LCPQ/qp2

mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-13 08:53:38 +01:00

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

Go to file

Kevin Gasperich 9d4d03cdc6 started ao map fill from cholesky need to check conj/transp correctness loops should be restructured ao map fill shouldn't actually be used, but might be good for testing, and mos will work the same way		2022-03-09 13:35:41 -06:00
bin	Fixing converter for qmcpack and qp2 with pbc and excited states	2020-10-19 13:50:40 -05:00
config	Use ATLAS on travis	2020-08-26 10:11:52 +02:00
data	Added ZaPa-NR basis sets	2020-06-05 17:04:01 +02:00
docs	First python3 3 working installation	2020-03-17 18:02:29 +01:00
etc	Fixed #97	2020-04-14 15:09:34 +02:00
external	cleaning	2020-08-07 16:47:36 -05:00
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
ocaml	resolved dev kpts merge	2020-06-16 10:38:27 -05:00
plugins	Develop (#15 )	2019-03-07 16:29:06 +01:00
scripts	save determinants directory when save_wavefunction_general_complex is called	2021-12-14 12:04:06 -06:00
share	Added missing gitignore files	2019-01-25 16:40:01 +01:00
src	started ao map fill from cholesky	2022-03-09 13:35:41 -06:00
tests	added basis correction and test	2020-04-06 15:06:16 +02:00
travis	Keep travis cache on failure	2020-08-25 11:17:30 +02:00
.gitattributes	Initial commit	2019-01-25 11:39:31 +01:00
.gitignore	Initial commit	2019-01-25 11:39:31 +01:00
.travis.yml	Use ATLAS on travis	2020-08-26 10:58:28 +02:00
CITATION.cff	Updated citation.ccf	2019-06-08 15:44:18 +02:00
configure	resolved merge conflicts	2020-09-01 11:43:27 -05:00
GITHUB.md	Moved lin_dep_cutoff	2020-06-04 18:42:44 +02:00
INSTALL.rst	Travis with stages (#128 )	2020-08-24 14:01:56 +02:00
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
REPLACE	resolved dev kpts merge	2020-06-16 10:38:27 -05:00
TODO	state average works	2019-10-25 17:31:09 +02:00

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