Struct qsym2::target::vibration::vibration_analysis::VibrationalCoordinateSymmetryOrbit

pub struct VibrationalCoordinateSymmetryOrbit<'a, G, T>
where
    G: SymmetryGroupProperties,
    T: ComplexFloat + Debug + Lapack,
    VibrationalCoordinate<'a, T>: SymmetryTransformable,
{ /* private fields */ }

Structure to manage symmetry orbits (i.e. orbits generated by symmetry groups) of vibrational coordinates.

Implementations

impl<'a, G, T> VibrationalCoordinateSymmetryOrbit<'a, G, T>

where G: SymmetryGroupProperties + Clone, T: ComplexFloat + Debug + Lapack, VibrationalCoordinate<'a, T>: SymmetryTransformable,

pub fn builder() -> VibrationalCoordinateSymmetryOrbitBuilder<'a, G, T>

Returns a builder to construct a new VibrationalCoordinateSymmetryOrbit.

impl<'a, G> VibrationalCoordinateSymmetryOrbit<'a, G, f64>

where G: SymmetryGroupProperties,

pub fn calc_xmat( &mut self, preserves_full_rank: bool, ) -> Result<&mut Self, Error>

Calculates the $\mathbf{X}$ matrix for real and symmetric overlap matrix $\mathbf{S}$ between the symmetry-equivalent vibrational coordinates in the orbit.

The resulting $\mathbf{X}$ is stored in the orbit.

Arguments

• preserves_full_rank - If true, when $\mathbf{S}$ is already of full rank, then $\mathbf{X}$ is set to be the identity matrix to avoid mixing the orbit molecular orbitals. If false, $\mathbf{X}$ also orthogonalises $\mathbf{S}$ even when it is already of full rank.

impl<'a, G, T> VibrationalCoordinateSymmetryOrbit<'a, G, Complex<T>>

where G: SymmetryGroupProperties, T: Float + Scalar<Complex = Complex<T>>, Complex<T>: ComplexFloat<Real = T> + Scalar<Real = T, Complex = Complex<T>> + Lapack, VibrationalCoordinate<'a, Complex<T>>: SymmetryTransformable + Overlap<Complex<T>, Ix2>,

pub fn calc_xmat( &mut self, preserves_full_rank: bool, ) -> Result<&mut Self, Error>

Calculates the $\mathbf{X}$ matrix for complex and symmetric or Hermitian overlap matrix $\mathbf{S}$ between the symmetry-equivalent vibrational coordinates in the orbit.

The resulting $\mathbf{X}$ is stored in the orbit.

Arguments

• preserves_full_rank - If true, when $\mathbf{S}$ is already of full rank, then $\mathbf{X}$ is set to be the identity matrix to avoid mixing the orbit molecular orbitals. If false, $\mathbf{X}$ also orthogonalises $\mathbf{S}$ even when it is already of full rank.

Trait Implementations

impl<'a, G, T> Clone for VibrationalCoordinateSymmetryOrbit<'a, G, T>

where G: SymmetryGroupProperties + Clone, T: ComplexFloat + Debug + Lapack + Clone, VibrationalCoordinate<'a, T>: SymmetryTransformable,

fn clone(&self) -> VibrationalCoordinateSymmetryOrbit<'a, G, T>

Returns a copy of the value.

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

Performs copy-assignment from source.

impl<'a, G, T> Orbit<G, VibrationalCoordinate<'a, T>> for VibrationalCoordinateSymmetryOrbit<'a, G, T>

where G: SymmetryGroupProperties, T: ComplexFloat + Debug + Lapack, VibrationalCoordinate<'a, T>: SymmetryTransformable,

type OrbitIter = OrbitIterator<'a, G, VibrationalCoordinate<'a, T>>

Type of the iterator over items in the orbit.

fn group(&self) -> &G

The group generating the orbit.

fn origin(&self) -> &VibrationalCoordinate<'a, T>

The origin of the orbit.

fn iter(&self) -> Self::OrbitIter

An iterator over items in the orbit arising from the action of the group on the origin.

impl<'a, G, T> RepAnalysis<G, VibrationalCoordinate<'a, T>, T, Dim<[usize; 2]>> for VibrationalCoordinateSymmetryOrbit<'a, G, T>

where G: SymmetryGroupProperties, G::CharTab: SubspaceDecomposable<T>, T: Lapack + ComplexFloat<Real = <T as Scalar>::Real> + Debug + Mul<<T as ComplexFloat>::Real, Output = T>, <T as ComplexFloat>::Real: Debug + Zero + RelativeEq<<T as ComplexFloat>::Real> + AbsDiffEq<Epsilon = <T as Scalar>::Real>, VibrationalCoordinate<'a, T>: SymmetryTransformable,

fn set_smat(&mut self, smat: Array2<T>)

Sets the overlap matrix between the items in the orbit.

fn smat(&self) -> Option<&Array2<T>>

Returns the overlap matrix between the items in the orbit.

fn xmat(&self) -> &Array2<T>

Returns the transformation matrix $\mathbf{X}$ for the overlap matrix $\mathbf{S}$ between the items in the orbit.

fn norm_preserving_scalar_map(&self, i: usize) -> Result<fn(_: T) -> T, Error>

Returns the norm-preserving scalar map $f$ for every element of the generating group defined by

fn integrality_threshold(&self) -> <T as ComplexFloat>::Real

Returns the threshold for integrality checks of irreducible representation or corepresentation multiplicities.

fn eigenvalue_comparison_mode(&self) -> &EigenvalueComparisonMode

Returns the enumerated type specifying the comparison mode for filtering out orbit overlap eigenvalues.

fn calc_smat( &mut self, metric: Option<&Array<T, D>>, metric_h: Option<&Array<T, D>>, use_cayley_table: bool, ) -> Result<&mut Self, Error>

Calculates and stores the overlap matrix between items in the orbit, with respect to a metric of the basis in which these items are expressed.

fn normalise_smat(&mut self) -> Result<&mut Self, Error>

Normalises overlap matrix between items in the orbit such that its diagonal entries are unity.

fn calc_tmat(&self, op: &G::GroupElement) -> Result<Array2<T>, Error>

Computes the $\mathbf{T}(g)$ matrix for a particular element $g$ of the generating group.

fn calc_dmat(&self, op: &G::GroupElement) -> Result<Array2<T>, Error>

Computes the representation or corepresentation matrix $\mathbf{D}(g)$ for a particular element $g$ in the generating group in the basis of the orbit.

fn calc_character(&self, op: &G::GroupElement) -> Result<T, Error>

Computes the character of a particular element $g$ in the generating group in the basis of the orbit.

fn calc_characters( &self, ) -> Result<Vec<(<G as ClassProperties>::ClassSymbol, T)>, Error>

Computes the characters of the elements in a conjugacy-class transversal of the generating group in the basis of the orbit.

fn analyse_rep( &self, ) -> Result<<<G as CharacterProperties>::CharTab as SubspaceDecomposable<T>>::Decomposition, DecompositionError>

Reduces the representation or corepresentation spanned by the items in the orbit to a direct sum of the irreducible representations or corepresentations of the generating group.