mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 12:23:43 +01:00

Open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected CI methods and multi-reference PT2. https://quantumpackage.github.io/qp2/

Go to file

Anthony Scemama 6861cea2ac Compiles with OCaml 4.13.1		2022-06-08 11:08:53 +02:00
bin	Compiles with OCaml 4.13.1	2022-06-08 11:08:53 +02:00
config	Removed IPP dependency with intel using C quicksort	2022-05-01 14:43:21 +02:00
data	Added basis module for easy export	2021-05-21 18:26:50 +02:00
docs	Merge pull request #152 from QuantumPackage/bugfix	2021-04-17 00:11:31 +02:00
etc	Minor changes	2022-01-28 20:50:10 +01:00
external	Compiles with OCaml 4.13.1	2022-06-08 11:08:53 +02:00
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	Compiles with OCaml 4.13.1	2022-06-08 11:08:53 +02:00
plugins	Develop (#15 )	2019-03-07 16:29:06 +01:00
scripts	Add cipsi_save.sh	2022-04-11 23:55:17 +02:00
share	Added missing gitignore files	2019-01-25 16:40:01 +01:00
src	Compiles with OCaml 4.13.1	2022-06-08 11:08:53 +02:00
tests	Compiles with OCaml 4.13.1	2022-06-08 11:08:53 +02:00
.drone.yml	Update drone.yml	2022-05-12 12:08:18 +02:00
.gitattributes	Initial commit	2019-01-25 11:39:31 +01:00
.gitignore	Initial commit	2019-01-25 11:39:31 +01:00
.gitmodules	Update modules	2021-07-05 19:19:45 +02:00
.travis.yml	Removed eatmydata	2020-12-06 20:25:22 +01:00
AUTHORS	Fix FPE in pseudo	2021-07-07 18:47:28 +02:00
CITATION.cff	Updated citation.ccf	2019-06-08 15:44:18 +02:00
configure	Compiles with OCaml 4.13.1	2022-06-08 11:08:53 +02:00
GITHUB.md	Moved lin_dep_cutoff	2020-06-04 18:42:44 +02:00
INSTALL.rst	merged the threshold_sav	2021-12-17 18:32:35 +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	Travis.com	2021-05-27 12:28:36 +02:00
RELEASE_NOTES.org	Merge branch 'master' into dev	2022-01-25 22:41:01 +01:00
REPLACE	Rename e_n - n_e	2020-03-24 09:09:54 +01:00
VERSION	Added VERSION file	2021-06-11 14:18:23 +02:00

README.md

Quantum Package 2.2

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 2.2

Getting started

Build status

Credits