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246f4dea48
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add G0W0
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2021-03-27 15:04:18 +01:00 |
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114ac2d1d1
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debug qsGW and qsGF
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2021-03-27 15:03:54 +01:00 |
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210314bcd0
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fix bug in print qsUGF2
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2021-03-25 16:01:06 +01:00 |
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372a1a3b0e
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dipole in UKS
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2021-03-25 11:05:56 +01:00 |
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ed2992bc85
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clean up qsGW print
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2021-03-23 22:35:46 +01:00 |
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d01e7c248c
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debug qsGF2/qsUGF2
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2021-03-23 19:50:46 +01:00 |
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b5a28cca0d
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EcGM
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2021-03-15 15:43:51 +01:00 |
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dd568d8806
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evUGF2
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2021-03-08 20:09:54 +01:00 |
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72470287f7
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UG0F2
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2021-03-08 17:00:05 +01:00 |
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2d826d0f1e
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working on qsUGF2
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2021-03-07 23:04:47 +01:00 |
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29ed74cba0
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qsUGF2
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2021-03-07 22:44:37 +01:00 |
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533e88e8fa
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qsUGF2
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2021-03-07 22:19:42 +01:00 |
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3ced7a8846
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GF move
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2021-03-07 17:17:18 +01:00 |
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7fd5abe76f
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clean up GM again
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2021-03-06 23:08:43 +01:00 |
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96fa82931d
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GF2 clean up
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2021-03-06 15:27:35 +01:00 |
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ab7cf0401e
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qsGF2
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2021-03-05 22:34:48 +01:00 |
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cecaf03c57
|
static screening
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2021-03-05 17:29:52 +01:00 |
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013fff95b6
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fix bug RPAx
|
2021-03-04 15:09:56 +01:00 |
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3d1da67d33
|
fix bug
|
2021-03-04 15:07:39 +01:00 |
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6daf1dd5ab
|
fix bug
|
2021-03-04 15:07:01 +01:00 |
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eeadbf5c55
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fix bug
|
2021-03-04 15:06:16 +01:00 |
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75ec2443c1
|
stability analysis
|
2021-03-03 11:37:46 +01:00 |
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1a33dde2ab
|
remove libxc
|
2021-03-01 15:03:44 +01:00 |
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7c1304af91
|
UPBE
|
2021-03-01 15:01:47 +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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a594e0fa7c
|
PW92
|
2021-02-25 15:02:35 +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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ba7a2349af
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fix QP graph
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2021-02-15 22:15:30 +01:00 |
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a2155a4ae6
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T-matrix with KS starting point
|
2021-02-15 22:00:19 +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 |
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722d74ae17
|
fix KS
|
2021-02-14 22:24:52 +01:00 |
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da8c1c691e
|
B3LYP works
|
2021-02-14 21:54:10 +01:00 |
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05acc90332
|
working on structure eDFT code
|
2021-02-13 23:09:52 +01:00 |
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0271024041
|
fix bug
|
2021-02-13 22:49:15 +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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d2b3d338a2
|
working on LYP potential
|
2021-02-12 22:34:20 +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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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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724284fe0c
|
FB
|
2021-01-05 16:29:25 +01:00 |
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