Struct EcpPrimitive 

pub struct EcpPrimitive {
    pub n: i32,
    pub zeta: f64,
    pub coef: f64,
}

One radial primitive d · r^(n−2) · exp(−ζ r²) of an ECP expansion (n ∈ {0, 1, 2, ...}).

Fields

n: i32

Power n of the r^{n−2} prefactor (as tabulated; n ≥ 0).

zeta: f64

Gaussian exponent ζ (bohr⁻²), > 0.

coef: f64

Expansion coefficient d, with the tabulated sign.

Trait Implementations

impl Clone for EcpPrimitive

fn clone(&self) -> EcpPrimitive

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for EcpPrimitive

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

Formats the value using the given formatter.

impl PartialEq for EcpPrimitive

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

Tests for self and other values to be equal, and is used by ==.

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

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl StructuralPartialEq for EcpPrimitive