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
187d7dc66f
Moved DavidsonDressed in plugins
2018-02-19 15:14:17 +01:00
572639e632
Renaming of modules
2018-02-09 17:19:23 +01:00
5f6349e7ac
Generalized Davdison for dressed methods
2018-02-08 17:48:47 +01:00
5d0dbb304a
Memo
2018-01-11 10:08:11 +01:00
9103c6cf52
Fixed multi-state
2018-01-10 18:55:08 +01:00
60ecb0006f
Fixed memory leak in 4idx
2017-12-12 15:28:27 +01:00
2b1d6bc9fc
Cleaning
2017-12-08 09:45:18 +01:00
4f0a90bf6a
Fixed EZFIO
2017-12-07 10:25:36 +01:00
97297f68a8
FCI with NOS
2017-12-07 10:02:59 +01:00
