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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
|
remove old dft grid
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2020-10-14 09:27:42 +02:00 |
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a5bd9c218b
|
ninja
|
2020-10-13 13:44:24 +02:00 |
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9707f6829f
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GoDuck qcaml
|
2020-10-12 13:06:41 +02:00 |
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85fd543d1b
|
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
|
2020-10-07 22:51:30 +02:00 |
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3433e3f99e
|
sf-BSE
|
2020-10-06 14:24:54 +02:00 |
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73e6c58852
|
S^2 spin flip almost OK
|
2020-10-05 23:00:56 +02:00 |
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3d2ca7529f
|
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
|
dipole UHF OK
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2020-10-04 12:40:44 +02:00 |
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5a3c224513
|
dipole RHF OK
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2020-10-04 09:36:03 +02:00 |
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c15ea00351
|
CIS(D) sligntly faster
|
2020-10-02 13:42:21 +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
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corrected bug in spin flip
|
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
|
scaling N-centered
|
2020-09-29 11:47:18 +02:00 |
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c6769b0f1c
|
dipole and f OK
|
2020-09-28 23:19:26 +02:00 |
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c78f891d3c
|
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
|
big cleaning
|
2020-09-24 11:56:06 +02:00 |
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08f3567d20
|
sf-BSE
|
2020-09-23 22:48:54 +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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2b7f31a340
|
BSE and spin
|
2020-09-22 23:46:33 +02:00 |
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b8bf488a9a
|
spin conserved and spin flip
|
2020-09-22 23:08:47 +02:00 |
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8f5b1779de
|
UBSE
|
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
|
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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|
|
2142a13bda
|
update eDFT
|
2020-09-15 10:40:51 +02:00 |
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|
|
91a0120eee
|
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
|
BSE add file
|
2020-06-17 22:46:38 +02:00 |
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|
|
a61fd351f9
|
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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4569e15744
|
new options
|
2020-06-16 14:02:14 +02:00 |
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|
|
9a2244bd9b
|
more clean up
|
2020-06-15 23:04:07 +02:00 |
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|
|
69e8bdd49c
|
new options for dBSE
|
2020-06-14 21:20:01 +02:00 |
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|
|
ddd1e79643
|
remove comments in ACFDT
|
2020-06-14 20:51:02 +02:00 |
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|
|
f227247f42
|
evDyn
|
2020-06-14 15:09:33 +02:00 |
|
|
|
b823bbcac7
|
fix iteractive dynamical BSE
|
2020-06-14 13:18:56 +02:00 |
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|
f7e90a9f99
|
spin in W
|
2020-06-14 13:04:16 +02:00 |
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