|
|
b24950b706
|
bug in UG0F2
|
2021-10-08 15:18:21 +02:00 |
|
|
|
19c8e44739
|
fix bug in UG0F2 and evUGF2
|
2021-10-04 16:41:09 +02:00 |
|
|
|
35f1ba916b
|
fix bug in evGT
|
2021-09-27 15:57:26 +02:00 |
|
|
|
ab45790280
|
correcting printing error in G0W0
|
2021-09-09 15:10:19 +02:00 |
|
|
|
3349b92e55
|
add G0T0
|
2021-07-06 11:57:13 +02:00 |
|
|
|
9eca749bce
|
qsGW
|
2021-06-25 10:19:42 +02:00 |
|
|
|
e77365c593
|
MOM
|
2021-05-19 15:15:31 +02:00 |
|
|
|
378bfd9356
|
RMOM
|
2021-05-19 15:11:44 +02:00 |
|
|
|
4cd96d2aa4
|
OK for RPA/RPAx/GW
|
2021-04-02 09:53:23 +02:00 |
|
|
|
78b0f7abb9
|
fix bug in URPAx
|
2021-04-01 22:54:23 +02:00 |
|
|
|
6d590f237f
|
fix bug in URPA
|
2021-04-01 22:04:23 +02:00 |
|
|
|
80c77efe47
|
qsGF print
|
2021-03-27 15:06:51 +01:00 |
|
|
|
246f4dea48
|
add G0W0
|
2021-03-27 15:04:18 +01:00 |
|
|
|
114ac2d1d1
|
debug qsGW and qsGF
|
2021-03-27 15:03:54 +01:00 |
|
|
|
210314bcd0
|
fix bug in print qsUGF2
|
2021-03-25 16:01:06 +01:00 |
|
|
|
372a1a3b0e
|
dipole in UKS
|
2021-03-25 11:05:56 +01:00 |
|
|
|
ed2992bc85
|
clean up qsGW print
|
2021-03-23 22:35:46 +01:00 |
|
|
|
d01e7c248c
|
debug qsGF2/qsUGF2
|
2021-03-23 19:50:46 +01:00 |
|
|
|
b5a28cca0d
|
EcGM
|
2021-03-15 15:43:51 +01:00 |
|
|
|
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 |
|
|
|
29ed74cba0
|
qsUGF2
|
2021-03-07 22:44:37 +01:00 |
|
|
|
533e88e8fa
|
qsUGF2
|
2021-03-07 22:19:42 +01:00 |
|
|
|
3ced7a8846
|
GF move
|
2021-03-07 17:17:18 +01:00 |
|
|
|
7fd5abe76f
|
clean up GM again
|
2021-03-06 23:08:43 +01:00 |
|
|
|
96fa82931d
|
GF2 clean up
|
2021-03-06 15:27:35 +01:00 |
|
|
|
ab7cf0401e
|
qsGF2
|
2021-03-05 22:34:48 +01:00 |
|
|
|
cecaf03c57
|
static screening
|
2021-03-05 17:29:52 +01:00 |
|
|
|
013fff95b6
|
fix bug RPAx
|
2021-03-04 15:09:56 +01:00 |
|
|
|
3d1da67d33
|
fix bug
|
2021-03-04 15:07:39 +01:00 |
|
|
|
6daf1dd5ab
|
fix bug
|
2021-03-04 15:07:01 +01:00 |
|
|
|
eeadbf5c55
|
fix bug
|
2021-03-04 15:06:16 +01:00 |
|
|
|
75ec2443c1
|
stability analysis
|
2021-03-03 11:37:46 +01:00 |
|
|
|
1a33dde2ab
|
remove libxc
|
2021-03-01 15:03:44 +01:00 |
|
|
|
7c1304af91
|
UPBE
|
2021-03-01 15:01:47 +01:00 |
|
|
|
5f55c1af4d
|
fixing up qsGW Ec
|
2021-03-01 14:55:29 +01:00 |
|
|
|
a7594c270a
|
UPBE
|
2021-02-26 09:55:10 +01:00 |
|
|
|
a594e0fa7c
|
PW92
|
2021-02-25 15:02:35 +01:00 |
|
|
|
622cf19331
|
potental PW92
|
2021-02-25 15:02:16 +01:00 |
|
|
|
272e47ed27
|
UVWN3 for Gaussian B3LYP
|
2021-02-25 10:55:08 +01:00 |
|
|
|
ede8862d67
|
fix bug in T matrix
|
2021-02-16 10:00:01 +01:00 |
|
|
|
6e82622670
|
make UKS easier
|
2021-02-15 22:31:41 +01:00 |
|
|
|
ba7a2349af
|
fix QP graph
|
2021-02-15 22:15:30 +01:00 |
|
|
|
a2155a4ae6
|
T-matrix with KS starting point
|
2021-02-15 22:00:19 +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 |
|
|
|
de4927aad4
|
hybrids
|
2021-02-14 22:52:17 +01:00 |
|
|
|
722d74ae17
|
fix KS
|
2021-02-14 22:24:52 +01:00 |
|
|
|
da8c1c691e
|
B3LYP works
|
2021-02-14 21:54:10 +01:00 |
|
|
|
05acc90332
|
working on structure eDFT code
|
2021-02-13 23:09:52 +01:00 |
|
|
|
0271024041
|
fix bug
|
2021-02-13 22:49:15 +01:00 |
|
|
|
692962fac2
|
fix bug
|
2021-02-13 22:48:32 +01:00 |
|
|
|
337e801ecd
|
LYP done
|
2021-02-13 22:31:46 +01:00 |
|
|
|
e505d6d1a2
|
potential for LYP done
|
2021-02-13 16:06:38 +01:00 |
|
|
|
d2b3d338a2
|
working on LYP potential
|
2021-02-12 22:34:20 +01:00 |
|
|
|
44dfbef766
|
OK with GGA exchange functionals
|
2021-02-12 16:47:40 +01:00 |
|
|
|
a97b1881b7
|
OK for PBE and G96 exchange
|
2021-02-12 10:41:01 +01:00 |
|
|
|
5dd286aa43
|
PBE exchange
|
2021-02-11 22:32:48 +01:00 |
|
|
|
96e3dfe5e0
|
guess mix in eDFT
|
2021-01-31 23:24:25 +01:00 |
|
|
|
e1bb48eac8
|
fix eDFT for fractional spin
|
2021-01-26 21:28:05 +01:00 |
|
|
|
724284fe0c
|
FB
|
2021-01-05 16:29:25 +01:00 |
|
|
|
e793ceaeca
|
BCCD start
|
2021-01-05 15:51:52 +01:00 |
|
|
|
e0a28f71bd
|
print qsUGW
|
2020-12-10 09:19:58 +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 |
|
|
|
fedc3a5d23
|
removing GM correlation energy in qsGW
|
2020-11-04 15:25:53 +01:00 |
|
|
|
64f02d427a
|
debug GM correlation energy
|
2020-11-04 14:49:45 +01:00 |
|
|
|
f44ab1eadb
|
debug GM correlation energy
|
2020-11-04 14:47:45 +01:00 |
|
|
|
6061f1b507
|
clean up print GW
|
2020-11-03 22:07:16 +01:00 |
|
|
|
5df03b58ac
|
bug fix in qsUGW
|
2020-11-03 21:47:57 +01:00 |
|
|
|
fc4a062326
|
mix guess for UHF
|
2020-10-27 17:23:48 +01:00 |
|
|
|
89cb52a306
|
clean print in HF
|
2020-10-27 12:32:05 +01:00 |
|
|
|
e26c052a17
|
print qsUGW
|
2020-10-21 20:53:36 +02:00 |
|
|
|
d6723f332d
|
qsUGW works
|
2020-10-21 12:59:02 +02:00 |
|
|
|
b75798078b
|
qsUGW works
|
2020-10-21 12:58:37 +02:00 |
|
|
|
2e6662056c
|
working on qsUGW
|
2020-10-21 12:09:18 +02:00 |
|
|
|
efaf67b649
|
FC for CCD
|
2020-10-19 14:20:35 +02:00 |
|
|
|
a5cf80f709
|
FC for MP3
|
2020-10-19 13:57:56 +02:00 |
|
|
|
bf7cc8dada
|
clean up
|
2020-10-14 23:31:14 +02:00 |
|
|
|
5cb83a6bbb
|
Mac+Linux automatic selection
|
2020-10-14 17:20:57 +02:00 |
|
|
|
546ccd7833
|
Fix
|
2020-10-14 17:15:07 +02:00 |
|
|
|
24bd5c0de9
|
Error message fixed
|
2020-10-14 17:13:13 +02:00 |
|
|
|
3d4383d2b3
|
Linux
|
2020-10-14 17:09:07 +02:00 |
|
|
|
7af5a35157
|
bug in makefile debug
|
2020-10-14 16:02:09 +02:00 |
|
|
|
96254cd22d
|
remove examples dir
|
2020-10-14 15:07:35 +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 |
|
|
|
60c55aa94a
|
dfac
|
2020-10-14 08:41:01 +02:00 |
|
|
|
a65817ce3f
|
fix make_ninja
|
2020-10-14 08:31:37 +02:00 |
|
|
|
5b62486bf7
|
fix ninja
|
2020-10-14 08:22:48 +02:00 |
|
|
|
1b93413299
|
dfac
|
2020-10-13 21:22:56 +02:00 |
|
|
|
92ba237c47
|
rm xcinfo
|
2020-10-13 20:59:41 +02:00 |
|
|
|
a415a301d4
|
int directory
|
2020-10-13 20:59:03 +02:00 |
|
|
|
e05ac0a1e8
|
makefile
|
2020-10-13 13:49:04 +02:00 |
|
|
|
77fde3560c
|
makefile
|
2020-10-13 13:47:13 +02:00 |
|
|
|
a5bd9c218b
|
ninja
|
2020-10-13 13:44:24 +02:00 |
|
|
|
2b95251386
|
install libxc
|
2020-10-12 14:25:30 +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 |
|
|
|
efbe27068e
|
unrestricted ACFDT
|
2020-10-07 18:26:24 +02:00 |
|
|
|
dbd15c2dae
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:15:47 +02:00 |
|
|
|
9212d69aa2
|
fix bug for zero electrons
|
2020-10-06 15:24:24 +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 |
|
|
|
75ece830a6
|
clean up oscillator strength
|
2020-10-04 14:22:38 +02:00 |
|
|
|
8879a6c14e
|
RPA -> LR
|
2020-10-04 13:58:55 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
680f4cb0e2
|
debugging sf
|
2020-09-30 09:59:18 +02:00 |
|
|
|
11f0ded287
|
UBSE dynamic OK for spin-conserving transitions
|
2020-09-30 00:13:47 +02:00 |
|
|
|
30cc8afea8
|
IntPak in tgz
|
2020-09-30 00:11:45 +02:00 |
|
|
|
2a498658b3
|
major modification for makefiles
|
2020-09-30 00:10:57 +02:00 |
|
|
|
2ea01fd77e
|
scaling N-centered
|
2020-09-29 11:47:18 +02:00 |
|
Clotilde Marut
|
9074a23700
|
fix conflict
|
2020-09-29 11:07:36 +02:00 |
|
Clotilde Marut
|
a96719d0c2
|
scaling of N-centered
|
2020-09-29 09:43:01 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
8f5b1779de
|
UBSE
|
2020-09-22 22:14:08 +02:00 |
|
|
|
2a6f83dbf9
|
UBSE
|
2020-09-22 22:13:51 +02:00 |
|
|
|
282cbcb517
|
UG0W0 OK
|
2020-09-22 15:32:26 +02:00 |
|
|
|
1d3e156838
|
UGW under progress
|
2020-09-21 23:04:26 +02:00 |
|
|
|
11949b84bc
|
update UGW
|
2020-09-21 16:54:38 +02:00 |
|
|
|
26cec28a31
|
UMP2
|
2020-09-18 13:52:35 +02:00 |
|
|
|
eb82dd2d67
|
fix homo and lumo
|
2020-09-15 11:18:24 +02:00 |
|
|
|
2142a13bda
|
update eDFT
|
2020-09-15 10:40:51 +02:00 |
|
Clotilde Marut
|
65ca5214b6
|
occnum
|
2020-09-11 11:55:04 +02:00 |
|
Clotilde Marut
|
dbb560f77a
|
fixed the allocate problem for occnum
|
2020-08-04 12:30:52 +02:00 |
|
Clotilde Marut
|
a4870ed165
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
Clotilde Marut
|
e068aab977
|
added occupation numbers of orbitals no and no+1 in input and N-centered weights in read_options
|
2020-08-01 11:45:17 +02:00 |
|
Clotilde Marut
|
9f34d27502
|
fixed the wrong-spin removal/addition problem
|
2020-07-26 17:56:25 +02:00 |
|
Clotilde Marut
|
d1c24948dd
|
correction of EA sign and added Fundamental Gap in the print
|
2020-07-09 10:44:19 +02:00 |
|
