LCPQ/quantum_package
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Code Issues Releases Wiki Activity
2,779 Commits 6 Branches 5 Tags 93 MiB
f61661a832
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1082 Commits

Author SHA1 Message Date
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
Yann Garniron
46450f0826 compute sum of alpha2 2018-04-10 14:25:28 +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
Yann Garniron
611137fad0 undressing without s2_eig 2018-03-23 11:06:52 +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
Yann Garniron
8b7cb82cf8 bias when pt2_stoch does full computation 2018-03-20 13:37:05 +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
5dabd614f8 Bk 2018-03-07 19:01:19 +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
bc626377f3 shiftedbk not working - may be removed later 2018-03-05 12:43:31 +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
c9416a5a68 Comment to clarify Selectors_CASSD 2018-02-28 16:12:46 +01:00
Anthony Scemama
005137061e @eginer 's generators_CAS 2018-02-28 15:28:34 +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
381c985999 mrcc_sto bug for multistate 2018-02-22 14:05:45 +01:00
Yann Garniron
b177ee3f51 missing files + small optimisation 2018-02-22 13:41:11 +01:00
Anthony Scemama
8524f43715 Fixed dependencies in modules 2018-02-21 16:45:51 +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
55a3af4190 Merge branch 'master' of https://github.com/scemama/quantum_package into alpha_factory 2018-02-19 17:16:31 +01:00
Yann Garniron
10ffd8f789 non-working mrcc_sto 2018-02-19 17:15:59 +01:00
Anthony Scemama
187d7dc66f Moved DavidsonDressed in plugins 2018-02-19 15:14:17 +01:00
Anthony Scemama
218f39770c Cleaning 2018-02-16 17:29:24 +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
7cd8ea50f5 Merge branch 'master' of https://github.com/scemama/quantum_package 2018-02-12 14:00:56 +01:00
Anthony Scemama
ee53802402 Moved DavdisonDressed in plugins 2018-02-09 19:32:04 +01:00
Anthony Scemama
d8b94c0473 Fixed travis 2018-02-09 17:59:50 +01:00
Anthony Scemama
572639e632 Renaming of modules 2018-02-09 17:19:23 +01:00