256048d24f
Fixed MRCC
2018-06-27 15:20:33 +02:00
ca263297bf
Fixed selection
2018-06-25 14:18:46 +02:00
28096c2d83
Merge branch 'garniron-alpha_factory'
2018-06-18 18:02:34 +02:00
f1be78d1a8
Trying to optimize pt2:
2018-06-18 09:36:41 +02:00
6d05caffd5
Memory model
2018-06-08 21:37:08 +02:00
c48623a5c9
Fixed parallelization bugs
2018-06-08 01:20:31 +02:00
fe53949f63
Optimized MPI
2018-06-07 19:26:57 +02:00
261a8f6dfd
Accelerated integrals
2018-06-07 16:20:37 +02:00
c46635c5ed
Tuning
2018-06-06 21:21:42 +02:00
9f127c40a7
Fixed parallel runs
2018-06-05 22:32:06 +02:00
ace711ae14
Parallel bugs fixed
2018-06-05 17:51:10 +02:00
Yann Garniron
3044e7e72a
removed limit to deterministic set size
2018-05-23 13:13:30 +02:00
Yann Garniron
9823fed7be
merged with master
2018-05-09 15:03:31 +02:00
Yann Garniron
8b7cb82cf8
bias when pt2_stoch does full computation
2018-03-20 13:37:05 +01:00
Anthony Scemama
437df9439d
corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk ( #68 )
...
* corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk
* removed set_generators_bitmasks_as_holes_and_particles from dress_zmq
* removed dress_zmq dependency to MRCC_Utils
2018-03-20 13:11:53 +01:00
Yann Garniron
ade11beb25
corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk
2018-03-15 17:47:32 +01:00
8f6e7f4a40
Added Bk module
2018-03-05 17:04:26 +01:00
9103c6cf52
Fixed multi-state
2018-01-10 18:55:08 +01:00
2b1d6bc9fc
Cleaning
2017-12-08 09:45:18 +01:00
0c190934a8
Format in pseudo
2017-12-01 13:27:34 +01:00
2e5752f8f5
Parallelism OK with 50 nodes
2017-11-29 19:10:27 +01:00
db0e74bf37
Replace subs by funcs in ZMQ
2017-11-29 17:28:55 +01:00
4a7a80679b
Control in put/get
2017-11-29 13:53:24 +01:00
68967d2101
Improved Parallelism
2017-11-27 23:18:18 +01:00
a9aeda4958
Packed tasks for PT2 stoch
2017-11-27 19:44:29 +01:00
0df48e6b15
Cleaning
2017-11-27 11:28:16 +01:00
3aeff1b2b1
Fixed MPI parallelism
2017-11-27 00:09:25 +01:00
d6ac6e6e73
Debugging
2017-11-26 11:15:58 +01:00
e55a1565e8
MPI test is OK
2017-11-23 10:35:13 +01:00
38831926db
Final print
2017-11-22 16:21:16 +01:00
66930be4c4
Print
2017-11-21 17:20:18 +01:00
32614df72b
Fixed multi-state
2017-11-21 15:52:16 +01:00
cd3c13077a
Multi-state PT2
2017-11-21 14:53:32 +01:00
a290736145
Fixed PT2 stoch multistate
2017-11-21 10:43:38 +01:00
14eb5b4a42
Multi-state PT2 OK
2017-11-20 15:19:00 +01:00
d83c9d3712
Fixed travis
2017-10-30 16:21:26 +01:00
8826ba9c2d
Fixed travis
2017-10-30 15:35:55 +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
f8ee845825
Fixed Slater's Rules
2017-10-05 18:48:38 +02:00
827e6933d4
Commit
2017-10-02 09:49:22 +02:00
45cafb9000
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
df92bd52e4
Fixing travis
2017-06-07 21:56:46 +02:00
b2a5d497a0
Cleaning in PT2 stoch
2017-05-30 14:31:41 +02:00
b3e3e926a5
Fixed
2017-05-10 20:56:47 +02:00
e1b090b76b
Fixed selection
2017-05-10 20:42:14 +02:00
859aa648fc
Accelerated selection : no more O(N2)
2017-05-10 15:06:03 +02:00
ed7aeac2f6
Cleaned PT2 stoch
2017-05-10 01:34:29 +02:00
500bf757e3
Introduced Abort Keyword
2017-05-10 00:04:34 +02:00
ff20894479
Simplified PT2 stoch
2017-05-09 23:26:27 +02:00
