|
|
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 |
|
|
|
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 |
|
|
|
9bde47178d
|
BSE2
|
2020-06-16 23:40:21 +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 |
|
|
|
f7e90a9f99
|
spin in W
|
2020-06-14 13:04:16 +02:00 |
|
|
|
84e01bfcb6
|
-w
|
2020-06-11 15:36:16 +02:00 |
|
|
|
b6bbeb3f3b
|
fix bug in BSE triplet
|
2020-06-09 21:24:37 +02:00 |
|
|
|
fdaf483399
|
fix bug
|
2020-06-06 21:34:39 +02:00 |
|
|
|
d473dd79fa
|
BSE2
|
2020-06-06 08:48:04 +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 |
|
|
|
ea78befb4f
|
BSE2 debug done
|
2020-06-02 22:36:56 +02:00 |
|
|
|
29294ef5a4
|
BSE almost done
|
2020-06-01 22:01:21 +02:00 |
|
|
|
b72a23fc98
|
BSE2
|
2020-06-01 17:30:02 +02:00 |
|
|
|
96207d9c58
|
problem minus sign solved
|
2020-06-01 17:14:42 +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 |
|
|
|
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 |
|
|
|
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 |
|
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|
f6323a55e4
|
build and allocate numgrid
|
2020-03-25 10:39:45 +01:00 |
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23e752f5d1
|
workin on numgrid
|
2020-03-25 09:48:58 +01:00 |
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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 |
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|
6a0bf1f8ce
|
DIIS in CCD
|
2020-03-22 23:01:36 +01:00 |
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|
f43cf3f4e4
|
debug pCCD
|
2020-03-22 15:20:42 +01:00 |
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|
eee1a1c6b4
|
CCD variants
|
2020-03-21 22:50:43 +01:00 |
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a985f27142
|
BSE in ppRPA
|
2020-03-21 21:09:48 +01:00 |
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|
941ab79dc1
|
numgrid
|
2020-03-21 16:31:39 +01:00 |
|
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|
97d5958add
|
GF clean up
|
2020-03-19 10:59:20 +01:00 |
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|
5f75ec478b
|
GF clean up
|
2020-03-19 10:33:56 +01:00 |
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|
|
bcbeba2a7c
|
GF clean up
|
2020-03-19 10:21:18 +01:00 |
|
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|
d0020765fc
|
moved Cx in parameters
|
2020-03-18 16:06:29 +01:00 |
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|
404746ad04
|
LIM
|
2020-03-18 11:10:21 +01:00 |
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|
2fdc2b2978
|
print energies
|
2020-03-18 07:29:54 +01:00 |
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a5163dbbcb
|
Debug in progress
|
2020-03-17 22:39:04 +01:00 |
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|
862b34099a
|
more examples
|
2020-03-17 21:34:59 +01:00 |
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|
871f11ef40
|
eLDA correlation potential under work
|
2020-03-17 11:50:05 +01:00 |
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ddc92cfd81
|
DD eLDA
|
2020-03-17 11:29:20 +01:00 |
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|
0667c8c5fd
|
individual energies for lda correlation
|
2020-03-16 23:28:56 +01:00 |
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|
f1b681b90a
|
commit b4 removing LZ routines
|
2020-03-16 22:08:04 +01:00 |
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|
642a217564
|
restricted formalism
|
2020-03-15 22:37:40 +01:00 |
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|
3502e5729e
|
workin on restricted
|
2020-03-15 16:29:43 +01:00 |
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|
f8bdfb1ceb
|
R and U density matrices
|
2020-03-15 14:33:53 +01:00 |
|
|
|
6cff7ad77a
|
starting modifying code for clotilde
|
2020-03-15 08:23:01 +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 |
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|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
bc834c0466
|
scan diatomics
|
2019-09-23 18:36:55 +02:00 |
|
|
|
ff82232fe5
|
fix bug in printing qsGW energy after BSE
|
2019-09-23 13:31:01 +02:00 |
|
|
|
6b052421a8
|
script for scan
|
2019-09-22 22:22:52 +02:00 |
|
|
|
8dbd12ecac
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
|
|
153fe069aa
|
qsGW fix bug
|
2019-09-21 08:53:29 +02:00 |
|
|
|
b7475c58cf
|
huckel guess
|
2019-09-20 22:28:01 +02:00 |
|
|
|
5ab11e50bb
|
non-canonical CCSD
|
2019-09-11 14:47:18 +02:00 |
|
|
|
4d6e969a54
|
ECMD
|
2019-07-15 12:07:54 +02:00 |
|
|
|
2feb62101d
|
GW correction
|
2019-07-09 23:09:32 +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 |
|
|
|
ad3d77cda6
|
adding files
|
2019-05-07 22:57:57 +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 |
|
|
|
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 |
|
|
|
d27591b14c
|
IntPak read geom fixed
|
2019-03-31 22:28:04 +02:00 |
|
|
|
599182f5e5
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
|
|
|
fdba3ff0ee
|
cleanup
|
2019-03-19 10:13:18 +01:00 |
|
|
|
6b594c3585
|
clean up
|
2019-03-19 09:49:38 +01:00 |
|
|
|
60269ea3ce
|
UHF code
|
2019-03-19 09:30:14 +01:00 |
|
|
|
cf996baa88
|
dft
|
2019-03-17 15:38:39 +01:00 |
|
|
|
45bdb1354b
|
GW fixed
|
2019-03-17 12:33:09 +01:00 |
|
|
|
154b395af2
|
MP3 is working
|
2019-03-17 10:27:06 +01:00 |
|
|
|
60ffffcb6b
|
options for CC
|
2019-03-16 22:40:54 +01:00 |
|
|
|
c4578a902e
|
CCSD(T) is working
|
2019-03-16 21:41:03 +01:00 |
|
|
|
bc8d86eeaa
|
CCSD is working
|
2019-03-16 21:16:19 +01:00 |
|
|
|
b41fbba515
|
CCD is working
|
2019-03-16 14:09:42 +01:00 |
|
|
|
99acd24d99
|
CCSD(T) coded up
|
2019-03-16 09:06:00 +01:00 |
|
|
|
12d5e8ffd3
|
CCSD under progress
|
2019-03-15 23:18:41 +01:00 |
|
|
|
9053823050
|
CCSD under progress
|
2019-03-15 21:47:34 +01:00 |
|
|
|
51920c0ada
|
CCD coded
|
2019-03-15 09:58:53 +01:00 |
|
|
|
3059085d57
|
MCQC under serious work
|
2019-03-13 16:15:53 +01:00 |
|
|
|
355e5026d9
|
AOtoMO OOOOOO
|
2019-03-13 15:02:16 +01:00 |
|
|
|
a3b5d63ca2
|
Fixing IntPak
|
2019-03-13 11:34:51 +01:00 |
|
|
|
f4329480ba
|
merging quack with eDFT
|
2019-03-13 11:07:31 +01:00 |
|
|
|
7b1b833264
|
option file for integrals
|
2019-03-13 10:43:13 +01:00 |
|
|
|
e87ac4a88e
|
cleanup done
|
2019-03-13 10:14:03 +01:00 |
|
|
|
86964672d7
|
inital commit for quack
|
2019-02-07 22:49:12 +01:00 |
|
