Struct qsym2::basis::ao::BasisAngularOrder

pub struct BasisAngularOrder<'a> { /* private fields */ }

Structure containing the angular momentum information of an atomic-orbital basis set that is required for symmetry transformation to be performed.

Implementations

impl<'a> BasisAngularOrder<'a>

pub fn new(batms: &[BasisAtom<'a>]) -> Self

Constructs a new BasisAngularOrder structure from the constituting BasisAtoms.

Arguments

• batms - The constituent BasisAtoms.

pub fn n_atoms(&self) -> usize

The number of atoms in the basis.

pub fn n_funcs(&self) -> usize

The number of basis functions in this basis.

pub fn atom_boundary_indices(&self) -> Vec<(usize, usize)>

The ordered tuples of 0-based shell indices indicating the starting (inclusive) and ending (exclusive) shell positions of the atoms in this basis.

pub fn shell_boundary_indices(&self) -> Vec<(usize, usize)>

The ordered tuples of 0-based function indices indicating the starting (inclusive) and ending (exclusive) positions of the shells in this basis.

pub fn basis_shells(&self) -> impl Iterator<Item = &BasisShell> + '_

An iterator over the constituent BasisShells in this basis.

Trait Implementations

impl<'a> Clone for BasisAngularOrder<'a>

fn clone(&self) -> BasisAngularOrder<'a>

Returns a copy of the value.

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

Performs copy-assignment from source.

impl<'a> Debug for BasisAngularOrder<'a>

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

Formats the value using the given formatter.

impl<'a> Display for BasisAngularOrder<'a>

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

Formats the value using the given formatter.

impl<'a> Hash for BasisAngularOrder<'a>

fn hash<__H: Hasher>(&self, state: &mut __H)

Feeds this value into the given Hasher.

fn hash_slice<H>(data: &[Self], state: &mut H)

where H: Hasher, Self: Sized,

Feeds a slice of this type into the given Hasher.

impl<'a> PartialEq for BasisAngularOrder<'a>

fn eq(&self, other: &BasisAngularOrder<'a>) -> bool

This method tests for self and other values to be equal, and is used by ==.

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

This method tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl<'a> PermutableCollection for BasisAngularOrder<'a>

fn get_perm_of(&self, other: &Self) -> Option<Permutation<Self::Rank>>

Determines the permutation of BasisAtoms to map self to other.

Arguments

• other - Another BasisAngularOrder to be compared with self.

Returns

Returns a permutation that permutes the ordinary atoms of self to give other, or None if no such permutation exists.

type Rank = usize

The type of the rank of the permutation.

fn permute(&self, perm: &Permutation<Self::Rank>) -> Result<Self, Error>

Permutes the items in the current collection by perm and returns a new collection with the permuted items.

fn permute_mut(&mut self, perm: &Permutation<Self::Rank>) -> Result<(), Error>

Permutes in-place the items in the current collection by perm.

impl<'a> Eq for BasisAngularOrder<'a>

impl<'a> StructuralPartialEq for BasisAngularOrder<'a>