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a7594c270a
|
UPBE
|
2021-02-26 09:55:10 +01:00 |
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|
272e47ed27
|
UVWN3 for Gaussian B3LYP
|
2021-02-25 10:55:08 +01:00 |
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|
144b5904cb
|
fix small bug
|
2021-02-15 21:44:24 +01:00 |
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|
0f28af6d50
|
Vxc in GW
|
2021-02-15 17:27:06 +01:00 |
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|
692962fac2
|
fix bug
|
2021-02-13 22:48:32 +01:00 |
|
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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 |
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|
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 |
|
|
|
efbe27068e
|
unrestricted ACFDT
|
2020-10-07 18:26:24 +02:00 |
|
|
|
3a6142a70b
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:53:14 +02:00 |
|
|
|
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 |
|
|
|
3d2ca7529f
|
spin flip for CIS and TDHF almost done
|
2020-10-05 16:58:19 +02:00 |
|
|
|
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 |
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|
|
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 |
|
|
|
84e01bfcb6
|
-w
|
2020-06-11 15:36:16 +02:00 |
|
|
|
b6bbeb3f3b
|
fix bug in BSE triplet
|
2020-06-09 21:24:37 +02:00 |
|
|
|
4b3bb88b84
|
clean up GF
|
2020-06-03 12:06:16 +02:00 |
|
|
|
29294ef5a4
|
BSE almost done
|
2020-06-01 22:01:21 +02:00 |
|
|
|
a02bebdd88
|
iterative dynamic correction for BSE
|
2020-05-21 16:13:52 +02:00 |
|
|
|
0c6153de3f
|
beyond TDA for dynamic BSE
|
2020-05-20 16:46:07 +02:00 |
|
|
|
431eab634d
|
saving eDFT
|
2020-05-05 16:45:10 +02:00 |
|
|
|
54a938a909
|
switch to eDFT
|
2020-04-26 16:07:45 +02:00 |
|
|
|
01e9f785c2
|
dynamic screening in BSE
|
2020-04-23 23:13:15 +02:00 |
|
|
|
a2c2eb32b5
|
dynamic correction
|
2020-04-22 00:39:52 +02:00 |
|
|
|
2b0244e010
|
RS in GW
|
2020-04-16 17:02:01 +02:00 |
|
|
|
a0b8383971
|
correct bug in evGW
|
2020-04-15 09:34:41 +02:00 |
|
|
|
8433bf9281
|
bug print
|
2020-04-13 22:56:49 +02:00 |
|
|
|
57003acb75
|
faster orthogonalization in ppRPA
|
2020-04-13 20:13:38 +02:00 |
|
|
|
b96ea676fd
|
b4 removing soG0T0
|
2020-04-13 11:33:48 +02:00 |
|
|
|
4983c8c16b
|
core in CC
|
2020-03-26 16:57:46 +01:00 |
|
|
|
5ef788cbc9
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
|
|
|
6a0bf1f8ce
|
DIIS in CCD
|
2020-03-22 23:01:36 +01:00 |
|
|
|
941ab79dc1
|
numgrid
|
2020-03-21 16:31:39 +01:00 |
|
|
|
97d5958add
|
GF clean up
|
2020-03-19 10:59:20 +01:00 |
|
|
|
5f75ec478b
|
GF clean up
|
2020-03-19 10:33:56 +01:00 |
|
|
|
bcbeba2a7c
|
GF clean up
|
2020-03-19 10:21:18 +01:00 |
|
|
|
d0020765fc
|
moved Cx in parameters
|
2020-03-18 16:06:29 +01:00 |
|
|
|
f8bdfb1ceb
|
R and U density matrices
|
2020-03-15 14:33:53 +01:00 |
|
|
|
0be0d5d8c3
|
revive eDFT code
|
2020-03-14 23:00:44 +01:00 |
|
|
|
24a6cfab90
|
moar clean up
|
2020-03-13 09:18:18 +01:00 |
|
|
|
fc73914faa
|
graphical GW
|
2020-03-12 15:04:16 +01:00 |
|
|
|
63e6be3b2c
|
BSE clean up
|
2020-03-11 16:41:20 +01:00 |
|
|
|
08d97376f2
|
ppRPA orlando orthogonalization
|
2020-03-07 08:58:50 +01:00 |
|
|
|
b09cff2ff7
|
QP solutions
|
2020-02-12 12:25:24 +01:00 |
|
|
|
9e3c3f9c89
|
eta in linear response
|
2020-01-23 21:22:41 +01:00 |
|
|
|
76aa00962d
|
nS
|
2020-01-22 09:20:18 +01:00 |
|
|
|
31a159f47a
|
examples
|
2020-01-17 17:35:40 +01:00 |
|
|
|
1d9eb104a6
|
clean up
|
2020-01-17 13:45:02 +01:00 |
|
|
|
e01a34d6ba
|
RPAx AC vs Tr
|
2020-01-16 23:13:47 +01:00 |
|
|
|
8dfd69db80
|
exchange kernel
|
2020-01-16 21:39:00 +01:00 |
|
|
|
4607acc649
|
clean up
|
2020-01-15 22:29:43 +01:00 |
|
|
|
4f37593b5e
|
bug fix
|
2020-01-15 09:52:37 +01:00 |
|
|
|
43a4ed34c2
|
looking for a bug
|
2020-01-14 22:56:20 +01:00 |
|
|
|
c2ac210e4c
|
create BSE standalone routine
|
2020-01-14 21:27:34 +01:00 |
|
|
|
3246143355
|
Ec AC
|
2020-01-08 10:17:19 +01:00 |
|
|
|
1acf76b156
|
remove ERI copy in qsGW
|
2019-10-30 10:31:05 +01:00 |
|
|
|
72abe8a4f6
|
bug
|
2019-10-28 16:34:09 +01:00 |
|
|
|
fb4251e419
|
COHSEX done and debugged
|
2019-10-24 08:07:31 +02:00 |
|
|
|
8e07edaae0
|
G0T0 bug and clean up
|
2019-10-18 23:16:37 +02:00 |
|
