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ScreenedPotential

lindhard::electron::elastic

Trait ScreenedPotential 

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pub trait ScreenedPotential: Sync {
    // Required methods
    fn energy(&self, r: f64) -> f64;
    fn length_scale(&self) -> f64;

    // Provided methods
    fn nuclear_charge(&self) -> f64 { ... }
    fn breakpoints(&self) -> Vec<f64> { ... }
    fn bound_energy_ev(&self) -> Option<f64> { ... }
    fn correction_metadata(&self) -> CorrectionMetadata { ... }
    fn matching_radius(&self, threshold: f64) -> f64 { ... }
}
Expand description

A static, spherically symmetric potential energy of the electron.

Required Methods§

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

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

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fn length_scale(&self) -> f64

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

Provided Methods§

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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.

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

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

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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.

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fn correction_metadata(&self) -> CorrectionMetadata

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

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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.

Dyn Compatibility§

This trait is dyn compatible.

In older versions of Rust, dyn compatibility was called "object safety".

Implementors§