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 |
|
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 |
|
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 |
|
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
|
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
|
dressing only sent for chosen checkpoint
|
2018-09-02 15:53:13 +02:00 |
|
Yann Garniron
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a4a6a69459
|
cumulative dot_F
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2018-09-01 17:01:56 +02:00 |
|
Yann Garniron
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6a7f04cb79
|
simpler purge
|
2018-09-01 16:58:07 +02:00 |
|
Yann Garniron
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168ca2f2e2
|
task list optimized
|
2018-08-31 21:07:01 +02:00 |
|
Yann Garniron
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de4a0d0caf
|
removed print
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2018-08-31 18:57:03 +02:00 |
|
Yann Garniron
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fee31d4e3e
|
dress fragmentation
|
2018-08-31 18:56:23 +02:00 |
|
Yann Garniron
|
02893a419d
|
bug in blocked search - replaced with thesis version
|
2018-08-31 15:52:16 +02:00 |
|
Yann Garniron
|
bb6e073cf1
|
ungodly hack to prevent double providing
|
2018-08-30 21:24:45 +02:00 |
|
Yann Garniron
|
0609e8c627
|
debugging
|
2018-08-30 20:52:05 +02:00 |
|
Yann Garniron
|
a254fdd7cf
|
parallel bug
|
2018-08-30 15:24:07 +02:00 |
|
Yann Garniron
|
2a6c1941d4
|
corrected when relative_error=0d0
|
2018-08-30 11:43:11 +02:00 |
|
Yann Garniron
|
bac039bdf1
|
relative error 1d-5
|
2018-08-30 10:58:17 +02:00 |
|
Yann Garniron
|
aae9d203ec
|
potential fragmentation bug
|
2018-08-30 10:07:02 +02:00 |
|
Yann Garniron
|
ad69f39f99
|
dress_zmq re-implemented
|
2018-08-29 20:54:58 +02:00 |
|
Yann Garniron
|
d78f64732a
|
pt2_stoch re-implemented
|
2018-08-29 11:30:19 +02:00 |
|
Yann Garniron
|
4b9b54e19a
|
removed test for phase_mask_bit
|
2018-08-28 10:24:38 +02:00 |
|
|
|
74e559c85a
|
Fixed full_ijkl_bitmask
|
2018-08-07 18:02:58 +02:00 |
|
Yann Garniron
|
3abccca5e3
|
phasemask_bit
|
2018-08-03 23:44:05 +02:00 |
|
|
|
9dd31d4190
|
Fixed mrcepa0 tests
|
2018-07-30 19:37:36 +02:00 |
|
|
|
6caf7a2353
|
Truncate CISD coefs to 1.e-12
|
2018-07-30 19:27:41 +02:00 |
|
|
|
df90b9fe98
|
Fixed CISD
|
2018-07-30 19:17:27 +02:00 |
|
|
|
7298ba2b66
|
MRCC Almost corrected
|
2018-07-30 16:37:51 +02:00 |
|
|
|
ffb591f6d7
|
Fix out-of-bounds
|
2018-07-27 17:01:00 +02:00 |
|
|
|
92b9515f24
|
Removed traceback
|
2018-07-27 11:48:50 +02:00 |
|
|
|
93f1f74108
|
Removed traceback
|
2018-07-27 11:38:34 +02:00 |
|
|
|
6fa4aec346
|
Updated f77zmq install
|
2018-07-27 11:09:39 +02:00 |
|
|
|
ce97573105
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-07-27 11:08:11 +02:00 |
|
|
|
18b64d7bc4
|
Fixed tests
|
2018-07-27 11:04:30 +02:00 |
|
|
|
0b9392e7f4
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2018-07-26 11:31:58 +02:00 |
|
|
|
eede4e24d3
|
Fixed ijkl bitmask
|
2018-07-26 11:31:36 +02:00 |
|
|
|
62257c95f4
|
Max iterations for dressing
|
2018-07-25 11:48:12 +02:00 |
|
|
|
907d41d697
|
save_MRCC_wf acceleration
|
2018-07-25 01:34:20 +02:00 |
|
|
|
257d7004aa
|
OpenMP in save_MRCC_wf
|
2018-07-25 01:13:04 +02:00 |
|
|
|
76cc05f7cd
|
Save MRCC WF
|
2018-07-24 17:59:14 +02:00 |
|
|
|
6c1040c766
|
Added 6-31g+
|
2018-07-17 14:42:15 +02:00 |
|
|
|
9d51395d8d
|
Update ZMQ and fix sBk
|
2018-07-17 14:05:23 +02:00 |
|
|
|
5753d340c8
|
Restored convert_to_cartesian in resultsFile
|
2018-07-03 16:22:07 +02:00 |
|
|
|
1453c46700
|
Fixed PT2 in FCI_ZMQ
|
2018-07-03 15:42:52 +02:00 |
|
|
|
5a9b3a3f51
|
Fixed GAMESS interface
|
2018-07-03 15:37:05 +02:00 |
|
|
|
e68bd1f98a
|
Added 1/c0^2 weight in selection
|
2018-07-03 15:30:26 +02:00 |
|
|
|
764dced552
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2018-07-03 14:49:43 +02:00 |
|
|
|
c2ddf7d606
|
Updated PT2Stoch
|
2018-07-03 14:49:23 +02:00 |
|
