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mirror of https://github.com/LCPQ/quantum_package synced 2024-06-29 16:34:50 +02:00
Commit Graph

1822 Commits

Author SHA1 Message Date
Emmanuel Giner
ed1c7eb6f4 minor modifs in printing 2016-11-25 19:23:09 +01:00
Emmanuel Giner
8a91b293bf now eigenfunction of S^2 2016-11-17 17:03:48 +01:00
Emmanuel Giner
90042a19f4 Dressed matrix for pt2 works for one state 2016-11-16 16:38:57 +01:00
Emmanuel Giner
c9702efcad Merge pull request #3 from scemama/master
Merge with the amazing one
2016-11-04 17:41:10 +01:00
45f75131f6 Merge branch 'master' of github.com:scemama/quantum_package 2016-11-04 17:34:07 +01:00
225c1f607e Manu changes 2016-11-04 17:34:05 +01:00
6cea98112e Corrected bug with S2 in davidson 2016-11-04 17:31:39 +01:00
a5a34a02f1 Fixed get_ao_bielec_integral 2016-11-04 14:45:08 +01:00
09ead73dc7 Improvde Davdison in MRCC 2016-11-04 00:57:37 +01:00
a592143744 Working on mrpt 2016-11-03 12:05:19 +01:00
7769ea536c Merge branch 'master' of github.com:scemama/quantum_package 2016-11-03 00:31:27 +01:00
33e5b93866 Corrected bug for excited stated MRCC 2016-11-03 00:29:49 +01:00
e17e530ce1 Now compiles with gfortran 2016-11-02 23:55:19 +01:00
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner
d13853691a conflicts minimized for merge 2016-11-02 17:39:39 +01:00
Emmanuel Giner
05e641de97 warning 2016-11-02 16:11:13 +01:00
Emmanuel Giner
124d918021 forgotten files 2016-11-02 16:01:01 +01:00
1a6caf66b5 Corrected print bug for excited states: 2016-11-02 12:12:36 +01:00
203876a0d6 Removed useless unbind 2016-10-31 19:44:30 +01:00
76b6bfd6a7 Merge branch 'master' into develop 2016-10-28 22:49:06 +02:00
69de9d30ca Merge branch 'LCPQ-master' into develop 2016-10-28 22:48:51 +02:00
3946c710fe Accelerated mono-excitations (mipi miip) 2016-10-28 22:37:05 +02:00
156a3f551b Accelerated integral access 2016-10-28 22:06:25 +02:00
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
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