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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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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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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
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2016-10-07 14:14:26 +02:00 |
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Yann Garniron
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dbc7c3cb2c
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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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