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5e4d5a62e4
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Randomized multiplet guess
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2016-12-07 20:51:58 +01:00 |
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2dcb4eba0d
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Fixed Pseudo and dummy atoms
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2016-11-29 16:43:36 +01:00 |
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1185d70be7
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Removed all ipc between Fortran and OCaml
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2016-10-18 23:45:44 +02:00 |
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32f9b1a773
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-18 22:50:43 +02:00 |
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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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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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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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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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e7375d1b9a
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Increased task sizes
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2016-10-06 16:39:34 +02:00 |
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e0e1b22a51
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Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
src/ZMQ/utils.irp.f
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2016-10-06 12:50:21 +02:00 |
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Yann Garniron
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1afee06817
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a davidson task is a range of blocks
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2016-10-06 09:54:52 +02:00 |
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2a53df423f
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Added qp_create_guess
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2016-10-06 00:36:05 +02:00 |
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9e5ec756b3
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Fixed Context finalization error in OCaml
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2016-09-27 10:31:08 +02:00 |
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669e5cbd6f
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Put fast davidson in mrcc
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2016-09-27 10:10:39 +02:00 |
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4e7704a7ca
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-09-26 20:35:56 +02:00 |
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a30a00bab9
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Moved n_states_diag
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2016-09-25 23:28:25 +02:00 |
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0112cf20f3
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automatic make -C ocaml
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2016-09-23 09:38:20 +02:00 |
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8ca37e49cf
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Added tool to compute the overlap between wf
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2016-09-22 23:15:21 +02:00 |
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c510c04581
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Bug in verification of Zmatrix corrected
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2016-09-09 00:03:04 +02:00 |
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21a9b30d2d
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Added Zmatrix module
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2016-09-08 22:40:58 +02:00 |
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a6fa9ddd88
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Accelerated queue
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2016-08-02 17:44:41 +02:00 |
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eb15a392be
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No more davidson on clients
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2016-08-01 23:08:22 +02:00 |
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36a6bd01c6
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Removed prints
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2016-08-01 20:03:46 +02:00 |
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eaee625df4
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Almost working
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2016-08-01 17:34:36 +02:00 |
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Yann Garniron
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8da0509c5e
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Massively parallel selection
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2016-08-01 16:05:40 +02:00 |
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42a5b96b0d
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Added Energy to qp_run
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2016-07-28 18:53:24 +02:00 |
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e681b7c37d
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task server with pub socket
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2016-07-26 18:29:52 +02:00 |
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6a35e89755
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-07-15 15:31:23 +02:00 |
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6492f613a1
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Removed debug
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2016-07-15 15:31:16 +02:00 |
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8e02fe0497
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Selection criterion fixed in var_pt2_ratio
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2016-07-05 14:03:03 +02:00 |
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1157e22fab
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Periodic table up to Xe
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2016-07-04 18:25:22 +02:00 |
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61daec6ee6
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Removed all libint stuff
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2016-06-03 11:12:41 +02:00 |
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5da6a5afa1
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Merge branch 'master' into develop
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2016-04-16 21:18:44 +02:00 |
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eec834be96
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Print mask
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2016-04-16 21:18:38 +02:00 |
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b4b8a01be3
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Corrected libint bug
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2016-04-06 21:23:26 +02:00 |
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11493e7082
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Repaired Ocaml installation
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2016-03-29 16:00:02 +02:00 |
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d6b970e8a7
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Auto-generation of libint required files
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2016-03-22 13:28:03 +01:00 |
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6b3ba6a99e
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Fixed QMCPACK bugs (Issue #154)
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2016-03-07 20:13:43 +01:00 |
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8720911ef7
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Fixed QMCPACK bugs
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2016-03-07 19:47:26 +01:00 |
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e1707d4313
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Merge branch 'master' into develop
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2016-03-04 12:19:51 +01:00 |
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46e7005e7b
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Fixed #152
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2016-03-04 12:11:38 +01:00 |
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5dd55ffab9
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Corrected bug in qp_edit determinants
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2016-03-04 11:58:22 +01:00 |
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Thomas Applencourt
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fb0e6a9d86
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Merge pull request #149 from scemama/master
Distributed PT2
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2016-03-04 11:56:02 +01:00 |
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TApplencourt
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590b0d6edb
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Fix qmcpack convert
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2016-02-29 11:26:33 +01:00 |
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b019cd04f0
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Only 10k determinants max in qp_edit
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2016-02-22 23:33:30 +01:00 |
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f71fa7ff6b
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Reduced memory in qp_edit
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2016-02-19 23:53:23 +01:00 |
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32208d35f9
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Using streams in determinants
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2016-02-19 23:46:16 +01:00 |
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e4043cda0d
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Accelerated qp_edit with large multi-determinant wave functions
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2016-02-19 22:16:17 +01:00 |
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21143afb4f
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Fixed #140
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2016-02-19 19:04:03 +01:00 |
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d4357a0042
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Removed qp_edit.ml from repository
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2016-02-19 18:46:46 +01:00 |
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