|
27181b85e4
|
adding ufGW to methods
|
2021-10-18 21:11:01 +02:00 |
|
|
58044a8a89
|
OK for ufGW
|
2021-10-18 14:14:46 +02:00 |
|
|
90a3570323
|
evGT
|
2021-10-17 23:04:22 +02:00 |
|
|
378bfd9356
|
RMOM
|
2021-05-19 15:11:44 +02:00 |
|
|
dd568d8806
|
evUGF2
|
2021-03-08 20:09:54 +01:00 |
|
|
72470287f7
|
UG0F2
|
2021-03-08 17:00:05 +01:00 |
|
|
2d826d0f1e
|
working on qsUGF2
|
2021-03-07 23:04:47 +01:00 |
|
|
ab7cf0401e
|
qsGF2
|
2021-03-05 22:34:48 +01:00 |
|
|
75ec2443c1
|
stability analysis
|
2021-03-03 11:37:46 +01:00 |
|
|
ede8862d67
|
fix bug in T matrix
|
2021-02-16 10:00:01 +01:00 |
|
|
144b5904cb
|
fix small bug
|
2021-02-15 21:44:24 +01:00 |
|
|
0f28af6d50
|
Vxc in GW
|
2021-02-15 17:27:06 +01:00 |
|
|
722d74ae17
|
fix KS
|
2021-02-14 22:24:52 +01:00 |
|
|
96e3dfe5e0
|
guess mix in eDFT
|
2021-01-31 23:24:25 +01:00 |
|
|
469475ef5f
|
DCD
|
2020-12-04 13:26:08 +01:00 |
|
|
5b4dd9982c
|
fix bug in pCC
|
2020-11-05 15:51:33 +01:00 |
|
|
fc4a062326
|
mix guess for UHF
|
2020-10-27 17:23:48 +01:00 |
|
|
b75798078b
|
qsUGW works
|
2020-10-21 12:58:37 +02:00 |
|
|
2e6662056c
|
working on qsUGW
|
2020-10-21 12:09:18 +02:00 |
|
|
a5cf80f709
|
FC for MP3
|
2020-10-19 13:57:56 +02:00 |
|
|
bad6a5a51f
|
merge eDFT in QuAcK
|
2020-10-14 09:44:03 +02:00 |
|
|
cb2f4bc24b
|
remove old dft grid
|
2020-10-14 09:27:42 +02:00 |
|
|
a5bd9c218b
|
ninja
|
2020-10-13 13:44:24 +02:00 |
|
|
9707f6829f
|
GoDuck qcaml
|
2020-10-12 13:06:41 +02:00 |
|
|
85fd543d1b
|
clean up pCCD
|
2020-10-08 17:19:48 +02:00 |
|
|
1abe13c86d
|
Done with UACFDT
|
2020-10-07 22:51:30 +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 |
|
|
563aff8286
|
dipole UHF OK
|
2020-10-04 12:40:44 +02:00 |
|
|
5a3c224513
|
dipole RHF OK
|
2020-10-04 09:36:03 +02:00 |
|
|
69a0b5193d
|
slow CIS(D) correction (in spinorbital basis)
|
2020-10-01 23:05:23 +02:00 |
|
|
ac66ae8ea2
|
corrected bug in spin flip
|
2020-09-30 15:02:48 +02:00 |
|
|
c78f891d3c
|
dipole and f OK
|
2020-09-28 22:58:58 +02:00 |
|
|
0e9edb30d2
|
oscillator strength and dipole integrals
|
2020-09-28 21:25:25 +02:00 |
|
|
435d44391d
|
clean up unrestricted code for one electron
|
2020-09-25 15:05:06 +02:00 |
|
|
875b53b7d0
|
evUGW
|
2020-09-24 22:50:56 +02:00 |
|
|
a611ee7442
|
spin flip
|
2020-09-24 16:39:15 +02:00 |
|
|
ce10bbaf56
|
URPA
|
2020-09-23 09:46:44 +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 |
|
|
11949b84bc
|
update UGW
|
2020-09-21 16:54:38 +02:00 |
|
|
26cec28a31
|
UMP2
|
2020-09-18 13:52:35 +02:00 |
|
|
2142a13bda
|
update eDFT
|
2020-09-15 10:40:51 +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 |
|
|
f7e90a9f99
|
spin in W
|
2020-06-14 13:04:16 +02:00 |
|
|
b6bbeb3f3b
|
fix bug in BSE triplet
|
2020-06-09 21:24:37 +02:00 |
|
|
769f4e9221
|
(1)
|
2020-06-05 22:34:32 +02:00 |
|
|
4b3bb88b84
|
clean up GF
|
2020-06-03 12:06:16 +02:00 |
|
|
96207d9c58
|
problem minus sign solved
|
2020-06-01 17:14:42 +02:00 |
|
|
13b170fc2f
|
star implementation of CISD
|
2020-04-20 12:28:19 +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 |
|
|
cfc910fb26
|
lr from Toto
|
2020-04-14 15:59:34 +02:00 |
|
|
2f835304f7
|
evGT
|
2020-04-13 14:19:14 +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 |
|
|
23e752f5d1
|
workin on numgrid
|
2020-03-25 09:48:58 +01:00 |
|
|
5ef788cbc9
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
|
|
a8d26d6e36
|
numgrid test
|
2020-03-23 17:26:12 +01:00 |
|
|
a13ab94a52
|
FC in pCCD
|
2020-03-22 22:22:47 +01:00 |
|
|
f43cf3f4e4
|
debug pCCD
|
2020-03-22 15:20:42 +01:00 |
|
|
eee1a1c6b4
|
CCD variants
|
2020-03-21 22:50:43 +01:00 |
|
|
a985f27142
|
BSE in ppRPA
|
2020-03-21 21:09:48 +01:00 |
|
|
941ab79dc1
|
numgrid
|
2020-03-21 16:31:39 +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 |
|
|
0be0d5d8c3
|
revive eDFT code
|
2020-03-14 23:00:44 +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 |
|
|
9e3c3f9c89
|
eta in linear response
|
2020-01-23 21:22:41 +01:00 |
|
|
76aa00962d
|
nS
|
2020-01-22 09:20:18 +01:00 |
|
|
22d83c824f
|
new files
|
2020-01-17 15:31:38 +01:00 |
|
|
847160ad09
|
basis
|
2020-01-17 13:57:03 +01:00 |
|
|
8dfd69db80
|
exchange kernel
|
2020-01-16 21:39:00 +01:00 |
|
|
c2ac210e4c
|
create BSE standalone routine
|
2020-01-14 21:27:34 +01:00 |
|
|
d84cff37b2
|
rename TDHF and co
|
2020-01-14 19:53:52 +01:00 |
|
|
51016fd5c1
|
clean up + AC
|
2020-01-14 14:44:01 +01:00 |
|
|
c6ec8f91e9
|
RPA and ACRPA
|
2020-01-13 23:08:03 +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 |
|
|
877f78f1a5
|
T-matrix in spinorbitals
|
2019-10-22 23:03:01 +02:00 |
|
|
8e07edaae0
|
G0T0 bug and clean up
|
2019-10-18 23:16:37 +02:00 |
|
|
6e3abd8927
|
starting G0T0
|
2019-10-16 18:14:47 +02:00 |
|
|
0c6f1ee7d5
|
ppRPA done
|
2019-10-15 23:13:00 +02:00 |
|
|
f8a9321cf0
|
pp-RPA starting to be OK
|
2019-10-15 17:56:27 +02:00 |
|
|
a5047e9b1a
|
T-matrix self-energy
|
2019-10-06 22:35:36 +02:00 |
|
|
923d1a8bd6
|
pp-RPA
|
2019-10-05 23:09:20 +02:00 |
|
|
8dbd12ecac
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
|
b7475c58cf
|
huckel guess
|
2019-09-20 22:28:01 +02:00 |
|
|
2feb62101d
|
GW correction
|
2019-07-09 23:09:32 +02:00 |
|
|
ba070b3484
|
GW correction
|
2019-07-09 17:25:21 +02:00 |
|
|
c477b848ac
|
basis correction
|
2019-07-09 16:17:10 +02:00 |
|
|
b18613c763
|
TDHF Ec
|
2019-05-23 09:53:23 +02:00 |
|
|
bfe2f78b66
|
add lib directory
|
2019-05-08 09:10:46 +02:00 |
|
|
bd44ad4ffb
|
correcting bug in read_integrals
|
2019-05-08 08:59:26 +02:00 |
|