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257d7004aa
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OpenMP in save_MRCC_wf
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2018-07-25 01:13:04 +02:00 |
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76cc05f7cd
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Save MRCC WF
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2018-07-24 17:59:14 +02:00 |
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9d51395d8d
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Update ZMQ and fix sBk
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2018-07-17 14:05:23 +02:00 |
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1453c46700
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Fixed PT2 in FCI_ZMQ
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2018-07-03 15:42:52 +02:00 |
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e68bd1f98a
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Added 1/c0^2 weight in selection
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2018-07-03 15:30:26 +02:00 |
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764dced552
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2018-07-03 14:49:43 +02:00 |
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c2ddf7d606
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Updated PT2Stoch
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2018-07-03 14:49:23 +02:00 |
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348a6f9f69
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Fixed travis
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2018-07-02 14:32:15 +02:00 |
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5627445e6f
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Removed rmcc_zmq from tests
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2018-06-28 10:38:57 +02:00 |
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7094bf4b15
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-06-27 16:32:51 +02:00 |
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39913c03fd
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EZFIO
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2018-06-27 16:32:41 +02:00 |
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724cab95f4
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Fixed bound
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2018-06-27 16:31:48 +02:00 |
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7246641fce
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type mismatch
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2018-06-27 15:54:59 +02:00 |
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3f6f7cb19e
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-06-27 15:41:00 +02:00 |
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bceb6f2839
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Fixed Bk
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2018-06-27 15:40:50 +02:00 |
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6c73330855
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Fixed MRCC
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2018-06-27 15:25:12 +02:00 |
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9e55a9a2cd
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Merge branch 'master' of lpqlx139:quantum_package
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2018-06-27 15:24:24 +02:00 |
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256048d24f
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Fixed MRCC
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2018-06-27 15:20:33 +02:00 |
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df39a9c6b7
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
ocaml/TaskServer.ml
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2018-06-25 14:19:31 +02:00 |
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ca263297bf
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Fixed selection
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2018-06-25 14:18:46 +02:00 |
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7f1099f80f
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Merge branch 'LCPQ-master'
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2018-06-25 12:41:22 +02:00 |
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28096c2d83
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Merge branch 'garniron-alpha_factory'
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2018-06-18 18:02:34 +02:00 |
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4e6e5b1c7e
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Merge branch 'alpha_factory' of git://github.com/garniron/quantum_package into garniron-alpha_factory
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2018-06-18 17:57:36 +02:00 |
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f1be78d1a8
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Trying to optimize pt2:
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2018-06-18 09:36:41 +02:00 |
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Thomas Applencourt
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8a562b6b06
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Update qp_convert_qmcpack_to_ezfio.py
Fix too long gms converter
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2018-06-14 15:29:52 -05:00 |
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Kevin Gasperich
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eb8176ee18
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alpha -> beta
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2018-06-12 13:11:57 -05:00 |
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M. Chandler Bennett
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f3f3046563
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Correcting spin-multiplicity
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2018-06-12 09:30:37 -04:00 |
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Yann Garniron
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5b60b4bee1
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syntax error in Generators_CAS
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2018-06-12 14:44:32 +02:00 |
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Kevin Gasperich
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ebcd925114
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change dimension of diagonal_Fock_matrix_mo
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2018-06-11 17:55:20 -05:00 |
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52eb8e996a
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minor change
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2018-06-09 14:35:33 +02:00 |
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6d05caffd5
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Memory model
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2018-06-08 21:37:08 +02:00 |
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ef92609192
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timeouts
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2018-06-08 02:09:42 +02:00 |
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c48623a5c9
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Fixed parallelization bugs
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2018-06-08 01:20:31 +02:00 |
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fe53949f63
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Optimized MPI
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2018-06-07 19:26:57 +02:00 |
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261a8f6dfd
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Accelerated integrals
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2018-06-07 16:20:37 +02:00 |
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c46635c5ed
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Tuning
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2018-06-06 21:21:42 +02:00 |
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535a3402d8
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Adjust ntasks with time
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2018-06-06 13:09:30 +02:00 |
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c8ee603667
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Increased number of fragments
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2018-06-06 10:47:51 +02:00 |
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9f127c40a7
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Fixed parallel runs
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2018-06-05 22:32:06 +02:00 |
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a4fded893f
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Fixed selection
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2018-06-05 21:51:24 +02:00 |
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ace711ae14
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Parallel bugs fixed
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2018-06-05 17:51:10 +02:00 |
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Yann Garniron
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d903d43443
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psi_det_sorted_gen
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2018-05-25 17:40:27 +02:00 |
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50b12bcacb
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L3 weight
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2018-05-25 15:03:12 +02:00 |
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db6ab659a1
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S2
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2018-05-24 16:19:27 +02:00 |
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5fc2bd19c8
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Fixed Generators_CAS
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2018-05-24 14:12:25 +02:00 |
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4b1a77c5c0
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Iterative sbk, broken
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2018-05-23 18:16:33 +02:00 |
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a0850d34ad
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-05-23 13:49:50 +02:00 |
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95893b861d
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fragmented selection
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2018-05-23 13:49:37 +02:00 |
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bac9f32df1
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10 combs
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2018-05-23 13:48:42 +02:00 |
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e09660ad34
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Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
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2018-05-23 13:18:48 +02:00 |
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