Struct BasisShell

pub struct BasisShell {
    pub l: u32,
    pub shell_order: ShellOrder,
}

Structure representing a shell in an atomic-orbital basis set.

Fields

l: u32

A non-negative integer indicating the rank of the shell. If this shell is pure, the rank equals its angular momentum. If this shell is Cartesian, the rank is the sum of the exponents of the Cartesian coordinates. If this shell is a spinor, the rank is twice its angular momentum.

shell_order: ShellOrder

An enum indicating the type of the angular functions in a shell and how they are ordered.

Implementations

impl BasisShell

pub fn new(l: u32, shl_ord: ShellOrder) -> Self

Constructs a new BasisShell.

Arguments

• l - The rank of this shell, which is equal to $l_{\mathrm{pure}}$ for a pure shell, $l_{\mathrm{cart}}$ for a Cartesian shell, or $2j$ for a spinor shell.
• shl_ord - A ShellOrder structure specifying the type and ordering of the basis functions in this shell.

pub fn n_funcs(&self) -> usize

The number of basis functions in this shell.

Trait Implementations

impl Clone for BasisShell

fn clone(&self) -> BasisShell

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for BasisShell

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

Formats the value using the given formatter.

impl Hash for BasisShell

fn hash<__H: Hasher>(&self, state: &mut __H)

Feeds this value into the given Hasher.

fn hash_slice<H>(data: &[Self], state: &mut H)

where H: Hasher, Self: Sized,

Feeds a slice of this type into the given Hasher.

impl PartialEq for BasisShell

fn eq(&self, other: &BasisShell) -> 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 Eq for BasisShell

impl StructuralPartialEq for BasisShell