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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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dc2f8b054c
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fix bug in individual energies for VWN
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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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20281b2c8d
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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494204113b
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new version of SOSEX (need serious debugging)
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2021-10-22 21:10:31 +02:00 |
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c4ac7f69e6
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safer but slower orthogonalization in pp-RPA
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2021-10-21 22:40:20 +02:00 |
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7fd40afee5
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ufBSE
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2021-10-19 18:07:44 +02:00 |
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22aeccb222
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TDA in pp-RPA and GT
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2021-10-18 22:05:26 +02:00 |
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6f11f0909f
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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
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adding Z in ufGW
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2021-10-18 15:05:01 +02:00 |
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58044a8a89
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OK for ufGW
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2021-10-18 14:14:46 +02:00 |
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90a3570323
|
evGT
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2021-10-17 23:04:22 +02:00 |
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e66405fa6d
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making Hubbard works
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2021-10-15 19:30:00 +02:00 |
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b24950b706
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bug in UG0F2
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2021-10-08 15:18:21 +02:00 |
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19c8e44739
|
fix bug in UG0F2 and evUGF2
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2021-10-04 16:41:09 +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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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
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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 |
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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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da8c1c691e
|
B3LYP works
|
2021-02-14 21:54:10 +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 |
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5dd286aa43
|
PBE exchange
|
2021-02-11 22:32:48 +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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