Struct TwoElectronIntegrals 

pub struct TwoElectronIntegrals { /* private fields */ }

Store two-electron integrals in a compact format.

For N basis functions, there are N⁴ integrals but only N(N+1)/2 × (N(N+1)/2 + 1)/2 unique ones due to symmetry: (μν|λσ) = (νμ|λσ) = (μν|σλ) = (λσ|μν) = …

Implementations

impl TwoElectronIntegrals

pub fn compute(basis: &BasisSet) -> Self

Compute all unique two-electron integrals for the basis set.

pub fn get(&self, mu: usize, nu: usize, lam: usize, sig: usize) -> f64

Get integral (μν|λσ).

pub fn n_basis(&self) -> usize

Number of basis functions.

pub fn from_raw(data: Vec<f64>, n_basis: usize) -> Self

Construct from pre-computed raw data (e.g. from GPU dispatch).

pub fn compute_parallel(basis: &BasisSet) -> Self

Compute two-electron integrals using rayon parallelism.

Parallelizes the outer i loop. Each thread writes to a disjoint sub-region via a Mutex-protected accumulation step.

Trait Implementations

impl Clone for TwoElectronIntegrals

fn clone(&self) -> TwoElectronIntegrals

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for TwoElectronIntegrals

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

Formats the value using the given formatter.