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2e65943c0b
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Bug corrected in selection tasks
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2017-04-14 12:04:21 +02:00 |
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26c591c183
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Fast davidson
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2017-04-14 11:18:13 +02:00 |
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77f38a94a2
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working on davidson
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2017-04-14 11:09:55 +02:00 |
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6d30e194b8
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working on davidson
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2017-04-13 20:04:35 +02:00 |
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1d6593a288
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pedantic changes
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2017-04-12 19:29:21 +02:00 |
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6469a6547f
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openmp
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2017-04-12 15:39:16 +02:00 |
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7c8506386f
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Same spin OK
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2017-04-02 16:42:32 +02:00 |
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f5903b960c
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Debug in davidson
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2017-04-01 00:14:09 +02:00 |
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60164de0c0
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Accelerated selection
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2017-03-30 01:13:27 +02:00 |
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f8da3159f0
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-03-25 11:57:12 +01:00 |
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3d21999c7e
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ZMQ checks
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2017-03-25 11:57:06 +01:00 |
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1ae57b97f8
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Temporary fix for parallel davdison
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2017-03-25 11:56:08 +01:00 |
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b4395468a1
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Optims davidson
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2017-03-06 18:29:39 +01:00 |
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8da52b8f59
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Fixed communications
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2017-03-03 22:20:57 +01:00 |
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feb9752ecb
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Accelerated distributed Davidson
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2017-03-01 01:19:17 +01:00 |
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9afc82c878
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Less pressure on qp_run when ading tasks
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2017-02-28 22:43:59 +01:00 |
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8b1d083de9
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Memory in Davidson
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2017-02-27 12:31:41 +01:00 |
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9354d7f5f1
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Fixed many bugs
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2017-02-10 03:24:12 +01:00 |
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92d7bbd57e
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Fixed PT2 stoch: fragments broken
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2017-02-10 00:50:37 +01:00 |
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9a7db910d9
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Fixed distributed Davidson
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2017-02-08 20:54:15 +01:00 |
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82772b96c7
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MRCC_selected
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2016-12-29 22:00:41 +01:00 |
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0653c435cd
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Travis
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2016-12-19 14:24:43 +01:00 |
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bbc6065f25
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Improved parallelism in davidson
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2016-12-15 12:10:43 +01:00 |
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c911db7f8e
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Accelerated u0_h_u0
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2016-12-13 12:40:12 +01:00 |
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683189855a
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De-symmetrized u0_H_u0
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2016-12-13 12:29:48 +01:00 |
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c07b0381b7
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Acceleration of Davidson for Nint>1
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2016-12-06 11:31:15 +01:00 |
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cc66ed86db
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Minor changes
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2016-12-03 18:58:07 +01:00 |
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07b48ef2f7
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Updated install scripts
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2016-12-02 12:04:38 +01:00 |
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3c230b42fe
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Introduced davidson_diag_hjj_sjj_mmap
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2016-11-16 10:17:37 +01:00 |
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23e5036718
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Better parallelization of Davidson
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2016-11-14 13:33:36 +01:00 |
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fe54cb2675
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Introduced PT2 energy denomitator provider
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2016-11-11 23:07:58 +01:00 |
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a1a2d88826
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Removed ZMQ parallelization in Davidson
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2016-11-08 16:59:29 +01:00 |
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225c1f607e
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Manu changes
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2016-11-04 17:34:05 +01:00 |
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62e8d1a0ac
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The qp_run queue now pops from the back
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2016-10-18 13:38:45 +02:00 |
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c3a6b5ba6b
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Avoid extra calculation of S2
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2016-10-11 23:42:05 +02:00 |
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7fcb4008de
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Improved parallel davidson
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2016-10-11 22:45:40 +02:00 |
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cde6fd07e3
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merged
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2016-10-10 16:03:56 +02:00 |
|
Yann Garniron
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30eda7b248
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removed OMP - double work
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2016-10-10 14:45:58 +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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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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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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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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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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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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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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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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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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