Struct FCIBasis 

pub struct FCIBasis<'a, T, SC>
where
    T: ComplexFloat + Lapack,
    SC: StructureConstraint + Display,
{ /* private fields */ }

Basis defined by a reference Slater determinant $\Psi_0$ and its replacement determinants specified by occupation patterns.

Implementations

impl<'a, T, SC> FCIBasis<'a, T, SC>

where T: ComplexFloat + Lapack, SC: StructureConstraint + Display + Clone,

pub fn builder() -> FCIBasisBuilder<'a, T, SC>

pub fn reference(&self) -> &SlaterDeterminant<'a, T, SC>

The reference determinant of the full-configuration-interaction basis.

pub fn occupation_patterns( &self, ) -> &Vec<Vec<Array1<<T as ComplexFloat>::Real>>>

The full-configuration-interaction occupation patterns.

Trait Implementations

impl<'a, T, SC> Basis for FCIBasis<'a, T, SC>

where T: ComplexFloat + Lapack, SC: 'a + StructureConstraint + Display + Clone,

fn iter(&self) -> Self::BasisIter<'_>

Iterates over the elements of the FCIBasis. Each element is a Slater determinant obtained by replacing the occupation pattern in the reference with the corresponding one from the Self::occupation_patterns list.

type Item = SlaterDeterminant<'a, T, SC>

Type of the item in the basis.

type BasisIter<'b> = FCIBasisIterator<'b, 'a, T, SC> where Self: 'b

Type of the iterator over items in the basis.

fn n_items(&self) -> usize

Returns the number of items in the basis.

fn first(&self) -> Option<SlaterDeterminant<'a, T, SC>>

Shared reference to the first item in the basis.

impl<'a, G, T, SC> BasisSymmetryOrbitMetric<G, T> for FCIBasis<'a, T, SC>

where G: SymmetryGroupProperties + Clone, T: ComplexFloat + Lapack + Sync + Send, <T as ComplexFloat>::Real: Sync + Send, SC: 'a + StructureConstraint + Display + Clone + PartialEq + Sync + Send, FCIBasis<'a, T, SC>: SymmetryTransformable,

fn basis_symmetry_orbit_metric( &self, group: &G, symmetry_tranformation_kind: &SymmetryTransformationKind, metric: Option<&Array2<T>>, metric_h: Option<&Array2<T>>, ) -> Result<Array3<T>, Error>

Computes the basis symmetry-orbit metric for this configuration-interaction basis.

For a group $\mathcal{G}$ and a Slater-determinant reference $\Psi_0$, this metric is defined as

\braket{\hat{g} \Psi_I | \Psi_J}

where $g \in \mathcal{G}$, and $\Psi_I$ and $\Psi_J$ are replacement Slater determinants constructed from $\Psi_0$. These determinants are specified by the occupation patterns with respect to the set of molecular orbitals defined by $\Psi_0$.

Arguments

• group - The group $\mathcal{G}$.
• symmetry_transformation_kind - Enum specifying how the elements of $\mathcal{G}$ act on the elements of the basis.
• metric - The atomic-orbital overlap matrix with respect to the conventional sesquilinear inner product.
• metric_h - The atomic-orbital overlap matrix with respect to the bilinear inner product.

Returns

The basis symmetry-orbit metric as a rank-3 array indexed by $g$, $I$, and $J$.

impl<'a, T, SC> Clone for FCIBasis<'a, T, SC>

where T: ComplexFloat + Lapack + Clone, SC: StructureConstraint + Display + Clone,

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

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl<'a, T, SC> ComplexConjugationTransformable for FCIBasis<'a, T, SC>

where T: ComplexFloat + Lapack, SC: StructureConstraint + Display + Clone, SlaterDeterminant<'a, T, SC>: ComplexConjugationTransformable,

fn transform_cc_mut(&mut self) -> Result<&mut Self, TransformationError>

Performs a complex conjugation in-place.

fn transform_cc(&self) -> Result<Self, TransformationError>

Performs a complex conjugation and returns the complex-conjugated result.

impl<'a, T, SC> DefaultTimeReversalTransformable for FCIBasis<'a, T, SC>

where T: ComplexFloat + Lapack, SC: StructureConstraint + Display + Clone, SlaterDeterminant<'a, T, SC>: DefaultTimeReversalTransformable,

impl<'a, T, SC> SpatialUnitaryTransformable for FCIBasis<'a, T, SC>

where T: ComplexFloat + Lapack, SC: StructureConstraint + Display + Clone, SlaterDeterminant<'a, T, SC>: SpatialUnitaryTransformable,

fn transform_spatial_mut( &mut self, rmat: &Array2<f64>, perm: Option<&Permutation<usize>>, ) -> Result<&mut Self, TransformationError>

Performs a spatial transformation in-place.

fn transform_spatial( &self, rmat: &Array2<f64>, perm: Option<&Permutation<usize>>, ) -> Result<Self, TransformationError>

Performs a spatial transformation and returns the transformed result.

impl<'a, T, SC> SpinUnitaryTransformable for FCIBasis<'a, T, SC>

where T: ComplexFloat + Lapack, SC: StructureConstraint + Display + Clone, SlaterDeterminant<'a, T, SC>: SpinUnitaryTransformable,

fn transform_spin_mut( &mut self, rmat: &Array2<Complex<f64>>, ) -> Result<&mut Self, TransformationError>

Performs a spin transformation in-place.

fn transform_spin( &self, dmat: &Array2<Complex<f64>>, ) -> Result<Self, TransformationError>

Performs a spin transformation and returns the transformed result.

impl<'a, T, SC> SymmetryTransformable for FCIBasis<'a, T, SC>

where T: ComplexFloat + Lapack, SC: StructureConstraint + Display + Clone, SlaterDeterminant<'a, T, SC>: SymmetryTransformable, FCIBasis<'a, T, SC>: TimeReversalTransformable,

fn sym_permute_sites_spatial( &self, symop: &SymmetryOperation, ) -> Result<Permutation<usize>, TransformationError>

Determines the permutation of sites (e.g. atoms in molecules) due to the action of a symmetry operation.

fn sym_transform_spin_spatial_mut( &mut self, symop: &SymmetryOperation, ) -> Result<&mut Self, TransformationError>

Performs a coupled spin-spatial transformation according to a specified symmetry operation in-place.

fn sym_transform_spatial_mut( &mut self, symop: &SymmetryOperation, ) -> Result<&mut Self, TransformationError>

Performs a spatial transformation according to a specified symmetry operation in-place.

fn sym_transform_spatial( &self, symop: &SymmetryOperation, ) -> Result<Self, TransformationError>

Performs a spatial transformation according to a specified symmetry operation and returns the transformed result.

fn sym_transform_spatial_with_spintimerev_mut( &mut self, symop: &SymmetryOperation, ) -> Result<&mut Self, TransformationError>

Performs a spatial transformation according to a specified symmetry operation in-place, but with spin-including time reversal.

fn sym_transform_spatial_with_spintimerev( &self, symop: &SymmetryOperation, ) -> Result<Self, TransformationError>

Performs a spatial transformation according to a specified symmetry operation but with spin-including time reversal and returns the transformed result.

fn sym_transform_spin_mut( &mut self, symop: &SymmetryOperation, ) -> Result<&mut Self, TransformationError>

Performs a spin transformation according to a specified symmetry operation in-place.

fn sym_transform_spin( &self, symop: &SymmetryOperation, ) -> Result<Self, TransformationError>

Performs a spin transformation according to a specified symmetry operation and returns the transformed result.

fn sym_transform_spin_spatial( &self, symop: &SymmetryOperation, ) -> Result<Self, TransformationError>

Performs a coupled spin-spatial transformation according to a specified symmetry operation and returns the transformed result.

impl<'a> TimeReversalTransformable for FCIBasis<'a, Complex<f64>, SpinOrbitCoupled>

fn transform_timerev_mut(&mut self) -> Result<&mut Self, TransformationError>

Performs a time-reversal transformation in-place.

fn transform_timerev(&self) -> Result<Self, TransformationError>

Performs a time-reversal transformation and returns the time-reversed result.