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0ef067337d
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Introducing cipsi_utils for CIPSI and TC-CIPSI
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2024-03-12 16:37:52 +01:00 |
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0242e9c376
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Changed formats E to ES
continuous-integration/drone/push Build is failing
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2023-07-04 22:17:31 +02:00 |
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f2724461cd
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Update print in PT2
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2023-02-08 14:44:49 +01:00 |
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1a890a78df
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dsqrt
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2022-03-25 09:32:56 +01:00 |
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e63fa3fdd5
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Fixed tooth_width=0.0
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2022-03-25 09:30:43 +01:00 |
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25c50aab59
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Improving PT2
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2022-03-09 10:23:27 +01:00 |
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bc71a23ffb
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Bug in molden + bug in print
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2022-01-04 12:53:34 +01:00 |
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Emmanuel Giner
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043543bc15
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merged the threshold_sav
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2021-12-17 18:32:35 +01:00 |
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41f9c8ea6b
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Fixed OpenMP bug in selection (slave_large)
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2021-12-08 01:47:18 +01:00 |
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dc43924aa6
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Cleaning
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2021-12-07 22:53:28 +01:00 |
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4318b0a04b
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OpenMP nested merged
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2021-11-29 10:39:34 +01:00 |
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Emmanuel Giner
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8a7d6444ab
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removed some stuffs to clean the CIPSI module
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2021-10-18 08:56:25 +02:00 |
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b3c2f3c204
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Basis in qp_convert_output_to_ezfio
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2021-06-25 00:11:57 +02:00 |
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e7dd374ab9
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Removed omp_set_nested
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2021-05-24 21:55:14 +02:00 |
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e0ce8d026b
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Fixed distributed PT2
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2021-04-27 00:35:18 +02:00 |
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9f26e53351
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Fixes #148
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2021-03-12 11:41:58 +01:00 |
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fb07e986c9
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Improving weights
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2021-02-11 01:03:24 +01:00 |
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a982b0d196
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Global Replacement of 'occupation pattern' with 'configuration'
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2020-12-22 00:55:14 +01:00 |
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750c227e23
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Introduced pt2_min_parallel_tasks
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2020-11-08 16:52:39 +01:00 |
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f0454b5b34
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Print format of PT2
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2020-09-03 23:14:08 +02:00 |
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f9a80810c3
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Merge olympe:qp2 into dev
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2020-09-03 18:29:30 +02:00 |
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0a5f3ac330
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PT2 overlap
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2020-09-03 18:12:58 +02:00 |
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5fcdbe12df
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Print overlap in deterministic PT2
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2020-09-03 17:21:13 +02:00 |
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07785a6db1
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Print overlap in deterministic PT2
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2020-09-03 17:13:26 +02:00 |
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8c75ad6cfa
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Prints
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2020-09-03 17:08:45 +02:00 |
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fd7825ea74
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Changed default weight_selection to 1
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2020-09-03 16:16:16 +02:00 |
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81628a6ae0
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Printing overlap
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2020-09-02 10:47:29 +02:00 |
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13abddef2d
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Orthogonalized PT2
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2020-08-31 23:31:10 +02:00 |
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02a2695827
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Removed norm2
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2020-08-31 22:39:40 +02:00 |
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e9f1d7576a
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Removed error from type
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2020-08-31 02:12:18 +02:00 |
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93fc49000c
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Fixed PT2
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2020-08-31 00:28:33 +02:00 |
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061e7100ca
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Removed eI
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2020-08-29 12:25:32 +02:00 |
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622aee8bf5
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Introduced overlap
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2020-08-29 10:19:35 +02:00 |
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32dd686f96
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Introduced error bars in variance and norm
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2020-08-29 00:22:48 +02:00 |
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cf2d78fced
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Cleaned rPT2
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2020-08-28 16:21:32 +02:00 |
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7bde6f7451
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Factorized pt2 data
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2020-08-28 15:44:00 +02:00 |
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e0f17d516b
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Introduced pt2_type
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2020-08-28 14:45:20 +02:00 |
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7cb492ef3c
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Norm -> Norm^2
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2020-08-23 02:07:20 +02:00 |
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a0e55498da
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Fixed never stopping FCI
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2020-04-06 00:03:59 +02:00 |
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328672f6be
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Comments
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2019-10-30 15:28:46 +01:00 |
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Emmanuel Giner LCT
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9ba571a910
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removed generators bitmaks, and casscf with not continuous orbital windows is working
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2019-10-24 19:02:42 +02:00 |
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Emmanuel Giner LCT
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40239f100c
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Merge alors
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2019-10-24 13:56:53 +02:00 |
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Emmanuel Giner LCT
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502e787323
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added general svd for new mo
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2019-10-24 13:44:40 +02:00 |
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82bbf95fea
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Fixed small bugs
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2019-06-27 23:46:30 +02:00 |
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8a127a9bab
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added selection_weight to fci slave
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2019-06-05 17:34:36 +02:00 |
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bd9816d6e3
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Fixed ZMQ stalling because of pseudo_sym
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2019-06-04 18:10:56 +02:00 |
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6455b281ff
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Compiles
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2019-06-04 11:56:06 +02:00 |
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4a72ca6b12
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Added switch for multiple selection weights, including variance
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2019-06-04 11:20:00 +02:00 |
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7ddc21ee5b
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Deterministic PT2 for < 1000 dets
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2019-05-27 12:08:51 +02:00 |
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122650e6d9
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Dynamic weights for better selection
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2019-05-27 12:08:50 +02:00 |
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