257d7004aa
OpenMP in save_MRCC_wf
2018-07-25 01:13:04 +02:00
bceb6f2839
Fixed Bk
2018-06-27 15:40:50 +02:00
6c73330855
Fixed MRCC
2018-06-27 15:25:12 +02:00
ca263297bf
Fixed selection
2018-06-25 14:18:46 +02:00
4e6e5b1c7e
Merge branch 'alpha_factory' of git://github.com/garniron/quantum_package into garniron-alpha_factory
2018-06-18 17:57:36 +02:00
Yann Garniron
d903d43443
psi_det_sorted_gen
2018-05-25 17:40:27 +02:00
4b1a77c5c0
Iterative sbk, broken
2018-05-23 18:16:33 +02:00
bac9f32df1
10 combs
2018-05-23 13:48:42 +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
Yann Garniron
3044e7e72a
removed limit to deterministic set size
2018-05-23 13:13:30 +02:00
9245c090e2
debugging
2018-05-22 19:11:10 +02:00
9d84d403c9
Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
2018-05-18 10:26:26 +02:00
Yann Garniron
f45fc46b4f
multistate shifted_bk
2018-05-17 16:02:51 +02:00
Yann Garniron
7cc33f1ab3
shifted-bk selection iterates
2018-05-14 13:00:04 +02:00
Yann Garniron
9823fed7be
merged with master
2018-05-09 15:03:31 +02:00
4e55e36260
Barycentric
2018-05-07 15:21:28 +02:00
Yann Garniron
d5f66787fe
real(4) dressing restored
2018-05-02 14:32:41 +02:00
Yann Garniron
727c9a84cd
improved synchronization
2018-05-01 17:43:46 +02:00
Yann Garniron
c2343ae337
removed barrier at end of checkpoint
2018-05-01 15:08:41 +02:00
Yann Garniron
c14fe5b99f
per checkpoint dressing communication - buggy
2018-05-01 13:16:10 +02:00
Yann Garniron
f61661a832
OMP master
2018-04-30 13:25:58 +02:00
Yann Garniron
9966697ab2
real(4) dressing
2018-04-30 09:33:25 +02:00
Yann Garniron
12e527157c
sparse vectors
2018-04-29 17:09:46 +02:00
Yann Garniron
274bb043c2
reduce tasks
2018-04-27 12:41:39 +02:00
7411dd2891
analyze_wf
2018-04-09 18:34:45 +02:00
Yann Garniron
2e3c54e278
fixed custom buffers
2018-04-04 11:32:27 +02:00
Yann Garniron
4aa4c6c96e
custom buffers in dress_zmq
2018-03-30 18:22:14 +02:00
Yann Garniron
de1b5d6874
further small improvements
2018-03-28 16:23:30 +02:00
Yann Garniron
4394c04728
reduced bandwidth and checkpoint updates
2018-03-27 16:22:14 +02:00
Yann Garniron
a865a842d2
undressing with s2_eig
2018-03-26 13:08:26 +02:00
5a8ab847b9
Multistate dressing OK
2018-03-23 13:47:47 +01:00
Yann Garniron
2bf17db149
unfinished shifted_bk stochastic selection - no undressing
2018-03-22 14:07:20 +01:00
Yann Garniron
c786e9fe58
shifted_bk_slave
2018-03-21 12:06:26 +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
a3d7954faf
removed dress_zmq dependency to MRCC_Utils
2018-03-20 12:08:09 +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
22b2870b9f
corrected assert(N_states>1)
2018-03-01 11:35:00 +01:00
ebf96776dd
Fixed Travis
2018-02-27 19:13:31 +01:00
02ff02256d
Merge branch 'alpha_factory' of github.com:garniron/quantum_package
2018-02-26 19:06:11 +01:00
Yann Garniron
2dc927f80a
wrong ezfio variables were set
2018-02-26 14:18:49 +01:00
Yann Garniron
bd767bbb36
i_h_j_s2 - optimization in mrcc_sto
2018-02-26 11:33:32 +01:00
Yann Garniron
4ddeb5c2e5
minilist indices in psi_det
2018-02-23 14:02:51 +01:00
Yann Garniron
bd1aefc567
det_minilist
2018-02-22 15:29:20 +01:00
Yann Garniron
b177ee3f51
missing files + small optimisation
2018-02-22 13:41:11 +01:00
Yann Garniron
ea99cc29b3
working and less slow mrcc_sto
2018-02-20 17:34:51 +01:00
Yann Garniron
5150497318
working but super slow mrcc_sto
2018-02-20 15:51:53 +01:00
