Metadata-Version: 2.1
Name: symclosestwannier
Version: 1.1.13
Summary: A Python library for Symmetry-Adapted Closest Wannier (SymCW) Tight-Binding model based on Plane-Wave DFT calculation.
Home-page: https://github.com/CMT-MU/SymClosestWannier
Author: Rikuto Oiwa
Author-email: ro.qp.07@gmail.com
License: MIT
Keywords: dft,wannier function,tight-binding model,symmetry,materials science
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: gcoreutils
Requires-Dist: multipie
Requires-Dist: xmltodict
Requires-Dist: fortio
Requires-Dist: h5py
Provides-Extra: dev
Requires-Dist: sphinx; extra == "dev"
Requires-Dist: sphinx-rtd-theme; extra == "dev"
Requires-Dist: ipython; extra == "dev"

# SymClosestWannier

A Python library to create Symmetry-adapted Closest Wannier (SymCW) tight-binding models based on the Symmetry-Adapted Multipole Basis (SAMB) [1] and the Closest Wannier formalism developed by Taisuke Ozaki [2].


[1] Hiroaki Kusunose, Rikuto Oiwa, and Satoru Hayami, Symmetry-adapted modeling for molecules and crystals, Phys. Rev. B 107, 195118 (2023).

DOI: https://doi.org/10.1103/PhysRevB.107.195118.

[2] Taisuke Ozaki, Closest Wannier functions to a given set of localized orbitals, arXiv:2306.15296, (2023).

URL: https://arxiv.org/abs/2306.15296v2.


## Installation

SymClosestWannier can be installed from PyPI using pip on Python >= 3.9:
```
pip install symclosestwannier
```
You can also visit [PyPI](https://pypi.org/project/symclosestwannier/) or [GitHub](https://github.com/CMT-MU/SymClosestWannier/) to download the source.


## Authors

Rikuto Oiwa


## Citing SymClosestWannier

If you are using SymClosestWannier in your scientific research, please help our scientific visibility by citing our work:

> Rikuto Oiwa, Akane Inda, Satoru Hayami, Takuya Nomoto, Ryotaro Arita, and Hiroaki Kusunose, in preparation.
>
> DOI: []()



## Requirements
- Symmetry-Adapted Multipole Basis (SAMB) for molecular or crystal are optionally generated by [MultiPie](https://github.com/CMT-MU/MultiPie).
- MultiPie library optionally requires [TeXLive](https://www.tug.org/texlive/) environment to create LaTeX and PDF files.
- Molecular or crystal structure files are optionally generated by [QtDraw](https://github.com/CMT-MU/QtDraw).


## Documentation

Refer to the [documentation](https://cmt-mu.github.io/SymClosestWannier/) for detailed installation and usage.


## To Do

- add function fo automatically set ket_amn.
- add function to read seedname.uHu, seedname.uIu files.
