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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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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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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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3050eedc1f
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Comments
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2016-10-10 16:38:06 +02:00 |
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cde6fd07e3
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merged
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2016-10-10 16:03:56 +02:00 |
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c24c13a876
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Fixed openmp private/public bug in MRCC
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2016-10-10 14:48:49 +02:00 |
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Yann Garniron
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30eda7b248
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removed OMP - double work
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2016-10-10 14:45:58 +02:00 |
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Yann Garniron
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61f1e0814a
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better scheduling in davidson_process
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2016-10-10 10:13:57 +02:00 |
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f82137ca36
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Fixed : Forgot argument in davidson function
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2016-10-09 23:25:24 +02:00 |
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4e829fd4b8
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Corrected bug
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2016-10-09 23:00:14 +02:00 |
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617809538e
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Removed prints
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2016-10-09 22:56:16 +02:00 |
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126ae40305
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Reduced memory
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2016-10-09 22:51:40 +02:00 |
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Yann Garniron
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b167dcebef
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reduced synchronization in davidson_process
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2016-10-09 15:03:56 +02:00 |
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de4cf9e3e1
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Removed OpenMP in davidson
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2016-10-09 00:11:50 +02:00 |
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12407798c9
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Merge branch 'garniron-master': Davidson OpenMP
Conflicts:
src/Davidson/davidson_parallel.irp.f
src/Davidson/u0Hu0.irp.f
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2016-10-08 21:42:43 +02:00 |
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Yann Garniron
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c3dd90e199
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davidson locally reduces task results
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2016-10-08 19:21:53 +02:00 |
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Yann Garniron
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e6b528fe03
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openMP davidson slave
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2016-10-08 00:39:55 +02:00 |
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fc90d61d5e
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Fixed H_u_0_nstates N_st /= N_states_diag
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2016-10-07 19:51:08 +02:00 |
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2b5c93a58a
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Fixed tests
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2016-10-07 19:45:25 +02:00 |
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Yann Garniron
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77015118d7
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beta-beta now distributed in davidson
|
2016-10-07 14:14:26 +02:00 |
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Yann Garniron
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dbc7c3cb2c
|
merged with scemama/master
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2016-10-07 13:53:41 +02:00 |
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b75e7dd2c2
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Fixed bug of dimensions in davidson
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2016-10-07 12:22:43 +02:00 |
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Yann Garniron
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1b63438d68
|
selection_slave does parallel davidson - unstable on fast iterations
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2016-10-07 09:57:14 +02:00 |
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f7a2710f5c
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Corrected bug in transposed collector
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2016-10-07 09:46:59 +02:00 |
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693604d338
|
Improve parallel davidson
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2016-10-07 00:42:03 +02:00 |
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1de02c46e6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-06 17:39:23 +02:00 |
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8c8a571399
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Corrected bug in pseudo
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2016-10-06 17:39:15 +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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311df93d20
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Corrected N_states N_states_diag i parallel davidson
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2016-10-06 14:35:43 +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
|
2016-10-06 12:50:21 +02:00 |
|
Yann Garniron
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e2154fb892
|
corrected ZMQ bug - removed stack array
|
2016-10-06 10:54:40 +02:00 |
|
Yann Garniron
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1afee06817
|
a davidson task is a range of blocks
|
2016-10-06 09:54:52 +02:00 |
|
Anthony Scemama
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05440a60b7
|
Merge pull request #39 from garniron/master
Parallel Davidson
|
2016-10-05 19:30:14 +02:00 |
|
Yann Garniron
|
7cc21bc38d
|
need to touch dav_size before filling dav_det for ifort
|
2016-10-05 11:27:35 +02:00 |
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Yann Garniron
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32e578c261
|
further microlisting splash_pq and spot_isinwf
|
2016-10-05 10:10:28 +02:00 |
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e521ea9beb
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-05 09:09:16 +02:00 |
|
Yann Garniron
|
f46b9ebe87
|
optimized davidson_process
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2016-10-04 15:29:53 +02:00 |
|
Yann Garniron
|
b49085733a
|
bug with fci_zmq with N_states > 1
|
2016-10-04 11:30:49 +02:00 |
|
Yann Garniron
|
ebc1707235
|
forgot to add davidson_slave
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2016-10-04 10:05:15 +02:00 |
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d8ac4af89d
|
removed disconnect messages
|
2016-10-04 10:02:07 +02:00 |
|
Yann Garniron
|
77f34c67ad
|
some cleaning
|
2016-10-04 09:52:41 +02:00 |
|
Yann Garniron
|
eaaf864f28
|
incorrect nproc in davidson
|
2016-10-03 14:48:43 +02:00 |
|
Yann Garniron
|
521c37add9
|
davidson_slave sparse output
|
2016-10-03 14:02:26 +02:00 |
|
Yann Garniron
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272482e8fa
|
miniserver when needed - untested
|
2016-10-03 10:42:47 +02:00 |
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7ef1cf6e67
|
Put ao_overlap back into ao_basis
|
2016-10-02 23:04:20 +02:00 |
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7d320f213f
|
Accelerated pseudo
|
2016-10-01 18:04:25 +02:00 |
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ac7ae61016
|
Removed debug in pseudo
|
2016-10-01 17:24:08 +02:00 |
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5ada238422
|
S2 is selected by Davidson
|
2016-09-30 21:38:01 +02:00 |
|
Yann Garniron
|
c431da3830
|
hobo_server - unstable
|
2016-09-30 18:33:46 +02:00 |
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53306453c2
|
Corrected bugs in CASSD
|
2016-09-30 16:41:51 +02:00 |
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b21cfe99c8
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-09-30 15:35:10 +02:00 |
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41e69c56e5
|
HF_bitmask in cas definition
|
2016-09-30 15:34:59 +02:00 |
|
Yann Garniron
|
02b48aabce
|
shared memory davidson
|
2016-09-30 15:29:06 +02:00 |
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|
cbdc8f68d7
|
Corrected diagonalize_CI
|
2016-09-30 15:12:17 +02:00 |
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|
7219dda33b
|
Corrected S2 in davidson
|
2016-09-29 22:34:53 +02:00 |
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0b769ccf32
|
EZFIO I/O for 1-e integrals
|
2016-09-28 20:27:59 +02:00 |
|
