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QCaml
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486 Commits 3 Branches 0 Tags 14 MiB
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486 Commits

Author SHA1 Message Date
Anthony Scemama 01b56ea5f8 Removed Schwarz screening in f12 2020-02-06 19:36:57 +01:00
Anthony Scemama 2408ef9268 Introduce Schwarz in F12 2020-02-06 18:56:34 +01:00
Anthony Scemama cd3304aef8 Fixed parser 2020-02-06 11:10:18 +01:00
Anthony Scemama daa408fc9c Improved parallelism in F12 2020-02-05 23:32:55 +01:00
Anthony Scemama 6e6ef8df2d MPI improved and 3-electron F12 optimized 2020-02-05 17:41:57 +01:00
Anthony Scemama 13fcc8e6fa Improved GAMESS/US parser 2020-02-05 12:15:47 +01:00
Anthony Scemama a2859ad69c Use Patched version of ocamlmpi 2020-02-04 11:46:24 +01:00
Anthony Scemama 774d977d99 Parallel debugging 2020-02-03 17:35:59 +01:00
Anthony Scemama 8f496ddb44 Merge branch 'master' of lpqlx139:~/QCaml 2020-02-03 13:14:54 +01:00
Anthony Scemama 7c52629c6b Fixed serial code 2020-01-28 17:57:29 +01:00
Anthony Scemama 7808e28ae7 Working on MPI 2020-01-23 21:24:05 +01:00
Anthony Scemama b0135a48f4 Merge branch 'master' of lpqlx139:~/QCaml 
Conflicts:
	MOBasis/HF12.ml
 2020-01-23 17:31:18 +01:00
Anthony Scemama eabc940ab2 Debugging 2020-01-23 17:30:23 +01:00
Anthony Scemama e9d3d9a1f4 Added Parallel.InterNode 2020-01-23 17:30:01 +01:00
Anthony Scemama 3dcaa33db6 Fixed MPI Broadcast in FCI-f12 2020-01-21 22:31:30 +01:00
Anthony Scemama b8b1d3e1e0 Array access optimization (4idx) 2020-01-21 21:27:40 +01:00
Anthony Scemama 41cfd3e6d4 Debug 2020-01-21 17:43:59 +01:00
Anthony Scemama a72fb7e29e Forgot file 2020-01-21 17:14:13 +01:00
Anthony Scemama feb0c106e3 Image 2020-01-21 17:13:44 +01:00
Anthony Scemama 2e8a7b9945 Update README.md 2020-01-21 10:27:40 +00:00
Anthony Scemama b4f8aeff86 Update README.rst 2020-01-21 10:25:36 +00:00
Anthony Scemama bf4ba16bd2 Update README.rst 2020-01-21 10:21:49 +00:00
Anthony Scemama 7e00ae0c12 Added logos 2020-01-21 11:17:51 +01:00
Anthony Scemama 3991f7e212 Revert changes + make clean 2020-01-20 09:42:16 +01:00
Anthony Scemama a5bde36dcc Fixing bug on mac 2020-01-17 11:26:03 +01:00
Anthony Scemama f865181e9e Updated run_integrals 2020-01-17 10:51:11 +01:00
Anthony Scemama 581897a08e Parallelization in f12 2020-01-13 18:01:47 +01:00
Anthony Scemama 61ac91e572 Added frozen-core option to run 2020-01-13 11:39:40 +01:00
Anthony Scemama e493eb28cd Share memory for f12 arrays 2020-01-13 10:54:08 +01:00
Anthony Scemama a20ec08125 Implemented fast f12 in native code 2020-01-12 00:00:01 +01:00
Anthony Scemama 85a4425a6e Finished F12Fast notebook 2020-01-07 18:47:54 +01:00
Anthony Scemama 42f8edc594 Single excitations OK in fast notebook 2020-01-07 16:45:14 +01:00
Anthony Scemama eebd6c6c6c F12 degree 0 done in notebook 2020-01-06 19:43:55 +01:00
Anthony Scemama d02620655c Working on F12 nb 2019-12-20 16:09:02 +01:00
Anthony Scemama e7ff462c9b Working on F12 notebook 2019-12-19 19:23:02 +01:00
Anthony Scemama fade04dda5 F12 Diagrams to fix + dressing integrals 2019-12-18 19:04:32 +01:00
Anthony Scemama 3edbf9ca78 All F12 diagrams OK 2019-12-18 12:56:35 +01:00
Anthony Scemama 3b22e014b4 Working on F12 notebook 2019-12-17 19:03:55 +01:00
Anthony Scemama efe0be4bb2 Working on f12 notebook 2019-12-12 18:41:14 +01:00
Anthony Scemama e66d790cb7 Working on notebook 2019-12-12 16:28:30 +01:00
Anthony Scemama 56b6bb41a6 Working on F12 notebook 2019-12-09 19:37:58 +01:00
Anthony Scemama 2e6ccb1770 Improved F12 Notebook 2019-12-05 22:45:30 +01:00
Anthony Scemama e3a0b4a6c0 Working on f12 notebook 2019-12-05 16:16:00 +01:00
Anthony Scemama be8b2d8b2b Fixed DIIS 2019-12-05 15:10:14 +01:00
Anthony Scemama 1db40e023f Added images for Notebook 2019-12-05 09:38:39 +01:00
Anthony Scemama 537c5540c4 Notebook 0 2 22 and 1 2 22 OK 2019-12-04 18:13:54 +01:00
Anthony Scemama e1efc10289 Notebook 2019-12-03 18:52:03 +01:00
Anthony Scemama 536cad3098 Notebook 2019-12-03 14:40:08 +01:00
Anthony Scemama c0080617ab Fixed bytecode C binding 2019-12-03 12:25:31 +01:00
Anthony Scemama a03cf66eab Working on nb 2019-12-03 09:13:57 +01:00