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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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Yann Garniron
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eb5b802bfb
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merged mrcc_sto
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2017-11-20 11:03:58 +01:00 |
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Yann Garniron
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e1fb8eded2
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hardcoded and arbitrary target absolute error for mrcc_zmq
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2017-11-20 10:56:04 +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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Yann Garniron
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159b4ce498
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checkpoints were triggered at wrong time
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2017-11-07 15:04:12 +01:00 |
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Yann Garniron
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db5d329062
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corrected small bias - better balanced checkpoints
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2017-11-07 11:46:39 +01:00 |
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Yann Garniron
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19f3671775
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checkpointed mrcc_zmq
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2017-11-06 13:18:23 +01:00 |
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Thomas Applencourt
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06e4868d3d
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Fix path
You should never modify the repo directly...
|
2017-10-31 15:49:59 -05:00 |
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Thomas Applencourt
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b0aad99429
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Should fix #215
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2017-10-31 15:41:55 -05:00 |
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d83c9d3712
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Fixed travis
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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
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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
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2017-10-27 12:21:45 +02:00 |
|
Emmanuel Giner
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b447da300e
|
Modifs Manus
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2017-10-27 12:20:00 +02:00 |
|
Yann Garniron
|
d84fbabb8d
|
mrcc_zmq
|
2017-10-27 11:14:22 +02:00 |
|
Yann Garniron
|
2f2840ebb5
|
missing files.......
|
2017-10-23 09:57:33 +02:00 |
|
Yann Garniron
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b5b333904f
|
mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
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2017-10-23 09:56:38 +02:00 |
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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 |
|
Yann Garniron
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70543a965f
|
delta_cancel was uninitialized
|
2017-10-18 15:10:15 +02:00 |
|
Yann Garniron
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59976b6c58
|
experimental (not working) delta_cancel
|
2017-10-17 16:05:51 +02:00 |
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|
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8854eeb457
|
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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|
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2685cc15eb
|
Strong typing
|
2017-10-16 18:09:10 +02:00 |
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|
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0ea730e6f0
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Fixed four_index
|
2017-10-16 17:55:00 +02:00 |
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|
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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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|
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a50663a77a
|
Working on four_idx_zmq
|
2017-10-13 21:10:53 +02:00 |
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|
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561ce296d2
|
Faster four idx transformation
|
2017-10-13 17:32:40 +02:00 |
|
Yann Garniron
|
8803659492
|
missing file...
|
2017-10-12 10:06:25 +02:00 |
|
Yann Garniron
|
df26d62868
|
experimental mrcc_sto
|
2017-10-12 10:05:27 +02:00 |
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|
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24c4dddc2f
|
Aded densify_coefmatrix.irp.f
|
2017-10-09 15:29:58 +02:00 |
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|
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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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|
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06fc8cd8e1
|
Working on truncate_wf
|
2017-10-09 14:14:27 +02:00 |
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|
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026383b429
|
Fixed symlinks
|
2017-10-09 09:46:46 +02:00 |
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|
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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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|
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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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|
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090525748a
|
Four index file missing
|
2017-10-05 19:08:39 +02:00 |
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|
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36bbd61c14
|
Forgot files in FourIdx
|
2017-10-05 18:52:09 +02:00 |
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|
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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 |
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|
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1c58249f53
|
Integrated in main program
|
2017-10-02 11:40:36 +02:00 |
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|
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827e6933d4
|
Commit
|
2017-10-02 09:49:22 +02:00 |
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|
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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 |
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|
|
6965ff1570
|
Symmetry OK
|
2017-09-27 23:13:44 +02:00 |
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|
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ccd4e67357
|
Symmetric transformation OK
|
2017-09-27 16:39:27 +02:00 |
|
