|
|
eec834be96
|
Print mask
|
2016-04-16 21:18:38 +02:00 |
|
|
|
6b3ba6a99e
|
Fixed QMCPACK bugs (Issue #154)
|
2016-03-07 20:13:43 +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 |
|
TApplencourt
|
377831ff6f
|
Add qmcpack pack converter
|
2016-01-15 11:52:32 +01:00 |
|
Thomas Applencourt
|
eae5729c85
|
Merge pull request #31 from scemama/master
Merge with Scema
|
2016-01-14 17:05:16 +01:00 |
|
|
|
391c7b3362
|
source quantum_package.rc in travis
|
2016-01-14 17:03:55 +01:00 |
|
TApplencourt
|
f8d44cc0c5
|
Fixing issue
|
2016-01-14 17:00:46 +01:00 |
|
TApplencourt
|
1969a463fe
|
Some modif for the interface with qmcpack
|
2016-01-14 15:18:31 +01:00 |
|
TApplencourt
|
d8fa797cf8
|
Add basis set in qp
|
2016-01-14 15:17:57 +01:00 |
|
|
|
06cada2d92
|
Minor changes in tests
|
2016-01-06 20:53:40 +01:00 |
|
|
|
3aaa879d8a
|
Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
|
2016-01-05 01:38:35 +01:00 |
|
Yann Garniron
|
786e2989d1
|
init microlist
|
2015-12-16 15:05:57 +01:00 |
|
|
|
53ba951186
|
Added canonical orthogonalization and accelerated Tasks
|
2015-12-09 18:53:38 +01:00 |
|
|
|
b39ae633a4
|
1.d-4 threshold in orthonormalization
|
2015-12-08 15:43:36 +01:00 |
|
|
|
f51269dd79
|
Corrected date in Git.ml
|
2015-12-08 14:40:23 +01:00 |
|
|
|
cdb7f35e48
|
tput sgr0 after vim
|
2015-12-08 12:21:05 +01:00 |
|
|
|
88205e0b25
|
Added Git.ml generation in ocaml
|
2015-12-08 11:39:24 +01:00 |
|
|
|
cc56ac8d3a
|
Task Server
|
2015-12-07 22:05:41 +01:00 |
|
|
|
989b087f59
|
Merge lpqsv26:/home/caffarel/quantum_package
|
2015-12-04 20:08:25 +01:00 |
|
caffarel
|
df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +01:00 |
|
|
|
cdf11866c4
|
Created task server in ocaml
|
2015-12-03 23:51:10 +01:00 |
|
|
|
408862dc1b
|
Exists -> exist
|
2015-12-01 23:16:04 +01:00 |
|
|
|
7f4634e49b
|
Isolated SVD routine
|
2015-11-27 10:15:46 +01:00 |
|
|
|
4855837019
|
tput init -> tput sgr0
|
2015-11-27 09:37:16 +01:00 |
|
|
|
281c6aae33
|
Added tput after vim
|
2015-11-27 09:20:28 +01:00 |
|
|
|
89a376512a
|
Added list of basis sets
|
2015-11-25 23:46:09 +01:00 |
|
|
|
aaa780358e
|
Typo
|
2015-11-25 10:46:53 +01:00 |
|
|
|
5fb8b03e67
|
Documentation
|
2015-11-24 17:31:22 +01:00 |
|
