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27663d2146
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clean up
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2020-10-06 14:26:37 +02:00 |
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3433e3f99e
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sf-BSE
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2020-10-06 14:24:54 +02:00 |
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73e6c58852
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S^2 spin flip almost OK
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2020-10-05 23:00:56 +02:00 |
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3d2ca7529f
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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75ece830a6
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clean up oscillator strength
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2020-10-04 14:22:38 +02:00 |
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8879a6c14e
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RPA -> LR
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2020-10-04 13:58:55 +02:00 |
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563aff8286
|
dipole UHF OK
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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
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2020-10-03 22:16:38 +02:00 |
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c15ea00351
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CIS(D) sligntly faster
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2020-10-02 13:42:21 +02:00 |
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69a0b5193d
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slow CIS(D) correction (in spinorbital basis)
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2020-10-01 23:05:23 +02:00 |
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ac66ae8ea2
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corrected bug in spin flip
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2020-09-30 15:02:48 +02:00 |
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680f4cb0e2
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debugging sf
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2020-09-30 09:59:18 +02:00 |
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11f0ded287
|
UBSE dynamic OK for spin-conserving transitions
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2020-09-30 00:13:47 +02:00 |
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30cc8afea8
|
IntPak in tgz
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2020-09-30 00:11:45 +02:00 |
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2a498658b3
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major modification for makefiles
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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
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9074a23700
|
fix conflict
|
2020-09-29 11:07:36 +02:00 |
|
Clotilde Marut
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a96719d0c2
|
scaling of N-centered
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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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|
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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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8f5b1779de
|
UBSE
|
2020-09-22 22:14:08 +02:00 |
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|
|
2a6f83dbf9
|
UBSE
|
2020-09-22 22:13:51 +02:00 |
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282cbcb517
|
UG0W0 OK
|
2020-09-22 15:32:26 +02:00 |
|
|
|
1d3e156838
|
UGW under progress
|
2020-09-21 23:04:26 +02:00 |
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|
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11949b84bc
|
update UGW
|
2020-09-21 16:54:38 +02:00 |
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|
|
26cec28a31
|
UMP2
|
2020-09-18 13:52:35 +02:00 |
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|
|
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
|
e6f519561a
|
added scan file for ensemble calculations
|
2020-08-02 13:15:19 +02:00 |
|
Clotilde Marut
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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
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d1c24948dd
|
correction of EA sign and added Fundamental Gap in the print
|
2020-07-09 10:44:19 +02:00 |
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|
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b82cbc5c87
|
scan w
|
2020-07-08 13:52:24 +02:00 |
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|
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253058056b
|
fix correlation individual energies
|
2020-07-08 11:57:04 +02:00 |
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