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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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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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ff5b9e4e09
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clean up basis sets
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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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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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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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a5bd9c218b
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ninja
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2020-10-13 13:44:24 +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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3a6142a70b
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bug fix in sf-BSE-dyn
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2020-10-06 16:53:14 +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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27663d2146
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clean up
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2020-10-06 14:26:37 +02:00 |
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3433e3f99e
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sf-BSE
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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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563aff8286
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dipole UHF OK
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2020-10-04 12:40:44 +02:00 |
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5a3c224513
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dipole RHF OK
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2020-10-04 09:36:03 +02:00 |
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ac6b92d169
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S^2 for ground state OK
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2020-10-03 22:16:38 +02:00 |
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c15ea00351
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CIS(D) sligntly faster
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2020-10-02 13:42:21 +02:00 |
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69a0b5193d
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slow CIS(D) correction (in spinorbital basis)
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2020-10-01 23:05:23 +02:00 |
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ac66ae8ea2
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corrected bug in spin flip
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2020-09-30 15:02:48 +02:00 |
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680f4cb0e2
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debugging sf
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2020-09-30 09:59:18 +02:00 |
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2a498658b3
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major modification for makefiles
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2020-09-30 00:10:57 +02:00 |
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2ea01fd77e
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scaling N-centered
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2020-09-29 11:47:18 +02:00 |
|
Clotilde Marut
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9074a23700
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fix conflict
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2020-09-29 11:07:36 +02:00 |
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Clotilde Marut
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a96719d0c2
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scaling of N-centered
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2020-09-29 09:43:01 +02:00 |
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c6769b0f1c
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dipole and f OK
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2020-09-28 23:19:26 +02:00 |
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c78f891d3c
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dipole and f OK
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2020-09-28 22:58:58 +02:00 |
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28d85ed204
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unrestricted f
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2020-09-28 22:24:02 +02:00 |
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0e9edb30d2
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oscillator strength and dipole integrals
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2020-09-28 21:25:25 +02:00 |
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435d44391d
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clean up unrestricted code for one electron
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2020-09-25 15:05:06 +02:00 |
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875b53b7d0
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evUGW
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2020-09-24 22:50:56 +02:00 |
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a611ee7442
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spin flip
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2020-09-24 16:39:15 +02:00 |
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ff58cd17c6
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UCIS
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2020-09-24 14:39:37 +02:00 |
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8910ead99f
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big cleaning
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2020-09-24 11:56:06 +02:00 |
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08f3567d20
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sf-BSE
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2020-09-23 22:48:54 +02:00 |
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2b1b2096c4
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graph sol for UGW
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2020-09-23 14:23:40 +02:00 |
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ce10bbaf56
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URPA
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2020-09-23 09:46:44 +02:00 |
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2b7f31a340
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BSE and spin
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2020-09-22 23:46:33 +02:00 |
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b8bf488a9a
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spin conserved and spin flip
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2020-09-22 23:08:47 +02:00 |
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2a6f83dbf9
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UBSE
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2020-09-22 22:13:51 +02:00 |
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282cbcb517
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UG0W0 OK
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2020-09-22 15:32:26 +02:00 |
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1d3e156838
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UGW under progress
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2020-09-21 23:04:26 +02:00 |
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11949b84bc
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update UGW
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2020-09-21 16:54:38 +02:00 |
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26cec28a31
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UMP2
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2020-09-18 13:52:35 +02:00 |
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eb82dd2d67
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fix homo and lumo
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2020-09-15 11:18:24 +02:00 |
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2142a13bda
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update eDFT
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2020-09-15 10:40:51 +02:00 |
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Clotilde Marut
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65ca5214b6
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occnum
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2020-09-11 11:55:04 +02:00 |
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Clotilde Marut
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dbb560f77a
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fixed the allocate problem for occnum
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2020-08-04 12:30:52 +02:00 |
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Clotilde Marut
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a4870ed165
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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Clotilde Marut
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e068aab977
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added occupation numbers of orbitals no and no+1 in input and N-centered weights in read_options
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2020-08-01 11:45:17 +02:00 |
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Clotilde Marut
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9f34d27502
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fixed the wrong-spin removal/addition problem
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2020-07-26 17:56:25 +02:00 |
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Clotilde Marut
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d1c24948dd
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correction of EA sign and added Fundamental Gap in the print
|
2020-07-09 10:44:19 +02:00 |
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b82cbc5c87
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scan w
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2020-07-08 13:52:24 +02:00 |
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467fa5d08c
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fix correlation keywords
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2020-07-08 11:26:47 +02:00 |
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91a0120eee
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fix problem with individual energies
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2020-07-08 10:55:03 +02:00 |
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cd781a1e11
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HF works
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2020-07-06 21:27:28 +02:00 |
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1e428400c4
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scan w for cloclo
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2020-07-06 16:07:22 +02:00 |
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2c2f02d701
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clean up
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2020-07-06 15:42:21 +02:00 |
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Clotilde Marut
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372ccd2e4e
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still looking for some bug
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2020-07-05 19:04:08 +02:00 |
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f3e7222e49
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looking for a bug
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2020-07-04 14:32:06 +02:00 |
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Clotilde Marut
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22dda9af8b
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minor modifications
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2020-07-04 13:19:45 +02:00 |
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Clotilde Marut
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0d78b5195c
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exchange CC parameters modifications in read_options for all methods
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2020-07-03 11:00:49 +02:00 |
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Clotilde Marut
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e8d4938fe5
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more modifications in the final print for eDFT_UKS
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2020-07-02 22:15:29 +02:00 |
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Clotilde Marut
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c081a2664a
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starting modifying code for parameters of CC functional
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2020-07-02 15:40:30 +02:00 |
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Clotilde Marut
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1753f4190d
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clean up unrestricted
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2020-07-02 14:27:38 +02:00 |
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04d1d790f8
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starting working on fundamental gap with cloclo
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2020-06-23 15:59:19 +02:00 |
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936638cc17
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fix another mismatch in options
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2020-06-18 08:47:51 +02:00 |
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aab7acc4c0
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BSE add file
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2020-06-17 22:46:38 +02:00 |
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a61fd351f9
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fix option mismatch
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2020-06-17 22:10:08 +02:00 |
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6da5afae6d
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BSE2 iterative
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2020-06-17 14:32:37 +02:00 |
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9bde47178d
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BSE2
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2020-06-16 23:40:21 +02:00 |
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4569e15744
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new options
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2020-06-16 14:02:14 +02:00 |
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9a2244bd9b
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more clean up
|
2020-06-15 23:04:07 +02:00 |
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69e8bdd49c
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new options for dBSE
|
2020-06-14 21:20:01 +02:00 |
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ddd1e79643
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remove comments in ACFDT
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2020-06-14 20:51:02 +02:00 |
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f227247f42
|
evDyn
|
2020-06-14 15:09:33 +02:00 |
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f7e90a9f99
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spin in W
|
2020-06-14 13:04:16 +02:00 |
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84e01bfcb6
|
-w
|
2020-06-11 15:36:16 +02:00 |
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b6bbeb3f3b
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fix bug in BSE triplet
|
2020-06-09 21:24:37 +02:00 |
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fdaf483399
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fix bug
|
2020-06-06 21:34:39 +02:00 |
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d473dd79fa
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BSE2
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2020-06-06 08:48:04 +02:00 |
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769f4e9221
|
(1)
|
2020-06-05 22:34:32 +02:00 |
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