Struct qsym2::drivers::representation_analysis::multideterminant::MultiDeterminantRepAnalysisDriverBuilder

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

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

The control parameters for multi-determinantal wavefunction representation analysis.

pub fn multidets( &mut self, value: Vec<&'a MultiDeterminant<'a, T, B>>, ) -> &mut Self

The multi-determinantal wavefunctions 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 multi-determinantal wavefunctions.

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 wavefunctions.

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 wavefunctions. 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 angular_function_parameters( &mut self, value: &'a AngularFunctionRepAnalysisParams, ) -> &mut Self

The control parameters for symmetry analysis of angular functions.

pub fn build( &self, ) -> Result<MultiDeterminantRepAnalysisDriver<'a, G, T, B>, MultiDeterminantRepAnalysisDriverBuilderError>

Builds a new MultiDeterminantRepAnalysisDriver.

§Errors

If a required field has not been initialized.

Trait Implementations§

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

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

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

fn default() -> Self

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

Auto Trait Implementations§

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

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

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

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

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

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