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514b13bc2f
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Introduced put/get in OCaml
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2017-11-26 23:47:19 +01:00 |
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d6ac6e6e73
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Debugging
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2017-11-26 11:15:58 +01:00 |
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9a0654c17d
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Error messages
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2017-11-24 01:02:53 +01:00 |
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e09e270a01
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Better error messages
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2017-11-23 21:12:41 +01:00 |
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077e140a9d
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Fixed MPI
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2017-11-23 19:24:42 +01:00 |
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ae1cb2dfd5
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Chunks in broadcast
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2017-11-23 18:43:04 +01:00 |
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11913e211c
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MPI_SUCCESS
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2017-11-23 18:07:24 +01:00 |
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e111130454
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MPI broadcast works
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2017-11-23 12:17:47 +01:00 |
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5469ba87ea
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Forgot file
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2017-11-23 11:16:38 +01:00 |
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b14ccfe5dd
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Merge branch 'feature/mpi' into develop
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2017-11-23 10:36:10 +01:00 |
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e55a1565e8
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MPI test is OK
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2017-11-23 10:35:13 +01:00 |
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334f165ff1
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First MPI tests seem OK
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2017-11-22 17:07:16 +01:00 |
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6f68bc69e9
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Final print
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2017-11-22 16:23:56 +01:00 |
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38831926db
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Final print
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2017-11-22 16:21:16 +01:00 |
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66930be4c4
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Print
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2017-11-21 17:20:18 +01:00 |
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32614df72b
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Fixed multi-state
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2017-11-21 15:52:16 +01:00 |
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c63d4255d7
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Added exrtapolation
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2017-11-21 15:40:04 +01:00 |
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cd3c13077a
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Multi-state PT2
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2017-11-21 14:53:32 +01:00 |
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a290736145
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Fixed PT2 stoch multistate
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2017-11-21 10:43:38 +01:00 |
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ca5f6efc93
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Fixed print in Davdison
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2017-11-21 09:24:39 +01:00 |
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e0bd14a122
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N_states saved with natorb
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2017-11-20 15:48:36 +01:00 |
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14eb5b4a42
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Multi-state PT2 OK
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2017-11-20 15:19:00 +01:00 |
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31557a1180
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Bohr possible in xyz
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2017-11-20 12:25:12 +01:00 |
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5b942e2db0
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Memory leak fixed in 4idx
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2017-11-17 11:41:47 +01:00 |
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d83c9d3712
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Fixed travis
|
2017-10-30 16:21:26 +01:00 |
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8826ba9c2d
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Fixed travis
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2017-10-30 15:35:55 +01:00 |
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c179484238
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Cleaning
|
2017-10-30 12:26:23 +01:00 |
|
Emmanuel Giner
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301b459f1b
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Merge http://github.com/scemama/quantum_package
|
2017-10-27 12:21:45 +02:00 |
|
Emmanuel Giner
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b447da300e
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Modifs Manus
|
2017-10-27 12:20:00 +02:00 |
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80e5819658
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Bug in MO cache
|
2017-10-20 16:08:41 +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
|
2017-10-16 18:28:54 +02:00 |
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2685cc15eb
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Strong typing
|
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
|
2017-10-16 15:06:24 +02:00 |
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27b8b4d736
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Commented Remove_duplicates
|
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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24c4dddc2f
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Aded densify_coefmatrix.irp.f
|
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 |
|
Yann Garniron
|
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
|
2017-10-05 19:08:39 +02:00 |
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36bbd61c14
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Forgot files in FourIdx
|
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
|
2017-10-02 11:40:36 +02:00 |
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