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a5bde36dcc
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Fixing bug on mac
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2020-01-17 11:26:03 +01:00 |
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f865181e9e
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Updated run_integrals
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2020-01-17 10:51:11 +01:00 |
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581897a08e
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Parallelization in f12
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2020-01-13 18:01:47 +01:00 |
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61ac91e572
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Added frozen-core option to run
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2020-01-13 11:39:40 +01:00 |
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e493eb28cd
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Share memory for f12 arrays
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2020-01-13 10:54:08 +01:00 |
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a20ec08125
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Implemented fast f12 in native code
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2020-01-12 00:00:01 +01:00 |
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85a4425a6e
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Finished F12Fast notebook
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2020-01-07 18:47:54 +01:00 |
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42f8edc594
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Single excitations OK in fast notebook
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2020-01-07 16:45:14 +01:00 |
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eebd6c6c6c
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F12 degree 0 done in notebook
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2020-01-06 19:43:55 +01:00 |
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d02620655c
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Working on F12 nb
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2019-12-20 16:09:02 +01:00 |
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e7ff462c9b
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Working on F12 notebook
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2019-12-19 19:23:02 +01:00 |
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fade04dda5
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F12 Diagrams to fix + dressing integrals
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2019-12-18 19:04:32 +01:00 |
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3edbf9ca78
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All F12 diagrams OK
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2019-12-18 12:56:35 +01:00 |
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3b22e014b4
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Working on F12 notebook
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2019-12-17 19:03:55 +01:00 |
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efe0be4bb2
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Working on f12 notebook
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2019-12-12 18:41:14 +01:00 |
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e66d790cb7
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Working on notebook
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2019-12-12 16:28:30 +01:00 |
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56b6bb41a6
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Working on F12 notebook
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2019-12-09 19:37:58 +01:00 |
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2e6ccb1770
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Improved F12 Notebook
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2019-12-05 22:45:30 +01:00 |
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e3a0b4a6c0
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Working on f12 notebook
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2019-12-05 16:16:00 +01:00 |
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be8b2d8b2b
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Fixed DIIS
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2019-12-05 15:10:14 +01:00 |
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1db40e023f
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Added images for Notebook
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2019-12-05 09:38:39 +01:00 |
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537c5540c4
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Notebook 0 2 22 and 1 2 22 OK
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2019-12-04 18:13:54 +01:00 |
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e1efc10289
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Notebook
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2019-12-03 18:52:03 +01:00 |
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536cad3098
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Notebook
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2019-12-03 14:40:08 +01:00 |
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c0080617ab
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Fixed bytecode C binding
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2019-12-03 12:25:31 +01:00 |
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a03cf66eab
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Working on nb
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2019-12-03 09:13:57 +01:00 |
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acb2314be4
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Adapt for Notebooks
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2019-12-02 14:58:48 +01:00 |
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1de449b0b9
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-12-02 10:07:53 +01:00 |
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241cd67613
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Makefile OK for notebooks
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2019-11-30 10:41:07 +01:00 |
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6dc872bae9
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Notebook
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2019-11-26 01:08:31 +01:00 |
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f19ddc125f
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-11-25 18:45:27 +01:00 |
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c6d31b809f
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Added SpVec notebook
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2019-11-25 18:44:46 +01:00 |
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bb8654b17c
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Debugging
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2019-11-20 16:42:28 +01:00 |
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2d5e13c1ff
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-11-14 13:00:22 +01:00 |
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35e63bf4fc
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--amend
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2019-11-14 13:00:10 +01:00 |
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28aa42c2f9
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-11-14 10:59:37 +01:00 |
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08e41378dd
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Rephasing
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2019-11-14 10:58:57 +01:00 |
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f93b2fe0a6
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Small optimizations
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2019-11-13 11:07:39 +01:00 |
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36800c6d79
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Fix 3e contributions
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2019-11-05 17:14:37 +01:00 |
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3b372f89e7
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Added three-e contrbutions
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2019-11-05 01:30:55 +01:00 |
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61ba79ee59
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Added three-e contrbutions
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2019-11-04 23:51:47 +01:00 |
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d6dd38d706
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-10-27 21:13:54 +01:00 |
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a1349ea69e
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Changed data structure of sparse_vector
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2019-10-24 23:08:24 +02:00 |
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0462e19117
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Removed duplicated code
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2019-10-24 11:25:49 +02:00 |
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286bcaba5a
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Cleaned code
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2019-10-14 14:16:28 +02:00 |
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dd98ac29fc
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FCIF12 OK
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2019-10-10 02:01:17 +02:00 |
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8b49ac8f77
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Dressed integrals in F12
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2019-10-03 16:58:15 +02:00 |
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72307bcec8
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[@tailcall] statements
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2019-09-10 18:39:14 +02:00 |
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316a3df20d
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Merge lpqsv26:QCaml
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2019-08-26 22:58:50 +02:00 |
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4cfb4cd241
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fixed davidson in f12
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2019-08-26 22:34:41 +02:00 |
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