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2,935 Commits 6 Branches 5 Tags 93 MiB
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Author SHA1 Message Date
Anthony Scemama
68458296dc Almost working but still broken 2018-09-04 18:47:08 +02:00
Anthony Scemama
9ebb88cbf3 Cleaning 2018-09-04 18:05:00 +02:00
Anthony Scemama
873035e016 Squashed commit of the following: 
commit 4b9c435dce0f3b3078d573e66fd32b40fca26497
Merge: 74e559c8 093e3fd0
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Tue Sep 4 16:58:51 2018 +0200

    Merge branch 'thesis' of git://github.com/garniron/quantum_package into garniron-thesis

commit 093e3fd021
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 16:13:00 2018 +0200

    removed ungodly hack

commit 8529a0f3f6
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 14:57:19 2018 +0200

    reduced prints in pt2_stoch

commit 03b8f353bd
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 14:41:46 2018 +0200

    teeth building check for pt2_stoch

commit 0d91b9310a
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 14:35:04 2018 +0200

    timestamp of first pull

commit 34d9fa0165
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 14:27:10 2018 +0200

    potential numerical precision bug

commit 9a0f900d8c
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 14:09:51 2018 +0200

    tests if teeth can be built

commit dda0dc34df
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Mon Sep 3 17:48:04 2018 +0200

    corrected pt2_find_sample

commit a521f0cb82
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Mon Sep 3 16:08:02 2018 +0200

    tasks get by batches of Nproc

commit 997a5a1265
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Mon Sep 3 14:18:04 2018 +0200

    buffered task_id send

commit 99ea7948e0
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Mon Sep 3 12:29:12 2018 +0200

    unbalanced fragmentation

commit abb3b7e08b
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Sun Sep 2 17:18:44 2018 +0200

    overflow of pt2_J

commit 8df49f394b
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Sun Sep 2 15:58:48 2018 +0200

    removed useless computation of intermediate checkpoints

commit 4ba5b79eb3
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Sun Sep 2 15:50:14 2018 +0200

    dressing only sent for chosen checkpoint

commit a4a6a69459
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Sat Sep 1 17:01:56 2018 +0200

    cumulative dot_F

commit 6a7f04cb79
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Sat Sep 1 16:58:07 2018 +0200

    simpler purge

commit 168ca2f2e2
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Fri Aug 31 21:07:01 2018 +0200

    task list optimized

commit de4a0d0caf
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Fri Aug 31 18:57:03 2018 +0200

    removed print

commit fee31d4e3e
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Fri Aug 31 18:56:23 2018 +0200

    dress fragmentation

commit 02893a419d
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Fri Aug 31 15:52:16 2018 +0200

    bug in blocked search - replaced with thesis version

commit bb6e073cf1
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Thu Aug 30 21:24:45 2018 +0200

    ungodly hack to prevent double providing

commit 0609e8c627
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Thu Aug 30 20:52:05 2018 +0200

    debugging

commit a254fdd7cf
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Thu Aug 30 15:24:07 2018 +0200

    parallel bug

commit 2a6c1941d4
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Thu Aug 30 11:43:11 2018 +0200

    corrected when relative_error=0d0

commit bac039bdf1
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Thu Aug 30 10:58:17 2018 +0200

    relative error 1d-5

commit aae9d203ec
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Thu Aug 30 10:07:02 2018 +0200

    potential fragmentation bug

commit ad69f39f99
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Wed Aug 29 20:54:58 2018 +0200

    dress_zmq re-implemented

commit d78f64732a
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Wed Aug 29 11:30:19 2018 +0200

    pt2_stoch re-implemented

commit 4b9b54e19a
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Aug 28 10:24:38 2018 +0200

    removed test for phase_mask_bit

commit 3abccca5e3
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Fri Aug 3 23:44:05 2018 +0200

    phasemask_bit
 2018-09-04 17:31:45 +02:00
Anthony Scemama
74e559c85a Fixed full_ijkl_bitmask 2018-08-07 18:02:58 +02:00
Anthony Scemama
9dd31d4190 Fixed mrcepa0 tests 2018-07-30 19:37:36 +02:00
Anthony Scemama
6caf7a2353 Truncate CISD coefs to 1.e-12 2018-07-30 19:27:41 +02:00
Anthony Scemama
df90b9fe98 Fixed CISD 2018-07-30 19:17:27 +02:00
Anthony Scemama
7298ba2b66 MRCC Almost corrected 2018-07-30 16:37:51 +02:00
Anthony Scemama
ffb591f6d7 Fix out-of-bounds 2018-07-27 17:01:00 +02:00
Anthony Scemama
92b9515f24 Removed traceback 2018-07-27 11:48:50 +02:00
Anthony Scemama
93f1f74108 Removed traceback 2018-07-27 11:38:34 +02:00
Anthony Scemama
6fa4aec346 Updated f77zmq install 2018-07-27 11:09:39 +02:00
Anthony Scemama
ce97573105 Merge branch 'master' of github.com:scemama/quantum_package 2018-07-27 11:08:11 +02:00
Anthony Scemama
18b64d7bc4 Fixed tests 2018-07-27 11:04:30 +02:00
Anthony Scemama
0b9392e7f4 Merge branch 'master' of https://github.com/scemama/quantum_package 2018-07-26 11:31:58 +02:00
Anthony Scemama
eede4e24d3 Fixed ijkl bitmask 2018-07-26 11:31:36 +02:00
Anthony Scemama
62257c95f4 Max iterations for dressing 2018-07-25 11:48:12 +02:00
Anthony Scemama
907d41d697 save_MRCC_wf acceleration 2018-07-25 01:34:20 +02:00
Anthony Scemama
257d7004aa OpenMP in save_MRCC_wf 2018-07-25 01:13:04 +02:00
Anthony Scemama
76cc05f7cd Save MRCC WF 2018-07-24 17:59:14 +02:00
Anthony Scemama
6c1040c766 Added 6-31g+ 2018-07-17 14:42:15 +02:00
Anthony Scemama
9d51395d8d Update ZMQ and fix sBk 2018-07-17 14:05:23 +02:00
Anthony Scemama
5753d340c8 Restored convert_to_cartesian in resultsFile 2018-07-03 16:22:07 +02:00
Anthony Scemama
1453c46700 Fixed PT2 in FCI_ZMQ 2018-07-03 15:42:52 +02:00
Anthony Scemama
5a9b3a3f51 Fixed GAMESS interface 2018-07-03 15:37:05 +02:00
Anthony Scemama
e68bd1f98a Added 1/c0^2 weight in selection 2018-07-03 15:30:26 +02:00
Anthony Scemama
764dced552 Merge branch 'master' of https://github.com/scemama/quantum_package 2018-07-03 14:49:43 +02:00
Anthony Scemama
c2ddf7d606 Updated PT2Stoch 2018-07-03 14:49:23 +02:00
Anthony Scemama
1f8e09e93f FIxed GAMESS interface 2018-07-03 14:46:02 +02:00
Anthony Scemama
a10f439468 Fixed pseudos with GAMESS interface 2018-07-02 18:29:16 +02:00
Anthony Scemama
348a6f9f69 Fixed travis 2018-07-02 14:32:15 +02:00
Anthony Scemama
e89242ce97 Set HWM to 1 2018-07-02 13:58:22 +02:00
Anthony Scemama
5627445e6f Removed rmcc_zmq from tests 2018-06-28 10:38:57 +02:00
Anthony Scemama
7094bf4b15 Merge branch 'master' of github.com:scemama/quantum_package 2018-06-27 16:32:51 +02:00
Anthony Scemama
39913c03fd EZFIO 2018-06-27 16:32:41 +02:00
Anthony Scemama
724cab95f4 Fixed bound 2018-06-27 16:31:48 +02:00
Anthony Scemama
7246641fce type mismatch 2018-06-27 15:54:59 +02:00
Anthony Scemama
6ba232251c EZFIO file in Bk 2018-06-27 15:42:44 +02:00
Anthony Scemama
3f6f7cb19e Merge branch 'master' of github.com:scemama/quantum_package 2018-06-27 15:41:00 +02:00
Anthony Scemama
bceb6f2839 Fixed Bk 2018-06-27 15:40:50 +02:00
Anthony Scemama
6c73330855 Fixed MRCC 2018-06-27 15:25:12 +02:00
Anthony Scemama
9e55a9a2cd Merge branch 'master' of lpqlx139:quantum_package 2018-06-27 15:24:24 +02:00
Anthony Scemama
256048d24f Fixed MRCC 2018-06-27 15:20:33 +02:00
Anthony Scemama
8a0605986a Merge branch 'master' of lpqlx139:~/quantum_package 2018-06-25 14:24:22 +02:00
Anthony Scemama
df5fee1647 Merge lpqsv26:~/quantum_package 2018-06-25 14:23:41 +02:00
Anthony Scemama
df39a9c6b7 Merge branch 'master' of github.com:scemama/quantum_package 
Conflicts:
	ocaml/TaskServer.ml
 2018-06-25 14:19:31 +02:00
Anthony Scemama
ca263297bf Fixed selection 2018-06-25 14:18:46 +02:00
Anthony Scemama
7f1099f80f Merge branch 'LCPQ-master' 2018-06-25 12:41:22 +02:00
Anthony Scemama
f92269563f Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master 2018-06-25 12:40:14 +02:00
Kevin Gasperich
f9e473d703 square determinant coefficients (#242) 2018-06-25 09:34:06 +02:00