Thomas Applencourt
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5006801b43
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Merge pull request #214 from scemama/master
Bug in MO integrals cache fixed
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2017-10-20 14:51:26 -05:00 |
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80e5819658
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Bug in MO cache
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2017-10-20 16:08:41 +02:00 |
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Yann Garniron
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70543a965f
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delta_cancel was uninitialized
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2017-10-18 15:10:15 +02:00 |
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Yann Garniron
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59976b6c58
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experimental (not working) delta_cancel
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2017-10-17 16:05:51 +02:00 |
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8854eeb457
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Fixed four-idx
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2017-10-16 22:47:18 +02:00 |
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7db4bf509b
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Fixed tests
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2017-10-16 18:28:54 +02:00 |
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2685cc15eb
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Strong typing
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2017-10-16 18:09:10 +02:00 |
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0ea730e6f0
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Fixed four_index
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2017-10-16 17:55:00 +02:00 |
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c09713b4b4
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Minor changes
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2017-10-16 15:06:24 +02:00 |
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27b8b4d736
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Commented Remove_duplicates
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2017-10-14 01:25:43 +02:00 |
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a50663a77a
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Working on four_idx_zmq
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2017-10-13 21:10:53 +02:00 |
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561ce296d2
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Faster four idx transformation
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2017-10-13 17:32:40 +02:00 |
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Yann Garniron
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8803659492
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missing file...
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2017-10-12 10:06:25 +02:00 |
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Yann Garniron
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df26d62868
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experimental mrcc_sto
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2017-10-12 10:05:27 +02:00 |
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24c4dddc2f
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Aded densify_coefmatrix.irp.f
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2017-10-09 15:29:58 +02:00 |
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98191ae1ea
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-10-09 14:19:33 +02:00 |
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06fc8cd8e1
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Working on truncate_wf
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2017-10-09 14:14:27 +02:00 |
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026383b429
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Fixed symlinks
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2017-10-09 09:46:46 +02:00 |
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e367abcd37
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Merge branch 'master' of /export/home/garniron/quantum_package
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2017-10-09 09:10:26 +02:00 |
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7ac793cc52
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Working on truncate_wf
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2017-10-06 15:41:44 +02:00 |
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Yann Garniron
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b5750ed87b
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not very efficient but working mrsc2
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2017-10-06 13:05:57 +02:00 |
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090525748a
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Four index file missing
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2017-10-05 19:08:39 +02:00 |
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36bbd61c14
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Forgot files in FourIdx
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2017-10-05 18:52:09 +02:00 |
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f8ee845825
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Fixed Slater's Rules
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2017-10-05 18:48:38 +02:00 |
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574c4f1222
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Four index transformation with DGEMM
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2017-10-02 11:40:41 +02:00 |
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1c58249f53
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Integrated in main program
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2017-10-02 11:40:36 +02:00 |
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827e6933d4
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Commit
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2017-10-02 09:49:22 +02:00 |
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9772a2b7d8
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Four idx almost as fast n 4 cores
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2017-09-28 02:25:11 +02:00 |
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56609e4b3c
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Almost as fast
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2017-09-28 01:10:44 +02:00 |
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6965ff1570
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Symmetry OK
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2017-09-27 23:13:44 +02:00 |
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ccd4e67357
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Symmetric transformation OK
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2017-09-27 16:39:27 +02:00 |
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08460ab6a4
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Merge branch 'master' into develop
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
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2017-09-26 17:33:13 +02:00 |
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2ac2853f5c
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Four index
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2017-09-26 15:17:45 +02:00 |
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9e791e52d2
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read_integrals
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2017-09-26 14:54:18 +02:00 |
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2f82cb4ad7
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Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
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2017-09-26 09:25:41 +02:00 |
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42c7cf31b7
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Optimized DGEMM
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2017-09-25 23:45:37 +02:00 |
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63af3aa6a2
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OpenMP
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2017-09-25 22:34:56 +02:00 |
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987fc65984
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Introduced DGEMM
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2017-09-25 21:44:04 +02:00 |
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cb1227a9a9
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OK
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2017-09-25 20:23:50 +02:00 |
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fe56560a9c
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Merge branch 'master' into feature/4idx
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
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2017-09-25 19:12:41 +02:00 |
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813d8d5e0f
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-25 18:14:36 +02:00 |
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6b6ca9e7b6
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print_integrals_ao
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2017-09-25 18:14:11 +02:00 |
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b157f952fb
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Optimization in selection
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2017-09-25 14:10:20 +02:00 |
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f09bd45885
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Optimization in selection
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2017-09-25 13:23:26 +02:00 |
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Thomas Applencourt
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b4f518f44d
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Merge pull request #213 from scemama/master
Bug fixes and OCaml 4.04
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2017-09-20 09:59:11 -05:00 |
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9776667a3a
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README
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2017-09-20 12:48:37 +02:00 |
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f3501a2eda
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Added qp_find_pi_space.ml
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2017-09-19 18:59:32 +02:00 |
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c8f676166b
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-14 19:53:57 +02:00 |
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873112cb84
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Fixed overlap in Ocaml
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2017-09-14 19:35:38 +02:00 |
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458bda7ee0
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-14 19:34:58 +02:00 |
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