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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
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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
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2020-11-03 21:47:57 +01:00 |
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fc4a062326
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mix guess for UHF
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2020-10-27 17:23:48 +01:00 |
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89cb52a306
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clean print in HF
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2020-10-27 12:32:05 +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
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qsUGW works
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2020-10-21 12:59:02 +02:00 |
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b75798078b
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qsUGW works
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2020-10-21 12:58:37 +02:00 |
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2e6662056c
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working on qsUGW
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2020-10-21 12:09:18 +02:00 |
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efaf67b649
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FC for CCD
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2020-10-19 14:20:35 +02:00 |
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a5cf80f709
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FC for MP3
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2020-10-19 13:57:56 +02:00 |
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bf7cc8dada
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clean up
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2020-10-14 23:31:14 +02:00 |
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5cb83a6bbb
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Mac+Linux automatic selection
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2020-10-14 17:20:57 +02:00 |
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546ccd7833
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Fix
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2020-10-14 17:15:07 +02:00 |
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24bd5c0de9
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Error message fixed
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2020-10-14 17:13:13 +02:00 |
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3d4383d2b3
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Linux
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2020-10-14 17:09:07 +02:00 |
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7af5a35157
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bug in makefile debug
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2020-10-14 16:02:09 +02:00 |
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96254cd22d
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remove examples dir
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2020-10-14 15:07:35 +02:00 |
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bad6a5a51f
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merge eDFT in QuAcK
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2020-10-14 09:44:03 +02:00 |
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cb2f4bc24b
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remove old dft grid
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2020-10-14 09:27:42 +02:00 |
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60c55aa94a
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dfac
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2020-10-14 08:41:01 +02:00 |
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a65817ce3f
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fix make_ninja
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2020-10-14 08:31:37 +02:00 |
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5b62486bf7
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fix ninja
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2020-10-14 08:22:48 +02:00 |
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1b93413299
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dfac
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2020-10-13 21:22:56 +02:00 |
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92ba237c47
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rm xcinfo
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2020-10-13 20:59:41 +02:00 |
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a415a301d4
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int directory
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2020-10-13 20:59:03 +02:00 |
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e05ac0a1e8
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makefile
|
2020-10-13 13:49:04 +02:00 |
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77fde3560c
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makefile
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2020-10-13 13:47:13 +02:00 |
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a5bd9c218b
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ninja
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2020-10-13 13:44:24 +02:00 |
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2b95251386
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install libxc
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2020-10-12 14:25:30 +02:00 |
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9707f6829f
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GoDuck qcaml
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2020-10-12 13:06:41 +02:00 |
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85fd543d1b
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clean up pCCD
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2020-10-08 17:19:48 +02:00 |
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1abe13c86d
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Done with UACFDT
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2020-10-07 22:51:30 +02:00 |
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efbe27068e
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unrestricted ACFDT
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2020-10-07 18:26:24 +02:00 |
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dbd15c2dae
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bug fix in sf-BSE-dyn
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2020-10-06 16:15:47 +02:00 |
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9212d69aa2
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fix bug for zero electrons
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2020-10-06 15:24:24 +02:00 |
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3433e3f99e
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sf-BSE
|
2020-10-06 14:24:54 +02:00 |
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73e6c58852
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S^2 spin flip almost OK
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2020-10-05 23:00:56 +02:00 |
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3d2ca7529f
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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75ece830a6
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clean up oscillator strength
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2020-10-04 14:22:38 +02:00 |
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8879a6c14e
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RPA -> LR
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2020-10-04 13:58:55 +02:00 |
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563aff8286
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dipole UHF OK
|
2020-10-04 12:40:44 +02:00 |
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