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67abf13740
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RHF earch seems to work
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2023-11-04 12:02:38 +01:00 |
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3b958f5610
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HF solution search
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2023-11-03 19:48:12 +01:00 |
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17ce993aa2
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RHF search
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2023-11-03 15:56:18 +01:00 |
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1c41994006
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scaling down the eigenvalues in stability analysis
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2023-11-03 14:17:30 +01:00 |
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Pierre-Francois Loos
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4c9841c5cd
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evGGF2 and evGGW
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2023-10-27 13:56:53 +02:00 |
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Pierre-Francois Loos
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a60aa8d8ee
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GMP3 and GG0F2
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2023-10-27 13:35:10 +02:00 |
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c7093e0c2c
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BSE@GHF
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2023-10-26 23:28:53 +02:00 |
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5bf12265b5
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S^2 in GHF
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2023-10-26 22:07:55 +02:00 |
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9d28c496b9
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print GHF
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2023-10-26 21:32:34 +02:00 |
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16f7366e36
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cleaning GHF code
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2023-10-26 19:27:30 +02:00 |
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Pierre-Francois Loos
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5b8c0d542c
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post-GHF methods
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2023-10-26 18:00:16 +02:00 |
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Pierre-Francois Loos
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7578468081
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first draft of GHF code
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2023-10-26 14:01:15 +02:00 |
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61261fbcef
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saving work in GHF
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2023-10-26 12:13:03 +02:00 |
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90508131e3
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working on GHF
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2023-10-26 09:35:48 +02:00 |
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e6e46c36a5
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GHF under progress
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2023-10-25 23:05:08 +02:00 |
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0b892dbe31
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restructuration QuAcK for restricted and unrestricted branches
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2023-10-25 21:38:20 +02:00 |
|
Pierre-Francois Loos
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1084fcebea
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fix bug... maybe
|
2023-10-24 17:03:41 +02:00 |
|
Pierre-Francois Loos
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95a3715a3f
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fix UHF
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2023-10-24 14:39:02 +02:00 |
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4eaf01c81a
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fix typo in ROHF print
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2023-09-06 13:23:25 +02:00 |
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a18dfa5545
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OK with ROHF
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2023-09-06 13:19:49 +02:00 |
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66913f9a37
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OK with ROHF
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2023-09-06 13:16:44 +02:00 |
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4e057b71f5
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print ROHF
|
2023-09-06 12:22:53 +02:00 |
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00049621ff
|
fix bug in ROHF
|
2023-09-06 09:50:29 +02:00 |
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99cbd0e95d
|
ROHF not yet debugged
|
2023-09-05 17:23:40 +02:00 |
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4de7d1882d
|
fix bug in HF diis
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2023-07-23 22:03:42 +02:00 |
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75f4839725
|
create CC module
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2023-07-22 22:19:46 +02:00 |
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c476b258ff
|
rename ULR routines
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2023-07-21 13:04:29 +02:00 |
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a2c38aa03b
|
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
|
remove read/write guess
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2023-07-17 13:39:13 +02:00 |
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2c7653b7bc
|
add HF module
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2023-07-17 13:35:24 +02:00 |
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76bc19504d
|
rename LR matrices
|
2023-07-12 22:37:04 +02:00 |
|
Antoine Marie
|
545b5fb5e2
|
trying to fix diverging version
|
2023-06-30 16:47:26 +02:00 |
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e41097e8c2
|
reversing loops in HF
|
2022-12-10 09:03:28 +01:00 |
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0b56f97398
|
update DIIS in HF and qsGW
|
2022-11-29 14:47:51 +01:00 |
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715c97a1e3
|
guess read implementation
|
2022-08-16 15:59:15 +02:00 |
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21c1ceb975
|
fix ACFDT for Tmatrix
|
2022-02-03 10:05:58 +01:00 |
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03f41ef20c
|
level shift and proper guess
|
2022-02-02 15:06:51 +01:00 |
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df5345e570
|
spinorbital BSE@G0T0
|
2022-01-26 13:05:16 +01:00 |
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0196fc3a4e
|
fix bug in UHF
|
2022-01-17 15:12:45 +01:00 |
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909777c458
|
rename routine in HF
|
2022-01-07 09:56:30 +01:00 |
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d51f99671d
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problem with rcond in DIIS fixed
|
2022-01-06 22:36:30 +01:00 |
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f6270a0ba5
|
CID and CISD
|
2022-01-04 11:39:33 +01:00 |
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e77365c593
|
MOM
|
2021-05-19 15:15:31 +02:00 |
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378bfd9356
|
RMOM
|
2021-05-19 15:11:44 +02:00 |
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114ac2d1d1
|
debug qsGW and qsGF
|
2021-03-27 15:03:54 +01:00 |
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75ec2443c1
|
stability analysis
|
2021-03-03 11:37:46 +01:00 |
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0f28af6d50
|
Vxc in GW
|
2021-02-15 17:27:06 +01:00 |
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f44ab1eadb
|
debug GM correlation energy
|
2020-11-04 14:47:45 +01:00 |
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fc4a062326
|
mix guess for UHF
|
2020-10-27 17:23:48 +01:00 |
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