25:48 +01:00 |
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c379b80eac
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ACFDT for ppRPA
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2021-11-18 13:34:08 +01:00 |
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6f886a61a6
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crossed ring ACFDT
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2021-11-10 22:53:50 +01:00 |
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23d7d83091
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working on ACFDT for T-matrix
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2021-11-10 22:41:40 +01:00 |
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3dfc2c3526
|
crossed ring CC and RPA working
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2021-11-10 14:47:26 +01:00 |
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cec0fe9205
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working on RPA third channel
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2021-11-10 09:42:30 +01:00 |
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e13c9866fb
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fix bug in T matrix
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2021-11-08 16:45:29 +01:00 |
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388db3ca6e
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HF individual energy working
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2021-11-08 09:55:39 +01:00 |
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ac5955ab27
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fix print in CCSD
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2021-11-06 14:36:54 +01:00 |
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52c224416f
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fix problem with threshold
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2021-11-02 11:07:34 +01:00 |
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f95e0d4dfc
|
forgot initialization
|
2021-11-02 10:57:41 +01:00 |
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dc2f8b054c
|
fix bug in individual energies for VWN
|
2021-11-01 21:51:02 +01:00 |
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95ae0073ee
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properly included SOSEX (still probably bugged)
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2021-10-26 18:45:49 +02:00 |
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954a33d07f
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fix bug
|
2021-10-26 11:42:50 +02:00 |
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20281b2c8d
|
4-state eDFT
|
2021-10-25 12:20:25 +02:00 |
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494204113b
|
new version of SOSEX (need serious debugging)
|
2021-10-22 21:10:31 +02:00 |
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c4ac7f69e6
|
safer but slower orthogonalization in pp-RPA
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2021-10-21 22:40:20 +02:00 |
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7fd40afee5
|
ufBSE
|
2021-10-19 18:07:44 +02:00 |
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87d4c8ac9a
|
fixing bug in BSE@GT
|
2021-10-19 14:09:33 +02:00 |
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871e657d08
|
AC@BSE@GT
|
2021-10-18 23:12:43 +02:00 |
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22aeccb222
|
TDA in pp-RPA and GT
|
2021-10-18 22:05:26 +02:00 |
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6f11f0909f
|
clean up pp-RPA
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2021-10-18 21:41:03 +02:00 |
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27181b85e4
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adding ufGW to methods
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2021-10-18 21:11:01 +02:00 |
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75b35bf3dd
|
adding Z in ufGW
|
2021-10-18 15:05:01 +02:00 |
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58044a8a89
|
OK for ufGW
|
2021-10-18 14:14:46 +02:00 |
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90a3570323
|
evGT
|
2021-10-17 23:04:22 +02:00 |
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af73b5bfdb
|
saving debug
|
2021-10-17 08:47:51 +02:00 |
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0fa90ab2a9
|
OK for BSE@GT
|
2021-10-16 15:34:34 +02:00 |
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afdf87dc58
|
OK for Hubbard
|
2021-10-15 21:01:56 +02:00 |
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e66405fa6d
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making Hubbard works
|
2021-10-15 19:30:00 +02:00 |
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e6ae8b0001
|
adding Ncentered for correlation
|
2021-10-14 10:38:53 +02:00 |
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ba0e0c1731
|
ispinloop
|
2021-10-12 14:40:40 +02:00 |
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b24950b706
|
bug in UG0F2
|
2021-10-08 15:18:21 +02:00 |
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19c8e44739
|
fix bug in UG0F2 and evUGF2
|
2021-10-04 16:41:09 +02:00 |
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35f1ba916b
|
fix bug in evGT
|
2021-09-27 15:57:26 +02:00 |
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ab45790280
|
correcting printing error in G0W0
|
2021-09-09 15:10:19 +02:00 |
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9eca749bce
|
qsGW
|
2021-06-25 10:19:42 +02:00 |
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378bfd9356
|
RMOM
|
2021-05-19 15:11:44 +02:00 |
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5e6e95b887
|
update before antoine mess
|
2021-05-19 14:50:25 +02:00 |
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4cd96d2aa4
|
OK for RPA/RPAx/GW
|
2021-04-02 09:53:23 +02:00 |
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78b0f7abb9
|
fix bug in URPAx
|
2021-04-01 22:54:23 +02:00 |
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6d590f237f
|
fix bug in URPA
|
2021-04-01 22:04:23 +02:00 |
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114ac2d1d1
|
debug qsGW and qsGF
|
2021-03-27 15:03:54 +01:00 |
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210314bcd0
|
fix bug in print qsUGF2
|
2021-03-25 16:01:06 +01:00 |
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|
|
372a1a3b0e
|
dipole in UKS
|
2021-03-25 11:05:56 +01:00 |
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ed2992bc85
|
clean up qsGW print
|
2021-03-23 22:35:46 +01:00 |
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|
|
d01e7c248c
|
debug qsGF2/qsUGF2
|
2021-03-23 19:50:46 +01:00 |
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|
dd568d8806
|
evUGF2
|
2021-03-08 20:09:54 +01:00 |
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72470287f7
|
UG0F2
|
2021-03-08 17:00:05 +01:00 |
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2d826d0f1e
|
working on qsUGF2
|
2021-03-07 23:04:47 +01:00 |
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7fd5abe76f
|
clean up GM again
|
2021-03-06 23:08:43 +01:00 |
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ab7cf0401e
|
qsGF2
|
2021-03-05 22:34:48 +01:00 |
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|
cecaf03c57
|
static screening
|
2021-03-05 17:29:52 +01:00 |
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|
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75ec2443c1
|
stability analysis
|
2021-03-03 11:37:46 +01:00 |
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|
|
5f55c1af4d
|
fixing up qsGW Ec
|
2021-03-01 14:55:29 +01:00 |
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|
|
a7594c270a
|
UPBE
|
2021-02-26 09:55:10 +01:00 |
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|
622cf19331
|
potental PW92
|
2021-02-25 15:02:16 +01:00 |
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|
|
272e47ed27
|
UVWN3 for Gaussian B3LYP
|
2021-02-25 10:55:08 +01:00 |
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|
|
ede8862d67
|
fix bug in T matrix
|
2021-02-16 10:00:01 +01:00 |
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|
|
6e82622670
|
make UKS easier
|
2021-02-15 22:31:41 +01:00 |
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|
|
144b5904cb
|
fix small bug
|
2021-02-15 21:44:24 +01:00 |
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|
|
0f28af6d50
|
Vxc in GW
|
2021-02-15 17:27:06 +01:00 |
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|
|
de4927aad4
|
hybrids
|
2021-02-14 22:52:17 +01:00 |
|
|
|
da8c1c691e
|
B3LYP works
|
2021-02-14 21:54:10 +01:00 |
|
|
|
692962fac2
|
fix bug
|
2021-02-13 22:48:32 +01:00 |
|
|
|
337e801ecd
|
LYP done
|
2021-02-13 22:31:46 +01:00 |
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|
|
e505d6d1a2
|
potential for LYP done
|
2021-02-13 16:06:38 +01:00 |
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|
|
44dfbef766
|
OK with GGA exchange functionals
|
2021-02-12 16:47:40 +01:00 |
|
|
|
a97b1881b7
|
OK for PBE and G96 exchange
|
2021-02-12 10:41:01 +01:00 |
|
|
|
5dd286aa43
|
PBE exchange
|
2021-02-11 22:32:48 +01:00 |
|
|
|
96e3dfe5e0
|
guess mix in eDFT
|
2021-01-31 23:24:25 +01:00 |
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|
|
e1bb48eac8
|
fix eDFT for fractional spin
|
2021-01-26 21:28:05 +01:00 |
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|
e793ceaeca
|
BCCD start
|
2021-01-05 15:51:52 +01:00 |
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|
|
e0a28f71bd
|
print qsUGW
|
2020-12-10 09:19:58 +01:00 |
|
|
|
469475ef5f
|
DCD
|
2020-12-04 13:26:08 +01:00 |
|
|
|
5b4dd9982c
|
fix bug in pCC
|
2020-11-05 15:51:33 +01:00 |
|
|
|
fedc3a5d23
|
removing GM correlation energy in qsGW
|
2020-11-04 15:25:53 +01:00 |
|
|
|
64f02d427a
|
debug GM correlation energy
|
2020-11-04 14:49:45 +01:00 |
|
|
|
f44ab1eadb
|
debug GM correlation energy
|
2020-11-04 14:47:45 +01:00 |
|
|
|
6061f1b507
|
clean up print GW
|
2020-11-03 22:07:16 +01:00 |
|
|
|
5df03b58ac
|
bug fix in qsUGW
|
2020-11-03 21:47:57 +01:00 |
|
|
|
fc4a062326
|
mix guess for UHF
|
2020-10-27 17:23:48 +01:00 |
|
|
|
89cb52a306
|
clean print in HF
|
2020-10-27 12:32:05 +01:00 |
|
|
|
ff5b9e4e09
|
clean up basis sets
|
2020-10-26 14:52:11 +01:00 |
|
|
|
e26c052a17
|
print qsUGW
|
2020-10-21 20:53:36 +02:00 |
|
|
|
b75798078b
|
qsUGW works
|
2020-10-21 12:58:37 +02:00 |
|
|
|
2e6662056c
|
working on qsUGW
|
2020-10-21 12:09:18 +02:00 |
|
|
|
efaf67b649
|
FC for CCD
|
2020-10-19 14:20:35 +02:00 |
|
