Yann Garniron
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0d91b9310a
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timestamp of first pull
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2018-09-04 14:35:04 +02:00 |
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Yann Garniron
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34d9fa0165
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potential numerical precision bug
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2018-09-04 14:27:10 +02:00 |
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Yann Garniron
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9a0f900d8c
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tests if teeth can be built
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2018-09-04 14:09:51 +02:00 |
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Yann Garniron
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dda0dc34df
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corrected pt2_find_sample
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2018-09-03 17:48:04 +02:00 |
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Yann Garniron
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a521f0cb82
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tasks get by batches of Nproc
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2018-09-03 16:08:02 +02:00 |
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Yann Garniron
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997a5a1265
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buffered task_id send
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2018-09-03 14:18:04 +02:00 |
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Yann Garniron
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99ea7948e0
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unbalanced fragmentation
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2018-09-03 12:29:12 +02:00 |
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Yann Garniron
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abb3b7e08b
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overflow of pt2_J
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2018-09-02 17:18:44 +02:00 |
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Yann Garniron
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8df49f394b
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removed useless computation of intermediate checkpoints
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2018-09-02 15:58:48 +02:00 |
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Yann Garniron
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4ba5b79eb3
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dressing only sent for chosen checkpoint
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2018-09-02 15:53:13 +02:00 |
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Yann Garniron
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a4a6a69459
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cumulative dot_F
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2018-09-01 17:01:56 +02:00 |
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Yann Garniron
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6a7f04cb79
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simpler purge
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2018-09-01 16:58:07 +02:00 |
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Yann Garniron
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168ca2f2e2
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task list optimized
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2018-08-31 21:07:01 +02:00 |
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Yann Garniron
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de4a0d0caf
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removed print
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2018-08-31 18:57:03 +02:00 |
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Yann Garniron
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fee31d4e3e
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dress fragmentation
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2018-08-31 18:56:23 +02:00 |
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Yann Garniron
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02893a419d
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bug in blocked search - replaced with thesis version
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2018-08-31 15:52:16 +02:00 |
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Yann Garniron
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bb6e073cf1
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ungodly hack to prevent double providing
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2018-08-30 21:24:45 +02:00 |
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Yann Garniron
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0609e8c627
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debugging
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2018-08-30 20:52:05 +02:00 |
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Yann Garniron
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a254fdd7cf
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parallel bug
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2018-08-30 15:24:07 +02:00 |
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Yann Garniron
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2a6c1941d4
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corrected when relative_error=0d0
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2018-08-30 11:43:11 +02:00 |
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Yann Garniron
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bac039bdf1
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relative error 1d-5
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2018-08-30 10:58:17 +02:00 |
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Yann Garniron
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aae9d203ec
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potential fragmentation bug
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2018-08-30 10:07:02 +02:00 |
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Yann Garniron
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ad69f39f99
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dress_zmq re-implemented
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2018-08-29 20:54:58 +02:00 |
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Yann Garniron
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d78f64732a
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pt2_stoch re-implemented
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2018-08-29 11:30:19 +02:00 |
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Yann Garniron
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4b9b54e19a
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removed test for phase_mask_bit
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2018-08-28 10:24:38 +02:00 |
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74e559c85a
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Fixed full_ijkl_bitmask
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2018-08-07 18:02:58 +02:00 |
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Yann Garniron
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3abccca5e3
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phasemask_bit
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2018-08-03 23:44:05 +02:00 |
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9dd31d4190
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Fixed mrcepa0 tests
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2018-07-30 19:37:36 +02:00 |
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6caf7a2353
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Truncate CISD coefs to 1.e-12
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2018-07-30 19:27:41 +02:00 |
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df90b9fe98
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Fixed CISD
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2018-07-30 19:17:27 +02:00 |
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7298ba2b66
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MRCC Almost corrected
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2018-07-30 16:37:51 +02:00 |
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ffb591f6d7
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Fix out-of-bounds
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2018-07-27 17:01:00 +02:00 |
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92b9515f24
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Removed traceback
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2018-07-27 11:48:50 +02:00 |
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93f1f74108
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Removed traceback
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2018-07-27 11:38:34 +02:00 |
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6fa4aec346
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Updated f77zmq install
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2018-07-27 11:09:39 +02:00 |
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ce97573105
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-07-27 11:08:11 +02:00 |
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18b64d7bc4
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Fixed tests
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2018-07-27 11:04:30 +02:00 |
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0b9392e7f4
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2018-07-26 11:31:58 +02:00 |
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eede4e24d3
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Fixed ijkl bitmask
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2018-07-26 11:31:36 +02:00 |
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62257c95f4
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Max iterations for dressing
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2018-07-25 11:48:12 +02:00 |
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907d41d697
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save_MRCC_wf acceleration
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2018-07-25 01:34:20 +02:00 |
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257d7004aa
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OpenMP in save_MRCC_wf
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2018-07-25 01:13:04 +02:00 |
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76cc05f7cd
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Save MRCC WF
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2018-07-24 17:59:14 +02:00 |
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6c1040c766
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Added 6-31g+
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2018-07-17 14:42:15 +02:00 |
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9d51395d8d
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Update ZMQ and fix sBk
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2018-07-17 14:05:23 +02:00 |
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5753d340c8
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Restored convert_to_cartesian in resultsFile
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2018-07-03 16:22:07 +02:00 |
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1453c46700
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Fixed PT2 in FCI_ZMQ
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2018-07-03 15:42:52 +02:00 |
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5a9b3a3f51
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Fixed GAMESS interface
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2018-07-03 15:37:05 +02:00 |
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e68bd1f98a
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Added 1/c0^2 weight in selection
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2018-07-03 15:30:26 +02:00 |
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764dced552
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2018-07-03 14:49:43 +02:00 |
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