ffb591f6d7
Fix out-of-bounds
2018-07-27 17:01:00 +02:00
257d7004aa
OpenMP in save_MRCC_wf
2018-07-25 01:13:04 +02:00
1453c46700
Fixed PT2 in FCI_ZMQ
2018-07-03 15:42:52 +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
348a6f9f69
Fixed travis
2018-07-02 14:32:15 +02:00
5627445e6f
Removed rmcc_zmq from tests
2018-06-28 10:38:57 +02:00
7246641fce
type mismatch
2018-06-27 15:54:59 +02:00
9e55a9a2cd
Merge branch 'master' of lpqlx139:quantum_package
2018-06-27 15:24:24 +02:00
256048d24f
Fixed MRCC
2018-06-27 15:20:33 +02:00
df39a9c6b7
Merge branch 'master' of github.com:scemama/quantum_package
...
Conflicts:
ocaml/TaskServer.ml
2018-06-25 14:19:31 +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
52eb8e996a
minor change
2018-06-09 14:35:33 +02:00
6d05caffd5
Memory model
2018-06-08 21:37:08 +02:00
ef92609192
timeouts
2018-06-08 02:09:42 +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
535a3402d8
Adjust ntasks with time
2018-06-06 13:09:30 +02:00
c8ee603667
Increased number of fragments
2018-06-06 10:47:51 +02:00
9f127c40a7
Fixed parallel runs
2018-06-05 22:32:06 +02:00
a4fded893f
Fixed selection
2018-06-05 21:51:24 +02:00
ace711ae14
Parallel bugs fixed
2018-06-05 17:51:10 +02:00
50b12bcacb
L3 weight
2018-05-25 15:03:12 +02:00
a0850d34ad
Merge branch 'master' of github.com:scemama/quantum_package
2018-05-23 13:49:50 +02:00
95893b861d
fragmented selection
2018-05-23 13:49:37 +02:00
e09660ad34
Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
2018-05-23 13:18:48 +02:00
e4dfaa20bd
Minor fix
2018-05-23 13:18:01 +02:00
Yann Garniron
3044e7e72a
removed limit to deterministic set size
2018-05-23 13:13:30 +02:00
72b0c84cb6
Merge branch 'master' into garniron-alpha_factory
2018-05-22 18:14:58 +02:00
e9047e3881
Merge branch 'master' into garniron-alpha_factory
2018-05-22 18:12:48 +02:00
2437bbfe97
MPI bug fixed
2018-05-22 17:09:12 +02:00
470ad73484
Fixed bug in MPI multistate
2018-05-18 23:12:19 +02:00
3d8a1460c9
L3 selection for excited states
2018-05-18 20:36:12 +02:00
Yann Garniron
9823fed7be
merged with master
2018-05-09 15:03:31 +02:00
85bb6ac5f4
Added barycentric PT
2018-04-12 15:49:41 +02:00
f3a79c2316
Barycentric energy
2018-04-12 15:29:44 +02:00
Yann Garniron
c786e9fe58
shifted_bk_slave
2018-03-21 12:06:26 +01:00
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
9ca7b74362
removed set_generators_bitmasks_as_holes_and_particles from dress_zmq
2018-03-20 11:54:37 +01:00
Yann Garniron
ade11beb25
corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk
2018-03-15 17:47:32 +01:00
9fd2a7ef39
Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
...
Conflicts:
plugins/dress_zmq/alpha_factory.irp.f
plugins/dress_zmq/dress_stoch_routines.irp.f
plugins/mrcepa0/mrcc_stoch_routines.irp.f
2018-03-05 17:26:43 +01:00
8f6e7f4a40
Added Bk module
2018-03-05 17:04:26 +01:00
Yann Garniron
1a0f36dfa5
init shiftedbk
2018-03-02 15:29:58 +01:00
Yann Garniron
5150497318
working but super slow mrcc_sto
2018-02-20 15:51:53 +01:00
