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Commit Graph

246 Commits

Author SHA1 Message Date
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
1afee06817 a davidson task is a range of blocks 2016-10-06 09:54:52 +02:00
2a53df423f Added qp_create_guess 2016-10-06 00:36:05 +02:00
9e5ec756b3 Fixed Context finalization error in OCaml 2016-09-27 10:31:08 +02:00
669e5cbd6f Put fast davidson in mrcc 2016-09-27 10:10:39 +02:00
4e7704a7ca Merge branch 'master' of github.com:scemama/quantum_package 2016-09-26 20:35:56 +02:00
a30a00bab9 Moved n_states_diag 2016-09-25 23:28:25 +02:00
0112cf20f3 automatic make -C ocaml 2016-09-23 09:38:20 +02:00
8ca37e49cf Added tool to compute the overlap between wf 2016-09-22 23:15:21 +02:00
c510c04581 Bug in verification of Zmatrix corrected 2016-09-09 00:03:04 +02:00
21a9b30d2d Added Zmatrix module 2016-09-08 22:40:58 +02:00
a6fa9ddd88 Accelerated queue 2016-08-02 17:44:41 +02:00
eb15a392be No more davidson on clients 2016-08-01 23:08:22 +02:00
36a6bd01c6 Removed prints 2016-08-01 20:03:46 +02:00
eaee625df4 Almost working 2016-08-01 17:34:36 +02:00
Yann Garniron
8da0509c5e Massively parallel selection 2016-08-01 16:05:40 +02:00
42a5b96b0d Added Energy to qp_run 2016-07-28 18:53:24 +02:00
e681b7c37d task server with pub socket 2016-07-26 18:29:52 +02:00
1157e22fab Periodic table up to Xe 2016-07-04 18:25:22 +02:00
61daec6ee6 Removed all libint stuff 2016-06-03 11:12:41 +02:00
5da6a5afa1 Merge branch 'master' into develop 2016-04-16 21:18:44 +02:00
eec834be96 Print mask 2016-04-16 21:18:38 +02:00
b4b8a01be3 Corrected libint bug 2016-04-06 21:23:26 +02:00
11493e7082 Repaired Ocaml installation 2016-03-29 16:00:02 +02:00
d6b970e8a7 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
6b3ba6a99e Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +01:00
8720911ef7 Fixed QMCPACK bugs 2016-03-07 19:47:26 +01:00
e1707d4313 Merge branch 'master' into develop 2016-03-04 12:19:51 +01:00
46e7005e7b Fixed #152 2016-03-04 12:11:38 +01:00
5dd55ffab9 Corrected bug in qp_edit determinants 2016-03-04 11:58:22 +01:00
Thomas Applencourt
fb0e6a9d86 Merge pull request #149 from scemama/master
Distributed PT2
2016-03-04 11:56:02 +01:00
TApplencourt
590b0d6edb Fix qmcpack convert 2016-02-29 11:26:33 +01:00
b019cd04f0 Only 10k determinants max in qp_edit 2016-02-22 23:33:30 +01:00
f71fa7ff6b Reduced memory in qp_edit 2016-02-19 23:53:23 +01:00
32208d35f9 Using streams in determinants 2016-02-19 23:46:16 +01:00
e4043cda0d Accelerated qp_edit with large multi-determinant wave functions 2016-02-19 22:16:17 +01:00
21143afb4f Fixed #140 2016-02-19 19:04:03 +01:00
d4357a0042 Removed qp_edit.ml from repository 2016-02-19 18:46:46 +01:00
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner
bc6c26fb73 Add the FOBOCI routines 2016-02-17 17:15:54 +01:00
Lorenzo Tenti
6d30dabc8b Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f. 2016-02-12 12:27:13 +01:00
TApplencourt
33d70af2e5 Correct the qmcpack script 2016-02-04 18:50:40 +01:00
d94138cfed Corrected bug when writing pseudo to EZFIO 2016-02-03 00:37:03 +01:00
8a566b1e63 Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
6162685051 Corrected qp_print_basis 2016-01-26 15:17:25 +01:00
6361e1bf9c Merge thomas 2016-01-26 15:05:46 +01:00
8a5585c4be Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
	ocaml/qp_create_ezfio_from_xyz.ml
	ocaml/qp_edit.ml
	tests/bats/qp.bats
2016-01-26 14:43:09 +01:00
6281d6b658 Added basis sets as text files. 2016-01-25 23:38:07 +01:00
42b0f7ed13 Pseudo is set by ocaml functions 2016-01-25 22:45:23 +01:00
4696e3d5a9 Pseudo in OCaml 2016-01-25 15:44:15 +01:00