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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976d2b0c54
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saving work: test in GW
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2023-11-13 17:39:30 +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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Abdallah Ammar
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8ba6e368fa
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added Sz, Sz^2 and S^2 for GHF
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2023-11-13 09:13:58 +01:00 |
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ae21a778c1
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add more test in HF
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2023-11-12 23:02:20 +01:00 |
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09992dba9d
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full string print in test
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2023-11-12 22:42:09 +01:00 |
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78cb8f30b4
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new molecules
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2023-11-11 23:03:11 +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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38998f07fb
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working on test
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2023-11-11 16:16:57 +01:00 |
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e67faaf935
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dump values
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2023-11-11 12:03:09 +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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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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Pierre-Francois Loos
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717138f363
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starting cleaning up the unrestricted branch
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2023-11-10 14:37:49 +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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77a54456e9
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fix dipole bug in qsGW
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2023-11-09 17:38:30 +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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60b214a560
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rename GW routines
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2023-11-09 09:03:56 +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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39d58d9eb5
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AO <-> MO modifs
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2023-11-08 22:59:13 +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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67f8fcd0da
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print qsGGW
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2023-11-08 21:24:56 +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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Pierre-Francois Loos
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8fd6f6361e
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adding qsGGW
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2023-11-08 10:49:26 +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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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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450730a5af
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add missing file
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2023-11-03 14:10:41 +01:00 |
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Pierre-Francois Loos
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7d9e68287c
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cleanup a bit for SRGGW
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2023-11-02 16:57:45 +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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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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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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120377f611
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new LR convention in SRG-qsGW
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2023-10-04 16:07:29 +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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28e8b5c2cc
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remove ROpCCD
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2023-10-02 21:54:10 +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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354afba786
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fix QP graph everywhere
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2023-10-02 21:41:37 +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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Pierre-Francois Loos
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9252fdd14c
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typo phBSE dynamic B block
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2023-09-14 14:37:37 +02:00 |
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76db32142b
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more clean up
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2023-09-07 22:28:47 +02:00 |
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a3bff66372
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change update of GF2 denominator
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2023-09-07 15:37:19 +02:00 |
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40c36b1af3
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fix print in QP search
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2023-09-07 14:15:31 +02:00 |
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c8c95ff439
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modify lin vs qp solutions
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2023-09-07 14:01:58 +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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07208d9b68
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remove pCCDso
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2023-09-06 11:19:01 +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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c046bc277c
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more clean up in QP root search
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2023-08-24 12:14:07 +02:00 |
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7b30127e21
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fix plot mistake
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2023-08-24 11:57:19 +02:00 |
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e19e870805
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fix root search in GTpp and plot routine
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2023-08-24 11:46:45 +02:00 |
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9f7a9f5c21
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fix plot mistake
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2023-08-24 11:18:12 +02:00 |
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7efca56054
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plotting routines
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2023-08-24 00:02:23 +02:00 |
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b96f11ad2d
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fix bug in sc eh T-matrix modules
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2023-08-23 16:04:00 +02:00 |
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f631f1711b
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modify print in GTeh
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2023-08-22 22:30:11 +02:00 |
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Antoine Marie
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c4a01b8a12
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switch back compiler
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2023-08-21 10:57:17 +02:00 |
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Antoine Marie
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ddb24ecf99
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fixing openmp bugs and some warning
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2023-08-21 10:54:33 +02:00 |
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9e65d4a090
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cleaning prints and fix bug in regularization
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2023-08-01 21:32:57 +02:00 |
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e02624c646
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regularization in GF2
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2023-08-01 17:38:35 +02:00 |
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f3f97a1daf
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kappa in reg
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2023-08-01 17:18:10 +02:00 |
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f3f2135074
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GT regularization
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2023-08-01 17:15:44 +02:00 |
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9b48d07f26
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GTeh regularization
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2023-08-01 17:00:03 +02:00 |
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01d8e28ca2
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fixing GW regularization
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2023-08-01 16:30:41 +02:00 |
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0dfa3b0071
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clean up in RPA
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2023-07-31 16:01:12 +02:00 |
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