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