Metadata-Version: 2.4
Name: TB2J
Version: 0.9.12.10
Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
Author-email: Xu He <mailhexu@gmail.com>
Maintainer-email: Xu He <mailhexu@gmail.com>
License: BSD-2-Clause
Project-URL: Homepage, https://github.com/mailhexu/TB2J
Project-URL: Documentation, https://tb2j.readthedocs.io/en/latest/
Project-URL: Repository, https://github.com/mailhexu/TB2J
Project-URL: Issues, https://github.com/mailhexu/TB2J/issues
Keywords: magnetism,DFT,Heisenberg,exchange,physics
Classifier: Development Status :: 3 - Alpha
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: matplotlib
Requires-Dist: ase>=3.19
Requires-Dist: tqdm
Requires-Dist: pathos
Requires-Dist: packaging>=20.0
Requires-Dist: HamiltonIO>=0.2.4
Requires-Dist: pre-commit
Requires-Dist: sympair>0.1.0
Requires-Dist: tomli>=2.0.0
Requires-Dist: tomli-w>=1.0.0
Requires-Dist: typing_extensions
Provides-Extra: siesta
Requires-Dist: sisl>=0.9.0; extra == "siesta"
Requires-Dist: netcdf4; extra == "siesta"
Provides-Extra: lawaf
Requires-Dist: lawaf==0.2.3; extra == "lawaf"
Provides-Extra: all
Requires-Dist: sisl>=0.9.0; extra == "all"
Requires-Dist: netcdf4; extra == "all"
Requires-Dist: lawaf==0.2.3; extra == "all"
Dynamic: license-file

[![Python application](https://github.com/mailhexu/TB2J/actions/workflows/python-app.yml/badge.svg)](https://github.com/mailhexu/TB2J/actions/workflows/python-app.yml)
[![Documentation Status](https://readthedocs.org/projects/tb2j/badge/?version=latest)](https://tb2j.readthedocs.io/en/latest/?badge=latest)
[![Build Status](https://app.travis-ci.com/mailhexu/TB2J.svg?branch=master)](https://app.travis-ci.com/mailhexu/TB2J)
[![Downloads](https://pepy.tech/badge/tb2j)](https://pepy.tech/project/tb2j)

## Description

TB2J is a open source python package for calculating the magnetic interaction parameters in Heisenberg models from DFT. It use the magnetic force theorem and take the local rigid spin rotation as a perturbation in the Green's function method. 

The TB2J project is initialized in the PhyTheMa and Nanomat teams in the University of Liege.

The features include:
 - Calculates  parameters in Heisenberg model, including isotropic exchange, anisotropic exchange, Dyzanoshinskii-Moriya interaction.
 - Can use the input from many DFT codes with Wannier90, e.g. Abinit, Quantum Espresso, Siesta, VASP, etc.
 - Can use input from DFT codes with numerical orbitals from Siesta, OpenMX and ABACUS.
 - Calculate magnon band structure from the Heisenberg Hamiltonian.
 - Generate input for spin dynamics/Monte Carlo codes MULTIBINIT.
 - Require only ground state DFT calculation.
 - No need for supercells.
 - Calculate magnetic interaction up to large distance. 
 - Minimal user input, which allows for a black-box like experience and automatic workflows.
 - Versatile API on both the input (DFT Hamiltonian) and the output (Heisenberg model) sides.

For more information, see the documentation on
 <https://tb2j.readthedocs.io/en/latest/>

## Dependencies
* python (tested for ver 3.6)
* numpy 
* scipy
* ASE (atomic simulation environment) 
* matplotlib  (optional) if you want to plot magnon band structure directly. 
* sisl (optional) for Siesta interface

## Installation
pip install TB2J

## Message:
- We welcome contributions. If you would like to add the interface to other codes, or extend the capability of TB2J, please contact us! <mailhexu_AT_gmail_DOT_com>

