5.51. extras.libxc

Interface to use Libxc functionals.

For a list of available functionals, see: https://libxc.gitlab.io/functionals

One can install pylibxc by compiling Libxc according to https://libxc.gitlab.io/installation/#python-library

Alternatively, one can use the PySCF Libxc interface with:

pip install eminus[libxc]

Functions

libxc_functional	Handle Libxc exchange-correlation functionals via pylibxc.
pyscf_functional	Handle Libxc exchange-correlation functionals via PySCF.