Struct Yukawa 

pub struct Yukawa { /* private fields */ }

Exponentially screened Coulomb potential V(r) = -Z exp(-r/a)/r (hartree, bohr). Its first-Born cross sections are analytic.

Implementations

impl Yukawa

pub fn new(z: f64, screening_length: f64) -> Result<Self, ElasticError>

z is the (positive for attraction) charge, screening_length the screening length a in bohr.

pub fn z(&self) -> f64

Charge Z.

pub fn screening_length(&self) -> f64

Screening length, bohr.

Trait Implementations

impl Clone for Yukawa

fn clone(&self) -> Yukawa

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for Yukawa

impl Debug for Yukawa

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

Formats the value using the given formatter.

impl ElectronDensity for Yukawa

Poisson density of V = -Z exp(-r/a)/r (the one-term case of Salvat et al. (1987) Eq. (12)): rho = Z exp(-r/a)/(4 pi a^2 r). A fixture density.

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

Electron number density at radius r bohr, electrons per bohr^3 (>= 0).

fn density_source(&self) -> String

Where the density comes from (recorded in the result metadata).

impl PartialEq for Yukawa

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

Equality operator ==.

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

Inequality operator !=.

impl ScreenedPotential for Yukawa

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

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

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 length_scale(&self) -> f64

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

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

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

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.

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.

impl StructuralPartialEq for Yukawa