symclosestwannier


Namesymclosestwannier JSON
Version 1.1.19 PyPI version JSON
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SummaryA Python library for Symmetry-Adapted Closest Wannier (SymCW) Tight-Binding model based on Plane-Wave DFT calculation.
upload_time2024-03-05 09:23:36
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requires_python>=3.9
licenseGPL
keywords dft wannier function tight-binding model symmetry materials science
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requirements No requirements were recorded.
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            # [SymClosestWannier](https://cmt-mu.github.io/SymClosestWannier/)

- **Overview**:
    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.<br>
    > [2] Taisuke Ozaki, Closest Wannier functions to a given set of localized orbitals, arXiv:2306.15296, (2023).
    > URL: https://arxiv.org/abs/2306.15296v2.

- **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:

    > Rikuto Oiwa, Akane Inda, Satoru Hayami, Takuya Nomoto, Ryotaro Arita, and Hiroaki Kusunose, in preparation.<br>
    > 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).

- **To Do**:
  - add function to read seedname.uHu, seedname.uIu files.

            

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