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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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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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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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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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a5cf80f709
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FC for MP3
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2020-10-19 13:57:56 +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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a5bd9c218b
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ninja
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2020-10-13 13:44:24 +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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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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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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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
|
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 |
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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
|
unrestricted f
|
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
|
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
|
URPA
|
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
|
2020-09-22 23:08:47 +02:00 |
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8f5b1779de
|
UBSE
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2020-09-22 22:14:08 +02:00 |
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2a6f83dbf9
|
UBSE
|
2020-09-22 22:13:51 +02:00 |
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282cbcb517
|
UG0W0 OK
|
2020-09-22 15:32:26 +02:00 |
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1d3e156838
|
UGW under progress
|
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
|
UMP2
|
2020-09-18 13:52:35 +02:00 |
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2142a13bda
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update eDFT
|
2020-09-15 10:40:51 +02:00 |
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91a0120eee
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fix problem with individual energies
|
2020-07-08 10:55:03 +02:00 |
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936638cc17
|
fix another mismatch in options
|
2020-06-18 08:47:51 +02:00 |
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aab7acc4c0
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BSE add file
|
2020-06-17 22:46:38 +02:00 |
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a61fd351f9
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fix option mismatch
|
2020-06-17 22:10:08 +02:00 |
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6da5afae6d
|
BSE2 iterative
|
2020-06-17 14:32:37 +02:00 |
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