├── .gitignore ├── .vscode └── settings.json ├── LICENSE ├── README.md ├── README.rst ├── defectpl ├── __init__.py ├── ccd.py ├── cli.py ├── comparepl.py ├── constants.py ├── data.py ├── defectpl.mplstyle ├── defectpl.py ├── io.py ├── plot.py ├── utils.py └── vibspectra1d.py ├── docs ├── api_reference.md ├── getting_started.md ├── index.md ├── installation.md ├── plots │ ├── HR_factor_vs_penergy.svg │ ├── S_omega_HRf_ipr_vs_penergy.svg │ ├── S_omega_HRf_loc_rat_vs_penergy.svg │ ├── S_omega_vs_penergy.svg │ ├── generate_plots.py │ ├── intensity_vs_penergy.svg │ ├── ipr_vs_penergy.svg │ ├── loc_rat_vs_penergy.svg │ ├── one_d_lineshape.svg │ ├── penergy_vs_pmode.svg │ ├── properties.json │ └── qk_vs_penergy.svg ├── plots_gallery.md ├── theory.md ├── theory │ ├── defect_calculations.md │ ├── phonons.md │ ├── photoluminescence.md │ └── selection_rule.md ├── tutorials.md └── usage.md ├── examples ├── 1d_vib_spectra_example.ipynb ├── ccd_run.ipynb ├── diamond.py ├── lineshape.json ├── overlap.json └── plots │ ├── HR_factor_vs_penergy.pdf │ ├── S_omega_HRf_ipr_vs_penergy.pdf │ ├── S_omega_HRf_loc_rat_vs_penergy.pdf │ ├── S_omega_vs_penergy.pdf │ ├── intensity_vs_penergy.pdf │ ├── ipr_vs_penergy.pdf │ ├── loc_rat_vs_penergy.pdf │ ├── penergy_vs_pmode.pdf │ ├── properties.json │ └── qk_vs_penergy.pdf ├── mkdocs.yml ├── poetry.lock ├── pyproject.toml └── tests ├── __init__.py ├── data ├── CONTCAR_ES ├── CONTCAR_GS ├── band.yaml └── properties.json ├── test_defectpl.py └── test_utils.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Shibu778/defectpl/HEAD/.gitignore -------------------------------------------------------------------------------- /.vscode/settings.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Shibu778/defectpl/HEAD/.vscode/settings.json 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