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c24c13a876
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Fixed openmp private/public bug in MRCC
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2016-10-10 14:48:49 +02:00 |
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f82137ca36
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Fixed : Forgot argument in davidson function
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2016-10-09 23:25:24 +02:00 |
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4e829fd4b8
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Corrected bug
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2016-10-09 23:00:14 +02:00 |
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617809538e
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Removed prints
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2016-10-09 22:56:16 +02:00 |
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126ae40305
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Reduced memory
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2016-10-09 22:51:40 +02:00 |
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de4cf9e3e1
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Removed OpenMP in davidson
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2016-10-09 00:11:50 +02:00 |
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256e2e6eae
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/Full_CI_ZMQ/selection_slave.irp.f
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2016-10-08 21:48:30 +02:00 |
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bd9a93abc9
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Selection only or selection+davidson helper
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2016-10-08 21:44:47 +02:00 |
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12407798c9
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Merge branch 'garniron-master': Davidson OpenMP
Conflicts:
src/Davidson/davidson_parallel.irp.f
src/Davidson/u0Hu0.irp.f
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2016-10-08 21:42:43 +02:00 |
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Yann Garniron
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874e6845f0
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updated selection_slave
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2016-10-08 19:35:30 +02:00 |
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Yann Garniron
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c3dd90e199
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davidson locally reduces task results
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2016-10-08 19:21:53 +02:00 |
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Yann Garniron
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e6b528fe03
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openMP davidson slave
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2016-10-08 00:39:55 +02:00 |
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4ea46f2b58
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Add Titanium image
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2016-10-07 21:06:11 +02:00 |
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Anthony Scemama
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09b7ed45da
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Update README.md
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2016-10-07 21:00:10 +02:00 |
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bcade01e46
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Added Titanium image
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2016-10-07 20:58:30 +02:00 |
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497e3fff84
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Updated travis.yml
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2016-10-07 20:06:43 +02:00 |
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51406760cd
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Updated travis.yml file
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2016-10-07 19:55:09 +02:00 |
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fc90d61d5e
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Fixed H_u_0_nstates N_st /= N_states_diag
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2016-10-07 19:51:08 +02:00 |
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2b5c93a58a
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Fixed tests
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2016-10-07 19:45:25 +02:00 |
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Yann Garniron
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77015118d7
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beta-beta now distributed in davidson
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2016-10-07 14:14:26 +02:00 |
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Yann Garniron
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dbc7c3cb2c
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merged with scemama/master
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2016-10-07 13:53:41 +02:00 |
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a10c1f144b
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Allow fci_zmq to select 0 determinants for PT2
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2016-10-07 12:27:30 +02:00 |
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b75e7dd2c2
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Fixed bug of dimensions in davidson
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2016-10-07 12:22:43 +02:00 |
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Yann Garniron
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1b63438d68
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selection_slave does parallel davidson - unstable on fast iterations
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2016-10-07 09:57:14 +02:00 |
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f7a2710f5c
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Corrected bug in transposed collector
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2016-10-07 09:46:59 +02:00 |
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693604d338
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Improve parallel davidson
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2016-10-07 00:42:03 +02:00 |
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1de02c46e6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-06 17:39:23 +02:00 |
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8c8a571399
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Corrected bug in pseudo
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2016-10-06 17:39:15 +02:00 |
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c2ccbad730
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Repaired broken tests
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2016-10-06 17:00:20 +02:00 |
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e7375d1b9a
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Increased task sizes
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2016-10-06 16:39:34 +02:00 |
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311df93d20
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Corrected N_states N_states_diag i parallel davidson
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2016-10-06 14:35:43 +02:00 |
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e0e1b22a51
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Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
src/ZMQ/utils.irp.f
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2016-10-06 12:50:21 +02:00 |
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Yann Garniron
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c5ad63ac0f
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bad flag -O0 in ifort.cfg
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2016-10-06 11:07:39 +02:00 |
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Yann Garniron
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e2154fb892
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corrected ZMQ bug - removed stack array
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2016-10-06 10:54:40 +02:00 |
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Yann Garniron
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1afee06817
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a davidson task is a range of blocks
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2016-10-06 09:54:52 +02:00 |
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16972acba6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-06 00:36:17 +02:00 |
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2a53df423f
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Added qp_create_guess
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2016-10-06 00:36:05 +02:00 |
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Anthony Scemama
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05440a60b7
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Merge pull request #39 from garniron/master
Parallel Davidson
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2016-10-05 19:30:14 +02:00 |
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Yann Garniron
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7cc21bc38d
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need to touch dav_size before filling dav_det for ifort
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2016-10-05 11:27:35 +02:00 |
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Yann Garniron
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32e578c261
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further microlisting splash_pq and spot_isinwf
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2016-10-05 10:10:28 +02:00 |
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e521ea9beb
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-05 09:09:16 +02:00 |
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Yann Garniron
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f46b9ebe87
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optimized davidson_process
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2016-10-04 15:29:53 +02:00 |
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Yann Garniron
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71c84f78f1
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cleaning + microlisted splash_pq
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2016-10-04 15:08:13 +02:00 |
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Yann Garniron
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b49085733a
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bug with fci_zmq with N_states > 1
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2016-10-04 11:30:49 +02:00 |
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Yann Garniron
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ebc1707235
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forgot to add davidson_slave
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2016-10-04 10:05:15 +02:00 |
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d8ac4af89d
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removed disconnect messages
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2016-10-04 10:02:07 +02:00 |
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Yann Garniron
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77f34c67ad
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some cleaning
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2016-10-04 09:52:41 +02:00 |
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Yann Garniron
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eaaf864f28
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incorrect nproc in davidson
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2016-10-03 14:48:43 +02:00 |
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Yann Garniron
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74ffa71dc6
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fci_zmq with N_states > 1
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2016-10-03 14:30:13 +02:00 |
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Yann Garniron
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521c37add9
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davidson_slave sparse output
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2016-10-03 14:02:26 +02:00 |
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