bast / xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives

Copyright Ulf Ekström and contributors 2009-2020.

License

XCFun is licensed under version 2.0 of the Mozilla Public License (MPLv2.0), see LICENSE.md.

Documentation

The documentation is available at https://xcfun.readthedocs.io.

XCFun can be installed with popular package managers:

• Spack: https://xcfun.readthedocs.io/en/latest/using.html#installing-using-spack
• Conda: https://xcfun.readthedocs.io/en/latest/using.html#installing-using-conda