Struct SquareWell 

pub struct SquareWell { /* private fields */ }

Spherical square well V = -depth for r < radius, 0 beyond (hartree, bohr). A negative depth is a barrier.

Implementations

impl SquareWell

pub fn new(depth: f64, radius: f64) -> Result<Self, ElasticError>

Build a well; radius must be positive and depth finite.

pub fn depth(&self) -> f64

Depth V0 (the potential energy inside is -V0), hartree.

pub fn radius(&self) -> f64

Well radius, bohr.

Trait Implementations

impl Clone for SquareWell

fn clone(&self) -> SquareWell

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Copy for SquareWell

impl Debug for SquareWell

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl PartialEq for SquareWell

fn eq(&self, other: &SquareWell) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl ScreenedPotential for SquareWell

fn energy(&self, r: f64) -> f64

Potential energy V(r) of the electron, hartree, at radius r bohr. Attractive potentials are negative.

fn breakpoints(&self) -> Vec<f64>

Radii at which V is discontinuous; the integrator restarts there.

fn length_scale(&self) -> f64

A length over which V changes appreciably, bohr. It caps the step.

fn matching_radius(&self, _threshold: f64) -> f64

Radius beyond which the potential is neglected: the smallest radius on a geometric grid (ratio 1.05, from length_scale) with |r V(r)| < threshold that also lies beyond every breakpoint.

fn nuclear_charge(&self) -> f64

Coefficient Z of the point-Coulomb singularity V -> -Z/r at the origin (0 for a regular potential). Selects the series used to start the integration.

fn bound_energy_ev(&self) -> Option<f64>

The kinetic energy (eV) this potential was built for, when it depends on one (such as CorrectedPotential, whose exchange and polarization cutoff use the energy). ElasticSolver::new rejects any other solver energy. The default, None, accepts every energy.

fn correction_metadata(&self) -> CorrectionMetadata

Which corrections the potential includes; copied into ElasticResult::corrections by solve. The default reports both off.

impl StructuralPartialEq for SquareWell