3950
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2347614045
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-11-27 13:38:01 +01:00 |
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3950
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96bc07076f
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error in allocate and error in print ufGW
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2023-11-27 13:37:37 +01:00 |
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Pierre-Francois Loos
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cdb9220872
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cleanup qsGW
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2023-11-27 13:30:53 +01:00 |
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3950
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be477eb826
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-11-27 11:06:52 +01:00 |
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Pierre-Francois Loos
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39b8b8d6f1
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ok with ufGW et al
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2023-11-27 11:06:33 +01:00 |
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3950
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e6427bdc05
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-11-27 10:49:27 +01:00 |
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Pierre-Francois Loos
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f7373f571b
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bug in print ufGW
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2023-11-27 10:49:13 +01:00 |
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Pierre-Francois Loos
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0d32c305bf
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timing in ufGW
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2023-11-27 10:17:14 +01:00 |
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3950
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59789d873c
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commit RG0W0
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2023-11-27 10:02:33 +01:00 |
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Pierre-Francois Loos
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8a7e9ae90d
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timing in ufG0W0
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2023-11-27 09:56:32 +01:00 |
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1f8a2d2b13
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fix non-TDA print in ufGW
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2023-11-25 12:36:38 +01:00 |
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5d74b8073a
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cleaning up ufGW
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2023-11-24 15:31:29 +01:00 |
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a37cfb496e
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clean up AOtoMO transform
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2023-11-22 17:02:46 +01:00 |
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fc0d471481
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cleaning up AOtoMO transformation for RHF and UHF
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2023-11-22 16:20:14 +01:00 |
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ebd00ae525
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clean up print excitation energy
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2023-11-22 10:07:23 +01:00 |
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f30c5a9cb1
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there is a bug in UG0W0
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2023-11-20 21:34:08 +01:00 |
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9388a0d290
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adding S2 in qsGGW and qsUGW
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2023-11-20 12:03:36 +01:00 |
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5ccb8ebdc5
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trying to fix collinearity test
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2023-11-15 00:52:12 +01:00 |
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d22ee6a560
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remove silly warning in print
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2023-11-14 22:00:23 +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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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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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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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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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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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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2b5a08fd87
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fix ufG0W0
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2023-11-06 11:07:20 +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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c7093e0c2c
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BSE@GHF
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2023-10-26 23:28:53 +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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90508131e3
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working on GHF
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2023-10-26 09:35:48 +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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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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