Struct qsym2::target::density::Density

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pub struct Density<'a, T>
where T: ComplexFloat + Lapack,
{ /* private fields */ }
Expand description

Structure to manage particle spatial densities.

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impl<'a, T> Density<'a, T>
where T: ComplexFloat + Clone + Lapack,

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

Returns a builder to construct a new Density.

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pub fn complex_symmetric(&self) -> bool

Returns the complex-symmetric boolean of the density.

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pub fn bao(&self) -> &BasisAngularOrder<'_>

Returns the basis angular order information of the basis set in which the density matrix is expressed.

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pub fn density_matrix(&self) -> &Array2<T>

Returns a shared reference to the density matrix.

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

Returns the threshold with which densities are compared.

Trait Implementations§

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impl<'a, T> Add<&Density<'a, T>> for &Density<'a, T>
where T: ComplexFloat + Lapack,

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type Output = Density<'a, T>

The resulting type after applying the + operator.
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fn add(self, rhs: &Density<'a, T>) -> Self::Output

Performs the + operation. Read more
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impl<'a, T> Add<&Density<'a, T>> for Density<'a, T>
where T: ComplexFloat + Lapack,

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type Output = Density<'a, T>

The resulting type after applying the + operator.
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fn add(self, rhs: &Self) -> Self::Output

Performs the + operation. Read more
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impl<'a, T> Add<Density<'a, T>> for &Density<'a, T>
where T: ComplexFloat + Lapack,

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type Output = Density<'a, T>

The resulting type after applying the + operator.
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fn add(self, rhs: Density<'a, T>) -> Self::Output

Performs the + operation. Read more
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impl<'a, T> Add for Density<'a, T>
where T: ComplexFloat + Lapack,

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type Output = Density<'a, T>

The resulting type after applying the + operator.
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fn add(self, rhs: Self) -> Self::Output

Performs the + operation. Read more
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impl<'a, T> Clone for Density<'a, T>
where T: ComplexFloat + Lapack + Clone,

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

Returns a copy of the value. Read more
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fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more
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impl<'a, T> ComplexConjugationTransformable for Density<'a, T>
where T: ComplexFloat + Lapack,

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fn transform_cc_mut(&mut self) -> Result<&mut Self, TransformationError>

Performs a complex conjugation in-place.
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fn transform_cc(&self) -> Result<Self, TransformationError>

Performs a complex conjugation and returns the complex-conjugated result. Read more
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impl<'a, T> Debug for Density<'a, T>
where T: Debug + ComplexFloat + Lapack, <T as ComplexFloat>::Real: Sum + From<u16> + Debug,

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

Formats the value using the given formatter. Read more
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impl<'a, T> Display for Density<'a, T>
where T: Display + ComplexFloat + Lapack, <T as ComplexFloat>::Real: Sum + From<u16> + Display,

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

Formats the value using the given formatter. Read more
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impl<'a, T> From<Density<'a, T>> for Density<'a, Complex<T>>
where T: Float + FloatConst + Lapack, Complex<T>: Lapack,

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fn from(value: Density<'a, T>) -> Self

Converts to this type from the input type.
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impl<'a, G, T> Orbit<G, Density<'a, T>> for DensitySymmetryOrbit<'a, G, T>

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

Type of the iterator over items in the orbit.
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fn group(&self) -> &G

The group generating the orbit.
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fn origin(&self) -> &Density<'a, T>

The origin of the orbit.
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fn iter(&self) -> Self::OrbitIter

An iterator over items in the orbit arising from the action of the group on the origin.
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impl<'a, T> Overlap<T, Dim<[usize; 4]>> for Density<'a, T>
where T: Lapack + ComplexFloat<Real = <T as Scalar>::Real> + Debug + Mul<<T as ComplexFloat>::Real, Output = T>, <T as ComplexFloat>::Real: Debug + RelativeEq<<T as ComplexFloat>::Real> + AbsDiffEq<Epsilon = <T as Scalar>::Real>,

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fn overlap( &self, other: &Self, metric: Option<&Array4<T>>, metric_h: Option<&Array4<T>>, ) -> Result<T, Error>

Computes the overlap between two densities.

When one or both of the densities have been acted on by an antiunitary operation, the correct Hermitian or complex-symmetric metric will be chosen in the evalulation of the overlap.

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Panics if self and other have mismatched spin constraints.

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fn overlap_definition(&self) -> String

Returns the mathematical definition of the overlap between two densities.

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fn complex_symmetric(&self) -> bool

If true, the inner product is bilinear and $\hat{\iota} = \hat{\kappa}$. If false, the inner product is sesquilinear and $\hat{\iota} = \mathrm{id}$.
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impl<'a, T> PartialEq for Density<'a, T>
where T: ComplexFloat<Real = f64> + Lapack,

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

This method tests for self and other values to be equal, and is used by ==.
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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.
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impl<'a, G, T> RepAnalysis<G, Density<'a, T>, T, Dim<[usize; 4]>> for DensitySymmetryOrbit<'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 + From<u16> + ToPrimitive + RelativeEq<<T as ComplexFloat>::Real> + AbsDiffEq<Epsilon = <T as Scalar>::Real>, Density<'a, T>: SymmetryTransformable,

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

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

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The decomposed result.

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Errors if the decomposition fails, e.g. because one or more calculated multiplicities are non-integral.

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

Sets the overlap matrix between the items in the orbit. Read more
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fn smat(&self) -> Option<&Array2<T>>

Returns the overlap matrix between the items in the orbit.
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fn xmat(&self) -> &Array2<T>

Returns the transformation matrix $\mathbf{X}$ for the overlap matrix $\mathbf{S}$ between the items in the orbit. Read more
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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 Read more
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fn integrality_threshold(&self) -> <T as ComplexFloat>::Real

Returns the threshold for integrality checks of irreducible representation or corepresentation multiplicities.
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fn eigenvalue_comparison_mode(&self) -> &EigenvalueComparisonMode

Returns the enumerated type specifying the comparison mode for filtering out orbit overlap eigenvalues.
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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. Read more
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fn normalise_smat(&mut self) -> Result<&mut Self, Error>

Normalises overlap matrix between items in the orbit such that its diagonal entries are unity. Read more
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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. Read more
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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. Read more
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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. Read more
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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. Read more
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impl<'a, T> SpatialUnitaryTransformable for Density<'a, T>
where T: ComplexFloat + LinalgScalar + ScalarOperand + Copy + Lapack, f64: Into<T>,

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fn transform_spatial_mut( &mut self, rmat: &Array2<f64>, perm: Option<&Permutation<usize>>, ) -> Result<&mut Self, TransformationError>

Performs a spatial transformation in-place. Read more
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fn transform_spatial( &self, rmat: &Array2<f64>, perm: Option<&Permutation<usize>>, ) -> Result<Self, TransformationError>

Performs a spatial transformation and returns the transformed result. Read more
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impl<'a, T> SpinUnitaryTransformable for Density<'a, T>
where T: ComplexFloat + Lapack,

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fn transform_spin_mut( &mut self, _: &Array2<Complex<f64>>, ) -> Result<&mut Self, TransformationError>

Performs a spin transformation in-place.

Since densities are entirely spatial, spin transformations have no effect on them. This thus simply returns self without modification.

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fn transform_spin( &self, dmat: &Array2<Complex<f64>>, ) -> Result<Self, TransformationError>

Performs a spin transformation and returns the transformed result. Read more
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impl<'a, T> Sub<&Density<'a, T>> for &Density<'a, T>
where T: ComplexFloat + Lapack,

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type Output = Density<'a, T>

The resulting type after applying the - operator.
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fn sub(self, rhs: &Density<'a, T>) -> Self::Output

Performs the - operation. Read more
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impl<'a, T> Sub<&Density<'a, T>> for Density<'a, T>
where T: ComplexFloat + Lapack,

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type Output = Density<'a, T>

The resulting type after applying the - operator.
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fn sub(self, rhs: &Self) -> Self::Output

Performs the - operation. Read more
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impl<'a, T> Sub<Density<'a, T>> for &Density<'a, T>
where T: ComplexFloat + Lapack,

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type Output = Density<'a, T>

The resulting type after applying the - operator.
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fn sub(self, rhs: Density<'a, T>) -> Self::Output

Performs the - operation. Read more
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impl<'a, T> Sub for Density<'a, T>
where T: ComplexFloat + Lapack,

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type Output = Density<'a, T>

The resulting type after applying the - operator.
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fn sub(self, rhs: Self) -> Self::Output

Performs the - operation. Read more
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impl<'a, T> SymmetryTransformable for Density<'a, T>

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fn sym_permute_sites_spatial( &self, symop: &SymmetryOperation, ) -> Result<Permutation<usize>, TransformationError>

Determines the permutation of sites (e.g. atoms in molecules) due to the action of a symmetry operation. Read more
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fn sym_transform_spatial_mut( &mut self, symop: &SymmetryOperation, ) -> Result<&mut Self, TransformationError>

Performs a spatial transformation according to a specified symmetry operation in-place. Read more
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fn sym_transform_spatial( &self, symop: &SymmetryOperation, ) -> Result<Self, TransformationError>

Performs a spatial transformation according to a specified symmetry operation and returns the transformed result. Read more
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fn sym_transform_spatial_with_spintimerev_mut( &mut self, symop: &SymmetryOperation, ) -> Result<&mut Self, TransformationError>

Performs a spatial transformation according to a specified symmetry operation in-place, but with spin-including time reversal. Read more
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fn sym_transform_spatial_with_spintimerev( &self, symop: &SymmetryOperation, ) -> Result<Self, TransformationError>

Performs a spatial transformation according to a specified symmetry operation but with spin-including time reversal and returns the transformed result. Read more
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fn sym_transform_spin_mut( &mut self, symop: &SymmetryOperation, ) -> Result<&mut Self, TransformationError>

Performs a spin transformation according to a specified symmetry operation in-place. Read more
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fn sym_transform_spin( &self, symop: &SymmetryOperation, ) -> Result<Self, TransformationError>

Performs a spin transformation according to a specified symmetry operation and returns the transformed result. Read more
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fn sym_transform_spin_spatial_mut( &mut self, symop: &SymmetryOperation, ) -> Result<&mut Self, TransformationError>

Performs a coupled spin-spatial transformation according to a specified symmetry operation in-place. Read more
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fn sym_transform_spin_spatial( &self, symop: &SymmetryOperation, ) -> Result<Self, TransformationError>

Performs a coupled spin-spatial transformation according to a specified symmetry operation and returns the transformed result. Read more
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impl<'a, T> DefaultTimeReversalTransformable for Density<'a, T>
where T: ComplexFloat + Lapack,

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impl<'a, T> Eq for Density<'a, T>
where T: ComplexFloat<Real = f64> + Lapack,

Auto Trait Implementations§

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impl<'a, T> Freeze for Density<'a, T>
where <T as ComplexFloat>::Real: Freeze,

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impl<'a, T> RefUnwindSafe for Density<'a, T>

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impl<'a, T> Send for Density<'a, T>
where <T as ComplexFloat>::Real: Send, T: Send,

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impl<'a, T> Sync for Density<'a, T>
where <T as ComplexFloat>::Real: Sync, T: Sync,

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impl<'a, T> Unpin for Density<'a, T>
where <T as ComplexFloat>::Real: Unpin,

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impl<'a, T> UnwindSafe for Density<'a, T>

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impl<T> Any for T
where T: 'static + ?Sized,

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fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more
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where T: ?Sized,

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Immutably borrows from an owned value. Read more
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fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more
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impl<T> CloneToUninit for T
where T: Clone,

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default unsafe fn clone_to_uninit(&self, dst: *mut T)

🔬This is a nightly-only experimental API. (clone_to_uninit)
Performs copy-assignment from self to dst. Read more
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Converts self into T using Into<T>. Read more
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Checks if this value is equivalent to the given key. Read more
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fn transform_timerev_mut(&mut self) -> Result<&mut T, TransformationError>

Performs a time-reversal transformation in-place.

The default implementation of the time-reversal transformation for any type that implements SpinUnitaryTransformable and ComplexConjugationTransformable is a spin rotation by $\pi$ about the space-fixed $y$-axis followed by a complex conjugation.

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fn transform_timerev(&self) -> Result<Self, TransformationError>

Performs a time-reversal transformation and returns the time-reversed result. Read more
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impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

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type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.
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fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.
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impl<V, T> VZip<V> for T
where V: MultiLane<T>,

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fn vzip(self) -> V

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impl<T> WithSubscriber for T

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fn with_subscriber<S>(self, subscriber: S) -> WithDispatch<Self>
where S: Into<Dispatch>,

Attaches the provided Subscriber to this type, returning a [WithDispatch] wrapper. Read more
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fn with_current_subscriber(self) -> WithDispatch<Self>

Attaches the current default Subscriber to this type, returning a [WithDispatch] wrapper. Read more
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impl<T> Scalar for T
where T: 'static + Clone + PartialEq + Debug,

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impl<T> Ungil for T
where T: Send,