LibXCFunctional

class psi4.core.LibXCFunctional

Bases: Functional

docstring

Methods Summary

density_cutoff(self)	docstring
get_mix_data(self)	docstring
query_libxc(self, arg0)	query libxc regarding functional parameters.
set_density_cutoff(self, arg0)	docstring
set_omega(self, arg0)	docstring
set_tweak(*args, **kwargs)	Overloaded function.
xclib_description()	query libxc for version and citation

Methods Documentation

density_cutoff(self: psi4.core.LibXCFunctional) → float

docstring

get_mix_data(self: psi4.core.LibXCFunctional) → list[tuple[str, int, float]]

docstring

query_libxc(self: psi4.core.LibXCFunctional, arg0: str) → dict[str, float]

query libxc regarding functional parameters.

set_density_cutoff(self: psi4.core.LibXCFunctional, arg0: float) → None

docstring

set_omega(self: psi4.core.LibXCFunctional, arg0: float) → None

docstring

set_tweak(*args, **kwargs)

Overloaded function.

1. set_tweak(self: psi4.core.LibXCFunctional, tweaks: list[float], quiet: bool = False) -> None

Set all tweaks on a LibXC functional through a list. Deprecated in v1.4

2. set_tweak(self: psi4.core.LibXCFunctional, tweaks: dict[str, float], quiet: bool = False) -> None

Set all tweaks on a LibXC functional through a dictionary of names (usually underscore prepended) and values. New in v1.4

xclib_description() → str

query libxc for version and citation