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2e65943c0b
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Bug corrected in selection tasks
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2017-04-14 12:04:21 +02:00 |
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26c591c183
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Fast davidson
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2017-04-14 11:18:13 +02:00 |
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77f38a94a2
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working on davidson
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2017-04-14 11:09:55 +02:00 |
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6d30e194b8
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working on davidson
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2017-04-13 20:04:35 +02:00 |
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1d6593a288
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pedantic changes
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2017-04-12 19:29:21 +02:00 |
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6469a6547f
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openmp
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2017-04-12 15:39:16 +02:00 |
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7c8506386f
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Same spin OK
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2017-04-02 16:42:32 +02:00 |
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f5903b960c
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Debug in davidson
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2017-04-01 00:14:09 +02:00 |
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60164de0c0
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Accelerated selection
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2017-03-30 01:13:27 +02:00 |
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f8da3159f0
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-03-25 11:57:12 +01:00 |
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3d21999c7e
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ZMQ checks
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2017-03-25 11:57:06 +01:00 |
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1ae57b97f8
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Temporary fix for parallel davdison
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2017-03-25 11:56:08 +01:00 |
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b4395468a1
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Optims davidson
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2017-03-06 18:29:39 +01:00 |
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8da52b8f59
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Fixed communications
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2017-03-03 22:20:57 +01:00 |
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317ca2fbaa
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Fixed Distributed Davidson of a bitch
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2017-03-03 12:15:49 +01:00 |
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feb9752ecb
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Accelerated distributed Davidson
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2017-03-01 01:19:17 +01:00 |
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9afc82c878
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Less pressure on qp_run when ading tasks
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2017-02-28 22:43:59 +01:00 |
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ff05b13259
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Update tasks
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2017-02-28 14:46:32 +01:00 |
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8b1d083de9
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Memory in Davidson
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2017-02-27 12:31:41 +01:00 |
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9354d7f5f1
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Fixed many bugs
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2017-02-10 03:24:12 +01:00 |
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92d7bbd57e
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Fixed PT2 stoch: fragments broken
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2017-02-10 00:50:37 +01:00 |
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9a7db910d9
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Fixed distributed Davidson
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2017-02-08 20:54:15 +01:00 |
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9ef173e058
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Amazing new things
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2017-01-18 16:06:23 +01:00 |
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bbe9024304
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Forgot file
|
2016-12-29 22:01:09 +01:00 |
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82772b96c7
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MRCC_selected
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2016-12-29 22:00:41 +01:00 |
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0653c435cd
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Travis
|
2016-12-19 14:24:43 +01:00 |
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bbc6065f25
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Improved parallelism in davidson
|
2016-12-15 12:10:43 +01:00 |
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c911db7f8e
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Accelerated u0_h_u0
|
2016-12-13 12:40:12 +01:00 |
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683189855a
|
De-symmetrized u0_H_u0
|
2016-12-13 12:29:48 +01:00 |
|
Anthony Scemama
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2b1c8cd5d8
|
Merge pull request #46 from LCPQ/master
Merge LCPQ
|
2016-12-12 21:24:51 +01:00 |
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c07b0381b7
|
Acceleration of Davidson for Nint>1
|
2016-12-06 11:31:15 +01:00 |
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cc66ed86db
|
Minor changes
|
2016-12-03 18:58:07 +01:00 |
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07b48ef2f7
|
Updated install scripts
|
2016-12-02 12:04:38 +01:00 |
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f9fce87440
|
Removed radomization
|
2016-11-30 22:49:03 +01:00 |
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e9b7135b83
|
Fixed: Bug in Davdison and Davidson_MRCC
|
2016-11-30 20:09:50 +01:00 |
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bc1e564f17
|
Fixed Travis
|
2016-11-30 18:07:14 +01:00 |
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3aa10822b5
|
protect itermax
|
2016-11-23 22:27:10 +01:00 |
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c11dfed16b
|
Improved convergence of multi-state
|
2016-11-21 21:42:28 +01:00 |
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ae7e9361b9
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Improved convergence of multi-state
|
2016-11-21 21:25:38 +01:00 |
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fe11f2bace
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Improved state following
|
2016-11-19 00:39:02 +01:00 |
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9a06b970de
|
State following OK
|
2016-11-18 22:22:46 +01:00 |
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1446bf9ace
|
Cleaned Davidson
|
2016-11-18 22:08:08 +01:00 |
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5e3201cea9
|
Removed spin contaminants of Davidson
|
2016-11-18 15:06:33 +01:00 |
|
Thomas Applencourt
|
1b5166cecc
|
Merge pull request #176 from scemama/master
CAS_SD_ZMQ
|
2016-11-16 18:15:01 -06:00 |
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816abadda8
|
Bug in random number
|
2016-11-16 22:08:43 +01:00 |
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9e88e7f0de
|
Put davdison_sze_max in EZFIO
|
2016-11-16 13:43:59 +01:00 |
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3c230b42fe
|
Introduced davidson_diag_hjj_sjj_mmap
|
2016-11-16 10:17:37 +01:00 |
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508670f693
|
Corrected bug in multi-state MRCC
|
2016-11-15 18:39:44 +01:00 |
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23e5036718
|
Better parallelization of Davidson
|
2016-11-14 13:33:36 +01:00 |
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fe54cb2675
|
Introduced PT2 energy denomitator provider
|
2016-11-11 23:07:58 +01:00 |
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a1a2d88826
|
Removed ZMQ parallelization in Davidson
|
2016-11-08 16:59:29 +01:00 |
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4cd2976678
|
Fixed bug in occ_pattern
|
2016-11-04 23:17:38 +01:00 |
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e8e35c8215
|
Corrected S2 bug in Davidson of MRCC
|
2016-11-04 18:03:32 +01:00 |
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45f75131f6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-04 17:34:07 +01:00 |
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225c1f607e
|
Manu changes
|
2016-11-04 17:34:05 +01:00 |
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6cea98112e
|
Corrected bug with S2 in davidson
|
2016-11-04 17:31:39 +01:00 |
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a3e2292b8e
|
Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
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1a6caf66b5
|
Corrected print bug for excited states:
|
2016-11-02 12:12:36 +01:00 |
|
TApplencourt
|
25b360a409
|
Update documetation...
|
2016-11-01 17:07:55 -05:00 |
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8802d98849
|
wrong dimensions in s2_out
|
2016-10-27 13:49:29 +02:00 |
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|
4b525172bc
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 23:49:31 +02:00 |
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|
|
1185d70be7
|
Removed all ipc between Fortran and OCaml
|
2016-10-18 23:45:44 +02:00 |
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|
4119577ae8
|
Minor changes
|
2016-10-18 22:20:46 +02:00 |
|
|
|
1fe1750f90
|
Removed residual in Davdison
|
2016-10-18 21:36:45 +02:00 |
|
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|
973065319c
|
Introduced QR in Davidson
|
2016-10-18 19:29:50 +02:00 |
|
|
|
62e8d1a0ac
|
The qp_run queue now pops from the back
|
2016-10-18 13:38:45 +02:00 |
|
|
|
5f83602578
|
Introduced IPC for qp_run and sub sockets
|
2016-10-12 12:09:33 +02:00 |
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|
|
c3a6b5ba6b
|
Avoid extra calculation of S2
|
2016-10-11 23:42:05 +02:00 |
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|
7fcb4008de
|
Improved parallel davidson
|
2016-10-11 22:45:40 +02:00 |
|
|
|
f3a46c55c1
|
Fixed selection bug
|
2016-10-11 22:44:51 +02:00 |
|
|
|
f11fe50ab6
|
Merge
|
2016-10-10 16:42:36 +02:00 |
|
|
|
3050eedc1f
|
Comments
|
2016-10-10 16:38:06 +02:00 |
|
|
|
cde6fd07e3
|
merged
|
2016-10-10 16:03:56 +02:00 |
|
|
|
c24c13a876
|
Fixed openmp private/public bug in MRCC
|
2016-10-10 14:48:49 +02:00 |
|
Yann Garniron
|
30eda7b248
|
removed OMP - double work
|
2016-10-10 14:45:58 +02:00 |
|
Yann Garniron
|
61f1e0814a
|
better scheduling in davidson_process
|
2016-10-10 10:13:57 +02:00 |
|
|
|
f82137ca36
|
Fixed : Forgot argument in davidson function
|
2016-10-09 23:25:24 +02:00 |
|
|
|
4e829fd4b8
|
Corrected bug
|
2016-10-09 23:00:14 +02:00 |
|
|
|
617809538e
|
Removed prints
|
2016-10-09 22:56:16 +02:00 |
|
|
|
126ae40305
|
Reduced memory
|
2016-10-09 22:51:40 +02:00 |
|
Yann Garniron
|
b167dcebef
|
reduced synchronization in davidson_process
|
2016-10-09 15:03:56 +02:00 |
|
|
|
de4cf9e3e1
|
Removed OpenMP in davidson
|
2016-10-09 00:11:50 +02:00 |
|
|
|
12407798c9
|
Merge branch 'garniron-master': Davidson OpenMP
Conflicts:
src/Davidson/davidson_parallel.irp.f
src/Davidson/u0Hu0.irp.f
|
2016-10-08 21:42:43 +02:00 |
|
Yann Garniron
|
c3dd90e199
|
davidson locally reduces task results
|
2016-10-08 19:21:53 +02:00 |
|
Yann Garniron
|
e6b528fe03
|
openMP davidson slave
|
2016-10-08 00:39:55 +02:00 |
|
|
|
fc90d61d5e
|
Fixed H_u_0_nstates N_st /= N_states_diag
|
2016-10-07 19:51:08 +02:00 |
|
|
|
2b5c93a58a
|
Fixed tests
|
2016-10-07 19:45:25 +02:00 |
|
Yann Garniron
|
77015118d7
|
beta-beta now distributed in davidson
|
2016-10-07 14:14:26 +02:00 |
|
|
|
b75e7dd2c2
|
Fixed bug of dimensions in davidson
|
2016-10-07 12:22:43 +02:00 |
|
|
|
f7a2710f5c
|
Corrected bug in transposed collector
|
2016-10-07 09:46:59 +02:00 |
|
|
|
693604d338
|
Improve parallel davidson
|
2016-10-07 00:42:03 +02:00 |
|
|
|
e7375d1b9a
|
Increased task sizes
|
2016-10-06 16:39:34 +02:00 |
|
|
|
311df93d20
|
Corrected N_states N_states_diag i parallel davidson
|
2016-10-06 14:35:43 +02:00 |
|
|
|
e0e1b22a51
|
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
|
e2154fb892
|
corrected ZMQ bug - removed stack array
|
2016-10-06 10:54:40 +02:00 |
|
Yann Garniron
|
1afee06817
|
a davidson task is a range of blocks
|
2016-10-06 09:54:52 +02:00 |
|
Anthony Scemama
|
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 |
|
Yann Garniron
|
32e578c261
|
further microlisting splash_pq and spot_isinwf
|
2016-10-05 10:10:28 +02:00 |
|
Yann Garniron
|
f46b9ebe87
|
optimized davidson_process
|
2016-10-04 15:29:53 +02:00 |
|
