Struct SlaterDeterminantProjectionResultBuilder Copy item path

impl<'a, G, T, SC> SlaterDeterminantProjectionResultBuilder<'a, G, T, SC>
where G: SymmetryGroupProperties + Clone + 'a + Clone, T: ComplexFloat + Lapack + Clone, SC: StructureConstraint + Hash + Eq + Display + 'a + Clone, SlaterDeterminant<'a, T, SC>: SymmetryTransformable, SlaterDeterminantSymmetryOrbit<'a, G, T, SC>: Projectable<G, SlaterDeterminant<'a, T, SC>>,

pub fn parameters( &mut self, value: &'a SlaterDeterminantProjectionParams, ) -> &mut Self

The control parameters used to obtain this set of electron density projection results.

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

The Slater determinant being projected.

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

The group used for the projection.

pub fn projected_determinants( &mut self, value: IndexMap<G::RowSymbol, Result<MultiDeterminant<'a, T, EagerBasis<SlaterDeterminant<'a, T, SC>>, SC>, String>>, ) -> &mut Self

The projected Slater determinants given as an indexmap containing the projected Slater determinant indexed by the requested subspace labels.

pub fn sao(&mut self, value: Option<Array2<T>>) -> &mut Self

The optional atomic-orbital overlap matrix of the underlying basis set used to describe the wavefunctions. This is either for a single component corresponding to the basis functions specified by the basis angular order structure in the determinant in Self::determinant, or for all explicit components specified by the coefficients in the determinant. This is not required for projection, and only used to compute the norm of the resulting multi-determinants.

pub fn sao_h(&mut self, value: Option<Array2<T>>) -> &mut Self

The complex-symmetric atomic-orbital overlap matrix of the underlying basis set used to describe the wavefunctions. This is either for a single component corresponding to the basis functions specified by the basis angular order structure in the determinant, or for all explicit components specified by the coefficients in the determinant. If none is provided, this will be assumed to be the same as Self::sao. This is not required for projection, and only used to compute the norm of the resulting multi-determinants.

pub fn build( &self, ) -> Result<SlaterDeterminantProjectionResult<'a, G, T, SC>, SlaterDeterminantProjectionResultBuilderError>

Builds a new SlaterDeterminantProjectionResult.

§Errors

If a required field has not been initialized.

Trait Implementations§

impl<'a, G, T, SC> Clone for SlaterDeterminantProjectionResultBuilder<'a, G, T, SC>
where G: SymmetryGroupProperties + Clone + 'a + Clone, T: ComplexFloat + Lapack + Clone, SC: StructureConstraint + Hash + Eq + Display + 'a + Clone, SlaterDeterminant<'a, T, SC>: SymmetryTransformable, SlaterDeterminantSymmetryOrbit<'a, G, T, SC>: Projectable<G, SlaterDeterminant<'a, T, SC>>, G::RowSymbol: Clone,

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

Returns a duplicate 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, SC> Default for SlaterDeterminantProjectionResultBuilder<'a, G, T, SC>
where G: SymmetryGroupProperties + Clone + 'a + Clone, T: ComplexFloat + Lapack + Clone, SC: StructureConstraint + Hash + Eq + Display + 'a + Clone, SlaterDeterminant<'a, T, SC>: SymmetryTransformable, SlaterDeterminantSymmetryOrbit<'a, G, T, SC>: Projectable<G, SlaterDeterminant<'a, T, SC>>,

fn default() -> Self

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

Auto Trait Implementations§

impl<'a, G, T, SC> Freeze for SlaterDeterminantProjectionResultBuilder<'a, G, T, SC>
where SlaterDeterminant<'a, T, SC>: Sized, G: Freeze,

impl<'a, G, T, SC> RefUnwindSafe for SlaterDeterminantProjectionResultBuilder<'a, G, T, SC>
where SlaterDeterminant<'a, T, SC>: Sized, G: RefUnwindSafe, SC: RefUnwindSafe, <T as ComplexFloat>::Real: RefUnwindSafe, T: RefUnwindSafe, <G as CharacterProperties>::RowSymbol: RefUnwindSafe,

impl<'a, G, T, SC> Send for SlaterDeterminantProjectionResultBuilder<'a, G, T, SC>
where SlaterDeterminant<'a, T, SC>: Sized, G: Send, SC: Sync + Send, <T as ComplexFloat>::Real: Sync + Send, T: Sync + Send, <G as CharacterProperties>::RowSymbol: Send,

impl<'a, G, T, SC> Sync for SlaterDeterminantProjectionResultBuilder<'a, G, T, SC>
where SlaterDeterminant<'a, T, SC>: Sized, G: Sync, SC: Sync, <T as ComplexFloat>::Real: Sync, T: Sync, <G as CharacterProperties>::RowSymbol: Sync,

impl<'a, G, T, SC> Unpin for SlaterDeterminantProjectionResultBuilder<'a, G, T, SC>
where SlaterDeterminant<'a, T, SC>: Sized, G: Unpin, <G as CharacterProperties>::RowSymbol: Unpin, <T as ComplexFloat>::Real: Unpin, SC: Unpin, T: Unpin,

impl<'a, G, T, SC> UnwindSafe for SlaterDeterminantProjectionResultBuilder<'a, G, T, SC>
where SlaterDeterminant<'a, T, SC>: Sized, G: UnwindSafe, SC: RefUnwindSafe + UnwindSafe, <T as ComplexFloat>::Real: RefUnwindSafe + UnwindSafe, T: RefUnwindSafe + UnwindSafe, <G as CharacterProperties>::RowSymbol: UnwindSafe,

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