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28e6241346
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Working n multipole integrals
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2020-04-19 18:38:14 +02:00 |
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eb2cd547fa
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Added AOBasis.values
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2020-04-19 16:54:26 +02:00 |
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0b1c375fe0
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Added values of ContractedShell
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2020-04-17 00:36:50 +02:00 |
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a7a07bd1d9
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-04-16 19:57:22 +02:00 |
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11151c997e
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Introduced multipole integrals
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2020-04-16 19:49:23 +02:00 |
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a1c29fd3f1
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Fix?
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2020-04-14 15:53:07 +02:00 |
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4dccd121e0
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Envoi Nico
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2020-03-30 18:06:21 +02:00 |
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d92981541e
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-03-27 18:24:18 +01:00 |
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2d1e6672d5
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-03-27 18:24:08 +01:00 |
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c01b984277
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Added missing ERI_lr.ml file
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2020-03-27 18:23:56 +01:00 |
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0e2325bdf4
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Improved EN
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2020-03-27 18:20:56 +01:00 |
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5f0f226e23
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-03-27 18:02:33 +01:00 |
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b3383ac523
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Fixed overflow in Boys
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2020-03-27 18:01:44 +01:00 |
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e7aa4c6ac7
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Fixed overflow in Boys
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2020-03-27 17:58:50 +01:00 |
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4269327046
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Fixed tests
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2020-03-27 15:54:03 +01:00 |
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938935425f
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Erf integrals correct, but mu needs to be checked
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2020-03-26 19:49:29 +01:00 |
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ffcccba188
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map optimizations
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2020-03-26 17:43:11 +01:00 |
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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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