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e1f67c94d4
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GM in GT
|
2022-01-06 13:48:15 +01:00 |
|
Clotilde Marut
|
3c39e0aa3a
|
fix conflicts
|
2022-01-06 11:20:49 +01:00 |
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94a4a2937c
|
fix probleme HOMO/LUMO
|
2022-01-06 11:18:34 +01:00 |
|
Clotilde Marut
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2c86a41d0d
|
safety commit
|
2022-01-06 11:18:07 +01:00 |
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310f4ab132
|
problem print HOMO/LUMO
|
2022-01-06 10:23:48 +01:00 |
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3ecf94bbc9
|
debugging BSE@GT
|
2022-01-05 12:46:59 +01:00 |
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f6270a0ba5
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CID and CISD
|
2022-01-04 11:39:33 +01:00 |
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3cf1159cf0
|
unrestricted boolean in QuAcK
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2022-01-02 17:14:10 +01:00 |
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c7d353de18
|
rename files in GT
|
2022-01-02 10:25:19 +01:00 |
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97c274a4f1
|
rename files in GT
|
2022-01-02 10:24:30 +01:00 |
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d6ee3863da
|
ppURPA
|
2021-12-31 12:49:13 +01:00 |
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2a5d6892b8
|
BSE@GT potentially correct
|
2021-12-21 13:49:41 +01:00 |
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de2c45ab70
|
fix bug
|
2021-12-17 15:42:16 +01:00 |
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02f7a03385
|
regularized GF2
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2021-12-17 13:36:26 +01:00 |
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203ce9541c
|
regularized GW
|
2021-12-17 11:41:40 +01:00 |
|
Clotilde Marut
|
187c8a791c
|
Merge branch 'master' of github.com:pfloos/quack
|
2021-12-16 21:43:35 +01:00 |
|
Clotilde Marut
|
2b58358681
|
eDFT code OK
|
2021-12-16 21:42:58 +01:00 |
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|
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d24b729fc3
|
regularized GW
|
2021-12-16 15:19:44 +01:00 |
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50d22777e9
|
regularized MP2
|
2021-12-16 14:25:09 +01:00 |
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e006fb5a01
|
regularized MP2
|
2021-12-16 14:24:02 +01:00 |
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55187b39c4
|
ppURPA updates
|
2021-12-16 12:28:28 +01:00 |
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5d5824ce14
|
ppURPA
|
2021-12-15 11:41:06 +01:00 |
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3d3806da64
|
ppURPA
|
2021-12-13 14:28:05 +01:00 |
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|
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1dfee1e9fa
|
set Fermi energy to zero in pp
|
2021-12-13 11:40:16 +01:00 |
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|
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11703f2706
|
fix bug in LZc
|
2021-12-07 09:44:27 +01:00 |
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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 |
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df0ee9e46f
|
OK with eDFT
|
2021-12-01 11:17:48 +01:00 |
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|
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13185c8b64
|
individual energies are working
|
2021-12-01 10:54:51 +01:00 |
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|
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1b6e7e9e0f
|
looking for bug
|
2021-11-30 13:43:37 +01:00 |
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329209cf9c
|
commit before removing restricted obselete routines
|
2021-11-30 09:29:23 +01:00 |
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bd8e827c1c
|
individual energies seems to work
|
2021-11-29 23:33:35 +01:00 |
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b9cf1fe6d5
|
individual energies seems to work
|
2021-11-29 23:32:49 +01:00 |
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851ac5eb46
|
removing aCC_w
|
2021-11-29 13:21:45 +01:00 |
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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 |
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aadf942f83
|
curvature corrected functional revisited
|
2021-11-24 10:25:48 +01:00 |
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c379b80eac
|
ACFDT for ppRPA
|
2021-11-18 13:34:08 +01:00 |
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6f886a61a6
|
crossed ring ACFDT
|
2021-11-10 22:53:50 +01:00 |
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23d7d83091
|
working on ACFDT for T-matrix
|
2021-11-10 22:41:40 +01:00 |
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|
|
3dfc2c3526
|
crossed ring CC and RPA working
|
2021-11-10 14:47:26 +01:00 |
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cec0fe9205
|
working on RPA third channel
|
2021-11-10 09:42:30 +01:00 |
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|
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e13c9866fb
|
fix bug in T matrix
|
2021-11-08 16:45:29 +01:00 |
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|
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388db3ca6e
|
HF individual energy working
|
2021-11-08 09:55:39 +01:00 |
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ac5955ab27
|
fix print in CCSD
|
2021-11-06 14:36:54 +01:00 |
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|
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52c224416f
|
fix problem with threshold
|
2021-11-02 11:07:34 +01:00 |
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f95e0d4dfc
|
forgot initialization
|
2021-11-02 10:57:41 +01:00 |
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dc2f8b054c
|
fix bug in individual energies for VWN
|
2021-11-01 21:51:02 +01:00 |
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95ae0073ee
|
properly included SOSEX (still probably bugged)
|
2021-10-26 18:45:49 +02:00 |
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|
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954a33d07f
|
fix bug
|
2021-10-26 11:42:50 +02:00 |
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20281b2c8d
|
4-state eDFT
|
2021-10-25 12:20:25 +02:00 |
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494204113b
|
new version of SOSEX (need serious debugging)
|
2021-10-22 21:10:31 +02:00 |
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|
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c4ac7f69e6
|
safer but slower orthogonalization in pp-RPA
|
2021-10-21 22:40:20 +02:00 |
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7fd40afee5
|
ufBSE
|
2021-10-19 18:07:44 +02:00 |
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87d4c8ac9a
|
fixing bug in BSE@GT
|
2021-10-19 14:09:33 +02:00 |
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871e657d08
|
AC@BSE@GT
|
2021-10-18 23:12:43 +02:00 |
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22aeccb222
|
TDA in pp-RPA and GT
|
2021-10-18 22:05:26 +02:00 |
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|
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6f11f0909f
|
clean up pp-RPA
|
2021-10-18 21:41:03 +02:00 |
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27181b85e4
|
adding ufGW to methods
|
2021-10-18 21:11:01 +02:00 |
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75b35bf3dd
|
adding Z in ufGW
|
2021-10-18 15:05:01 +02:00 |
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58044a8a89
|
OK for ufGW
|
2021-10-18 14:14:46 +02:00 |
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|
|
90a3570323
|
evGT
|
2021-10-17 23:04:22 +02:00 |
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|
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af73b5bfdb
|
saving debug
|
2021-10-17 08:47:51 +02:00 |
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0fa90ab2a9
|
OK for BSE@GT
|
2021-10-16 15:34:34 +02:00 |
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|
|
afdf87dc58
|
OK for Hubbard
|
2021-10-15 21:01:56 +02:00 |
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|
|
e66405fa6d
|
making Hubbard works
|
2021-10-15 19:30:00 +02:00 |
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e6ae8b0001
|
adding Ncentered for correlation
|
2021-10-14 10:38:53 +02:00 |
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|
|
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 |
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|
|
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 |
|
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|
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 |
|
