Struct Operator 

pub struct Operator {
    pub terms: Vec<Term>,
    pub origin: Vec3,
}

A one-electron operator: a sum of Terms, polynomial in r and p, with a documented origin for its r factors (the multipole / gauge origin).

Adding a new integral type is constructing one of these — see the constructors (Operator::dipole, Operator::quadrupole, Operator::momentum, Operator::angular_momentum, …). The engines are untouched.

Fields

terms: Vec<Term>

The terms summed to form the operator.

origin: Vec3

Origin for the r factors (multipole / gauge origin), in bohr.

Implementations

impl Operator

pub fn new(terms: Vec<Term>, origin: Vec3) -> Self

Construct an operator from its terms and r-origin.

pub fn identity() -> Self

The identity operator — its integral is the plain overlap ⟨a|b⟩.

pub fn dipole(axis: usize, origin: Vec3) -> Self

The dipole component r_axis about origin — ⟨a|(r−O)_axis|b⟩. Real-symmetric.

pub fn quadrupole(i: usize, j: usize, origin: Vec3) -> Self

The second-moment / quadrupole component r_i r_j about origin — ⟨a|(r−O)_i (r−O)_j|b⟩. Real-symmetric.

pub fn kinetic() -> Self

The kinetic-energy operator −½∇² = ½ p·p. Real-symmetric; reproduces crate::os::kinetic_into.

pub fn momentum(axis: usize) -> Self

The momentum component p_axis = −i∂_axis. Imaginary/antisymmetric.

pub fn angular_momentum(axis: usize, origin: Vec3) -> Self

The orbital-angular-momentum component (r × p)_axis about origin, e.g. L_x = (r−O)_y p_z − (r−O)_z p_y. Imaginary/antisymmetric (the i is carried explicitly).

pub fn degree(&self) -> usize

The operator’s polynomial degree: the largest number of factors in any term. The ket is raised by at most this much, so a shell pair is evaluable iff l_ket + degree ≤ MAX_L.

Trait Implementations

impl Clone for Operator

fn clone(&self) -> Operator

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Operator

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

Formats the value using the given formatter.

impl PartialEq for Operator

fn eq(&self, other: &Operator) -> 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 Operator