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a2c38aa03b
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remove COHSEX and modify phLR in GW routines
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2023-07-18 14:59:18 +02:00 |
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f7623c3ed6
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remove read/write guess
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2023-07-17 13:39:35 +02:00 |
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62b9722256
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remove read/write guess
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2023-07-17 13:39:13 +02:00 |
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2c7653b7bc
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add HF module
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2023-07-17 13:35:24 +02:00 |
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76bc19504d
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rename LR matrices
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2023-07-12 22:37:04 +02:00 |
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Antoine Marie
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545b5fb5e2
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trying to fix diverging version
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2023-06-30 16:47:26 +02:00 |
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e41097e8c2
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reversing loops in HF
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2022-12-10 09:03:28 +01:00 |
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0b56f97398
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update DIIS in HF and qsGW
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2022-11-29 14:47:51 +01:00 |
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715c97a1e3
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guess read implementation
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2022-08-16 15:59:15 +02:00 |
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21c1ceb975
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fix ACFDT for Tmatrix
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2022-02-03 10:05:58 +01:00 |
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03f41ef20c
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level shift and proper guess
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2022-02-02 15:06:51 +01:00 |
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df5345e570
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spinorbital BSE@G0T0
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2022-01-26 13:05:16 +01:00 |
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0196fc3a4e
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fix bug in UHF
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2022-01-17 15:12:45 +01:00 |
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909777c458
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rename routine in HF
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2022-01-07 09:56:30 +01:00 |
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d51f99671d
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problem with rcond in DIIS fixed
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2022-01-06 22:36:30 +01:00 |
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f6270a0ba5
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CID and CISD
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2022-01-04 11:39:33 +01:00 |
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e77365c593
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MOM
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2021-05-19 15:15:31 +02:00 |
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378bfd9356
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RMOM
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2021-05-19 15:11:44 +02:00 |
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114ac2d1d1
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debug qsGW and qsGF
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2021-03-27 15:03:54 +01:00 |
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75ec2443c1
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stability analysis
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2021-03-03 11:37:46 +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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f44ab1eadb
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debug GM correlation energy
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2020-11-04 14:47:45 +01:00 |
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fc4a062326
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mix guess for UHF
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2020-10-27 17:23:48 +01:00 |
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89cb52a306
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clean print in HF
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2020-10-27 12:32:05 +01:00 |
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2e6662056c
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working on qsUGW
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2020-10-21 12:09:18 +02:00 |
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a5cf80f709
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FC for MP3
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2020-10-19 13:57:56 +02:00 |
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7af5a35157
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bug in makefile debug
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2020-10-14 16:02:09 +02:00 |
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96254cd22d
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remove examples dir
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2020-10-14 15:07:35 +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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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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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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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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680f4cb0e2
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debugging sf
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2020-09-30 09:59:18 +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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