10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 21:03:56 +01:00
Commit Graph

206 Commits

Author SHA1 Message Date
TApplencourt
6171d5c204 Transform +/- -> 10 2016-03-01 15:41:41 +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
e432dc8ea3 Added possibility to put a basis set in a file 2015-11-24 17:21:38 +01:00
ccf7f5a741 Corrected bug with multiple basis sets 2015-11-22 15:18:51 +01:00
d56c9dcb0f Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
ca780fa6bd Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
	ocaml/.gitignore
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
2015-11-07 01:38:20 +01:00
5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
efe8cbe28d Sort gitignore in ocaml 2015-10-17 15:54:29 +02:00
e01ac55470 Bug in pseudo 2015-10-17 15:01:15 +02:00
1363b436e3 Accelerated pseudopotentials 2015-10-16 14:33:57 +02:00
e28de8a15e Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/README.rst
	plugins/MRCC_Utils/README.rst
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
2015-10-16 13:55:32 +02:00
Yann Garniron
bbbc72341a minilist primitive/tri par alpha en cours 2015-10-16 13:06:19 +02:00
dc3cfb9dbd English 2015-10-06 15:33:11 +02:00
6476d432be Added EZFIO.cfg for CISD 2015-09-22 09:47:07 +02:00
2d493fe9c0 MRCC Manu 2015-09-08 15:29:05 +02:00
01699dd0c1 i_H_j_phase_out missing in previous commit 2015-07-28 18:57:43 +02:00
8671e53615 Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
	plugins/CISD/README.rst
	plugins/CISD_SC2_selected/README.rst
	plugins/CISD_selected/README.rst
	plugins/DDCI_selected/README.rst
	plugins/MRCC_CASSD/.gitignore
	src/Determinants/davidson.irp.f
	src/Determinants/slater_rules.irp.f
	src/Ezfio_files/README.rst
2015-07-28 18:36:50 +02:00