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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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|
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 |
|
|
|
272e47ed27
|
UVWN3 for Gaussian B3LYP
|
2021-02-25 10:55:08 +01:00 |
|
|
|
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 |
|
|
|
0f28af6d50
|
Vxc in GW
|
2021-02-15 17:27:06 +01:00 |
|
|
|
de4927aad4
|
hybrids
|
2021-02-14 22:52:17 +01:00 |
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|
|
da8c1c691e
|
B3LYP works
|
2021-02-14 21:54:10 +01:00 |
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|
692962fac2
|
fix bug
|
2021-02-13 22:48:32 +01:00 |
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|
|
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 |
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|
|
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 |
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|
|
96e3dfe5e0
|
guess mix in eDFT
|
2021-01-31 23:24:25 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
