Metadata-Version: 2.4
Name: TB2J
Version: 0.9.9rc11
Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
Author: Xu He
Author-email: mailhexu@gmail.com
License: BSD-2-clause
Classifier: Development Status :: 3 - Alpha
Classifier: Programming Language :: Python :: 3
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
License-File: LICENSE
Requires-Dist: numpy<2.0
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>=0.1.10
Requires-Dist: pre-commit
Requires-Dist: sympair>0.1.0
Requires-Dist: sisl>=0.9.0
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: license
Dynamic: license-file
Dynamic: requires-dist
Dynamic: requires-python
Dynamic: summary

TB2J is a Python package aimed to compute automatically the magnetic interactions (superexchange  and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from DFT Hamiltonian based on Wannier functions or Linear combination of atomic orbitals. It uses the Green's function method and take the local rigid spin rotation as a perturbation. The package can take the output from Wannier90, which is interfaced with many density functional theory codes or from codes based on localised orbitals. A minimal user input is needed, which allows for an easily integration into a high-throughput workflows. 
