Struct qsym2::drivers::representation_analysis::slater_determinant::SlaterDeterminantRepAnalysisResultBuilder

impl<'a, G, T> SlaterDeterminantRepAnalysisResultBuilder<'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 used to obtain this set of Slater determinant representation analysis results.

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

The Slater determinant being analysed.

pub fn group(&mut self, value: G) -> &mut Self

The group used for the representation analysis.

pub fn determinant_symmetry( &mut self, value: Result<<G::CharTab as SubspaceDecomposable<T>>::Decomposition, String>, ) -> &mut Self

The deduced overall symmetry of the determinant.

pub fn mo_symmetries( &mut self, value: Option<Vec<Vec<Option<<G::CharTab as SubspaceDecomposable<T>>::Decomposition>>>>, ) -> &mut Self

The deduced symmetries of the molecular orbitals constituting the determinant, if required.

pub fn mo_mirror_parities( &mut self, value: Option<Vec<Vec<Option<IndexMap<SymmetryClassSymbol<SymmetryOperation>, MirrorParity>>>>>, ) -> &mut Self

The deduced mirror parities of the molecular orbitals constituting the determinant, if required.

pub fn mo_symmetries_thresholds( &mut self, value: Option<Vec<Vec<(Option<T>, Option<T>)>>>, ) -> &mut Self

The overlap eigenvalues above and below the linear independence threshold for each molecular orbital symmetry deduction.

pub fn determinant_density_symmetries( &mut self, value: Option<Vec<(String, Result<<G::CharTab as SubspaceDecomposable<T>>::Decomposition, String>)>>, ) -> &mut Self

The deduced symmetries of the various densities constructible from the determinant, if required. In each tuple, the first element gives a description of the density corresponding to the symmetry result.

pub fn mo_density_symmetries( &mut self, value: Option<Vec<Vec<Option<<G::CharTab as SubspaceDecomposable<T>>::Decomposition>>>>, ) -> &mut Self

The deduced symmetries of the total densities of the molecular orbitals constituting the determinant, if required.

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

Builds a new SlaterDeterminantRepAnalysisResult.

§Errors

If a required field has not been initialized.

Trait Implementations§

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

fn clone(&self) -> SlaterDeterminantRepAnalysisResultBuilder<'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 SlaterDeterminantRepAnalysisResultBuilder<'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 SlaterDeterminantRepAnalysisResultBuilder<'a, G, T>
where <T as ComplexFloat>::Real: Sized, <G as CharacterProperties>::CharTab: Sized, G: Freeze, <<G as CharacterProperties>::CharTab as SubspaceDecomposable<T>>::Decomposition: Freeze,

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

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

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

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

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