Quantum Package : a programming environment for wave function methods
https://quantumpackage.github.io/qp2/
Anthony Scemama
cebc19a601
* Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path |
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| config | ||
| data | ||
| docs | ||
| etc | ||
| external | ||
| include | ||
| lib | ||
| man | ||
| ocaml | ||
| plugins | ||
| scripts | ||
| share | ||
| src | ||
| tests | ||
| .gitattributes | ||
| .gitignore | ||
| .travis.yml | ||
| CITATION.cff | ||
| GITHUB.md | ||
| INSTALL.rst | ||
| LICENSE | ||
| Makefile | ||
| README.md | ||
| REPLACE | ||
| TODO | ||
| configure | ||
| quantum_package.rc | ||
README.md
Quantum Package 2.0
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