Struct BasisSet 

pub struct BasisSet {
    pub name: String,
    pub elements: HashMap<String, ElementBasis>,
}

A named basis set (e.g., “STO-3G”, “6-31G*”, “cc-pVDZ”).

Fields

name: String

Name of the basis set.

elements: HashMap<String, ElementBasis>

Per-element basis data.

Implementations

impl BasisSet

pub fn new(name: impl Into<String>) -> Self

Create an empty basis set.

pub fn add_element(&mut self, basis: ElementBasis)

Add an element basis.

pub fn total_basis_functions(&self, atom_symbols: &[&str]) -> usize

Total number of basis functions for a molecule described by atom_symbols.

Trait Implementations

impl Clone for BasisSet

fn clone(&self) -> BasisSet

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for BasisSet

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

Formats the value using the given formatter.