Struct AtomicElastic 

pub struct AtomicElastic { /* private fields */ }

Partial-wave results of one element over an energy grid.

Implementations

impl AtomicElastic

pub fn compute( z: u8, pot: &dyn ScreenedPotential, description: &str, energy_ev: &[f64], solver: SolverOptions, ) -> Result<Self, ElasticTableError>

Solve element z with potential pot (described by description) at every energy of energy_ev. Energies run in parallel; the result and any error (the one at the lowest failing energy) do not depend on the thread count.

pub fn compute_corrected( z: u8, pot: &dyn ScreenedPotential, density: &dyn ElectronDensity, description: &str, energy_ev: &[f64], corrections: &Corrections, solver: SolverOptions, ) -> Result<Self, ElasticTableError>

As AtomicElastic::compute, with the optional exchange and correlation-polarization corrections of super::corrections added to the static potential pot at every energy (the corrected potential depends on the energy, so it is rebuilt per grid point with CorrectedPotential::new). density is the atomic electron density the corrections need. With both corrections off this is AtomicElastic::compute (bit-identical rows). description names the potential and the corrections; it becomes the table’s model and provenance (via combine), and every element of one table must share it.

pub fn z(&self) -> u8

Atomic number.

pub fn potential(&self) -> &str

Description of the potential used.

pub fn solver(&self) -> SolverOptions

Solver settings used.

pub fn rows(&self) -> &[AtomicElasticRow]

One row per grid energy.

Trait Implementations

impl Clone for AtomicElastic

fn clone(&self) -> AtomicElastic

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for AtomicElastic

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

Formats the value using the given formatter.

impl PartialEq for AtomicElastic

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

Equality operator ==.

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

Inequality operator !=.

impl StructuralPartialEq for AtomicElastic