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Commit Graph

1951 Commits

Author SHA1 Message Date
617809538e Removed prints 2016-10-09 22:56:16 +02:00
126ae40305 Reduced memory 2016-10-09 22:51:40 +02:00
Yann Garniron
b167dcebef reduced synchronization in davidson_process 2016-10-09 15:03:56 +02:00
de4cf9e3e1 Removed OpenMP in davidson 2016-10-09 00:11:50 +02:00
256e2e6eae Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	plugins/Full_CI_ZMQ/selection_slave.irp.f
2016-10-08 21:48:30 +02:00
bd9a93abc9 Selection only or selection+davidson helper 2016-10-08 21:44:47 +02:00
12407798c9 Merge branch 'garniron-master': Davidson OpenMP
Conflicts:
	src/Davidson/davidson_parallel.irp.f
	src/Davidson/u0Hu0.irp.f
2016-10-08 21:42:43 +02:00
Yann Garniron
874e6845f0 updated selection_slave 2016-10-08 19:35:30 +02:00
Yann Garniron
c3dd90e199 davidson locally reduces task results 2016-10-08 19:21:53 +02:00
Yann Garniron
e6b528fe03 openMP davidson slave 2016-10-08 00:39:55 +02:00
4ea46f2b58 Add Titanium image 2016-10-07 21:06:11 +02:00
Anthony Scemama
09b7ed45da Update README.md 2016-10-07 21:00:10 +02:00
bcade01e46 Added Titanium image 2016-10-07 20:58:30 +02:00
497e3fff84 Updated travis.yml 2016-10-07 20:06:43 +02:00
51406760cd Updated travis.yml file 2016-10-07 19:55:09 +02:00
fc90d61d5e Fixed H_u_0_nstates N_st /= N_states_diag 2016-10-07 19:51:08 +02:00
2b5c93a58a Fixed tests 2016-10-07 19:45:25 +02:00
Yann Garniron
77015118d7 beta-beta now distributed in davidson 2016-10-07 14:14:26 +02:00
Yann Garniron
dbc7c3cb2c merged with scemama/master 2016-10-07 13:53:41 +02:00
a10c1f144b Allow fci_zmq to select 0 determinants for PT2 2016-10-07 12:27:30 +02:00
b75e7dd2c2 Fixed bug of dimensions in davidson 2016-10-07 12:22:43 +02:00
Yann Garniron
1b63438d68 selection_slave does parallel davidson - unstable on fast iterations 2016-10-07 09:57:14 +02:00
f7a2710f5c Corrected bug in transposed collector 2016-10-07 09:46:59 +02:00
693604d338 Improve parallel davidson 2016-10-07 00:42:03 +02:00
1de02c46e6 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-06 17:39:23 +02:00
8c8a571399 Corrected bug in pseudo 2016-10-06 17:39:15 +02:00
c2ccbad730 Repaired broken tests 2016-10-06 17:00:20 +02:00
e7375d1b9a Increased task sizes 2016-10-06 16:39:34 +02:00
311df93d20 Corrected N_states N_states_diag i parallel davidson 2016-10-06 14:35:43 +02:00
e0e1b22a51 Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
	src/ZMQ/utils.irp.f
2016-10-06 12:50:21 +02:00
Yann Garniron
c5ad63ac0f bad flag -O0 in ifort.cfg 2016-10-06 11:07:39 +02:00
Yann Garniron
e2154fb892 corrected ZMQ bug - removed stack array 2016-10-06 10:54:40 +02:00
Yann Garniron
1afee06817 a davidson task is a range of blocks 2016-10-06 09:54:52 +02:00
16972acba6 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-06 00:36:17 +02:00
2a53df423f Added qp_create_guess 2016-10-06 00:36:05 +02:00
Anthony Scemama
05440a60b7 Merge pull request #39 from garniron/master
Parallel Davidson
2016-10-05 19:30:14 +02:00
Yann Garniron
7cc21bc38d need to touch dav_size before filling dav_det for ifort 2016-10-05 11:27:35 +02:00
Yann Garniron
32e578c261 further microlisting splash_pq and spot_isinwf 2016-10-05 10:10:28 +02:00
e521ea9beb Merge branch 'master' of github.com:scemama/quantum_package 2016-10-05 09:09:16 +02:00
Yann Garniron
f46b9ebe87 optimized davidson_process 2016-10-04 15:29:53 +02:00
Yann Garniron
71c84f78f1 cleaning + microlisted splash_pq 2016-10-04 15:08:13 +02:00
Yann Garniron
b49085733a bug with fci_zmq with N_states > 1 2016-10-04 11:30:49 +02:00
Yann Garniron
ebc1707235 forgot to add davidson_slave 2016-10-04 10:05:15 +02:00
d8ac4af89d removed disconnect messages 2016-10-04 10:02:07 +02:00
Yann Garniron
77f34c67ad some cleaning 2016-10-04 09:52:41 +02:00
Yann Garniron
eaaf864f28 incorrect nproc in davidson 2016-10-03 14:48:43 +02:00
Yann Garniron
74ffa71dc6 fci_zmq with N_states > 1 2016-10-03 14:30:13 +02:00
Yann Garniron
521c37add9 davidson_slave sparse output 2016-10-03 14:02:26 +02:00
Yann Garniron
272482e8fa miniserver when needed - untested 2016-10-03 10:42:47 +02:00
2a0a5f8b6f Fixed assert:BANDON 2016-10-02 23:12:17 +02:00