10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Commit Graph

321 Commits

Author SHA1 Message Date
fa7505ceca Fixed qp_run 2017-11-27 17:18:14 +01:00
5fcb1e455e FIxed travis 2017-11-27 16:31:00 +01:00
514b13bc2f Introduced put/get in OCaml 2017-11-26 23:47:19 +01:00
9a0654c17d Error messages 2017-11-24 01:02:53 +01:00
334f165ff1 First MPI tests seem OK 2017-11-22 17:07:16 +01:00
31557a1180 Bohr possible in xyz 2017-11-20 12:25:12 +01:00
9776667a3a README 2017-09-20 12:48:37 +02:00
f3501a2eda Added qp_find_pi_space.ml 2017-09-19 18:59:32 +02:00
873112cb84 Fixed overlap in Ocaml 2017-09-14 19:35:38 +02:00
7c8f56bd06 Fixed qp_overlap_of_wf.ml 2017-09-14 18:39:40 +02:00
2da264acd1 Fixed OCaml 2017-09-13 20:44:12 +02:00
972147dc6f Fixed MOGuess 2017-09-13 18:23:20 +02:00
53bca8fc92 Fixed EZFIO.cfg 2017-09-13 17:37:54 +02:00
fa58b656f8 Fixed AOs to MOs 2017-09-11 23:48:52 +02:00
5ba33d3630 Updated Git.ml 2017-09-01 14:34:53 +02:00
3764b2b45d Strating to remove Core 2017-08-18 19:43:52 +02:00
8523096a90 Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
586c5e3435 Working on aux basis 2017-07-25 16:09:19 +02:00
76f6de92fd Merge branch 'master' of github.com:scemama/quantum_package 2017-07-22 23:04:23 +02:00
4bfd6de1bf Merge branch 'LCPQ-master' 2017-07-22 23:03:40 +02:00
b4b1d23f64 Fixed gaspi_command 2017-07-22 13:16:12 +02:00
fe76bd313a Changed mpirun into gaspi_run 2017-07-22 12:52:05 +02:00
18f2145b3f Added mpirun in OCaml 2017-07-22 12:50:11 +02:00
a5d16ebe29 Fixed OCaml 2017-07-18 15:07:23 +02:00
7bb54e2a43 Working on MPI 2017-07-17 23:33:42 +02:00
Thomas Applencourt
c56c48ba6e Update Element.mli 2017-07-17 08:37:18 -05:00
Thomas Applencourt
94893acab6 Add Pt in Element.ml 2017-07-17 08:33:26 -05:00
Thomas Applencourt
660b959362 Update qp_print_basis.ml 2017-07-14 22:28:31 -05:00
bbb2c925b8 Typo 2017-07-11 07:18:59 +02:00
703ea08146 Fixed bug in xyz file 2017-07-05 12:57:26 +02:00
7eb7e2134a Working on dressing 2017-06-20 19:26:14 +02:00
14158742bf Review 2017-06-19 09:42:52 +02:00
7a2acd04ea Errors in QPtypes 2017-06-13 13:25:33 +02:00
e986a3cd44 Introduced mo_class in EZFIO 2017-06-13 12:20:55 +02:00
673747d530 Changed Primitive.ml into GaussianPrimitive.ml 2017-05-31 23:47:18 +02:00
4b0021d47f Fixed CASSD 2017-05-31 01:12:06 +02:00
0d0cc77de1 XYZError 2017-05-30 23:27:25 +02:00
0ae7dfc224 Accelerated OCaml Psi messages 2017-05-18 18:53:55 +02:00
ea70831a90 Fixed assert 2017-05-18 14:36:06 +02:00
ca4ad5687b Parallelized psi_energy 2017-05-17 21:23:03 +02:00
a1367c13bc Merge branch 'LCPQ-master' 2017-05-10 01:35:03 +02:00
500bf757e3 Introduced Abort Keyword 2017-05-10 00:04:34 +02:00
3897f1f154 Fixed PT2 stoch 2017-05-09 17:55:15 +02:00
TApplencourt
414aa32463 Add Read / Write for Nuclear Repulsion (usefull for PBC) 2017-05-08 16:27:29 +00:00
e0812d4b41 Removed IPC 2017-05-04 15:51:33 +02:00
ce10c5052c Travis bug 2017-05-03 21:15:54 +02:00
8288437ae6 Improved CASSD and FCI 2017-05-03 19:23:12 +02:00
be00409eaf Fixed minor bugs 2017-05-02 16:43:55 +02:00
2454862cb0 Working on print in pt2 stoch 2017-04-24 18:20:45 +02:00
c9cf03479a Merge some changes 2017-04-20 18:38:31 +02:00