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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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e4dfaa20bd
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Minor fix
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2018-05-23 13:18:01 +02:00 |
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Yann Garniron
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3044e7e72a
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removed limit to deterministic set size
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2018-05-23 13:13:30 +02:00 |
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9245c090e2
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debugging
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2018-05-22 19:11:10 +02:00 |
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72b0c84cb6
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Merge branch 'master' into garniron-alpha_factory
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2018-05-22 18:14:58 +02:00 |
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e9047e3881
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Merge branch 'master' into garniron-alpha_factory
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2018-05-22 18:12:48 +02:00 |
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2437bbfe97
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MPI bug fixed
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2018-05-22 17:09:12 +02:00 |
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470ad73484
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Fixed bug in MPI multistate
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2018-05-18 23:12:19 +02:00 |
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3d8a1460c9
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L3 selection for excited states
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2018-05-18 20:36:12 +02:00 |
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9d84d403c9
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Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
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2018-05-18 10:26:26 +02:00 |
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Yann Garniron
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f45fc46b4f
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multistate shifted_bk
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2018-05-17 16:02:51 +02:00 |
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Yann Garniron
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7cc33f1ab3
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shifted-bk selection iterates
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2018-05-14 13:00:04 +02:00 |
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Yann Garniron
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9823fed7be
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merged with master
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2018-05-09 15:03:31 +02:00 |
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b6c3eccf7e
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python2
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2018-05-07 23:43:35 +02:00 |
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8461e74ed0
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Fixed reading MOs
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2018-05-07 23:30:32 +02:00 |
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93744c23c9
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-05-07 15:52:56 +02:00 |
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5f01696640
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-05-07 15:51:07 +02:00 |
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8ee9f7ed9b
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truncate_wf_spin
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2018-05-07 15:51:02 +02:00 |
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4e55e36260
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Barycentric
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2018-05-07 15:21:28 +02:00 |
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