|
|
e7375d1b9a
|
Increased task sizes
|
2016-10-06 16:39:34 +02:00 |
|
|
|
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 |
|
