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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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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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a5bd9c218b
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ninja
|
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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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
|
2020-10-06 15:24:24 +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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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
|
2020-10-04 09:36:03 +02:00 |
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ac6b92d169
|
S^2 for ground state OK
|
2020-10-03 22:16:38 +02:00 |
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69a0b5193d
|
slow CIS(D) correction (in spinorbital basis)
|
2020-10-01 23:05:23 +02:00 |
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ac66ae8ea2
|
corrected bug in spin flip
|
2020-09-30 15:02:48 +02:00 |
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680f4cb0e2
|
debugging sf
|
2020-09-30 09:59:18 +02:00 |
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c78f891d3c
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dipole and f OK
|
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
|
oscillator strength and dipole integrals
|
2020-09-28 21:25:25 +02:00 |
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435d44391d
|
clean up unrestricted code for one electron
|
2020-09-25 15:05:06 +02:00 |
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875b53b7d0
|
evUGW
|
2020-09-24 22:50:56 +02:00 |
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a611ee7442
|
spin flip
|
2020-09-24 16:39:15 +02:00 |
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ff58cd17c6
|
UCIS
|
2020-09-24 14:39:37 +02:00 |
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8910ead99f
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big cleaning
|
2020-09-24 11:56:06 +02:00 |
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2b1b2096c4
|
graph sol for UGW
|
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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11949b84bc
|
update UGW
|
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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a61fd351f9
|
fix option mismatch
|
2020-06-17 22:10:08 +02:00 |
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9bde47178d
|
BSE2
|
2020-06-16 23:40:21 +02:00 |
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fdaf483399
|
fix bug
|
2020-06-06 21:34:39 +02:00 |
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d473dd79fa
|
BSE2
|
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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|
986caedeac
|
clean dBSE code
|
2020-06-04 22:40:14 +02:00 |
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|
e4ce9dd9ba
|
stop
|
2020-06-03 12:46:26 +02:00 |
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8fd57515cc
|
bug fix evGF2
|
2020-06-03 12:24:38 +02:00 |
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|
4b3bb88b84
|
clean up GF
|
2020-06-03 12:06:16 +02:00 |
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|
29294ef5a4
|
BSE almost done
|
2020-06-01 22:01:21 +02:00 |
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b72a23fc98
|
BSE2
|
2020-06-01 17:30:02 +02:00 |
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|
96207d9c58
|
problem minus sign solved
|
2020-06-01 17:14:42 +02:00 |
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a02bebdd88
|
iterative dynamic correction for BSE
|
2020-05-21 16:13:52 +02:00 |
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0c6153de3f
|
beyond TDA for dynamic BSE
|
2020-05-20 16:46:07 +02:00 |
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|
61832f1259
|
GW gap warning and antiresonnant term
|
2020-05-15 13:08:07 +02:00 |
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|
431eab634d
|
saving eDFT
|
2020-05-05 16:45:10 +02:00 |
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