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Commit Graph

2051 Commits

Author SHA1 Message Date
08ac74cc2d Fixed binding bug 2016-10-28 18:18:46 +02:00
afc4111e24 Fixed "Unable to bind socket" 2016-10-28 17:40:36 +02:00
8802d98849 wrong dimensions in s2_out 2016-10-27 13:49:29 +02:00
Yann Garniron
5b5e45e1ca Ndet sized arrays on stack in slater_rules 2016-10-26 14:56:37 +02:00
Yann Garniron
6df982f2d0 wrongly dimensioned s2_out in davidson_diag_hs2 2016-10-26 12:28:41 +02:00
c78101882f Add zarith in ocaml install (missing dep. of cryptokit) 2016-10-25 23:42:32 +02:00
Thomas Applencourt
e96446e305 Add zlib in travis (Maybe solve cryptokit error) 2016-10-25 16:05:14 -05:00
Thomas Applencourt
f340c3eb99 Try to fix the opam dependency for conf-gmp.1 2016-10-25 15:42:43 -05:00
Thomas Applencourt
b7590f1bb3 fix #169 2016-10-24 16:54:54 -05:00
4b525172bc Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 23:49:31 +02:00
1185d70be7 Removed all ipc between Fortran and OCaml 2016-10-18 23:45:44 +02:00
360d38a41d Format error in loc_cele 2016-10-18 23:10:04 +02:00
2af22cb068 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 23:08:31 +02:00
43aa7a3de4 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 23:07:17 +02:00
2f1c7c5ce9 Small changes in MRCC 2016-10-18 23:07:03 +02:00
32f9b1a773 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 22:50:43 +02:00
4119577ae8 Minor changes 2016-10-18 22:20:46 +02:00
1fe1750f90 Removed residual in Davdison 2016-10-18 21:36:45 +02:00
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
9daced9d3a Merge branch 'develop' 2016-10-18 09:23:10 +02:00
Anthony Scemama
4694c08979 Merge pull request #43 from garniron/master
Merge with Garniroy
2016-10-18 09:22:14 +02:00
85596d9e7a Queuing_system.ml pops from the back and adds to the front 2016-10-17 17:40:51 +02:00
Yann Garniron
1f4cd4c318 optimized calculation of inactive amplitudes 2016-10-17 14:40:09 +02:00
Yann Garniron
b780a6540a bugs in mrcepa0_general and mrcc_utils 2016-10-14 12:40:29 +02:00
d7b40e6d1f Removed core from queuing_system 2016-10-13 12:32:22 +02:00
Emmanuel Giner
bd91472407 selected integrals is ok 2016-10-12 21:29:15 +02:00
5f83602578 Introduced IPC for qp_run and sub sockets 2016-10-12 12:09:33 +02:00
e356e97e16 Introduced qp_run -slave 2016-10-12 11:26:21 +02:00
garniron
e1e896dab3 Merge pull request #18 from scemama/master
Improved parallel Davidson
2016-10-12 09:43:46 +02:00
c3a6b5ba6b Avoid extra calculation of S2 2016-10-11 23:42:05 +02:00
7906976c5a Fixed IRP bug 2016-10-11 23:00:31 +02:00
b4827421ee Merge branch 'master' of github.com:scemama/quantum_package 2016-10-11 22:46:40 +02:00
fa3ffdd696 Comments in SVD of MRCC 2016-10-11 22:46:12 +02:00
7fcb4008de Improved parallel davidson 2016-10-11 22:45:40 +02:00
f3a46c55c1 Fixed selection bug 2016-10-11 22:44:51 +02:00
Emmanuel Giner
82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
9fe84ab137 Add read_wf to overwrite_with_cas 2016-10-11 09:44:28 +02:00
d848c76316 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-10 17:20:52 +02:00
6e897584e9 Bug in integrals 2016-10-10 17:08:53 +02:00
764a46230f Merge 2016-10-10 17:02:26 +02:00
f11fe50ab6 Merge 2016-10-10 16:42:36 +02:00
3050eedc1f Comments 2016-10-10 16:38:06 +02:00
78b453eb73 Merge branch 'garniron-master' 2016-10-10 16:04:14 +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