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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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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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a5cf80f709
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FC for MP3
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2020-10-19 13:57:56 +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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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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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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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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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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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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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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26cec28a31
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UMP2
|
2020-09-18 13:52:35 +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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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
|
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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9bde47178d
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BSE2
|
2020-06-16 23:40:21 +02:00 |
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4569e15744
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new options
|
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
|
2020-06-14 20:51:02 +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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4b3bb88b84
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clean up GF
|
2020-06-03 12:06:16 +02:00 |
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29294ef5a4
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BSE almost done
|
2020-06-01 22:01:21 +02:00 |
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a02bebdd88
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iterative dynamic correction for BSE
|
2020-05-21 16:13:52 +02:00 |
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0c6153de3f
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beyond TDA for dynamic BSE
|
2020-05-20 16:46:07 +02:00 |
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431eab634d
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saving eDFT
|
2020-05-05 16:45:10 +02:00 |
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