├── .github └── workflows │ ├── package.yml │ └── test.yml ├── .gitignore ├── .zenodo.json ├── LICENSE ├── README.md ├── img ├── color.png ├── convert.sh ├── cover.png └── cover.svg ├── pyproject.toml ├── requirements.txt ├── tests └── test.py └── xcauto ├── __init__.py ├── derv.py └── functionals ├── __init__.py ├── becke.py ├── lyp.py ├── pbe.py ├── slater.py ├── utils.py └── vwn.py /.github/workflows/package.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/.github/workflows/package.yml -------------------------------------------------------------------------------- /.github/workflows/test.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/.github/workflows/test.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | __pycache__/ 2 | venv/ 3 | -------------------------------------------------------------------------------- /.zenodo.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/.zenodo.json -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/README.md -------------------------------------------------------------------------------- /img/color.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/img/color.png -------------------------------------------------------------------------------- /img/convert.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/img/convert.sh -------------------------------------------------------------------------------- /img/cover.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/img/cover.png -------------------------------------------------------------------------------- /img/cover.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/img/cover.svg -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/pyproject.toml -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | flit 2 | -------------------------------------------------------------------------------- /tests/test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/tests/test.py -------------------------------------------------------------------------------- /xcauto/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/xcauto/__init__.py -------------------------------------------------------------------------------- /xcauto/derv.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/xcauto/derv.py -------------------------------------------------------------------------------- /xcauto/functionals/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/xcauto/functionals/__init__.py -------------------------------------------------------------------------------- /xcauto/functionals/becke.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/xcauto/functionals/becke.py -------------------------------------------------------------------------------- /xcauto/functionals/lyp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/xcauto/functionals/lyp.py -------------------------------------------------------------------------------- /xcauto/functionals/pbe.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/xcauto/functionals/pbe.py -------------------------------------------------------------------------------- /xcauto/functionals/slater.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/xcauto/functionals/slater.py -------------------------------------------------------------------------------- /xcauto/functionals/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/xcauto/functionals/utils.py -------------------------------------------------------------------------------- /xcauto/functionals/vwn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dftlibs/xcauto/HEAD/xcauto/functionals/vwn.py --------------------------------------------------------------------------------