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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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Yann Garniron
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efd37a5adc
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removed useless parameter coef in mrcc_part_dress_1c
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2017-11-21 15:10:52 +01:00 |
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Yann Garniron
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aec9872ccb
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removed delta_ij_cancel
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2017-11-21 14:55:31 +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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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
|
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 |
|
Yann Garniron
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159b4ce498
|
checkpoints were triggered at wrong time
|
2017-11-07 15:04:12 +01:00 |
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Yann Garniron
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db5d329062
|
corrected small bias - better balanced checkpoints
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2017-11-07 11:46:39 +01:00 |
|
Yann Garniron
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19f3671775
|
checkpointed mrcc_zmq
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2017-11-06 13:18:23 +01:00 |
|
Thomas Applencourt
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06e4868d3d
|
Fix path
You should never modify the repo directly...
|
2017-10-31 15:49:59 -05:00 |
|
Thomas Applencourt
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b0aad99429
|
Should fix #215
|
2017-10-31 15:41:55 -05:00 |
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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
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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 |
|
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
|
b5b333904f
|
mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
|
2017-10-23 09:56:38 +02:00 |
|
Thomas Applencourt
|
5006801b43
|
Merge pull request #214 from scemama/master
Bug in MO integrals cache fixed
|
2017-10-20 14:51:26 -05:00 |
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|
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80e5819658
|
Bug in MO cache
|
2017-10-20 16:08:41 +02:00 |
|
Yann Garniron
|
70543a965f
|
delta_cancel was uninitialized
|
2017-10-18 15:10:15 +02:00 |
|
Yann Garniron
|
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
|
2017-10-16 22:47:18 +02:00 |
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|
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7db4bf509b
|
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
|
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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|
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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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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 |
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