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1b93413299
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dfac
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2020-10-13 21:22:56 +02:00 |
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92ba237c47
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rm xcinfo
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2020-10-13 20:59:41 +02:00 |
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a415a301d4
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int directory
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2020-10-13 20:59:03 +02:00 |
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e05ac0a1e8
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makefile
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2020-10-13 13:49:04 +02:00 |
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77fde3560c
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makefile
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2020-10-13 13:47:13 +02:00 |
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a5bd9c218b
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ninja
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2020-10-13 13:44:24 +02:00 |
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2b95251386
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install libxc
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2020-10-12 14:25:30 +02:00 |
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9707f6829f
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GoDuck qcaml
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2020-10-12 13:06:41 +02:00 |
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85fd543d1b
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clean up pCCD
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2020-10-08 17:19:48 +02:00 |
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1abe13c86d
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Done with UACFDT
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2020-10-07 22:51:30 +02:00 |
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efbe27068e
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unrestricted ACFDT
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2020-10-07 18:26:24 +02:00 |
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dbd15c2dae
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bug fix in sf-BSE-dyn
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2020-10-06 16:15:47 +02:00 |
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9212d69aa2
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fix bug for zero electrons
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2020-10-06 15:24:24 +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
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dipole UHF OK
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2020-10-04 12:40:44 +02:00 |
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5a3c224513
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dipole RHF OK
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2020-10-04 09:36:03 +02:00 |
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ac6b92d169
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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
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UBSE dynamic OK for spin-conserving transitions
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2020-09-30 00:13:47 +02:00 |
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30cc8afea8
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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
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scaling N-centered
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2020-09-29 11:47:18 +02:00 |
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Clotilde Marut
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9074a23700
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fix conflict
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2020-09-29 11:07:36 +02:00 |
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Clotilde Marut
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a96719d0c2
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scaling of N-centered
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2020-09-29 09:43:01 +02:00 |
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c6769b0f1c
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dipole and f OK
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2020-09-28 23:19:26 +02:00 |
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c78f891d3c
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dipole and f OK
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2020-09-28 22:58:58 +02:00 |
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28d85ed204
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unrestricted f
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2020-09-28 22:24:02 +02:00 |
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0e9edb30d2
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oscillator strength and dipole integrals
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2020-09-28 21:25:25 +02:00 |
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435d44391d
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clean up unrestricted code for one electron
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2020-09-25 15:05:06 +02:00 |
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875b53b7d0
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evUGW
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2020-09-24 22:50:56 +02:00 |
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a611ee7442
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spin flip
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2020-09-24 16:39:15 +02:00 |
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ff58cd17c6
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UCIS
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2020-09-24 14:39:37 +02:00 |
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8910ead99f
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big cleaning
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2020-09-24 11:56:06 +02:00 |
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08f3567d20
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sf-BSE
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2020-09-23 22:48:54 +02:00 |
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2b1b2096c4
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graph sol for UGW
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2020-09-23 14:23:40 +02:00 |
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ce10bbaf56
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URPA
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2020-09-23 09:46:44 +02:00 |
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2b7f31a340
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BSE and spin
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2020-09-22 23:46:33 +02:00 |
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b8bf488a9a
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spin conserved and spin flip
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2020-09-22 23:08:47 +02:00 |
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8f5b1779de
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UBSE
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2020-09-22 22:14:08 +02:00 |
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2a6f83dbf9
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UBSE
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2020-09-22 22:13:51 +02:00 |
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282cbcb517
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UG0W0 OK
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2020-09-22 15:32:26 +02:00 |
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1d3e156838
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UGW under progress
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2020-09-21 23:04:26 +02:00 |
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11949b84bc
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update UGW
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2020-09-21 16:54:38 +02:00 |
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26cec28a31
|
UMP2
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2020-09-18 13:52:35 +02:00 |
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eb82dd2d67
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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
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65ca5214b6
|
occnum
|
2020-09-11 11:55:04 +02:00 |
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Clotilde Marut
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dbb560f77a
|
fixed the allocate problem for occnum
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2020-08-04 12:30:52 +02:00 |
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Clotilde Marut
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a4870ed165
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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Clotilde Marut
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e068aab977
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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 |
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Clotilde Marut
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9f34d27502
|
fixed the wrong-spin removal/addition problem
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2020-07-26 17:56:25 +02:00 |
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Clotilde Marut
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d1c24948dd
|
correction of EA sign and added Fundamental Gap in the print
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2020-07-09 10:44:19 +02:00 |
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253058056b
|
fix correlation individual energies
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2020-07-08 11:57:04 +02:00 |
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467fa5d08c
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fix correlation keywords
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2020-07-08 11:26:47 +02:00 |
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91a0120eee
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fix problem with individual energies
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2020-07-08 10:55:03 +02:00 |
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cd781a1e11
|
HF works
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2020-07-06 21:27:28 +02:00 |
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b70c4e1f7a
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more structure in the code
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2020-07-06 20:57:27 +02:00 |
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ec22768aa8
|
still cleaning up
|
2020-07-06 15:43:18 +02:00 |
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2c2f02d701
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clean up
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2020-07-06 15:42:21 +02:00 |
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Clotilde Marut
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b5f7e5e6c9
|
testing some modifications
|
2020-07-06 12:19:49 +02:00 |
|
Clotilde Marut
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372ccd2e4e
|
still looking for some bug
|
2020-07-05 19:04:08 +02:00 |
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f3e7222e49
|
looking for a bug
|
2020-07-04 14:32:06 +02:00 |
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Clotilde Marut
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22dda9af8b
|
minor modifications
|
2020-07-04 13:19:45 +02:00 |
|
Clotilde Marut
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0d78b5195c
|
exchange CC parameters modifications in read_options for all methods
|
2020-07-03 11:00:49 +02:00 |
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Clotilde Marut
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e8d4938fe5
|
more modifications in the final print for eDFT_UKS
|
2020-07-02 22:15:29 +02:00 |
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Clotilde Marut
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09d3b39e63
|
modifications for the parameters of the weight-dependent functionnals
|
2020-07-02 18:49:42 +02:00 |
|
Clotilde Marut
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c081a2664a
|
starting modifying code for parameters of CC functional
|
2020-07-02 15:40:30 +02:00 |
|
Clotilde Marut
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1753f4190d
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
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04d1d790f8
|
starting working on fundamental gap with cloclo
|
2020-06-23 15:59:19 +02:00 |
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936638cc17
|
fix another mismatch in options
|
2020-06-18 08:47:51 +02:00 |
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aab7acc4c0
|
BSE add file
|
2020-06-17 22:46:38 +02:00 |
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a61fd351f9
|
fix option mismatch
|
2020-06-17 22:10:08 +02:00 |
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6da5afae6d
|
BSE2 iterative
|
2020-06-17 14:32:37 +02:00 |
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4569e15744
|
new options
|
2020-06-16 14:02:14 +02:00 |
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9a2244bd9b
|
more clean up
|
2020-06-15 23:04:07 +02:00 |
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|
|
69e8bdd49c
|
new options for dBSE
|
2020-06-14 21:20:01 +02:00 |
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|
ddd1e79643
|
remove comments in ACFDT
|
2020-06-14 20:51:02 +02:00 |
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|
f227247f42
|
evDyn
|
2020-06-14 15:09:33 +02:00 |
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|
b823bbcac7
|
fix iteractive dynamical BSE
|
2020-06-14 13:18:56 +02:00 |
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|
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 |
|
|
|
da8ef4fa5b
|
new examples
|
2020-06-07 09:59:36 +02:00 |
|
|
|
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 |
|
|
|
4b3bb88b84
|
clean up GF
|
2020-06-03 12:06:16 +02:00 |
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|
|
a011b3dfde
|
fix TDA
|
2020-06-02 13:24:40 +02:00 |
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