Struct qsym2 :: drivers :: representation_analysis :: density :: DensityRepAnalysisDriverBuilder Copy item path

impl<'a, G, T> DensityRepAnalysisDriverBuilder<'a, G, T>
where G: SymmetryGroupProperties + Clone + Clone, G::CharTab: SubspaceDecomposable<T>, T: ComplexFloat + Lapack + Clone, <T as ComplexFloat>::Real: From<f64> + LowerExp + Debug,

pub fn parameters( &mut self, value: &'a DensityRepAnalysisParams<<T as ComplexFloat>::Real>, ) -> &mut Self

The control parameters for electron density representation analysis.

pub fn densities( &mut self, value: Vec<(String, &'a Density<'a, T>)>, ) -> &mut Self

The densities being analysed and their associated names or descriptions.

pub fn symmetry_group( &mut self, value: &'a SymmetryGroupDetectionResult, ) -> &mut Self

The result from symmetry-group detection on the underlying molecular structure of the electron densities.

pub fn sao_spatial_4c(&mut self, value: &'a Array4<T>) -> &mut Self

The atomic-orbital four-centre spatial overlap matrix of the underlying basis set used to describe the densities.

pub fn sao_spatial_4c_h(&mut self, value: Option<&'a Array4<T>>) -> &mut Self

The complex-symmetric atomic-orbital four-centre spatial overlap matrix of the underlying basis set used to describe the densities. This is required if antiunitary symmetry operations are involved. If none is provided, this will be assumed to be the same as Self::sao_spatial_4c.

pub fn angular_function_parameters( &mut self, value: &'a AngularFunctionRepAnalysisParams, ) -> &mut Self

The control parameters for symmetry analysis of angular functions.

pub fn build( &self, ) -> Result<DensityRepAnalysisDriver<'a, G, T>, DensityRepAnalysisDriverBuilderError>

Builds a new DensityRepAnalysisDriver.

§Errors

If a required field has not been initialized.

Trait Implementations§

impl<'a, G, T> Clone for DensityRepAnalysisDriverBuilder<'a, G, T>
where G: SymmetryGroupProperties + Clone + Clone, G::CharTab: SubspaceDecomposable<T>, T: ComplexFloat + Lapack + Clone, <T as ComplexFloat>::Real: From<f64> + LowerExp + Debug,

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

Returns a copy of the value. Read more

1.0.0 · source§

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

Performs copy-assignment from source. Read more

impl<'a, G, T> Default for DensityRepAnalysisDriverBuilder<'a, G, T>
where G: SymmetryGroupProperties + Clone + Clone, G::CharTab: SubspaceDecomposable<T>, T: ComplexFloat + Lapack + Clone, <T as ComplexFloat>::Real: From<f64> + LowerExp + Debug,

fn default() -> Self

Returns the “default value” for a type. Read more

Auto Trait Implementations§

impl<'a, G, T> Freeze for DensityRepAnalysisDriverBuilder<'a, G, T>
where <T as ComplexFloat>::Real: Sized, <G as CharacterProperties>::CharTab: Sized,

impl<'a, G, T> RefUnwindSafe for DensityRepAnalysisDriverBuilder<'a, G, T>
where <T as ComplexFloat>::Real: Sized + RefUnwindSafe, <G as CharacterProperties>::CharTab: Sized, G: RefUnwindSafe, T: RefUnwindSafe, <<G as CharacterProperties>::CharTab as SubspaceDecomposable<T>>::Decomposition: RefUnwindSafe,

impl<'a, G, T> Send for DensityRepAnalysisDriverBuilder<'a, G, T>
where <T as ComplexFloat>::Real: Sized + Sync, <G as CharacterProperties>::CharTab: Sized, G: Send, T: Sync + Send, <<G as CharacterProperties>::CharTab as SubspaceDecomposable<T>>::Decomposition: Send,

impl<'a, G, T> Sync for DensityRepAnalysisDriverBuilder<'a, G, T>
where <T as ComplexFloat>::Real: Sized + Sync, <G as CharacterProperties>::CharTab: Sized, G: Sync, T: Sync, <<G as CharacterProperties>::CharTab as SubspaceDecomposable<T>>::Decomposition: Sync,

impl<'a, G, T> Unpin for DensityRepAnalysisDriverBuilder<'a, G, T>
where <T as ComplexFloat>::Real: Sized, <G as CharacterProperties>::CharTab: Sized, G: Unpin, <<G as CharacterProperties>::CharTab as SubspaceDecomposable<T>>::Decomposition: Unpin, T: Unpin,

impl<'a, G, T> UnwindSafe for DensityRepAnalysisDriverBuilder<'a, G, T>
where <T as ComplexFloat>::Real: Sized + RefUnwindSafe, <G as CharacterProperties>::CharTab: Sized, G: UnwindSafe, T: RefUnwindSafe + UnwindSafe, <<G as CharacterProperties>::CharTab as SubspaceDecomposable<T>>::Decomposition: UnwindSafe,

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🔬This is a nightly-only experimental API. (clone_to_uninit)

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