Metadata-Version: 2.2
Name: symclosestwannier
Version: 2.0.7
Summary: A Python library for Symmetry-Adapted Closest Wannier (SymCW) Tight-Binding model based on Plane-Wave DFT calculation.
Author-email: Rikuto Oiwa <ro.qp.07@gmail.com>
Project-URL: Homepage, https://github.com/CMT-MU/SymClosestWannier
Project-URL: Issues, https://github.com/CMT-MU/SymClosestWannier/issues
Keywords: dft,wannier function,tight-binding model,symmetry,materials science
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
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
Requires-Dist: tqdm
Provides-Extra: dev
Requires-Dist: jupyter-book; extra == "dev"
Requires-Dist: ghp-import; extra == "dev"
Requires-Dist: multipie; extra == "dev"
Requires-Dist: qtdraw; extra == "dev"

# [SymClosestWannier](https://cmt-mu.github.io/SymClosestWannier/)

- **Overview**:
    A Python library to create Symmetry-adapted Closest Wannier (SymCW) tight-binding models [1] based on the Symmetry-Adapted Multipole Basis (SAMB) [2] and the Closest Wannier formalism developed by Taisuke Ozaki [3].

    > [1] Rikuto Oiwa, Akane Inda, Satoru Hayami, Takuya Nomoto, Ryotaro Arita, and Hiroaki Kusunose, Symmetry-adapted closest Wannier modeling based on complete multipole basis set, Phys. Rev. B 112, 035116 (2025).
    > DOI: https://doi.org/10.1103/2s5q-p42x
    
    > [2] 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.<br>
  
    > [3] Taisuke Ozaki, Closest Wannier functions to a given set of localized orbitals, Phys. Rev. B 110, 125115, (2024).
    > DOI: https://doi.org/10.1103/PhysRevB.110.125115.

- **Authors**: Rikuto Oiwa

- **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.

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

    > [1] Rikuto Oiwa, Akane Inda, Satoru Hayami, Takuya Nomoto, Ryotaro Arita, and Hiroaki Kusunose, Symmetry-adapted closest Wannier modeling based on complete multipole basis set, Phys. Rev. B 112, 035116 (2025).
    > DOI: https://doi.org/10.1103/2s5q-p42x
    
    > [2] 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.<br>
  
    > [3] Taisuke Ozaki, Closest Wannier functions to a given set of localized orbitals, Phys. Rev. B 110, 125115, (2024).
    > DOI: https://doi.org/10.1103/PhysRevB.110.125115.

- **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).

- **See also**:
  - [user guide](https://cmt-mu.github.io/SymClosestWannier/)

