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|
44dfbef766
|
OK with GGA exchange functionals
|
2021-02-12 16:47:40 +01:00 |
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|
|
5dd286aa43
|
PBE exchange
|
2021-02-11 22:32:48 +01:00 |
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|
|
96e3dfe5e0
|
guess mix in eDFT
|
2021-01-31 23:24:25 +01:00 |
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|
|
e1bb48eac8
|
fix eDFT for fractional spin
|
2021-01-26 21:28:05 +01:00 |
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|
|
e0a28f71bd
|
print qsUGW
|
2020-12-10 09:19:58 +01:00 |
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|
|
469475ef5f
|
DCD
|
2020-12-04 13:26:08 +01:00 |
|
|
|
f44ab1eadb
|
debug GM correlation energy
|
2020-11-04 14:47:45 +01:00 |
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|
|
5df03b58ac
|
bug fix in qsUGW
|
2020-11-03 21:47:57 +01:00 |
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|
fc4a062326
|
mix guess for UHF
|
2020-10-27 17:23:48 +01:00 |
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|
ff5b9e4e09
|
clean up basis sets
|
2020-10-26 14:52:11 +01:00 |
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|
e26c052a17
|
print qsUGW
|
2020-10-21 20:53:36 +02:00 |
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|
b75798078b
|
qsUGW works
|
2020-10-21 12:58:37 +02:00 |
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|
2e6662056c
|
working on qsUGW
|
2020-10-21 12:09:18 +02:00 |
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|
a5cf80f709
|
FC for MP3
|
2020-10-19 13:57:56 +02:00 |
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|
85fd543d1b
|
clean up pCCD
|
2020-10-08 17:19:48 +02:00 |
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|
1abe13c86d
|
Done with UACFDT
|
2020-10-07 22:51:30 +02:00 |
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|
efbe27068e
|
unrestricted ACFDT
|
2020-10-07 18:26:24 +02:00 |
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|
|
3a6142a70b
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:53:14 +02:00 |
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|
3433e3f99e
|
sf-BSE
|
2020-10-06 14:24:54 +02:00 |
|
|
|
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
|
2020-10-05 16:58:19 +02:00 |
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|
|
ac6b92d169
|
S^2 for ground state OK
|
2020-10-03 22:16:38 +02:00 |
|
|
|
c15ea00351
|
CIS(D) sligntly faster
|
2020-10-02 13:42:21 +02:00 |
|
|
|
680f4cb0e2
|
debugging sf
|
2020-09-30 09:59:18 +02:00 |
|
|
|
2a498658b3
|
major modification for makefiles
|
2020-09-30 00:10:57 +02:00 |
|
|
|
c6769b0f1c
|
dipole and f OK
|
2020-09-28 23:19:26 +02:00 |
|
|
|
c78f891d3c
|
dipole and f OK
|
2020-09-28 22:58:58 +02:00 |
|
|
|
28d85ed204
|
unrestricted f
|
2020-09-28 22:24:02 +02:00 |
|
|
|
0e9edb30d2
|
oscillator strength and dipole integrals
|
2020-09-28 21:25:25 +02:00 |
|
|
|
875b53b7d0
|
evUGW
|
2020-09-24 22:50:56 +02:00 |
|
|
|
a611ee7442
|
spin flip
|
2020-09-24 16:39:15 +02:00 |
|
|
|
ff58cd17c6
|
UCIS
|
2020-09-24 14:39:37 +02:00 |
|
|
|
8910ead99f
|
big cleaning
|
2020-09-24 11:56:06 +02:00 |
|
|
|
08f3567d20
|
sf-BSE
|
2020-09-23 22:48:54 +02:00 |
|
|
|
2b1b2096c4
|
graph sol for UGW
|
2020-09-23 14:23:40 +02:00 |
|
|
|
2b7f31a340
|
BSE and spin
|
2020-09-22 23:46:33 +02:00 |
|
|
|
b8bf488a9a
|
spin conserved and spin flip
|
2020-09-22 23:08:47 +02:00 |
|
|
|
2a6f83dbf9
|
UBSE
|
2020-09-22 22:13:51 +02:00 |
|
|
|
282cbcb517
|
UG0W0 OK
|
2020-09-22 15:32:26 +02:00 |
|
|
|
26cec28a31
|
UMP2
|
2020-09-18 13:52:35 +02:00 |
|
|
|
91a0120eee
|
fix problem with individual energies
|
2020-07-08 10:55:03 +02:00 |
|
|
|
936638cc17
|
fix another mismatch in options
|
2020-06-18 08:47:51 +02:00 |
|
|
|
aab7acc4c0
|
BSE add file
|
2020-06-17 22:46:38 +02:00 |
|
|
|
a61fd351f9
|
fix option mismatch
|
2020-06-17 22:10:08 +02:00 |
|
|
|
9bde47178d
|
BSE2
|
2020-06-16 23:40:21 +02:00 |
|
|
|
4569e15744
|
new options
|
2020-06-16 14:02:14 +02:00 |
|
|
|
9a2244bd9b
|
more clean up
|
2020-06-15 23:04:07 +02:00 |
|
|
|
69e8bdd49c
|
new options for dBSE
|
2020-06-14 21:20:01 +02:00 |
|
|
|
ddd1e79643
|
remove comments in ACFDT
|
2020-06-14 20:51:02 +02:00 |
|
|
|
f7e90a9f99
|
spin in W
|
2020-06-14 13:04:16 +02:00 |
|
