Thomas Applencourt
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f0c30cc7f2
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Update qp_convert_qmcpack_to_ezfio.py
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2016-11-04 16:00:47 -05:00 |
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ab7735e3f3
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Accelerated (7%) access to integrals in PT2
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2016-11-04 19:15:45 +01:00 |
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4aec6f2f00
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Gained 10% by merging selection files
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2016-11-04 18:39:36 +01:00 |
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6f075d8c37
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Repaired map_integrals
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2016-11-04 18:08:20 +01:00 |
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e8e35c8215
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Corrected S2 bug in Davidson of MRCC
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2016-11-04 18:03:32 +01:00 |
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Emmanuel Giner
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c9702efcad
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Merge pull request #3 from scemama/master
Merge with the amazing one
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2016-11-04 17:41:10 +01:00 |
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45f75131f6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-04 17:34:07 +01:00 |
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225c1f607e
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Manu changes
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2016-11-04 17:34:05 +01:00 |
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6cea98112e
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Corrected bug with S2 in davidson
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2016-11-04 17:31:39 +01:00 |
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a5a34a02f1
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Fixed get_ao_bielec_integral
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2016-11-04 14:45:08 +01:00 |
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09ead73dc7
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Improvde Davdison in MRCC
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2016-11-04 00:57:37 +01:00 |
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a592143744
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Working on mrpt
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2016-11-03 12:05:19 +01:00 |
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7769ea536c
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-03 00:31:27 +01:00 |
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33e5b93866
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Corrected bug for excited stated MRCC
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2016-11-03 00:29:49 +01:00 |
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e17e530ce1
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Now compiles with gfortran
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2016-11-02 23:55:19 +01:00 |
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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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Emmanuel Giner
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d13853691a
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conflicts minimized for merge
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2016-11-02 17:39:39 +01:00 |
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Emmanuel Giner
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05e641de97
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warning
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2016-11-02 16:11:13 +01:00 |
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Emmanuel Giner
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124d918021
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forgotten files
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2016-11-02 16:01:01 +01:00 |
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1a6caf66b5
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Corrected print bug for excited states:
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2016-11-02 12:12:36 +01:00 |
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TApplencourt
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25b360a409
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Update documetation...
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2016-11-01 17:07:55 -05:00 |
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TApplencourt
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b207c0ed45
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Add .gitignore
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2016-11-01 16:35:26 -05:00 |
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TApplencourt
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b377e442a6
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Add mising readme
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2016-11-01 16:20:26 -05:00 |
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TApplencourt
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e0666cfbd4
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Add config for knl
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2016-11-01 16:19:44 -05:00 |
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Thomas Applencourt
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4994582619
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Update README.md
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2016-10-31 16:09:52 -05:00 |
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Thomas Applencourt
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a3ed72d0d9
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Update run_tests.sh
'Fix' #173
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2016-10-31 15:33:41 -05:00 |
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Thomas Applencourt
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5702db28f6
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Merge pull request #174 from scemama/master
Removed useless unbind
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2016-10-31 15:22:49 -05:00 |
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Thomas Applencourt
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6ebfa85f0f
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Update run_tests.sh
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2016-10-31 15:05:57 -05:00 |
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Thomas Applencourt
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83c517a8e0
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Update run_tests.sh
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2016-10-31 14:18:00 -05:00 |
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Thomas Applencourt
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707bd6fbbd
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Update run_tests.sh
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2016-10-31 14:08:00 -05:00 |
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203876a0d6
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Removed useless unbind
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2016-10-31 19:44:30 +01:00 |
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Thomas Applencourt
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a7466703ed
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Bats dirty correction
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2016-10-31 12:52:05 -05:00 |
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Thomas Applencourt
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4e1ca181ce
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Merge pull request #172 from scemama/master
Version 1.0
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2016-10-31 12:30:32 -05:00 |
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76b6bfd6a7
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Merge branch 'master' into develop
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2016-10-28 22:49:06 +02:00 |
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69de9d30ca
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Merge branch 'LCPQ-master' into develop
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2016-10-28 22:48:51 +02:00 |
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3946c710fe
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Accelerated mono-excitations (mipi miip)
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2016-10-28 22:37:05 +02:00 |
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156a3f551b
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Accelerated integral access
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2016-10-28 22:06:25 +02:00 |
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08ac74cc2d
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Fixed binding bug
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2016-10-28 18:18:46 +02:00 |
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afc4111e24
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Fixed "Unable to bind socket"
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2016-10-28 17:40:36 +02:00 |
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8802d98849
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wrong dimensions in s2_out
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2016-10-27 13:49:29 +02:00 |
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Yann Garniron
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5b5e45e1ca
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Ndet sized arrays on stack in slater_rules
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2016-10-26 14:56:37 +02:00 |
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Yann Garniron
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6df982f2d0
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wrongly dimensioned s2_out in davidson_diag_hs2
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2016-10-26 12:28:41 +02:00 |
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c78101882f
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Add zarith in ocaml install (missing dep. of cryptokit)
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2016-10-25 23:42:32 +02:00 |
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Thomas Applencourt
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e96446e305
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Add zlib in travis (Maybe solve cryptokit error)
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2016-10-25 16:05:14 -05:00 |
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Thomas Applencourt
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f340c3eb99
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Try to fix the opam dependency for conf-gmp.1
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2016-10-25 15:42:43 -05:00 |
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Thomas Applencourt
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b7590f1bb3
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fix #169
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2016-10-24 16:54:54 -05:00 |
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4b525172bc
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-18 23:49:31 +02:00 |
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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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360d38a41d
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Format error in loc_cele
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2016-10-18 23:10:04 +02:00 |
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2af22cb068
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-18 23:08:31 +02:00 |
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