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9fd2a7ef39
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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
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2018-03-05 17:26:43 +01:00 |
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8f6e7f4a40
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Added Bk module
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2018-03-05 17:04:26 +01:00 |
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Yann Garniron
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1a0f36dfa5
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init shiftedbk
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2018-03-02 15:29:58 +01:00 |
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Yann Garniron
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5150497318
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working but super slow mrcc_sto
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2018-02-20 15:51:53 +01:00 |
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187d7dc66f
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Moved DavidsonDressed in plugins
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2018-02-19 15:14:17 +01:00 |
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572639e632
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Renaming of modules
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2018-02-09 17:19:23 +01:00 |
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5f6349e7ac
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Generalized Davdison for dressed methods
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2018-02-08 17:48:47 +01:00 |
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5d0dbb304a
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Memo
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2018-01-11 10:08:11 +01:00 |
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9103c6cf52
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Fixed multi-state
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2018-01-10 18:55:08 +01:00 |
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60ecb0006f
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Fixed memory leak in 4idx
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2017-12-12 15:28:27 +01:00 |
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2b1d6bc9fc
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Cleaning
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2017-12-08 09:45:18 +01:00 |
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4f0a90bf6a
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Fixed EZFIO
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2017-12-07 10:25:36 +01:00 |
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97297f68a8
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FCI with NOS
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2017-12-07 10:02:59 +01:00 |
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d98805b3e5
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Added ZMQ 4idx
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2017-12-05 18:54:10 +01:00 |
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0c190934a8
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Format in pseudo
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2017-12-01 13:27:34 +01:00 |
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2e5752f8f5
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Parallelism OK with 50 nodes
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2017-11-29 19:10:27 +01:00 |
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db0e74bf37
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Replace subs by funcs in ZMQ
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2017-11-29 17:28:55 +01:00 |
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4a7a80679b
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Control in put/get
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2017-11-29 13:53:24 +01:00 |
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140a8e30fd
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Added control ID in zmq_state
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2017-11-29 12:49:26 +01:00 |
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e4080ce676
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Fixed CAS_SD
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2017-11-28 18:20:26 +01:00 |
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c476aa1159
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MPI with I/O
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2017-11-28 14:20:17 +01:00 |
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68967d2101
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Improved Parallelism
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2017-11-27 23:18:18 +01:00 |
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a9aeda4958
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Packed tasks for PT2 stoch
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2017-11-27 19:44:29 +01:00 |
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5fcb1e455e
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FIxed travis
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2017-11-27 16:31:00 +01:00 |
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1705a29815
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Fixed travis
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2017-11-27 13:43:05 +01:00 |
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0df48e6b15
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Cleaning
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2017-11-27 11:28:16 +01:00 |
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3aeff1b2b1
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Fixed MPI parallelism
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2017-11-27 00:09:25 +01:00 |
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d6ac6e6e73
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Debugging
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2017-11-26 11:15:58 +01:00 |
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9a0654c17d
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Error messages
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2017-11-24 01:02:53 +01:00 |
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11913e211c
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MPI_SUCCESS
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2017-11-23 18:07:24 +01:00 |
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e111130454
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MPI broadcast works
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2017-11-23 12:17:47 +01:00 |
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e55a1565e8
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MPI test is OK
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2017-11-23 10:35:13 +01:00 |
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6f68bc69e9
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Final print
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2017-11-22 16:23:56 +01:00 |
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38831926db
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Final print
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2017-11-22 16:21:16 +01:00 |
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66930be4c4
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Print
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2017-11-21 17:20:18 +01:00 |
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32614df72b
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Fixed multi-state
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2017-11-21 15:52:16 +01:00 |
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c63d4255d7
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Added exrtapolation
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2017-11-21 15:40:04 +01:00 |
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cd3c13077a
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Multi-state PT2
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2017-11-21 14:53:32 +01:00 |
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a290736145
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Fixed PT2 stoch multistate
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2017-11-21 10:43:38 +01:00 |
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14eb5b4a42
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Multi-state PT2 OK
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2017-11-20 15:19:00 +01:00 |
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d83c9d3712
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Fixed travis
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2017-10-30 16:21:26 +01:00 |
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8826ba9c2d
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Fixed travis
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2017-10-30 15:35:55 +01:00 |
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Emmanuel Giner
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301b459f1b
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Merge http://github.com/scemama/quantum_package
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2017-10-27 12:21:45 +02:00 |
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Emmanuel Giner
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b447da300e
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Modifs Manus
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2017-10-27 12:20:00 +02:00 |
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06fc8cd8e1
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Working on truncate_wf
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2017-10-09 14:14:27 +02:00 |
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7ac793cc52
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Working on truncate_wf
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2017-10-06 15:41:44 +02:00 |
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f8ee845825
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Fixed Slater's Rules
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2017-10-05 18:48:38 +02:00 |
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1c58249f53
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Integrated in main program
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2017-10-02 11:40:36 +02:00 |
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827e6933d4
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Commit
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2017-10-02 09:49:22 +02:00 |
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b157f952fb
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Optimization in selection
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2017-09-25 14:10:20 +02:00 |
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