# [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, Phys. Rev. B 110, 125115, (2024).
> 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.
- add SHC, ME response functions.
- add lindhard function.
Raw data
{
"_id": null,
"home_page": null,
"name": "symclosestwannier",
"maintainer": null,
"docs_url": null,
"requires_python": ">=3.9",
"maintainer_email": null,
"keywords": "dft, wannier function, tight-binding model, symmetry, materials science",
"author": null,
"author_email": "Rikuto Oiwa <ro.qp.07@gmail.com>",
"download_url": "https://files.pythonhosted.org/packages/72/b7/7a2304a510cedebc8e8c421e2cffee5f9a9c88b4b421dfb6c2883a277a8e/symclosestwannier-1.9.3.tar.gz",
"platform": null,
"description": "# [SymClosestWannier](https://cmt-mu.github.io/SymClosestWannier/)\n\n- **Overview**:\n 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].\n\n > [1] Hiroaki Kusunose, Rikuto Oiwa, and Satoru Hayami, Symmetry-adapted modeling for molecules and crystals, Phys. Rev. B 107, 195118 (2023).\n > DOI: https://doi.org/10.1103/PhysRevB.107.195118.<br>\n > [2] Taisuke Ozaki, Closest Wannier functions to a given set of localized orbitals, Phys. Rev. B 110, 125115, (2024).\n > URL: https://arxiv.org/abs/2306.15296v2.\n\n- **Authors**: Rikuto Oiwa\n\n- **Installation**: SymClosestWannier can be installed from PyPI using pip on Python >= 3.9:\n ```\n pip install symclosestwannier\n ```\n You can also visit [PyPI](https://pypi.org/project/symclosestwannier/) or [GitHub](https://github.com/CMT-MU/SymClosestWannier/) to download the source.\n\n- **Citing SymClosestWannier**: If you are using SymClosestWannier in your scientific research, please help our scientific visibility by citing our work:\n\n > Rikuto Oiwa, Akane Inda, Satoru Hayami, Takuya Nomoto, Ryotaro Arita, and Hiroaki Kusunose, in preparation.<br>\n > DOI: []()\n\n- **Requirements**:\n - Symmetry-Adapted Multipole Basis (SAMB) for molecular or crystal are optionally generated by [MultiPie](https://github.com/CMT-MU/MultiPie).\n - MultiPie library optionally requires [TeXLive](https://www.tug.org/texlive/) environment to create LaTeX and PDF files.\n - Molecular or crystal structure files are optionally generated by [QtDraw](https://github.com/CMT-MU/QtDraw).\n\n- **To Do**:\n - add function to read seedname.uHu, seedname.uIu files.\n - add SHC, ME response functions.\n - add lindhard function.\n",
"bugtrack_url": null,
"license": "GPL",
"summary": "A Python library for Symmetry-Adapted Closest Wannier (SymCW) Tight-Binding model based on Plane-Wave DFT calculation.",
"version": "1.9.3",
"project_urls": {
"Homepage": "https://github.com/CMT-MU/SymClosestWannier",
"Issues": "https://github.com/CMT-MU/SymClosestWannier/issues"
},
"split_keywords": [
"dft",
" wannier function",
" tight-binding model",
" symmetry",
" materials science"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "0d516515a869c99364c715377b9afd9740bf2ff4f0429135a3f45e89ddd1e74a",
"md5": "8b71eea73eae7d941b8c9064fe74d012",
"sha256": "d3963e8744648230aff55d6f56be0e08e783c8aeee711bf9e09e74602ad5f231"
},
"downloads": -1,
"filename": "symclosestwannier-1.9.3-py3-none-any.whl",
"has_sig": false,
"md5_digest": "8b71eea73eae7d941b8c9064fe74d012",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": ">=3.9",
"size": 94276,
"upload_time": "2024-12-16T13:12:32",
"upload_time_iso_8601": "2024-12-16T13:12:32.908269Z",
"url": "https://files.pythonhosted.org/packages/0d/51/6515a869c99364c715377b9afd9740bf2ff4f0429135a3f45e89ddd1e74a/symclosestwannier-1.9.3-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "72b77a2304a510cedebc8e8c421e2cffee5f9a9c88b4b421dfb6c2883a277a8e",
"md5": "74df1fc0ce3c750fa746ddf0d675e14e",
"sha256": "a28aee8ef38257516bf9d931bb5c65d847aea066354bba43af9cc5345d52eb9d"
},
"downloads": -1,
"filename": "symclosestwannier-1.9.3.tar.gz",
"has_sig": false,
"md5_digest": "74df1fc0ce3c750fa746ddf0d675e14e",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.9",
"size": 80364,
"upload_time": "2024-12-16T13:12:34",
"upload_time_iso_8601": "2024-12-16T13:12:34.328972Z",
"url": "https://files.pythonhosted.org/packages/72/b7/7a2304a510cedebc8e8c421e2cffee5f9a9c88b4b421dfb6c2883a277a8e/symclosestwannier-1.9.3.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2024-12-16 13:12:34",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "CMT-MU",
"github_project": "SymClosestWannier",
"travis_ci": false,
"coveralls": false,
"github_actions": false,
"lcname": "symclosestwannier"
}