Struct Shell 

pub struct Shell {
    pub center_idx: usize,
    pub center: [f64; 3],
    pub shell_type: ShellType,
    pub exponents: Vec<f64>,
    pub coefficients: Vec<f64>,
}

A contracted Gaussian shell centered on an atom.

Fields

center_idx: usize

Center index (atom index).

center: [f64; 3]

Center position [x, y, z] in Å (converted to Bohr internally).

shell_type: ShellType

Shell type (S or P).

exponents: Vec<f64>

Primitive exponents (α values in Bohr^-2).

coefficients: Vec<f64>

Contraction coefficients (normalized).

Implementations

impl Shell

pub fn n_functions(&self) -> usize

Number of basis functions in this shell.

pub fn normalize(&mut self)

Normalize contraction coefficients by multiplying by primitive norms and then normalizing the entire contracted shell.

Trait Implementations

impl Clone for Shell

fn clone(&self) -> Shell

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Shell

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

Formats the value using the given formatter.