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9660eed87f
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Preparing tests for Erf integrals
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2020-03-26 16:24:41 +01:00 |
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3901749698
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-03-10 11:03:53 +01:00 |
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f2b71bff7b
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Improved FCI and CAS
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2020-02-27 01:02:00 +01:00 |
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873342f8ed
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Improved FCI program
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2020-02-20 23:27:45 +01:00 |
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4e8efef264
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Added ScreenedERI
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2020-02-17 19:45:53 +01:00 |
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01b56ea5f8
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Removed Schwarz screening in f12
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2020-02-06 19:36:57 +01:00 |
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2408ef9268
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Introduce Schwarz in F12
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2020-02-06 18:56:34 +01:00 |
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cd3304aef8
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Fixed parser
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2020-02-06 11:10:18 +01:00 |
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daa408fc9c
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Improved parallelism in F12
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2020-02-05 23:32:55 +01:00 |
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6e6ef8df2d
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MPI improved and 3-electron F12 optimized
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2020-02-05 17:41:57 +01:00 |
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13fcc8e6fa
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Improved GAMESS/US parser
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2020-02-05 12:15:47 +01:00 |
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a2859ad69c
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Use Patched version of ocamlmpi
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2020-02-04 11:46:24 +01:00 |
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774d977d99
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Parallel debugging
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2020-02-03 17:35:59 +01:00 |
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8f496ddb44
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Merge branch 'master' of lpqlx139:~/QCaml
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2020-02-03 13:14:54 +01:00 |
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7c52629c6b
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Fixed serial code
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2020-01-28 17:57:29 +01:00 |
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7808e28ae7
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Working on MPI
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2020-01-23 21:24:05 +01:00 |
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b0135a48f4
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Merge branch 'master' of lpqlx139:~/QCaml
Conflicts:
MOBasis/HF12.ml
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2020-01-23 17:31:18 +01:00 |
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eabc940ab2
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Debugging
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2020-01-23 17:30:23 +01:00 |
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e9d3d9a1f4
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Added Parallel.InterNode
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2020-01-23 17:30:01 +01:00 |
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3dcaa33db6
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Fixed MPI Broadcast in FCI-f12
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2020-01-21 22:31:30 +01:00 |
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b8b1d3e1e0
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Array access optimization (4idx)
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2020-01-21 21:27:40 +01:00 |
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41cfd3e6d4
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Debug
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2020-01-21 17:43:59 +01:00 |
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a72fb7e29e
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Forgot file
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2020-01-21 17:14:13 +01:00 |
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feb0c106e3
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Image
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2020-01-21 17:13:44 +01:00 |
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Anthony Scemama
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2e8a7b9945
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Update README.md
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2020-01-21 10:27:40 +00:00 |
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Anthony Scemama
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b4f8aeff86
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Update README.rst
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2020-01-21 10:25:36 +00:00 |
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Anthony Scemama
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bf4ba16bd2
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Update README.rst
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2020-01-21 10:21:49 +00:00 |
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7e00ae0c12
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Added logos
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2020-01-21 11:17:51 +01:00 |
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3991f7e212
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Revert changes + make clean
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2020-01-20 09:42:16 +01:00 |
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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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