Struct CuestAOShell 

pub struct CuestAOShell { /* private fields */ }

A cuEST AO shell object (cuestAOShell_t).

See CuestShellSpec for the input data and normalization conventions.

Implementations

impl CuestAOShell

pub fn new( context: &CuestContext, spec: &CuestShellSpec, ) -> Result<Self, CuestError>

Create a shell from spec on the given context.

The spec’s primitive lists are validated again here: the fields of CuestShellSpec are public, and cuEST reads exponents.len() coefficients from both arrays.

pub fn spec(&self) -> &CuestShellSpec

The specification this shell was created from.

pub fn l(&self) -> u64

Angular momentum quantum number (L).

pub fn is_pure(&self) -> bool

Whether the shell uses pure (spherical) functions.

pub fn num_primitive(&self) -> u64

Number of primitive Gaussians.

pub fn num_ao(&self) -> u64

Number of basis functions of this shell (pure or Cartesian as set).

pub fn num_pure(&self) -> u64

Number of pure (spherical) AOs.

pub fn num_cart(&self) -> u64

Number of Cartesian AOs.

pub fn query<A: AoshellAttribute>(&self) -> Result<A::Value, CuestError>

Query an attribute through the typed attribute mechanism.

pub fn raw_handle(&self) -> cuestAOShell_t

The raw cuEST shell handle (escape hatch).

Trait Implementations

impl Clone for CuestAOShell

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for CuestAOShell

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

Formats the value using the given formatter.

impl Send for CuestAOShell