Struct qsym2::basis::ao::PureOrder

pub struct PureOrder {
    pub lpure: u32,
    /* private fields */
}

Structure to contain information about the ordering of pure Gaussians of a certain rank.

Fields

lpure: u32

The rank of the pure Gaussians.

Implementations

impl PureOrder

pub fn new(mls: &[i32]) -> Result<Self, Error>

Constructs a new PureOrder structure from its constituting $m_l$ values.

pub fn increasingm(lpure: u32) -> Self

Constructs a new PureOrder structure for a specified rank with increasing-$m$ order.

Arguments

• lpure - The required pure Gaussian rank.

Returns

A PureOrder struct for a specified rank with increasing-$m$ order.

pub fn decreasingm(lpure: u32) -> Self

Constructs a new PureOrder structure for a specified rank with decreasing-$m$ order.

Arguments

• lpure - The required pure Gaussian rank.

Returns

A PureOrder struct for a specified rank with decreasing-$m$ order.

pub fn molden(lpure: u32) -> Self

Constructs a new PureOrder structure for a specified rank with Molden order.

Arguments

• lpure - The required pure Gaussian rank.

Returns

A PureOrder struct for a specified rank with Molden order.

pub fn verify(&self) -> bool

Verifies if this PureOrder struct is valid.

Returns

A boolean indicating if this PureOrder struct is valid.

pub fn iter(&self) -> Iter<'_, i32>

Iterates over the constituent $m_l$ values.

pub fn ncomps(&self) -> usize

Returns the number of pure components in the shell.

pub fn get_m_with_index(&self, i: usize) -> Option<i32>

Returns the $m$ value with a specified index in this shell.

Trait Implementations

impl Clone for PureOrder

fn clone(&self) -> PureOrder

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for PureOrder

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

Formats the value using the given formatter.

impl Display for PureOrder

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

Formats the value using the given formatter.

impl Hash for PureOrder

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 PartialEq for PureOrder

fn eq(&self, other: &PureOrder) -> 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 PermutableCollection for PureOrder

type Rank = usize

The type of the rank of the permutation.

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

Determines the permutation, if any, that maps self to other.

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 Eq for PureOrder

impl StructuralPartialEq for PureOrder