PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-18 03:05:34 +02:00
Code Releases Activity
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/
211 Commits 29 Branches 18 Tags 57 MiB
Fortran 89.6%
OCaml 4.6%
Python 3%
C 1.2%
Shell 0.9%
Other 0.6%
7a8f3785a1
Go to file
Anthony Scemama 7a8f3785a1 Removed unused variable
2019-05-27 12:08:31 +02:00
bin added qp_set_frozen_large_core 2019-04-09 16:03:54 +02:00
config Develop (#15) 2019-03-07 16:29:06 +01:00
data Initial commit 2019-01-25 11:39:31 +01:00
docs Updated research.bib 2019-03-13 16:04:00 +01:00
etc Fixed local.rc 2019-05-15 16:02:41 +02:00
external Added error messages in davidson slave 2019-01-25 17:02:44 +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 Typo 2019-03-07 18:24:38 +01:00
ocaml Removed unused variable 2019-05-27 12:08:31 +02:00
plugins Develop (#15) 2019-03-07 16:29:06 +01:00
scripts removed eqv -> not 2019-05-15 16:13:41 +02:00
share Added missing gitignore files 2019-01-25 16:40:01 +01:00
src modified core_inact_act_virt.irp.f 2019-05-10 16:00:04 +02:00
tests Initial commit 2019-01-25 11:39:31 +01:00
.gitattributes Initial commit 2019-01-25 11:39:31 +01:00
.gitignore Initial commit 2019-01-25 11:39:31 +01:00
.travis.yml Added external directory 2019-01-25 16:39:19 +01:00
CITATION.cff Initial commit 2019-01-25 11:39:31 +01:00
configure Merge branch 'master' of https://github.com/QuantumPackage/qp2 2019-04-12 13:34:55 +02:00
GITHUB.md Develop (#15) 2019-03-07 16:29:06 +01:00
INSTALL.rst Removed core 2019-03-13 15:49:57 +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 README 2019-03-13 09:44:46 +01:00
REPLACE Develop (#15) 2019-03-07 16:29:06 +01:00
TODO added swap_mos.irp.f 2019-03-11 12:22:44 +01:00

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
https://arxiv.org/abs/1902.08154

QP

Getting started

Build status

  • Master master build status
  • Development dev build status
  • Documentation Documentation Status

Credits