|
|
d2082f55f8
|
implementation of BSE2@GW
|
2022-11-28 15:05:29 +01:00 |
|
|
|
5a561e0ed9
|
update eDFT module
|
2022-11-28 10:52:06 +01:00 |
|
|
|
68d95544ae
|
clean up QuAcK
|
2022-11-08 15:38:46 +01:00 |
|
|
|
b5499435ae
|
numgrid install problem
|
2022-10-20 16:20:59 +02:00 |
|
|
|
37030fe797
|
CCGW
|
2022-10-13 21:20:37 +02:00 |
|
|
|
f9497363b2
|
CCGW
|
2022-09-29 16:01:02 +02:00 |
|
|
|
96621bd038
|
adding routines for MBPT vs CC
|
2022-09-28 16:09:09 +02:00 |
|
|
|
69bab74d81
|
EE-EOM-CCD
|
2022-09-27 16:43:24 +02:00 |
|
|
|
1f2f6634bb
|
DIP- and DEA-EOM-CCD
|
2022-09-27 14:07:31 +02:00 |
|
|
|
68008e5738
|
working on ppBSE@GT
|
2022-09-09 21:48:50 +02:00 |
|
|
|
13ed518704
|
correct a few bugs in ppBSE
|
2022-08-17 16:53:59 +02:00 |
|
|
|
3acc640eee
|
excitation vectors for ppRPA and ppBSE
|
2022-08-17 15:52:13 +02:00 |
|
|
|
68672a74b9
|
adding option for ppBSE
|
2022-08-17 14:38:00 +02:00 |
|
|
|
93564f350d
|
ppBSE@G0W0
|
2022-08-17 14:32:14 +02:00 |
|
|
|
715c97a1e3
|
guess read implementation
|
2022-08-16 15:59:15 +02:00 |
|
|
|
20264ca56c
|
fix bug in iterative dynamic correction
|
2022-08-15 09:49:57 +02:00 |
|
|
|
f8880b24e1
|
qsUGT still not working
|
2022-02-25 11:33:13 +01:00 |
|
|
|
9f2bb3ba7d
|
qsUGT
|
2022-02-25 09:40:39 +01:00 |
|
|
|
cb0054c441
|
changed cutoff in ufG0W0
|
2022-02-18 16:29:17 +01:00 |
|
|
|
4ab817e39d
|
evUGT working
|
2022-02-17 08:51:35 +01:00 |
|
|
|
31e9911797
|
evUGT not working yet
|
2022-02-16 22:24:43 +01:00 |
|
|
|
a878fc6e3b
|
UG0T0
|
2022-02-16 21:27:35 +01:00 |
|
|
|
907bb2aa78
|
evUGT
|
2022-02-16 13:29:22 +01:00 |
|
|
|
0b4abc2d91
|
fix merge
|
2022-02-15 20:15:21 +01:00 |
|
Pierre-Francois Loos
|
1dea272863
|
commit before enzo pull
|
2022-02-15 20:14:01 +01:00 |
|
|
|
ab27723b51
|
UG0T0
|
2022-02-15 14:08:11 +01:00 |
|
|
|
86f501cb78
|
ppURPA
|
2022-02-15 13:51:18 +01:00 |
|
|
|
d4c50fa39e
|
print_UG0T0.f90
|
2022-02-08 13:45:13 +01:00 |
|
|
|
d922666173
|
UG0T0
|
2022-02-08 11:57:15 +01:00 |
|
|
|
15a04fd253
|
merge with Clotilde
|
2022-02-07 10:48:46 +01:00 |
|
|
|
036c8bda26
|
merge with Clotilde
|
2022-02-07 10:48:22 +01:00 |
|
Clotilde Marut
|
7c092f6f6a
|
Merge branch 'master' of github.com:pfloos/quack
|
2022-02-07 10:47:34 +01:00 |
|
Clotilde Marut
|
8c7b8213fc
|
add CC-B88
|
2022-02-07 10:47:15 +01:00 |
|
|
|
60e12c091a
|
Merge branch 'master' of https://github.com/pfloos/QuAcK
|
2022-02-07 10:47:03 +01:00 |
|
|
|
2325131fb0
|
UG0T0
|
2022-02-07 10:46:43 +01:00 |
|
Clotilde Marut
|
82fd7c5fb4
|
merge with T2
|
2022-02-07 10:45:18 +01:00 |
|
Clotilde Marut
|
5b436558ed
|
CC-B88 kappa in DD and many other things
|
2022-02-07 10:40:50 +01:00 |
|
|
|
21c1ceb975
|
fix ACFDT for Tmatrix
|
2022-02-03 10:05:58 +01:00 |
|
|
|
03f41ef20c
|
level shift and proper guess
|
2022-02-02 15:06:51 +01:00 |
|
|
|
a1e81ab7e5
|
clean BSE2
|
2022-02-01 11:42:31 +01:00 |
|
|
|
eca248d34d
|
remove print
|
2022-01-31 13:41:07 +01:00 |
|
|
|
f7718c8ab1
|
clean linear response and static BSE2 kernel
|
2022-01-31 13:19:42 +01:00 |
|
|
|
23e520cea9
|
ppURPA cleaner
|
2022-01-29 13:51:06 +01:00 |
|
|
|
0924ce1b3d
|
clean ppURPA
|
2022-01-29 11:47:35 +01:00 |
|
|
|
df5345e570
|
spinorbital BSE@G0T0
|
2022-01-26 13:05:16 +01:00 |
|
Pierre-Francois Loos
|
0f7cde9766
|
fix bug in eDFT rcond not initialized
|
2022-01-24 10:29:27 +01:00 |
|
|
|
2fa1010fd9
|
fix bug linGF
|
2022-01-17 15:15:27 +01:00 |
|
|
|
0196fc3a4e
|
fix bug in UHF
|
2022-01-17 15:12:45 +01:00 |
|
Pierre-Francois Loos
|
16431bcd33
|
ufG0W0
|
2022-01-17 08:02:11 +01:00 |
|
|
|
23c7dfdf08
|
B part of dBSE@GT
|
2022-01-12 09:18:35 +01:00 |
|
|
|
96e4f15aeb
|
B part of dBSE@GT
|
2022-01-12 09:17:39 +01:00 |
|
|
|
fc0f9bb5f0
|
dynamic BSE@GT
|
2022-01-11 15:23:43 +01:00 |
|
|
|
978e8b6a2c
|
OK with BSE@GT
|
2022-01-09 23:13:17 +01:00 |
|
|
|
695b407335
|
OK with BSE@GT
|
2022-01-09 23:12:21 +01:00 |
|
|
|
d790d95c4d
|
fix bugs in print in UKS
|
2022-01-08 13:59:45 +01:00 |
|
|
|
41d160d1d6
|
fix sign in GM@GT
|
2022-01-07 15:14:00 +01:00 |
|
|
|
909777c458
|
rename routine in HF
|
2022-01-07 09:56:30 +01:00 |
|
|
|
0cdf014817
|
fix bug GM@GT
|
2022-01-07 09:37:11 +01:00 |
|
|
|
16066f96d8
|
rename routines in eDFT
|
2022-01-07 09:13:38 +01:00 |
|
|
|
d51f99671d
|
problem with rcond in DIIS fixed
|
2022-01-06 22:36:30 +01:00 |
|
|
|
c93ae70805
|
fix bug in regularized self energy
|
2022-01-06 22:13:45 +01:00 |
|
|
|
baff46e4db
|
regularized self-energy in UGW
|
2022-01-06 22:10:53 +01:00 |
|
|
|
c21864c34c
|
regularized self-energy in qsGW and evGW
|
2022-01-06 22:02:10 +01:00 |
|
|
|
3d4ef5bece
|
fix bug in GF
|
2022-01-06 21:41:12 +01:00 |
|
|
|
e1f67c94d4
|
GM in GT
|
2022-01-06 13:48:15 +01:00 |
|
Clotilde Marut
|
7fb569aa49
|
Merge branch 'master' of github.com:pfloos/quack
|
2022-01-06 11:35:57 +01:00 |
|
|
|
cfb0d4c92c
|
print LZ
|
2022-01-06 11:35:52 +01:00 |
|
Clotilde Marut
|
3c39e0aa3a
|
fix conflicts
|
2022-01-06 11:20:49 +01:00 |
|
|
|
94a4a2937c
|
fix probleme HOMO/LUMO
|
2022-01-06 11:18:34 +01:00 |
|
Clotilde Marut
|
2c86a41d0d
|
safety commit
|
2022-01-06 11:18:07 +01:00 |
|
|
|
310f4ab132
|
problem print HOMO/LUMO
|
2022-01-06 10:23:48 +01:00 |
|
|
|
3ecf94bbc9
|
debugging BSE@GT
|
2022-01-05 12:46:59 +01:00 |
|
|
|
f6270a0ba5
|
CID and CISD
|
2022-01-04 11:39:33 +01:00 |
|
|
|
3cf1159cf0
|
unrestricted boolean in QuAcK
|
2022-01-02 17:14:10 +01:00 |
|
|
|
c7d353de18
|
rename files in GT
|
2022-01-02 10:25:19 +01:00 |
|
|
|
97c274a4f1
|
rename files in GT
|
2022-01-02 10:24:30 +01:00 |
|
|
|
d6ee3863da
|
ppURPA
|
2021-12-31 12:49:13 +01:00 |
|
|
|
2a5d6892b8
|
BSE@GT potentially correct
|
2021-12-21 13:49:41 +01:00 |
|
|
|
de2c45ab70
|
fix bug
|
2021-12-17 15:42:16 +01:00 |
|
|
|
cdf7148606
|
renormalized GT
|
2021-12-17 13:51:12 +01:00 |
|
|
|
02f7a03385
|
regularized GF2
|
2021-12-17 13:36:26 +01:00 |
|
|
|
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 |
|
|
|
d24b729fc3
|
regularized GW
|
2021-12-16 15:19:44 +01:00 |
|
|
|
a64bdce3c4
|
regularized GW
|
2021-12-16 14:47:13 +01:00 |
|
|
|
50d22777e9
|
regularized MP2
|
2021-12-16 14:25:09 +01:00 |
|
|
|
e006fb5a01
|
regularized MP2
|
2021-12-16 14:24:02 +01:00 |
|
|
|
55187b39c4
|
ppURPA updates
|
2021-12-16 12:28:28 +01:00 |
|
|
|
5d5824ce14
|
ppURPA
|
2021-12-15 11:41:06 +01:00 |
|
|
|
fcf46af600
|
modif QuAcK for ppURPA
|
2021-12-13 14:30:49 +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 |
|
|
|
1de6de072e
|
Ncentered version of DD
|
2021-12-07 09:57:09 +01:00 |
|
|
|
20dc79e533
|
fix bug in LZc
|
2021-12-07 09:41:14 +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 |
|
|
|
c90c95e03d
|
OK with eDFT
|
2021-12-01 11:18:12 +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 |
|
|
|
f1bb7b3d86
|
more clean up
|
2021-11-30 09:37:53 +01:00 |
|
|
|
bde367c451
|
more clean up
|
2021-11-30 09:36:22 +01:00 |
|
|
|
f00215d9ad
|
more clean up
|
2021-11-30 09:35:04 +01:00 |
|
|
|
c711a7e216
|
remove R subroutines and GOK
|
2021-11-30 09:30:55 +01:00 |
|
|
|
e3b7f70025
|
removed restricted routines
|
2021-11-30 09:30:09 +01:00 |
|
|
|
9078568db5
|
add hartree energy and potential
|
2021-11-30 09:29:50 +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 |
|
|
|
e3f00248ee
|
fix bug for Ncentered
|
2021-11-24 14:09:12 +01:00 |
|
|
|
1f0d426570
|
fixing bug in memory allocation
|
2021-11-24 13:06:46 +01:00 |
|
|
|
b0413b1d13
|
clean up CC-S51 functional
|
2021-11-24 11:53:25 +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 |
|
|
|
52a7e632c4
|
fix form of the dynamical T-matrix
|
2021-10-20 23:19:27 +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 |
|
|
|
d038594640
|
ufGW
|
2021-10-18 10:10:54 +02:00 |
|
|
|
90a3570323
|
evGT
|
2021-10-17 23:04:22 +02:00 |
|
|
|
cb67629aed
|
dBSE@GT
|
2021-10-17 12:49:40 +02:00 |
|
|
|
0ec1dc47de
|
dBSE@GT
|
2021-10-17 12:46:47 +02:00 |
|
|
|
35d31cf705
|
dBSE@GT
|
2021-10-17 10:06:57 +02:00 |
|
|
|
af73b5bfdb
|
saving debug
|
2021-10-17 08:47:51 +02:00 |
|
|
|
4fd4d88514
|
now debugging dBSE@GT
|
2021-10-17 08:15:26 +02:00 |
|
|
|
457c69bcce
|
dynamical correction for BSE@GT
|
2021-10-17 08:11:17 +02:00 |
|
|
|
beaba5f152
|
more cleaning for GT
|
2021-10-16 19:43:40 +02:00 |
|
|
|
41f48188d5
|
clean up code for GT
|
2021-10-16 18:51:53 +02:00 |
|
|
|
7c863d4982
|
OK for BSE@evGT
|
2021-10-16 15:36:24 +02:00 |
|
|
|
0fa90ab2a9
|
OK for BSE@GT
|
2021-10-16 15:34:34 +02:00 |
|
|
|
ec4ff2cc9f
|
debugging BSE@GT
|
2021-10-15 22:32:22 +02:00 |
|
|
|
eda79e42ec
|
code done in BSE@GT
|
2021-10-15 16:56:16 +02:00 |
|
|
|
feb1a1bb40
|
working on BSE@GT
|
2021-10-15 13:51:04 +02:00 |
|
|
|
e6ae8b0001
|
adding Ncentered for correlation
|
2021-10-14 10:38:53 +02:00 |
|
|
|
ab2e798726
|
debug from clotilde for N-centered
|
2021-10-13 18:06:16 +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 |
|
|
|
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 |
|
|
|
253058056b
|
fix correlation individual energies
|
2020-07-08 11:57:04 +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 |
|
|
|
b70c4e1f7a
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
|
|
ec22768aa8
|
still cleaning up
|
2020-07-06 15:43:18 +02:00 |
|
|
|
2c2f02d701
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
Clotilde Marut
|
b5f7e5e6c9
|
testing some modifications
|
2020-07-06 12:19:49 +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
|
09d3b39e63
|
modifications for the parameters of the weight-dependent functionnals
|
2020-07-02 18:49:42 +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 |
|
|
|
04d1d790f8
|
starting working on fundamental gap with cloclo
|
2020-06-23 15:59:19 +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 |
|
|
|
6da5afae6d
|
BSE2 iterative
|
2020-06-17 14:32:37 +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 |
|
|
|
f227247f42
|
evDyn
|
2020-06-14 15:09:33 +02:00 |
|
|
|
b823bbcac7
|
fix iteractive dynamical BSE
|
2020-06-14 13:18:56 +02:00 |
|
|
|
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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04d5f4a592
|
gitignore
|
2020-06-10 15:34:49 +02:00 |
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b6bbeb3f3b
|
fix bug in BSE triplet
|
2020-06-09 21:24:37 +02:00 |
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da8ef4fa5b
|
new examples
|
2020-06-07 09:59:36 +02:00 |
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fdaf483399
|
fix bug
|
2020-06-06 21:34:39 +02:00 |
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769f4e9221
|
(1)
|
2020-06-05 22:34:32 +02:00 |
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bf7f441d4d
|
RCC
|
2020-06-04 22:41:38 +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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