lburth
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ea158cb8a7
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fixed options file
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2025-04-29 14:59:51 +02:00 |
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Loris Burth
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03d04a239a
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merge conflicts
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2025-04-29 14:09:29 +02:00 |
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lburth
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62f331af9e
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blub
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2025-04-22 16:04:31 +02:00 |
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Loris Burth
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fb284a1996
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random commit
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2025-04-22 15:58:07 +02:00 |
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2d651dd1cc
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diis options in parquet
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2025-04-02 14:40:00 +02:00 |
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2b99b154c5
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more options in parquet
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2025-04-01 18:18:35 +02:00 |
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Pierre-Francois Loos
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abf82a3453
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working on parquet
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2025-04-01 13:51:37 +02:00 |
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65a84fcb5b
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remove unnecessary files
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2025-03-26 17:24:49 +01:00 |
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Loris Burth
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ff9c408f0e
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Modification in data passing
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2025-03-20 17:40:47 +01:00 |
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Loris Burth
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c551853feb
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Adjusted default methods and options
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2025-03-20 09:53:27 +01:00 |
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Loris Burth
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c80aabeab6
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wip : arrange basis set mess and make pyopencap work for bigger basis sets
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2025-03-19 15:41:03 +01:00 |
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14318a2178
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update on Parquet
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2025-03-17 14:56:56 +01:00 |
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10e8b9c885
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fix merge conflict
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2025-02-21 16:00:57 +01:00 |
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3207b3b583
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working on Parquet structure
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2025-02-21 15:59:50 +01:00 |
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Mauricio Rodriguez-Mayorga
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af8492cead
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Updated methods.default and options.default
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2025-02-12 22:46:56 +01:00 |
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Abdallah Ammar
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b7af468f11
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Working on s8 rep of 2e-integrals
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2024-12-07 02:20:05 +01:00 |
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AbdAmmar
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1235823334
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refact for GPU
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2024-11-29 03:07:18 +01:00 |
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d63472bb0b
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fix bug in SRG
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2024-09-11 21:40:38 +02:00 |
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9f98f7b856
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remove SRG-qsGW methods
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2024-09-11 17:58:36 +02:00 |
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e6799bdc32
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restore default files
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2024-07-03 16:46:18 +02:00 |
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6a7e7fb602
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debug TDAppBSEDynamicGW
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2024-07-03 16:43:41 +02:00 |
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Antoine Marie
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04887bc569
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minor modif
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2023-12-14 10:15:07 +01:00 |
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6e8f1bb81c
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linking ufG0T0pp properly
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2023-12-03 22:12:41 +01:00 |
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836e244d69
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working toward ufG0F02
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2023-12-03 21:07:30 +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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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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