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973065319c
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Introduced QR in Davidson
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2016-10-18 19:29:50 +02:00 |
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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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9daced9d3a
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Merge branch 'develop'
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2016-10-18 09:23:10 +02:00 |
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Anthony Scemama
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4694c08979
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Merge pull request #43 from garniron/master
Merge with Garniroy
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2016-10-18 09:22:14 +02:00 |
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85596d9e7a
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Queuing_system.ml pops from the back and adds to the front
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2016-10-17 17:40:51 +02:00 |
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Yann Garniron
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1f4cd4c318
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optimized calculation of inactive amplitudes
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2016-10-17 14:40:09 +02:00 |
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Yann Garniron
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b780a6540a
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bugs in mrcepa0_general and mrcc_utils
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2016-10-14 12:40:29 +02:00 |
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d7b40e6d1f
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Removed core from queuing_system
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2016-10-13 12:32:22 +02:00 |
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5f83602578
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Introduced IPC for qp_run and sub sockets
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2016-10-12 12:09:33 +02:00 |
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e356e97e16
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Introduced qp_run -slave
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2016-10-12 11:26:21 +02:00 |
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garniron
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e1e896dab3
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Merge pull request #18 from scemama/master
Improved parallel Davidson
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2016-10-12 09:43:46 +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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7906976c5a
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Fixed IRP bug
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2016-10-11 23:00:31 +02:00 |
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b4827421ee
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-11 22:46:40 +02:00 |
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fa3ffdd696
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Comments in SVD of MRCC
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2016-10-11 22:46:12 +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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f3a46c55c1
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Fixed selection bug
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2016-10-11 22:44:51 +02:00 |
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9fe84ab137
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Add read_wf to overwrite_with_cas
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2016-10-11 09:44:28 +02:00 |
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d848c76316
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-10 17:20:52 +02:00 |
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6e897584e9
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Bug in integrals
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2016-10-10 17:08:53 +02:00 |
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764a46230f
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Merge
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2016-10-10 17:02:26 +02:00 |
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f11fe50ab6
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Merge
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2016-10-10 16:42:36 +02:00 |
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3050eedc1f
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Comments
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2016-10-10 16:38:06 +02:00 |
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78b453eb73
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Merge branch 'garniron-master'
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2016-10-10 16:04:14 +02:00 |
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cde6fd07e3
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merged
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2016-10-10 16:03:56 +02:00 |
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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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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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Yann Garniron
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61f1e0814a
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better scheduling in davidson_process
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2016-10-10 10:13:57 +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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Yann Garniron
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b167dcebef
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reduced synchronization in davidson_process
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2016-10-09 15:03:56 +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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