Struct CuestShellSpec 

pub struct CuestShellSpec {
    pub l: u64,
    pub pure: bool,
    pub exponents: Vec<f64>,
    pub coefficients: Vec<f64>,
}

Specification of one contracted Gaussian shell.

exponents and coefficients are the primitive lists cuEST uses verbatim: coefficients multiply raw (unnormalized) primitives, so coefficients taken from a standard basis file (e.g. .gbs), which are relative to normalized primitives, must be converted with CuestShellSpec::normalized (cuEST’s documented normalization). Both lists are in atomic units.

Fields

l: u64

Angular momentum quantum number (s = 0, p = 1, d = 2, …).

pure: bool

Whether the shell uses pure (spherical) functions instead of Cartesian ones. All shells of a basis must agree.

exponents: Vec<f64>

Primitive Gaussian exponents (all positive).

coefficients: Vec<f64>

Contraction coefficients, one per exponent, used verbatim.

Implementations

impl CuestShellSpec

pub fn new( l: u64, pure: bool, exponents: Vec<f64>, coefficients: Vec<f64>, ) -> Result<Self, CuestError>

Build a shell spec from primitive lists.

Returns CuestError::Rust if the lists are empty or have different lengths.

pub fn normalized(&self, normalization: f64) -> Result<Self, CuestError>

Convert the coefficients to cuEST’s convention, normalized to normalization (usually 1.0).

Input coefficients are interpreted as relative to normalized primitives (the convention of standard basis files); the output folds in the primitive normalization that cuEST’s verbatim convention requires (see normalize_coefficients). Calling this twice is therefore wrong — the result is already in cuEST’s convention.

pub fn num_primitive(&self) -> u64

Number of primitives in the shell.

Trait Implementations

impl Clone for CuestShellSpec

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 CuestShellSpec

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

Formats the value using the given formatter.

impl PartialEq for CuestShellSpec

fn eq(&self, other: &Self) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl StructuralPartialEq for CuestShellSpec