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