Struct qsym2::drivers::representation_analysis::slater_determinant::SlaterDeterminantRepAnalysisDriverBuilder

impl<'a, G, T> SlaterDeterminantRepAnalysisDriverBuilder<'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 SlaterDeterminantRepAnalysisParams<<T as ComplexFloat>::Real>, ) -> &mut Self

The control parameters for Slater determinant representation analysis.

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

The Slater determinant to be analysed.

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

The result from symmetry-group detection on the underlying molecular structure of the Slater determinant.

pub fn sao_spatial(&mut self, value: &'a Array2<T>) -> &mut Self

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

pub fn sao_spatial_h(&mut self, value: Option<&'a Array2<T>>) -> &mut Self

The complex-symmetric atomic-orbital spatial overlap matrix of the underlying basis set used to describe the determinant. 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.

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

The atomic-orbital four-centre spatial overlap matrix of the underlying basis set used to describe the determinant. This is only required for density symmetry analysis.

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 determinant. This is only required for density symmetry analysis. 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, if any.

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<SlaterDeterminantRepAnalysisDriver<'a, G, T>, SlaterDeterminantRepAnalysisDriverBuilderError>

Builds a new SlaterDeterminantRepAnalysisDriver.

§Errors

If a required field has not been initialized.

Trait Implementations§

impl<'a, G, T> Clone for SlaterDeterminantRepAnalysisDriverBuilder<'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) -> SlaterDeterminantRepAnalysisDriverBuilder<'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 SlaterDeterminantRepAnalysisDriverBuilder<'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 SlaterDeterminantRepAnalysisDriverBuilder<'a, G, T>
where <T as ComplexFloat>::Real: Sized, <G as CharacterProperties>::CharTab: Sized,

impl<'a, G, T> RefUnwindSafe for SlaterDeterminantRepAnalysisDriverBuilder<'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 SlaterDeterminantRepAnalysisDriverBuilder<'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 SlaterDeterminantRepAnalysisDriverBuilder<'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 SlaterDeterminantRepAnalysisDriverBuilder<'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 SlaterDeterminantRepAnalysisDriverBuilder<'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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