Struct CorrectedPotential 

pub struct CorrectedPotential<'a> { /* private fields */ }

The static potential plus the selected corrections, at one kinetic energy (the exchange and the polarization cutoff depend on it). Build the solver with CorrectedPotential::solver so the solver energy cannot differ from the one the potential was built for.

Implementations

impl<'a> CorrectedPotential<'a>

pub fn new( stat: &'a dyn ScreenedPotential, dens: &'a dyn ElectronDensity, energy_ev: f64, corrections: &Corrections, ) -> Result<Self, ElasticError>

Build the corrected potential of stat with density dens at kinetic energy energy_ev (eV, > 0).

pub fn energy_ev(&self) -> f64

Kinetic energy the potential was built for, eV.

pub fn metadata(&self) -> &CorrectionMetadata

What this potential includes.

pub fn exchange_energy(&self, r: f64) -> f64

Exchange potential energy at r (0 when exchange is off), hartree.

pub fn polarization_energy(&self, r: f64) -> f64

Polarization potential V_pol(r), Eq. (3), without the join or the outer cut (0 when the correction is off), hartree.

pub fn correlation_polarization_energy(&self, r: f64) -> f64

Correlation-polarization potential V_cp(r), Eq. (9), with the outer cut (0 when off), hartree.

pub fn solver( &self, opts: SolverOptions, ) -> Result<ElasticSolver<'_>, ElasticError>

A solver at the energy this potential was built for.

Trait Implementations

impl Debug for CorrectedPotential<'_>

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

Formats the value using the given formatter.

impl ScreenedPotential for CorrectedPotential<'_>

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 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 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.