LCPQ/quantum_package
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2,810 Commits 6 Branches 5 Tags 93 MiB
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49 Commits

Author SHA1 Message Date
Yann Garniron
d903d43443 psi_det_sorted_gen 2018-05-25 17:40:27 +02:00
Yann Garniron
3044e7e72a removed limit to deterministic set size 2018-05-23 13:13:30 +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
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
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
ebf96776dd Fixed Travis 2018-02-27 19:13:31 +01:00
Anthony Scemama
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
Yann Garniron
10ffd8f789 non-working mrcc_sto 2018-02-19 17:15:59 +01:00
Yann Garniron
95a1cddf43 commented out computation of excitations 2018-02-16 11:50:49 +01:00
Yann Garniron
5bd59241fa removed duplicate determinants - questionable efficiency 2018-02-15 14:07:20 +01:00
Yann Garniron
a828a1c5c8 PQ leaves in alpha_factory - with duplicate determinants 2018-02-15 13:42:55 +01:00
Yann Garniron
9e317da0cb init alpha_factory - mrcc_sto working countdown 2018-02-14 15:21:08 +01:00
Yann Garniron
eacc63624c minilisted dress_zmq - mrcc_sto as unittest 2018-02-14 10:33:11 +01:00
Yann Garniron
66f7019ad1 merge with anthony master 2018-02-12 14:12:25 +01:00
Yann Garniron
5166768d96 merged stash 2018-01-09 13:29:34 +01:00
Yann Garniron
82d37fa2b2 Merge branch 'master' of https://github.com/scemama/quantum_package into stashed 
Conflicts:
	plugins/mrcepa0/mrcc_stoch_routines.irp.f
 2018-01-09 12:20:19 +01:00
Yann Garniron
ff8bc16a9c dress_zmq with null dressing 2017-12-15 16:21:04 +01:00