Struct MullikenIrrepSymbol

pub struct MullikenIrrepSymbol { /* private fields */ }

Structure to handle Mulliken irreducible representation symbols.

Implementations

impl MullikenIrrepSymbol

pub fn new(symstr: &str) -> Result<Self, MullikenIrrepSymbolBuilderError>

Parses a string representing a Mulliken irrep symbol.

Some permissible Mulliken irrep symbols:

"T"
"||T|_(2g)|"
"|^(3)|T|_(2g)|"

Arguments

• symstr - A string to be parsed to give a Mulliken symbol.

Errors

Errors when the string cannot be parsed as a generic symbol.

Trait Implementations

impl Clone for MullikenIrrepSymbol

fn clone(&self) -> MullikenIrrepSymbol

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for MullikenIrrepSymbol

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for MullikenIrrepSymbol

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for MullikenIrrepSymbol

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

Formats the value using the given formatter.

impl FromStr for MullikenIrrepSymbol

fn from_str(symstr: &str) -> Result<Self, Self::Err>

Parses a string representing a Mulliken irrep symbol.

Some permissible Mulliken irrep symbols:

"T"
"||T|_(2g)|"
"|^(3)|T|_(2g)|"

Arguments

• symstr - A string to be parsed to give a Mulliken symbol.

Returns

A Result wrapping the constructed Mulliken symbol.

Panics

Panics when unable to construct a Mulliken symbol from the specified string.

Errors

Errors when the string cannot be parsed as a generic symbol.

type Err = MullikenIrrepSymbolBuilderError

The associated error which can be returned from parsing.

impl Hash for MullikenIrrepSymbol

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 LinearSpaceSymbol for MullikenIrrepSymbol

fn dimensionality(&self) -> usize

The dimensionality of the linear space.

fn set_dimensionality(&mut self, dim: usize) -> bool

Sets the dimensionality of the linear space for the symbol.

impl MathematicalSymbol for MullikenIrrepSymbol

fn main(&self) -> String

The main part of the symbol, which primarily denotes the dimensionality of the irrep space.

fn presuper(&self) -> String

The pre-superscript part of the symbol, which can be used to denote antiunitary symmetries or spin multiplicities.

fn postsuper(&self) -> String

The post-superscript part of the symbol, which denotes reflection parity.

fn postsub(&self) -> String

The post-subscript part of the symbol, which denotes inversion parity when available and which disambiguates similar irreps.

fn prefactor(&self) -> String

The prefactor part of the symbol, which is always "1" implicitly because of irreducibility.

fn postfactor(&self) -> String

The postfactor part of the symbol, which is always empty.

fn multiplicity(&self) -> Option<usize>

The dimensionality of the irreducible representation.

fn presub(&self) -> String

The pre-subscript part of the symbol.

impl PartialEq for MullikenIrrepSymbol

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

Tests for self and other values to be equal, and is used by ==.

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

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

impl PartialOrd for MullikenIrrepSymbol

fn partial_cmp(&self, other: &MullikenIrrepSymbol) -> Option<Ordering>

This method returns an ordering between self and other values if one exists.

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

Tests less than (for self and other) and is used by the < operator.

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

Tests less than or equal to (for self and other) and is used by the <= operator.

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

Tests greater than (for self and other) and is used by the > operator.

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

Tests greater than or equal to (for self and other) and is used by the >= operator.

impl Serialize for MullikenIrrepSymbol

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl Eq for MullikenIrrepSymbol

impl StructuralPartialEq for MullikenIrrepSymbol