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5f55c1af4d
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fixing up qsGW Ec
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2021-03-01 14:55:29 +01:00 |
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a7594c270a
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UPBE
|
2021-02-26 09:55:10 +01:00 |
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622cf19331
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potental PW92
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2021-02-25 15:02:16 +01:00 |
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272e47ed27
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UVWN3 for Gaussian B3LYP
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2021-02-25 10:55:08 +01:00 |
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ede8862d67
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fix bug in T matrix
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2021-02-16 10:00:01 +01:00 |
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6e82622670
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make UKS easier
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2021-02-15 22:31:41 +01:00 |
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144b5904cb
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fix small bug
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2021-02-15 21:44:24 +01:00 |
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0f28af6d50
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
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de4927aad4
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hybrids
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2021-02-14 22:52:17 +01:00 |
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da8c1c691e
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B3LYP works
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2021-02-14 21:54:10 +01:00 |
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692962fac2
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fix bug
|
2021-02-13 22:48:32 +01:00 |
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337e801ecd
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LYP done
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2021-02-13 22:31:46 +01:00 |
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e505d6d1a2
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potential for LYP done
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2021-02-13 16:06:38 +01:00 |
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44dfbef766
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OK with GGA exchange functionals
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2021-02-12 16:47:40 +01:00 |
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a97b1881b7
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OK for PBE and G96 exchange
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2021-02-12 10:41:01 +01:00 |
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5dd286aa43
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PBE exchange
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2021-02-11 22:32:48 +01:00 |
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96e3dfe5e0
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guess mix in eDFT
|
2021-01-31 23:24:25 +01:00 |
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e1bb48eac8
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fix eDFT for fractional spin
|
2021-01-26 21:28:05 +01:00 |
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e793ceaeca
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BCCD start
|
2021-01-05 15:51:52 +01:00 |
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e0a28f71bd
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print qsUGW
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2020-12-10 09:19:58 +01:00 |
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469475ef5f
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DCD
|
2020-12-04 13:26:08 +01:00 |
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5b4dd9982c
|
fix bug in pCC
|
2020-11-05 15:51:33 +01:00 |
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fedc3a5d23
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removing GM correlation energy in qsGW
|
2020-11-04 15:25:53 +01:00 |
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64f02d427a
|
debug GM correlation energy
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2020-11-04 14:49:45 +01:00 |
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f44ab1eadb
|
debug GM correlation energy
|
2020-11-04 14:47:45 +01:00 |
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6061f1b507
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clean up print GW
|
2020-11-03 22:07:16 +01:00 |
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5df03b58ac
|
bug fix in qsUGW
|
2020-11-03 21:47:57 +01:00 |
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fc4a062326
|
mix guess for UHF
|
2020-10-27 17:23:48 +01:00 |
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89cb52a306
|
clean print in HF
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2020-10-27 12:32:05 +01:00 |
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ff5b9e4e09
|
clean up basis sets
|
2020-10-26 14:52:11 +01:00 |
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e26c052a17
|
print qsUGW
|
2020-10-21 20:53:36 +02:00 |
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b75798078b
|
qsUGW works
|
2020-10-21 12:58:37 +02:00 |
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2e6662056c
|
working on qsUGW
|
2020-10-21 12:09:18 +02:00 |
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efaf67b649
|
FC for CCD
|
2020-10-19 14:20:35 +02:00 |
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a5cf80f709
|
FC for MP3
|
2020-10-19 13:57:56 +02:00 |
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96254cd22d
|
remove examples dir
|
2020-10-14 15:07:35 +02:00 |
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bad6a5a51f
|
merge eDFT in QuAcK
|
2020-10-14 09:44:03 +02:00 |
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a5bd9c218b
|
ninja
|
2020-10-13 13:44:24 +02:00 |
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85fd543d1b
|
clean up pCCD
|
2020-10-08 17:19:48 +02:00 |
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1abe13c86d
|
Done with UACFDT
|
2020-10-07 22:51:30 +02:00 |
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efbe27068e
|
unrestricted ACFDT
|
2020-10-07 18:26:24 +02:00 |
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3a6142a70b
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:53:14 +02:00 |
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dbd15c2dae
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:15:47 +02:00 |
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|
9212d69aa2
|
fix bug for zero electrons
|
2020-10-06 15:24:24 +02:00 |
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27663d2146
|
clean up
|
2020-10-06 14:26:37 +02:00 |
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3433e3f99e
|
sf-BSE
|
2020-10-06 14:24:54 +02:00 |
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73e6c58852
|
S^2 spin flip almost OK
|
2020-10-05 23:00:56 +02:00 |
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3d2ca7529f
|
spin flip for CIS and TDHF almost done
|
2020-10-05 16:58:19 +02:00 |
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75ece830a6
|
clean up oscillator strength
|
2020-10-04 14:22:38 +02:00 |
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563aff8286
|
dipole UHF OK
|
2020-10-04 12:40:44 +02:00 |
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5a3c224513
|
dipole RHF OK
|
2020-10-04 09:36:03 +02:00 |
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ac6b92d169
|
S^2 for ground state OK
|
2020-10-03 22:16:38 +02:00 |
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c15ea00351
|
CIS(D) sligntly faster
|
2020-10-02 13:42:21 +02:00 |
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69a0b5193d
|
slow CIS(D) correction (in spinorbital basis)
|
2020-10-01 23:05:23 +02:00 |
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ac66ae8ea2
|
corrected bug in spin flip
|
2020-09-30 15:02:48 +02:00 |
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680f4cb0e2
|
debugging sf
|
2020-09-30 09:59:18 +02:00 |
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2a498658b3
|
major modification for makefiles
|
2020-09-30 00:10:57 +02:00 |
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|
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 |
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|
c6769b0f1c
|
dipole and f OK
|
2020-09-28 23:19:26 +02:00 |
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|
c78f891d3c
|
dipole and f OK
|
2020-09-28 22:58:58 +02:00 |
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|
28d85ed204
|
unrestricted f
|
2020-09-28 22:24:02 +02:00 |
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|
0e9edb30d2
|
oscillator strength and dipole integrals
|
2020-09-28 21:25:25 +02:00 |
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|
435d44391d
|
clean up unrestricted code for one electron
|
2020-09-25 15:05:06 +02:00 |
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|
875b53b7d0
|
evUGW
|
2020-09-24 22:50:56 +02:00 |
|
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|
a611ee7442
|
spin flip
|
2020-09-24 16:39:15 +02:00 |
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|
|
ff58cd17c6
|
UCIS
|
2020-09-24 14:39:37 +02:00 |
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|
8910ead99f
|
big cleaning
|
2020-09-24 11:56:06 +02:00 |
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|
08f3567d20
|
sf-BSE
|
2020-09-23 22:48:54 +02:00 |
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|
2b1b2096c4
|
graph sol for UGW
|
2020-09-23 14:23:40 +02:00 |
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|
ce10bbaf56
|
URPA
|
2020-09-23 09:46:44 +02:00 |
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|
|
2b7f31a340
|
BSE and spin
|
2020-09-22 23:46:33 +02:00 |
|
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|
b8bf488a9a
|
spin conserved and spin flip
|
2020-09-22 23:08:47 +02:00 |
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|
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 |
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|
|
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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