Pierre-Francois Loos
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74079b2920
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do not track methods and options files
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2023-11-14 14:38:20 +01:00 |
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Pierre-Francois Loos
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aab825a4a3
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introduce default methods and options
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2023-11-14 14:37:17 +01:00 |
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Pierre-Francois Loos
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ff8557b684
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modify print in test
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2023-11-14 14:31:27 +01:00 |
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Pierre-Francois Loos
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0bb137ed57
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crGRPA
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2023-11-14 13:50:53 +01:00 |
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3318daf241
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plenty of CC for GHF reference
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2023-11-13 22:15:00 +01:00 |
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ce57b4b494
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OK with tests for now
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2023-11-13 18:43:43 +01:00 |
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594805d429
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test in GT
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2023-11-13 18:36:09 +01:00 |
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8a5e094278
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include test in many different things... work on progress
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2023-11-13 16:15:15 +01:00 |
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436231df11
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introduce test in MP and RPA
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2023-11-11 23:00:00 +01:00 |
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ef528e6a3c
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rename RMP routines and fix bug
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2023-11-11 21:43:35 +01:00 |
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69b76e4a77
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script test
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2023-11-11 21:35:55 +01:00 |
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38998f07fb
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working on test
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2023-11-11 16:16:57 +01:00 |
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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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c97b609a91
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keywords test
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2023-11-11 10:21:49 +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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de2ace91fc
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bit of cleanup in qsUGW but still bug
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2023-11-09 22:24:57 +01:00 |
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193b99a856
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more cleanup prints
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2023-11-09 17:22:01 +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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068d88aa06
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modifs print qsGW
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2023-11-09 09:37:21 +01:00 |
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76646f3c4b
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minor edit in qsUGW which does not work
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2023-11-08 23:10:34 +01:00 |
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d04eb0950e
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working on qsGGW
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2023-11-08 15:44:06 +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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Pierre-Francois Loos
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2b5a08fd87
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fix ufG0W0
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2023-11-06 11:07:20 +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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Pierre-Francois Loos
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ffe8065339
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fix GM correlation energy in SRG
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2023-11-02 16:53:07 +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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7e08e6abbd
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GMP2
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2023-10-26 22:24:22 +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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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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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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4d8b25dfea
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add QP search in UG0W0 and evUGW
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2023-10-25 13:19:21 +02:00 |
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1be31c72f4
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fix for real bug in AOtoMO transform for unrestricted case
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2023-10-25 10:38:29 +02:00 |
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5d0441e850
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fix bug in qsUGW and evUGW
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2023-10-25 00:05:17 +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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83e5c9b07c
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fix bug in UG0W0
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2023-10-23 21:36:07 +02:00 |
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be16946f90
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eta is internal parameter in plots
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2023-10-04 08:41:54 +02:00 |
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665f494dd5
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fix QP graph everywhere
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2023-10-02 21:45:02 +02:00 |
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cf3b2cba58
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fix QP graph in GW
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2023-10-02 21:37:25 +02:00 |
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