5.46. xc.utils

Utility functions for exchange-correlation functionals.

Functions

get_exc

Get the exchange-correlation energy density.

get_vxc

Get the exchange-correlation potential.

get_xc

Handle and get exchange-correlation functionals.

get_xc_defaults

Get the default parameters and values for a given set of functionals.

get_zeta

Calculate the relative spin polarization.

mock_xc

Mock exchange-correlation functional with no effect (spin-paired).

parse_functionals

Parse exchange-correlation functional strings to the internal format.

parse_xc_libxc

Parse functional type by its ID using pylibxc.

parse_xc_pyscf

Parse functional type by its ID using PySCF.

parse_xc_type

Parse functional strings to identify the corresponding functional type.

Data

eminus.xc.utils.IMPLEMENTED

Map functional names with their respective implementation.

eminus.xc.utils.XC_MAP

Map functional shorthands to the actual functional names.

eminus.xc.utils.ALIAS

Dictionary of common functional aliases.