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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
|
2017-11-23 18:07:24 +01:00 |
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e111130454
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MPI broadcast works
|
2017-11-23 12:17:47 +01:00 |
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5469ba87ea
|
Forgot file
|
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
|
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
|
2017-11-21 17:20:18 +01:00 |
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32614df72b
|
Fixed multi-state
|
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
|
2017-11-21 09:24:39 +01:00 |
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e0bd14a122
|
N_states saved with natorb
|
2017-11-20 15:48:36 +01:00 |
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|
14eb5b4a42
|
Multi-state PT2 OK
|
2017-11-20 15:19:00 +01:00 |
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|
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31557a1180
|
Bohr possible in xyz
|
2017-11-20 12:25:12 +01:00 |
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5b942e2db0
|
Memory leak fixed in 4idx
|
2017-11-17 11:41:47 +01:00 |
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|
d83c9d3712
|
Fixed travis
|
2017-10-30 16:21:26 +01:00 |
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|
8826ba9c2d
|
Fixed travis
|
2017-10-30 15:35:55 +01:00 |
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|
|
c179484238
|
Cleaning
|
2017-10-30 12:26:23 +01:00 |
|
Emmanuel Giner
|
301b459f1b
|
Merge http://github.com/scemama/quantum_package
|
2017-10-27 12:21:45 +02:00 |
|
Emmanuel Giner
|
b447da300e
|
Modifs Manus
|
2017-10-27 12:20:00 +02:00 |
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|
|
80e5819658
|
Bug in MO cache
|
2017-10-20 16:08:41 +02:00 |
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|
|
8854eeb457
|
Fixed four-idx
|
2017-10-16 22:47:18 +02:00 |
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|
|
7db4bf509b
|
Fixed tests
|
2017-10-16 18:28:54 +02:00 |
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|
|
2685cc15eb
|
Strong typing
|
2017-10-16 18:09:10 +02:00 |
|
|
|
0ea730e6f0
|
Fixed four_index
|
2017-10-16 17:55:00 +02:00 |
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|
|
c09713b4b4
|
Minor changes
|
2017-10-16 15:06:24 +02:00 |
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|
|
27b8b4d736
|
Commented Remove_duplicates
|
2017-10-14 01:25:43 +02:00 |
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|
a50663a77a
|
Working on four_idx_zmq
|
2017-10-13 21:10:53 +02:00 |
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|
|
561ce296d2
|
Faster four idx transformation
|
2017-10-13 17:32:40 +02:00 |
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|
|
24c4dddc2f
|
Aded densify_coefmatrix.irp.f
|
2017-10-09 15:29:58 +02:00 |
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|
98191ae1ea
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-10-09 14:19:33 +02:00 |
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|
|
06fc8cd8e1
|
Working on truncate_wf
|
2017-10-09 14:14:27 +02:00 |
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|
|
026383b429
|
Fixed symlinks
|
2017-10-09 09:46:46 +02:00 |
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|
|
e367abcd37
|
Merge branch 'master' of /export/home/garniron/quantum_package
|
2017-10-09 09:10:26 +02:00 |
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|
|
7ac793cc52
|
Working on truncate_wf
|
2017-10-06 15:41:44 +02:00 |
|
Yann Garniron
|
b5750ed87b
|
not very efficient but working mrsc2
|
2017-10-06 13:05:57 +02:00 |
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|
|
090525748a
|
Four index file missing
|
2017-10-05 19:08:39 +02:00 |
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|
|
36bbd61c14
|
Forgot files in FourIdx
|
2017-10-05 18:52:09 +02:00 |
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|
|
f8ee845825
|
Fixed Slater's Rules
|
2017-10-05 18:48:38 +02:00 |
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|
|
574c4f1222
|
Four index transformation with DGEMM
|
2017-10-02 11:40:41 +02:00 |
|
|
|
1c58249f53
|
Integrated in main program
|
2017-10-02 11:40:36 +02:00 |
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|
|
827e6933d4
|
Commit
|
2017-10-02 09:49:22 +02:00 |
|
|
|
9772a2b7d8
|
Four idx almost as fast n 4 cores
|
2017-09-28 02:25:11 +02:00 |
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|
|
56609e4b3c
|
Almost as fast
|
2017-09-28 01:10:44 +02:00 |
|
