|
|
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 |
|
|
|
84e01bfcb6
|
-w
|
2020-06-11 15:36:16 +02:00 |
|
|
|
04d5f4a592
|
gitignore
|
2020-06-10 15:34:49 +02:00 |
|
|
|
b6bbeb3f3b
|
fix bug in BSE triplet
|
2020-06-09 21:24:37 +02:00 |
|
|
|
da8ef4fa5b
|
new examples
|
2020-06-07 09:59:36 +02:00 |
|
|
|
fdaf483399
|
fix bug
|
2020-06-06 21:34:39 +02:00 |
|
|
|
769f4e9221
|
(1)
|
2020-06-05 22:34:32 +02:00 |
|
|
|
986caedeac
|
clean dBSE code
|
2020-06-04 22:40:14 +02:00 |
|
|
|
2d02a4b694
|
new basis
|
2020-06-04 13:08:31 +02:00 |
|
|
|
e4ce9dd9ba
|
stop
|
2020-06-03 12:46:26 +02:00 |
|
|
|
8fd57515cc
|
bug fix evGF2
|
2020-06-03 12:24:38 +02:00 |
|
|
|
4b3bb88b84
|
clean up GF
|
2020-06-03 12:06:16 +02:00 |
|
|
|
a011b3dfde
|
fix TDA
|
2020-06-02 13:24:40 +02:00 |
|
|
|
862314e414
|
BSE2
|
2020-06-02 13:20:20 +02:00 |
|
|
|
434d5e9c52
|
BSE almost done
|
2020-06-01 22:01:53 +02:00 |
|
|
|
29294ef5a4
|
BSE almost done
|
2020-06-01 22:01:21 +02:00 |
|
|
|
b72a23fc98
|
BSE2
|
2020-06-01 17:30:02 +02:00 |
|
|
|
9a0c7bfac7
|
problem minus sign
|
2020-06-01 17:26:52 +02:00 |
|
|
|
96207d9c58
|
problem minus sign solved
|
2020-06-01 17:14:42 +02:00 |
|
|
|
503cd430ae
|
non dTDA
|
2020-06-01 11:36:50 +02:00 |
|
|
|
030435f90c
|
non dTDA
|
2020-06-01 11:35:17 +02:00 |
|
|
|
a02bebdd88
|
iterative dynamic correction for BSE
|
2020-05-21 16:13:52 +02:00 |
|
|
|
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 |
|
|
|
61832f1259
|
GW gap warning and antiresonnant term
|
2020-05-15 13:08:07 +02:00 |
|
|
|
54a938a909
|
switch to eDFT
|
2020-04-26 16:07:45 +02:00 |
|
|
|
f38c07a444
|
dynamic screening in BSE
|
2020-04-23 23:13:44 +02:00 |
|
|
|
01e9f785c2
|
dynamic screening in BSE
|
2020-04-23 23:13:15 +02:00 |
|
|
|
e855727d8a
|
dyn corr for BSE
|
2020-04-22 09:55:58 +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 |
|
|
|
26aa96f1e1
|
remove soG0T0
|
2020-04-13 11:35:32 +02:00 |
|
|
|
b96ea676fd
|
b4 removing soG0T0
|
2020-04-13 11:33:48 +02:00 |
|
|
|
4587d3ff5c
|
update stretched H2
|
2020-04-09 14:31:50 +02:00 |
|
|
|
192a6345de
|
GIC functional
|
2020-04-06 19:40:42 +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 |
|
|
|
7763d7d1a0
|
makefile
|
2020-03-27 09:04:56 +01:00 |
|
|
|
4983c8c16b
|
core in CC
|
2020-03-26 16:57:46 +01:00 |
|
|
|
fb012773cb
|
seg fault fix
|
2020-03-25 22:11:00 +01:00 |
|
|
|
f700c431d6
|
sort ppRPA
|
2020-03-25 21:10:21 +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 |
|
|
|
6a0bf1f8ce
|
DIIS in CCD
|
2020-03-22 23:01:36 +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 |
|
|
|
97d5958add
|
GF clean up
|
2020-03-19 10:59:20 +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 |
|
|
|
6b7ebf8158
|
clean up ACFDT
|
2020-03-13 10:25:20 +01:00 |
|
|
|
150b669953
|
check BSE
|
2020-03-13 09:49:08 +01:00 |
|
|
|
24a6cfab90
|
moar clean up
|
2020-03-13 09:18:18 +01:00 |
|
|
|
fc73914faa
|
graphical GW
|
2020-03-12 15:04:16 +01:00 |
|
|
|
c8855d8aed
|
more clean up
|
2020-03-11 17:55:42 +01:00 |
|
|
|
63e6be3b2c
|
BSE clean up
|
2020-03-11 16:41:20 +01:00 |
|
|
|
08d97376f2
|
ppRPA orlando orthogonalization
|
2020-03-07 08:58:50 +01:00 |
|
|
|
c71ccda4df
|
experimenting with QP_roots
|
2020-02-12 21:44:35 +01:00 |
|
|
|
b09cff2ff7
|
QP solutions
|
2020-02-12 12:25:24 +01:00 |
|
|
|
af17fb153f
|
RPAx
|
2020-01-28 09:00:11 +01:00 |
|
|
|
395da84680
|
clean up
|
2020-01-25 15:49:09 +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 |
|
|
|
31a159f47a
|
examples
|
2020-01-17 17:35:40 +01:00 |
|
|
|
22d83c824f
|
new files
|
2020-01-17 15:31:38 +01:00 |
|
|
|
847160ad09
|
basis
|
2020-01-17 13:57:03 +01:00 |
|
|
|
1d9eb104a6
|
clean up
|
2020-01-17 13:45:02 +01:00 |
|
|
|
e01a34d6ba
|
RPAx AC vs Tr
|
2020-01-16 23:13:47 +01:00 |
|
|
|
8dfd69db80
|
exchange kernel
|
2020-01-16 21:39:00 +01:00 |
|
|
|
4607acc649
|
clean up
|
2020-01-15 22:29:43 +01:00 |
|
|
|
4f37593b5e
|
bug fix
|
2020-01-15 09:52:37 +01:00 |
|
|
|
f3f8186387
|
fix huckel guess
|
2020-01-15 09:22:54 +01:00 |
|
|
|
43a4ed34c2
|
looking for a bug
|
2020-01-14 22:56:20 +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 |
|
|
|
c2b49b572e
|
GW AC
|
2020-01-14 16:36:28 +01:00 |
|
|
|
3ebcd29b19
|
GW AC
|
2020-01-14 16:36:11 +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 |
|
|
|
89ae51c659
|
Ec AC
|
2020-01-08 10:18:50 +01:00 |
|
|
|
3246143355
|
Ec AC
|
2020-01-08 10:17:19 +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 |
|
|
|
fb4251e419
|
COHSEX done and debugged
|
2019-10-24 08:07:31 +02:00 |
|
|
|
8c2b2f5e86
|
spinorb Tmatrix
|
2019-10-23 08:22:36 +02:00 |
|
|
|
877f78f1a5
|
T-matrix in spinorbitals
|
2019-10-22 23:03:01 +02:00 |
|
|
|
c22278f497
|
singlet and triplet G0T0
|
2019-10-20 08:18:58 +02:00 |
|
|
|
8e07edaae0
|
G0T0 bug and clean up
|
2019-10-18 23:16:37 +02:00 |
|
|
|
6ca20e2ea3
|
T matrix *might* be working
|
2019-10-17 22:07:41 +02:00 |
|
|
|
6e3abd8927
|
starting G0T0
|
2019-10-16 18:14:47 +02:00 |
|
|
|
3c848e9244
|
ppRPA done
|
2019-10-15 23:20:43 +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 |
|
|
|
870e4defaf
|
debugging ppRPA
|
2019-10-14 23:11:29 +02:00 |
|
|
|
b3f376a81b
|
debug ppRPA
|
2019-10-07 22:31:45 +02:00 |
|
|
|
a5047e9b1a
|
T-matrix self-energy
|
2019-10-06 22:35:36 +02:00 |
|
|
|
6ca04d4b44
|
pp-RPA
|
2019-10-06 20:08:38 +02:00 |
|
|
|
9926f50ef4
|
new keyword for ppRPA
|
2019-10-05 23:32:17 +02:00 |
|
|
|
923d1a8bd6
|
pp-RPA
|
2019-10-05 23:09:20 +02:00 |
|
|
|
883a07db16
|
huckel guess and ppRPA
|
2019-10-05 22:06:25 +02:00 |
|
|
|
55f7bffd76
|
fix bug in evGW for BSE Ec
|
2019-10-01 14:53:36 +02:00 |
|
|
|
bf43db038e
|
done
|
2019-09-26 22:46:32 +02:00 |
|
|
|
5871d6fad3
|
stupid big in qsGW BSE
|
2019-09-26 21:43:06 +02:00 |
|
|
|
d9efdc53bf
|
stupid big in qsGW BSE
|
2019-09-26 21:36:46 +02:00 |
|
|
|
ff82232fe5
|
fix bug in printing qsGW energy after BSE
|
2019-09-23 13:31:01 +02:00 |
|
|
|
8dbd12ecac
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
|
|
b7475c58cf
|
huckel guess
|
2019-09-20 22:28:01 +02:00 |
|
|
|
42e74dcca8
|
non-canonical CC
|
2019-09-11 20:56:36 +02:00 |
|
|
|
5ab11e50bb
|
non-canonical CCSD
|
2019-09-11 14:47:18 +02:00 |
|
|
|
9793c23357
|
COHSEX print
|
2019-07-15 14:22:32 +02:00 |
|
arjanberger10
|
60636580b9
|
COHSEX
|
2019-07-15 14:19:45 +02:00 |
|
|
|
4d6e969a54
|
ECMD
|
2019-07-15 12:07:54 +02:00 |
|
|
|
ab7a4609b7
|
GW correction
|
2019-07-09 23:10:22 +02:00 |
|
|
|
2feb62101d
|
GW correction
|
2019-07-09 23:09:32 +02:00 |
|
|
|
7377e5e649
|
GW correction
|
2019-07-09 17:26:36 +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 |
|
|
|
b05d50eaa6
|
correcting bug in MOM
|
2019-05-08 09:06:14 +02:00 |
|
|
|
bd44ad4ffb
|
correcting bug in read_integrals
|
2019-05-08 08:59:26 +02:00 |
|
|
|
ce7d0118ab
|
sph ready
|
2019-05-07 22:55:36 +02:00 |
|
|
|
f345b8e2be
|
BSE Ec
|
2019-05-04 17:13:50 +02:00 |
|
|
|
634e0ecf09
|
fix bug in GF3
|
2019-04-29 09:54:36 +02:00 |
|
|
|
b93ee21573
|
fix bug in GF2
|
2019-04-29 09:52:21 +02:00 |
|
|
|
a963b22293
|
debugging
|
2019-04-29 09:43:33 +02:00 |
|
|
|
dd2ee22779
|
time QuAcK
|
2019-04-24 18:00:54 +02:00 |
|
|
|
a03e011301
|
sph ready
|
2019-04-24 15:33:04 +02:00 |
|
|
|
042d6ac8ff
|
fix CC
|
2019-04-19 10:31:14 +02:00 |
|
|
|
deb5144161
|
sph int
|
2019-04-18 23:22:23 +02:00 |
|
|
|
31e3707ce6
|
Sph
|
2019-04-02 22:58:24 +02:00 |
|
|
|
8ad895ad85
|
cleanup excitation_energy
|
2019-04-02 09:59:30 +02:00 |
|
|
|
8a8e4a939c
|
excitation energy
|
2019-04-01 16:32:55 +02:00 |
|
|
|
881220a97f
|
fix DIIS in GW
|
2019-04-01 15:53:39 +02:00 |
|
|
|
0405a53fa8
|
typos EOM
|
2019-03-20 21:00:05 +01:00 |
|
|
|
ca3a985d50
|
create utils
|
2019-03-20 13:38:42 +01:00 |
|
|
|
9a3691eff0
|
EOM-CC under way
|
2019-03-19 23:02:47 +01:00 |
|
|
|
a34e444fa0
|
EOM-CC under way
|
2019-03-19 23:02:22 +01:00 |
|
|
|
3ee4b0855a
|
xcDFT -> eDFT
|
2019-03-19 11:33:49 +01:00 |
|
|
|
599182f5e5
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
|
|
|
a8dba8205c
|
removing SP files
|
2019-03-19 10:15:55 +01:00 |
|
|
|
4c821fe4ac
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
