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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
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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
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2021-03-04 15:09:56 +01:00 |
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3d1da67d33
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fix bug
|
2021-03-04 15:07:39 +01:00 |
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6daf1dd5ab
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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
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stability analysis
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2021-03-03 11:37:46 +01:00 |
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1a33dde2ab
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remove libxc
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2021-03-01 15:03:44 +01:00 |
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7c1304af91
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UPBE
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2021-03-01 15:01:47 +01:00 |
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5f55c1af4d
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fixing up qsGW Ec
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2021-03-01 14:55:29 +01:00 |
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a7594c270a
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UPBE
|
2021-02-26 09:55:10 +01:00 |
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a594e0fa7c
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PW92
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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
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UVWN3 for Gaussian B3LYP
|
2021-02-25 10:55:08 +01:00 |
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ede8862d67
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fix bug in T matrix
|
2021-02-16 10:00:01 +01:00 |
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6e82622670
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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
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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
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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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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 |
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469475ef5f
|
DCD
|
2020-12-04 13:26:08 +01:00 |
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5b4dd9982c
|
fix bug in pCC
|
2020-11-05 15:51:33 +01:00 |
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fedc3a5d23
|
removing GM correlation energy in qsGW
|
2020-11-04 15:25:53 +01:00 |
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64f02d427a
|
debug GM correlation energy
|
2020-11-04 14:49:45 +01:00 |
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f44ab1eadb
|
debug GM correlation energy
|
2020-11-04 14:47:45 +01:00 |
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6061f1b507
|
clean up print GW
|
2020-11-03 22:07:16 +01:00 |
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|
5df03b58ac
|
bug fix in qsUGW
|
2020-11-03 21:47:57 +01:00 |
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fc4a062326
|
mix guess for UHF
|
2020-10-27 17:23:48 +01:00 |
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89cb52a306
|
clean print in HF
|
2020-10-27 12:32:05 +01:00 |
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|
ff5b9e4e09
|
clean up basis sets
|
2020-10-26 14:52:11 +01:00 |
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|
e26c052a17
|
print qsUGW
|
2020-10-21 20:53:36 +02:00 |
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d6723f332d
|
qsUGW works
|
2020-10-21 12:59:02 +02:00 |
|
