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371fb7bcfa
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Adapted trexio file
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2024-03-05 15:36:55 +01:00 |
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36fda1d1bb
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Fix density matrices in SR correction
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2023-11-10 14:23:26 +01:00 |
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44e3033457
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Computing alpha_0 correction
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2023-10-16 16:44:45 +02:00 |
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d8a7caf967
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Fixed #1
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2022-04-11 23:03:50 +02:00 |
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a3d0f2f921
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2021-12-17 19:28:48 +01:00 |
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ee3c6e080c
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Modernization
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2021-12-17 19:28:01 +01:00 |
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427f0569a6
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Update for TREXIOv2
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2021-12-07 19:30:23 +01:00 |
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114d4a695c
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Fixed bug
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2021-12-03 17:39:10 +01:00 |
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f918fcf13e
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Fixed bug in det-csf provider
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2021-12-03 15:30:07 +01:00 |
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4d380c9948
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File name
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2021-12-03 15:20:59 +01:00 |
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8eef226634
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Det-CSF conversion
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2021-12-03 14:48:52 +01:00 |
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0f890c872d
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add hmo.qp to import_integrals
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2021-03-08 12:54:34 +01:00 |
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9b114f17e5
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Frozen core in mpn
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2021-01-04 22:14:55 +01:00 |
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eed703afa9
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Added entropy
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2020-12-23 00:29:55 +01:00 |
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04c75ab70c
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Fixed basis bug
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2020-09-24 10:07:25 +02:00 |
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101012938f
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Removed H matrix elements in champ
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2020-08-26 10:53:46 +02:00 |
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164bf79053
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Fixed Python3
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2020-05-13 00:54:02 +02:00 |
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1568f6cd20
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Python3
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2020-05-13 00:10:32 +02:00 |
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aacc3057c8
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Added export_integrals
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2020-03-23 17:34:43 +01:00 |
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80a3ecdda0
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Added class.irp.f
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2019-10-01 13:02:52 +02:00 |
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baa350efb1
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General CCSD
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2019-09-11 17:09:30 +02:00 |
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217a828b15
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Single-ref amplitudes OK
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2019-09-10 17:09:01 +02:00 |
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c4b7fda051
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Created amplitudes module
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2019-09-10 16:35:14 +02:00 |
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6778974ae5
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Guess amplitudes OK
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2019-09-10 13:35:20 +02:00 |
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aee13ced42
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Working on CC
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2019-09-09 17:48:01 +02:00 |
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ab8ff0c2ba
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Extract CC amplitudes
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2019-09-09 15:08:43 +02:00 |
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ce2f6f4a67
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Accelerated
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2019-06-18 11:15:17 +02:00 |
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604b88e2da
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Compute the H elements for QMC
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2019-06-17 19:20:38 +02:00 |
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6dfb4d3d00
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Added overwrite_with_cas
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2019-05-28 09:20:40 +02:00 |
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39250742fd
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Added 2RDM plugin
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2019-05-15 09:43:03 +02:00 |
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9f58127726
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Added truncate-nonzero
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2019-05-13 14:07:52 +02:00 |
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0d8250e686
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Added truncate_wf
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2019-04-25 13:58:35 +02:00 |
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d1c428ee1f
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Add mp2
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2019-04-08 10:20:00 +02:00 |
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f02e90120a
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Add variance
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2019-04-08 10:13:10 +02:00 |
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dada661eec
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Added DDCI possibility
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2019-01-23 20:19:19 +01:00 |
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461e86d46e
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Added CASSD
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2019-01-23 18:25:02 +01:00 |
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e0b4a1f42f
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champ module
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2019-01-23 17:42:42 +01:00 |
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