LCPQ/qp2

mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 14:03:37 +01:00

Quantum Package : a programming environment for wave function methods https://quantumpackage.github.io/qp2/

Go to file

vijay gopal chilkuri 6e634b0779 Improved memory access in sigma_vector_cfg.		2021-03-15 14:22:08 +01:00
bin	Removed etc/ninja	2020-12-04 10:49:39 +01:00
config	Generator for mono \|\alpha> CFGs #143 .	2021-02-01 14:54:11 +01:00
data	Added ZaPa-NR basis sets	2020-06-05 17:04:01 +02:00
docs	Merge branch 'master' of github.com:QuantumPackage/qp2 into csf	2021-03-12 15:51:12 +01:00
etc	Update irpf90	2020-12-06 17:03:10 +01:00
external	Reset correct version of irpf90	2020-12-15 22:18:37 +01:00
include	Initial commit	2019-01-25 11:39:31 +01:00
lib	Added missing gitignore files	2019-01-25 16:40:01 +01:00
man	Added qp_tunnel	2019-06-15 00:43:09 +02:00
Notes_CSF	Minor changes	2020-12-16 11:05:55 +01:00
ocaml	WIP	2021-01-12 14:23:33 +01:00
plugins	Develop (#15 )	2019-03-07 16:29:06 +01:00
scripts	Faster compilation	2020-12-15 18:40:37 +01:00
share	Added missing gitignore files	2019-01-25 16:40:01 +01:00
src	Improved memory access in sigma_vector_cfg.	2021-03-15 14:22:08 +01:00
tests	added basis correction and test	2020-04-06 15:06:16 +02:00
travis	Fixed travis scripts	2021-01-25 10:24:49 +01:00
.gitattributes	Initial commit	2019-01-25 11:39:31 +01:00
.gitignore	cleaned gitignore	2020-12-15 22:24:08 +01:00
.gitmodules	Updated submodules	2020-12-11 00:13:28 +01:00
.travis.yml	Removed eatmydata	2020-12-06 20:25:22 +01:00
AUTHORS	Added AUTHORS file	2020-12-15 23:51:55 +01:00
CITATION.cff	Updated citation.ccf	2019-06-08 15:44:18 +02:00
configure	bump ocaml version	2021-02-15 13:37:33 +01:00
GITHUB.md	Moved lin_dep_cutoff	2020-06-04 18:42:44 +02:00
INSTALL.rst	Better documentation	2020-12-06 15:58:48 +01:00
LICENSE	Initial commit	2019-01-25 11:39:31 +01:00
Makefile	Initial commit	2019-01-25 11:39:31 +01:00
quantum_package.rc	Initial commit	2019-01-25 11:39:31 +01:00
README.md	Update README.md	2019-10-28 19:20:02 +01:00
RELEASE_NOTES.org	Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf	2021-01-28 21:10:41 +01:00
REPLACE	Rename e_n - n_e	2020-03-24 09:09:54 +01:00

README.md

Quantum Package 2.1

Quantum package 2.0: an open-source determinant-driven suite of programs
Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama
J. Chem. Theory Comput. 2019, 15, 6, 3591-3609
https://arxiv.org/abs/1902.08154

@article{doi:10.1021/acs.jctc.9b00176,
  author = {Garniron, Yann and Applencourt, Thomas and Gasperich, Kevin and Benali, Anouar and Ferté, Anthony and Paquier, Julien and Pradines, Barthélémy and Assaraf, Roland and Reinhardt, Peter and Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and David, Grégoire and Malrieu, Jean-Paul and Véril, Mickaël and Caffarel, Michel and Loos, Pierre-François and Giner, Emmanuel and Scemama, Anthony},
  title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
  journal = {Journal of Chemical Theory and Computation},
  volume = {15},
  number = {6},
  pages = {3591-3609},
  year = {2019},
  doi = {10.1021/acs.jctc.9b00176},
  note ={PMID: 31082265},
  URL = { https://doi.org/10.1021/acs.jctc.9b00176 },
  eprint = { https://doi.org/10.1021/acs.jctc.9b00176 }
}

Getting started

Build status

Master
Development
Documentation

README.md

Quantum Package 2.1

Getting started

Build status

Credits