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23e5036718
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Better parallelization of Davidson
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2016-11-14 13:33:36 +01:00 |
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b97ca19a8c
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Made MRPT_Utils a core module
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2016-11-11 23:12:48 +01:00 |
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fe54cb2675
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Introduced PT2 energy denomitator provider
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2016-11-11 23:07:58 +01:00 |
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5c56e066fc
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MRCC eigenfunction of S2
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2016-11-09 22:00:44 +01:00 |
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2a2e099bca
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Cleaned MRCC
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2016-11-09 15:50:51 +01:00 |
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TApplencourt
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90418ec728
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Working pseudo
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2016-11-08 15:29:35 -06:00 |
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9bfe41aa87
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-08 17:04:26 +01:00 |
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6ec786418a
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-08 17:04:12 +01:00 |
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a1a2d88826
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Removed ZMQ parallelization in Davidson
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2016-11-08 16:59:29 +01:00 |
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ee4e3eaa8e
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Fixed make_s2_eigenfunction
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2016-11-08 12:46:47 +01:00 |
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8649425188
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Fixed make_s2_eigenfunction
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2016-11-08 12:05:07 +01:00 |
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7ac373c1b3
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Fixed make_s2_eigenfunction
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2016-11-08 11:07:17 +01:00 |
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af2780860e
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Removed s2_eig -> Bug
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2016-11-04 23:44:14 +01:00 |
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4cd2976678
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Fixed bug in occ_pattern
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2016-11-04 23:17:38 +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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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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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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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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b377e442a6
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Add mising readme
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2016-11-01 16:20:26 -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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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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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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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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4119577ae8
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Minor changes
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2016-10-18 22:20:46 +02:00 |
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1fe1750f90
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Removed residual in Davdison
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2016-10-18 21:36:45 +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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62e8d1a0ac
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The qp_run queue now pops from the back
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2016-10-18 13:38:45 +02:00 |
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Emmanuel Giner
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bd91472407
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selected integrals is ok
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2016-10-12 21:29:15 +02:00 |
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5f83602578
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Introduced IPC for qp_run and sub sockets
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2016-10-12 12:09:33 +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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c3a6b5ba6b
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Avoid extra calculation of S2
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2016-10-11 23:42:05 +02:00 |
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7fcb4008de
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Improved parallel davidson
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2016-10-11 22:45:40 +02:00 |
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f3a46c55c1
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Fixed selection bug
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2016-10-11 22:44:51 +02:00 |
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Emmanuel Giner
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82a29d5603
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no vvv integrals is ok
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2016-10-11 19:03:23 +02:00 |
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6e897584e9
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Bug in integrals
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2016-10-10 17:08:53 +02:00 |
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764a46230f
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Merge
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2016-10-10 17:02:26 +02:00 |
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