5.51. 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.