qimpy.dft.electrons.xc.functional.FunctionalsLibxc

class FunctionalsLibxc(spin_polarized, libxc_names)

Bases: Functional

Evaluate one or more functionals from Libxc together.

Parameters

• spin_polarized (bool) –

• libxc_names (dict[str, float]) –

__init__(spin_polarized, libxc_names)

Initialize from Libxc names with scale factors for each.

Parameters

• spin_polarized (bool) –

• libxc_names (dict[str, float]) –

Return type

None

Methods

__init__	Initialize from Libxc names with scale factors for each.
from_xc	Convert data array from XC to internal form.
to_xc	Convert data array from internal to XC form.

Attributes

has_correlation	Whether functional includes correlation
has_energy	Whether functional has meaningful total energy
has_exchange	Whether functional includes exchange
has_kinetic	Whether functional includes kinetic energy
name	Optional name of functional used for reporting initialization
needs_lap	Whether functional needs Laplacian \(\nabla^2 n\)
needs_sigma	Whether functional needs gradient \(\sigma\)
needs_tau	Whether functional needs KE density \(\tau\)
scale_factor	Scale factor in energy and potential

from_xc(v, v_ref)

Convert data array from XC to internal form. v_ref provides the reference shape for the output.

Parameters

• v (ndarray) –

• v_ref (Tensor) –

Return type

Tensor

to_xc(v)

Convert data array from internal to XC form.

Parameters

v (Tensor) –

Return type

ndarray