.gitignore
.gitlab-ci.yml
COMPILATION.md
CONTRIBUTING.md
MANIFEST.in
README.md
build.sh
meta.yaml
pyproject.toml
setup.py
versiontest.py
.vscode/settings.json
docs/Makefile
docs/api.rst
docs/background.rst
docs/community_guidelines.rst
docs/conf.py
docs/index.rst
docs/installation.rst
docs/make.bat
docs/user_interface.rst
docs/_static/css/custom.css
docs/_static/img/favicon.ico
docs/_static/img/pydft_128px.png
docs/_static/img/pydft_192px.png
docs/_static/img/pydft_256px.png
docs/_static/img/pydft_500px.png
docs/_static/img/pydft_logo_128px.png
docs/_static/img/pydft_logo_512px.png
docs/_static/img/pydft_logo_full_512px.png
docs/_static/img/user_interface/01-electron-density.png
docs/_static/img/user_interface/02-electron-density-gradient.png
docs/_static/img/user_interface/03-matrices.png
docs/_static/img/user_interface/04-kohn-sham-orbitals.png
docs/_static/img/user_interface/05-orbital-contour-plot.png
docs/_static/img/user_interface/06-becke-grid.png
docs/_static/img/user_interface/06-grid-points.png
docs/_static/img/user_interface/07-spherical-harmonics-projection.png
docs/_static/img/user_interface/08-correlation-potential.png
docs/_static/img/user_interface/08-exchange-potential.png
docs/_templates/breadcrumbs.html
docs/scripts/00-start.py
docs/scripts/00-verbose.py
docs/scripts/00-xc.py
docs/scripts/01-electron-density.py
docs/scripts/02-electron-density-gradient.py
docs/scripts/03-energy-decomposition.py
docs/scripts/03-matrices.py
docs/scripts/04-kohn-sham-orbitals.py
docs/scripts/05-orbital-contour-plot.py
docs/scripts/06-becke-grid.py
docs/scripts/06-grid-points.py
docs/scripts/07-hartee-potential.py
docs/scripts/07-spherical-harmonics-projection.py
docs/scripts/08-correlation-potential.py
docs/scripts/08-exchange-potential.py
examples/.gitignore
examples/benzene_atomic_cells.py
examples/bonding_analysis_co.py
examples/co.py
examples/co_screening.py
examples/co_xc.py
examples/dft_vs_hf.py
examples/h2.py
pydft/__init__.py
pydft/_version.py
pydft/angulargrid.py
pydft/atomicgrid.py
pydft/bragg_slater.py
pydft/dft.py
pydft/moleculargrid.py
pydft/spherical_harmonics.py
pydft/xcfunctionals.py
pydft.egg-info/PKG-INFO
pydft.egg-info/SOURCES.txt
pydft.egg-info/dependency_links.txt
pydft.egg-info/not-zip-safe
pydft.egg-info/requires.txt
pydft.egg-info/top_level.txt
tests/test_dft.py
tests/test_energy_decomposition.py
tests/test_moleculargrid.py
tests/test_version.py
tests/test_xc.py