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05acc90332
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working on structure eDFT code
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2021-02-13 23:09:52 +01:00 |
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0271024041
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fix bug
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2021-02-13 22:49:15 +01:00 |
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692962fac2
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fix bug
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2021-02-13 22:48:32 +01:00 |
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337e801ecd
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LYP done
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2021-02-13 22:31:46 +01:00 |
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e505d6d1a2
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potential for LYP done
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2021-02-13 16:06:38 +01:00 |
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d2b3d338a2
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working on LYP potential
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2021-02-12 22:34:20 +01:00 |
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44dfbef766
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OK with GGA exchange functionals
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2021-02-12 16:47:40 +01:00 |
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a97b1881b7
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OK for PBE and G96 exchange
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2021-02-12 10:41:01 +01:00 |
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5dd286aa43
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PBE exchange
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2021-02-11 22:32:48 +01:00 |
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96e3dfe5e0
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guess mix in eDFT
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2021-01-31 23:24:25 +01:00 |
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e1bb48eac8
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fix eDFT for fractional spin
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2021-01-26 21:28:05 +01:00 |
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724284fe0c
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FB
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2021-01-05 16:29:25 +01:00 |
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e793ceaeca
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BCCD start
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2021-01-05 15:51:52 +01:00 |
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e0a28f71bd
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print qsUGW
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2020-12-10 09:19:58 +01:00 |
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469475ef5f
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DCD
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2020-12-04 13:26:08 +01:00 |
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5b4dd9982c
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fix bug in pCC
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2020-11-05 15:51:33 +01:00 |
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fedc3a5d23
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removing GM correlation energy in qsGW
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2020-11-04 15:25:53 +01:00 |
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64f02d427a
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debug GM correlation energy
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2020-11-04 14:49:45 +01:00 |
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f44ab1eadb
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debug GM correlation energy
|
2020-11-04 14:47:45 +01:00 |
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6061f1b507
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clean up print GW
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2020-11-03 22:07:16 +01:00 |
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5df03b58ac
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bug fix in qsUGW
|
2020-11-03 21:47:57 +01:00 |
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fc4a062326
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mix guess for UHF
|
2020-10-27 17:23:48 +01:00 |
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89cb52a306
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clean print in HF
|
2020-10-27 12:32:05 +01:00 |
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ff5b9e4e09
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clean up basis sets
|
2020-10-26 14:52:11 +01:00 |
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e26c052a17
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print qsUGW
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2020-10-21 20:53:36 +02:00 |
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d6723f332d
|
qsUGW works
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2020-10-21 12:59:02 +02:00 |
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b75798078b
|
qsUGW works
|
2020-10-21 12:58:37 +02:00 |
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78927741d7
|
Merge branch 'master' of github.com:pfloos/quack
|
2020-10-21 12:09:27 +02:00 |
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2e6662056c
|
working on qsUGW
|
2020-10-21 12:09:18 +02:00 |
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b29fbce29d
|
Synchronized with QCaml
|
2020-10-19 18:43:08 +02:00 |
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efaf67b649
|
FC for CCD
|
2020-10-19 14:20:35 +02:00 |
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a5cf80f709
|
FC for MP3
|
2020-10-19 13:57:56 +02:00 |
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bf7cc8dada
|
clean up
|
2020-10-14 23:31:14 +02:00 |
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|
5cb83a6bbb
|
Mac+Linux automatic selection
|
2020-10-14 17:20:57 +02:00 |
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|
546ccd7833
|
Fix
|
2020-10-14 17:15:07 +02:00 |
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|
|
24bd5c0de9
|
Error message fixed
|
2020-10-14 17:13:13 +02:00 |
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|
3d4383d2b3
|
Linux
|
2020-10-14 17:09:07 +02:00 |
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|
|
7af5a35157
|
bug in makefile debug
|
2020-10-14 16:02:09 +02:00 |
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|
|
96254cd22d
|
remove examples dir
|
2020-10-14 15:07:35 +02:00 |
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|
|
bad6a5a51f
|
merge eDFT in QuAcK
|
2020-10-14 09:44:03 +02:00 |
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|
cb2f4bc24b
|
remove old dft grid
|
2020-10-14 09:27:42 +02:00 |
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|
60c55aa94a
|
dfac
|
2020-10-14 08:41:01 +02:00 |
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|
a65817ce3f
|
fix make_ninja
|
2020-10-14 08:31:37 +02:00 |
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|
5b62486bf7
|
fix ninja
|
2020-10-14 08:22:48 +02:00 |
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1b93413299
|
dfac
|
2020-10-13 21:22:56 +02:00 |
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7562686ea3
|
mol
|
2020-10-13 21:10:49 +02:00 |
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|
92ba237c47
|
rm xcinfo
|
2020-10-13 20:59:41 +02:00 |
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a415a301d4
|
int directory
|
2020-10-13 20:59:03 +02:00 |
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e05ac0a1e8
|
makefile
|
2020-10-13 13:49:04 +02:00 |
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|
77fde3560c
|
makefile
|
2020-10-13 13:47:13 +02:00 |
|
