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bfa9fa8637
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Cleaned one-electron integrals
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2018-10-17 18:51:41 +02:00 |
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75790e6972
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Fixed ao_overlap ezfio problem
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2018-10-17 16:16:05 +02:00 |
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6566529ec4
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1e integrals in EZFIO
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2018-10-17 15:56:55 +02:00 |
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ee13470949
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2RDM
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2018-10-16 16:40:04 +02:00 |
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e2b4b1f58d
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Init lindex=0
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2018-10-15 19:04:05 +02:00 |
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fc01113383
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Fixed quicksort openmp
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2018-10-15 14:49:08 +02:00 |
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b3d17a6479
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Fixed quicksort openmp
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2018-10-15 12:16:21 +02:00 |
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22b9eb4fb9
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Fixed bug related to ncache
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2018-10-15 11:33:10 +02:00 |
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665ece19e5
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-10-15 11:20:27 +02:00 |
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3a23f4933e
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FCIdump module updated from @eginer
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2018-10-15 11:18:45 +02:00 |
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d72c1884a1
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Monte Carlo runs in parallel
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2018-10-13 11:48:46 +02:00 |
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a016472d46
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MonteCarlo in parallel
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2018-10-13 00:17:45 +02:00 |
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74858cb943
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Added initiator tasks
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2018-10-12 12:15:37 +02:00 |
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d717a9c138
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Update alpha factory
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2018-10-12 11:58:48 +02:00 |
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f08d29d1a9
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Update alpha factory
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2018-10-12 11:55:04 +02:00 |
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09c0de9054
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Parallelism and static
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2018-10-10 10:28:05 +02:00 |
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651fabe295
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Updated shiftedbk slave
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2018-10-07 20:23:22 +02:00 |
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8d5625b55d
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2018-10-05 23:05:04 +02:00 |
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fadb96856d
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Retry with zmq_abort
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2018-10-05 22:44:15 +02:00 |
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2a54a2e449
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Improved sort
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2018-10-05 10:15:53 +02:00 |
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84db0e88ee
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Added README
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2018-10-04 16:35:54 +02:00 |
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b1473c57c0
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Fix travis
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2018-10-04 16:13:16 +02:00 |
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71264bb8fe
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-10-04 16:12:33 +02:00 |
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62f60d049b
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-10-04 13:49:40 +02:00 |
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40149c7daf
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Improved parallel scaling of Davidson
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2018-10-04 13:17:43 +02:00 |
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600512300c
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Improved parallel scaling of Davidson
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2018-10-04 01:35:24 +02:00 |
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152ba01c17
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Optimized Davidson
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2018-10-04 00:29:30 +02:00 |
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c688c057a8
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Better scaling of Davidson
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2018-10-03 22:44:26 +02:00 |
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0a075913c1
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openmp guided
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2018-10-03 13:43:42 +02:00 |
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d3c74ae300
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Removed extra diagonalization
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2018-10-02 23:03:44 +02:00 |
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d2e3ed360c
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Pack tasks
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2018-10-02 22:48:45 +02:00 |
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b6bcff1ba2
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Accelerated selection
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2018-10-02 21:58:30 +02:00 |
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271b004cfb
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Fixed parallel SBK
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2018-10-02 14:50:37 +02:00 |
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64fd675e3b
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-09-30 22:40:46 +02:00 |
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4994e096cd
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Fragments
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2018-09-30 22:40:34 +02:00 |
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189eb27cec
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Better fragmentation
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2018-09-30 19:33:48 +02:00 |
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554664f8bb
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Fixed tests
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2018-09-29 15:00:48 +02:00 |
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8e74682fc5
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changed default PT2 error
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2018-09-29 01:34:28 +02:00 |
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3c6e775291
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Fixed tests
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2018-09-29 01:03:25 +02:00 |
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4bd3c9e275
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Fixed MRCC_ZMQ
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2018-09-29 00:43:31 +02:00 |
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6de4260e17
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MRCC fixed
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2018-09-29 00:32:17 +02:00 |
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db10fcceeb
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Working on fix for MRCC but maybe broke ShiftedBk.
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2018-09-28 19:21:55 +02:00 |
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26e51230a8
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-09-28 09:09:39 +02:00 |
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5d6729e927
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Working on mrcc
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2018-09-28 09:09:27 +02:00 |
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67b300b5dd
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Merge branch 'thesis' of git://github.com/garniron/quantum_package
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2018-09-27 14:51:39 +02:00 |
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Yann Garniron
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65765b9261
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to be cleaned - addition mrcc
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2018-09-27 14:32:41 +02:00 |
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Yann Garniron
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1d6de29c46
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removed debug
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2018-09-27 12:11:04 +02:00 |
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Yann Garniron
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c8d64668d0
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same as previous but including the files
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2018-09-27 12:09:05 +02:00 |
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Yann Garniron
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e1c84a8b1c
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thesis-like mrcc
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2018-09-27 11:38:56 +02:00 |
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04d810ed6f
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Removed unused use
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2018-09-26 18:40:23 +02:00 |
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