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e212bd8666
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dump test routine
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2023-11-11 12:02:30 +01:00 |
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a528f819b1
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introducing test in HF routines
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2023-11-11 10:21:00 +01:00 |
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821265a7aa
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rename AOtoMO and MOtoAO
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2023-11-10 17:22:51 +01:00 |
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ddb2ccfb54
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fix ROHF
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2023-11-09 23:23:00 +01:00 |
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2328204e92
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cleanup prints
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2023-11-09 17:04:15 +01:00 |
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94cc75309e
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AO <-> MO modifs
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2023-11-08 22:58:55 +01:00 |
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9aa5891f60
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modifs HF prints
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2023-11-08 10:48:54 +01:00 |
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Pierre-Francois Loos
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9fcd61c62e
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exp rot in UHF search as well
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2023-11-07 16:47:34 +01:00 |
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Pierre-Francois Loos
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b794290c96
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fix bug in GHF search
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2023-11-07 16:11:01 +01:00 |
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Pierre-Francois Loos
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66f6890082
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routines for exponential of matrices
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2023-11-07 10:25:52 +01:00 |
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Pierre-Francois Loos
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8554099673
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add ENuc in print of HF search
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2023-11-06 11:57:09 +01:00 |
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849bb698f1
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ok for now with search
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2023-11-04 16:59:54 +01:00 |
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925dc64bc8
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RHF, UHF, and GHF search seem to work
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2023-11-04 15:43:01 +01:00 |
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7847710059
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GHF search
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2023-11-04 15:17:39 +01:00 |
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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 |
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Pierre-Francois Loos
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1084fcebea
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fix bug... maybe
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2023-10-24 17:03:41 +02:00 |
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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
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2023-09-06 12:22:53 +02:00 |
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00049621ff
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fix bug in ROHF
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2023-09-06 09:50:29 +02:00 |
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99cbd0e95d
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ROHF not yet debugged
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2023-09-05 17:23:40 +02:00 |
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4de7d1882d
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fix bug in HF diis
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2023-07-23 22:03:42 +02:00 |
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75f4839725
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create CC module
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2023-07-22 22:19:46 +02:00 |
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c476b258ff
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rename ULR routines
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2023-07-21 13:04:29 +02:00 |
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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 |
|
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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