Pierre-Francois Loos
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5ebe76056d
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working on collinearity test
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2023-11-14 16:57:47 +01:00 |
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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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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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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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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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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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c97b609a91
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keywords test
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2023-11-11 10:21:49 +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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ea378bf883
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test
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2023-11-10 18:47:51 +01:00 |
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b972344565
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introducing test
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2023-11-10 18:40:20 +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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