horton_part.periodic.basis module

Basis loaders and radial shapes for periodic stockholder partitioning.

class ExponentialShape(order, exponent)

Bases: object

Normalized spherical function proportional to exp(-alpha r**order).

__init__(order, exponent)

cutoff(density_cutoff, scale=1.0)

Return a radius beyond which the scaled shape is below a cutoff.

evaluate(radii)

Evaluate the unit-integral radial shape.

exponent: float

order: float

class RadialSplineState(charge, electrons, radii, radial_weights, density, energy_hartree=None, bound_to_electron_loss=None)

Bases: object

One isolated atomic state represented by a unit-integral radial spline.

__init__(charge, electrons, radii, radial_weights, density, energy_hartree=None, bound_to_electron_loss=None)

bound_to_electron_loss: Optional[bool] = None

charge: int

cutoff(density_cutoff, scale=1.0)

Return the tabulated radius needed for a scaled density cutoff.

density: ndarray

electrons: int

energy_hartree: Optional[float] = None

evaluate(radii)

Evaluate the unit-integral state shape at radial distances.

radial_weights: ndarray

radii: ndarray

load_lisa_basis(source)

Load legacy HORTON-Part or versioned LISA exponential basis data.

load_spline_proatoms(source, population_tolerance=1e-06)

Load electron-normalized isolated atomic densities as unit radial shapes.