|
|
5d5824ce14
|
ppURPA
|
2021-12-15 11:41:06 +01:00 |
|
|
|
3d3806da64
|
ppURPA
|
2021-12-13 14:28:05 +01:00 |
|
|
|
1dfee1e9fa
|
set Fermi energy to zero in pp
|
2021-12-13 11:40:16 +01:00 |
|
|
|
11703f2706
|
fix bug in LZc
|
2021-12-07 09:44:27 +01:00 |
|
|
|
bbe1c4b2ff
|
fix N-centered
|
2021-12-06 15:27:39 +01:00 |
|
Clotilde Marut
|
c14f6c9aa1
|
CC modifs
|
2021-12-06 10:03:28 +01:00 |
|
|
|
df0ee9e46f
|
OK with eDFT
|
2021-12-01 11:17:48 +01:00 |
|
|
|
13185c8b64
|
individual energies are working
|
2021-12-01 10:54:51 +01:00 |
|
|
|
1b6e7e9e0f
|
looking for bug
|
2021-11-30 13:43:37 +01:00 |
|
|
|
329209cf9c
|
commit before removing restricted obselete routines
|
2021-11-30 09:29:23 +01:00 |
|
|
|
bd8e827c1c
|
individual energies seems to work
|
2021-11-29 23:33:35 +01:00 |
|
|
|
b9cf1fe6d5
|
individual energies seems to work
|
2021-11-29 23:32:49 +01:00 |
|
|
|
851ac5eb46
|
removing aCC_w
|
2021-11-29 13:21:45 +01:00 |
|
|
|
ed05965399
|
commit b4 indiv energy
|
2021-11-29 13:11:01 +01:00 |
|
Clotilde Marut
|
73f1ffaad3
|
CC functional
|
2021-11-25 17:45:48 +01:00 |
|
|
|
aadf942f83
|
curvature corrected functional revisited
|
2021-11-24 10:25:48 +01:00 |
|
|
|
c379b80eac
|
ACFDT for ppRPA
|
2021-11-18 13:34:08 +01:00 |
|
|
|
6f886a61a6
|
crossed ring ACFDT
|
2021-11-10 22:53:50 +01:00 |
|
|
|
23d7d83091
|
working on ACFDT for T-matrix
|
2021-11-10 22:41:40 +01:00 |
|
|
|
3dfc2c3526
|
crossed ring CC and RPA working
|
2021-11-10 14:47:26 +01:00 |
|
|
|
cec0fe9205
|
working on RPA third channel
|
2021-11-10 09:42:30 +01:00 |
|
|
|
e13c9866fb
|
fix bug in T matrix
|
2021-11-08 16:45:29 +01:00 |
|
|
|
388db3ca6e
|
HF individual energy working
|
2021-11-08 09:55:39 +01:00 |
|
|
|
ac5955ab27
|
fix print in CCSD
|
2021-11-06 14:36:54 +01:00 |
|
|
|
52c224416f
|
fix problem with threshold
|
2021-11-02 11:07:34 +01:00 |
|
|
|
f95e0d4dfc
|
forgot initialization
|
2021-11-02 10:57:41 +01:00 |
|
|
|
dc2f8b054c
|
fix bug in individual energies for VWN
|
2021-11-01 21:51:02 +01:00 |
|
|
|
95ae0073ee
|
properly included SOSEX (still probably bugged)
|
2021-10-26 18:45:49 +02:00 |
|
|
|
954a33d07f
|
fix bug
|
2021-10-26 11:42:50 +02:00 |
|
|
|
20281b2c8d
|
4-state eDFT
|
2021-10-25 12:20:25 +02:00 |
|
|
|
494204113b
|
new version of SOSEX (need serious debugging)
|
2021-10-22 21:10:31 +02:00 |
|
|
|
c4ac7f69e6
|
safer but slower orthogonalization in pp-RPA
|
2021-10-21 22:40:20 +02:00 |
|
|
|
7fd40afee5
|
ufBSE
|
2021-10-19 18:07:44 +02:00 |
|
|
|
87d4c8ac9a
|
fixing bug in BSE@GT
|
2021-10-19 14:09:33 +02:00 |
|
|
|
871e657d08
|
AC@BSE@GT
|
2021-10-18 23:12:43 +02:00 |
|
|
|
22aeccb222
|
TDA in pp-RPA and GT
|
2021-10-18 22:05:26 +02:00 |
|
|
|
6f11f0909f
|
clean up pp-RPA
|
2021-10-18 21:41:03 +02:00 |
|
|
|
27181b85e4
|
adding ufGW to methods
|
2021-10-18 21:11:01 +02:00 |
|
|
|
75b35bf3dd
|
adding Z in ufGW
|
2021-10-18 15:05:01 +02:00 |
|
|
|
58044a8a89
|
OK for ufGW
|
2021-10-18 14:14:46 +02:00 |
|
|
|
90a3570323
|
evGT
|
2021-10-17 23:04:22 +02:00 |
|
|
|
af73b5bfdb
|
saving debug
|
2021-10-17 08:47:51 +02:00 |
|
|
|
0fa90ab2a9
|
OK for BSE@GT
|
2021-10-16 15:34:34 +02:00 |
|
|
|
afdf87dc58
|
OK for Hubbard
|
2021-10-15 21:01:56 +02:00 |
|
|
|
e66405fa6d
|
making Hubbard works
|
2021-10-15 19:30:00 +02:00 |
|
|
|
e6ae8b0001
|
adding Ncentered for correlation
|
2021-10-14 10:38:53 +02:00 |
|
|
|
ba0e0c1731
|
ispinloop
|
2021-10-12 14:40:40 +02:00 |
|
|
|
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 |
|
|
|
9eca749bce
|
qsGW
|
2021-06-25 10:19:42 +02:00 |
|
|
|
378bfd9356
|
RMOM
|
2021-05-19 15:11:44 +02:00 |
|
|
|
5e6e95b887
|
update before antoine mess
|
2021-05-19 14:50:25 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
7fd5abe76f
|
clean up GM again
|
2021-03-06 23:08:43 +01:00 |
|
|
|
ab7cf0401e
|
qsGF2
|
2021-03-05 22:34:48 +01:00 |
|
|
|
cecaf03c57
|
static screening
|
2021-03-05 17:29:52 +01:00 |
|
|
|
75ec2443c1
|
stability analysis
|
2021-03-03 11:37:46 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
da8c1c691e
|
B3LYP works
|
2021-02-14 21:54:10 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
ff5b9e4e09
|
clean up basis sets
|
2020-10-26 14:52:11 +01:00 |
|
|
|
e26c052a17
|
print qsUGW
|
2020-10-21 20:53:36 +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 |
|
|
|
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 |
|
|
|
a5bd9c218b
|
ninja
|
2020-10-13 13:44:24 +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 |
|
|
|
3a6142a70b
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:53:14 +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 |
|
|
|
27663d2146
|
clean up
|
2020-10-06 14:26:37 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
b82cbc5c87
|
scan w
|
2020-07-08 13:52:24 +02:00 |
|
|
|
467fa5d08c
|
fix correlation keywords
|
2020-07-08 11:26:47 +02:00 |
|
|
|
91a0120eee
|
fix problem with individual energies
|
2020-07-08 10:55:03 +02:00 |
|
|
|
cd781a1e11
|
HF works
|
2020-07-06 21:27:28 +02:00 |
|
|
|
1e428400c4
|
scan w for cloclo
|
2020-07-06 16:07:22 +02:00 |
|
|
|
2c2f02d701
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
Clotilde Marut
|
372ccd2e4e
|
still looking for some bug
|
2020-07-05 19:04:08 +02:00 |
|
|
|
f3e7222e49
|
looking for a bug
|
2020-07-04 14:32:06 +02:00 |
|
Clotilde Marut
|
22dda9af8b
|
minor modifications
|
2020-07-04 13:19:45 +02:00 |
|
Clotilde Marut
|
0d78b5195c
|
exchange CC parameters modifications in read_options for all methods
|
2020-07-03 11:00:49 +02:00 |
|
Clotilde Marut
|
e8d4938fe5
|
more modifications in the final print for eDFT_UKS
|
2020-07-02 22:15:29 +02:00 |
|
Clotilde Marut
|
c081a2664a
|
starting modifying code for parameters of CC functional
|
2020-07-02 15:40:30 +02:00 |
|
Clotilde Marut
|
1753f4190d
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
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04d1d790f8
|
starting working on fundamental gap with cloclo
|
2020-06-23 15:59:19 +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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9bde47178d
|
BSE2
|
2020-06-16 23:40:21 +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 |
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f7e90a9f99
|
spin in W
|
2020-06-14 13:04:16 +02:00 |
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84e01bfcb6
|
-w
|
2020-06-11 15:36:16 +02:00 |
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b6bbeb3f3b
|
fix bug in BSE triplet
|
2020-06-09 21:24:37 +02:00 |
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fdaf483399
|
fix bug
|
2020-06-06 21:34:39 +02:00 |
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d473dd79fa
|
BSE2
|
2020-06-06 08:48:04 +02:00 |
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769f4e9221
|
(1)
|
2020-06-05 22:34:32 +02:00 |
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986caedeac
|
clean dBSE code
|
2020-06-04 22:40:14 +02:00 |
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2d02a4b694
|
new basis
|
2020-06-04 13:08:31 +02:00 |
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e4ce9dd9ba
|
stop
|
2020-06-03 12:46:26 +02:00 |
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|
|
8fd57515cc
|
bug fix evGF2
|
2020-06-03 12:24:38 +02:00 |
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|
4b3bb88b84
|
clean up GF
|
2020-06-03 12:06:16 +02:00 |
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|
|
ea78befb4f
|
BSE2 debug done
|
2020-06-02 22:36:56 +02:00 |
|
|
|
29294ef5a4
|
BSE almost done
|
2020-06-01 22:01:21 +02:00 |
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|
|
b72a23fc98
|
BSE2
|
2020-06-01 17:30:02 +02:00 |
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|
96207d9c58
|
problem minus sign solved
|
2020-06-01 17:14:42 +02:00 |
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|
030435f90c
|
non dTDA
|
2020-06-01 11:35:17 +02:00 |
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|
a02bebdd88
|
iterative dynamic correction for BSE
|
2020-05-21 16:13:52 +02:00 |
|
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|
629a166e03
|
beyond TDA for dynamic BSE
|
2020-05-20 16:49:16 +02:00 |
|
|
|
0c6153de3f
|
beyond TDA for dynamic BSE
|
2020-05-20 16:46:07 +02:00 |
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|
|
61832f1259
|
GW gap warning and antiresonnant term
|
2020-05-15 13:08:07 +02:00 |
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|
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431eab634d
|
saving eDFT
|
2020-05-05 16:45:10 +02:00 |
|
|
|
d91631f73f
|
Done with 3st ensemble
|
2020-04-27 23:04:00 +02:00 |
|
|
|
2ce6b12854
|
Three-state extension and MOM
|
2020-04-26 23:17:27 +02:00 |
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|
|
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 |
|
|
|
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 |
|
|
|
b5e4ded668
|
cleaning ppRPA
|
2020-04-15 08:53:02 +02:00 |
|
|
|
cfc910fb26
|
lr from Toto
|
2020-04-14 15:59:34 +02:00 |
|
|
|
5441aa845a
|
bug print
|
2020-04-13 23:05:19 +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 |
|
|
|
2f835304f7
|
evGT
|
2020-04-13 14:19:14 +02:00 |
|
|
|
b96ea676fd
|
b4 removing soG0T0
|
2020-04-13 11:33:48 +02:00 |
|
|
|
ca2186bc6f
|
remove GIC print
|
2020-04-09 21:58:10 +02:00 |
|
|
|
4587d3ff5c
|
update stretched H2
|
2020-04-09 14:31:50 +02:00 |
|
|
|
e11d1a94dd
|
GIC functional working
|
2020-04-06 23:34:49 +02:00 |
|
|
|
614bf19a9c
|
B88 for ensemble starting implementation
|
2020-04-06 22:27:13 +02:00 |
|
|
|
192a6345de
|
GIC functional
|
2020-04-06 19:40:42 +02:00 |
|
|
|
5a80b38685
|
individual energies for HF
|
2020-04-02 09:53:36 +02:00 |
|
|
|
f39341ab82
|
hartree ind energy
|
2020-04-01 23:15:57 +02:00 |
|
|
|
2eddd491bf
|
individual energies fixed at fucking last
|
2020-04-01 22:59:52 +02:00 |
|
|
|
e7fa09cbd0
|
guess
|
2020-03-31 23:33:48 +02:00 |
|
|
|
196ac67c26
|
fix bug in LDA shift
|
2020-03-31 22:15:45 +02:00 |
|
|
|
95e10e2ee8
|
correct but in individual energies
|
2020-03-31 13:23:28 +02:00 |
|
|
|
9e8eeb4522
|
minor bug
|
2020-03-30 23:51:47 +02:00 |
|
|
|
bbc121c992
|
auxiliary energies
|
2020-03-30 22:45:05 +02:00 |
|
|
|
f7fa1de9b3
|
shuffle SCF
|
2020-03-30 17:50:07 +02:00 |
|
|
|
e4dcb5fadf
|
huckel guess in eDFT
|
2020-03-29 21:35:40 +02:00 |
|
|
|
438a36a82c
|
lda centered
|
2020-03-29 18:34:09 +02:00 |
|
|
|
3e72d87adf
|
starting implementing B88
|
2020-03-28 22:52:45 +01:00 |
|
|
|
59d798afc9
|
fix bug in print energy eDFT
|
2020-03-27 20:46:13 +01:00 |
|
|
|
1b690334d2
|
Fix Makefile Thanks toto
|
2020-03-27 10:14:38 +01:00 |
|
|
|
7763d7d1a0
|
makefile
|
2020-03-27 09:04:56 +01:00 |
|
|
|
4983c8c16b
|
core in CC
|
2020-03-26 16:57:46 +01:00 |
|
|
|
f700c431d6
|
sort ppRPA
|
2020-03-25 21:10:21 +01:00 |
|
|
|
1b3be7ae89
|
numgrid project done
|
2020-03-25 13:31:15 +01:00 |
|
|
|
e3af2bb0aa
|
numgrid is workin
|
2020-03-25 13:03:31 +01:00 |
|
|
|
ddb940de48
|
debug numgrid
|
2020-03-25 12:56:28 +01:00 |
|
|
|
f6323a55e4
|
build and allocate numgrid
|
2020-03-25 10:39:45 +01:00 |
|
|
|
23e752f5d1
|
workin on numgrid
|
2020-03-25 09:48:58 +01:00 |
|
|
|
08a4d4e4e9
|
spinorbital G0T0 OK
|
2020-03-24 14:55:22 +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 |
|
|
|
002e653cbb
|
fix bug in eDFT
|
2020-03-23 08:53:19 +01:00 |
|
|
|
6a0bf1f8ce
|
DIIS in CCD
|
2020-03-22 23:01:36 +01:00 |
|
|
|
f43cf3f4e4
|
debug pCCD
|
2020-03-22 15:20:42 +01:00 |
|
|
|
eee1a1c6b4
|
CCD variants
|
2020-03-21 22:50:43 +01:00 |
|
