Struct OverlapAO Copy item path

impl<'a, T, SC> OverlapAO<'a, T, SC>
where T: ComplexFloat + Lapack, SC: StructureConstraint + Clone,

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

Returns a builder for OverlapAO.

pub fn sao(&'a self) -> &'a ArrayView2<'a, T>

Returns the overlap integrals in an atomic-orbital basis.

impl<'a, T, SC> OverlapAO<'a, T, SC>
where T: ComplexFloat + Lapack, SC: StructureConstraint + Clone + Display, for<'b> SlaterDeterminant<'b, T, SC>: Overlap<T, Ix2>,

pub fn calc_overlap_matrix_element( &self, det_w: &SlaterDeterminant<'_, T, SC>, det_x: &SlaterDeterminant<'_, T, SC>, ) -> Result<T, Error>

Calculates the overlap matrix element between two determinants.

pub fn calc_overlap_matrix( &self, dets: &[&SlaterDeterminant<'_, T, SC>], ) -> Result<Array2<T>, Error>

Trait Implementations§

impl<'a, T, SC> OrbitMatrix<'a, T, SC> for &OverlapAO<'a, T, SC>
where T: ComplexFloat + Lapack, SC: StructureConstraint + Clone + Display, for<'b> SlaterDeterminant<'b, T, SC>: Overlap<T, Ix2>, SlaterDeterminant<'a, T, SC>: SymmetryTransformable,

type MatrixElement = T

The type of the matrix elements.

fn calc_matrix_element( &self, det_w: &SlaterDeterminant<'_, T, SC>, det_x: &SlaterDeterminant<'_, T, SC>, _sao: &ArrayView2<'_, T>, _thresh_offdiag: <T as ComplexFloat>::Real, _thresh_zeroov: <T as ComplexFloat>::Real, ) -> Result<T, Error>

Calculates the matrix element between two Slater determinants. Read more

fn t(x: &T) -> T

Computes the transpose of a matrix element.

fn conj(x: &T) -> T

Computes the complex conjugation of a matrix element.

fn zero(&self) -> T

Returns the zero matrix element.

fn norm_preserving_scalar_map<'b, G>( &self, i: usize, orbit_basis: &'b OrbitBasis<'b, G, SlaterDeterminant<'a, T, SC>>, ) -> Result<fn(&Self::MatrixElement) -> Self::MatrixElement, Error>
where G: SymmetryGroupProperties + Clone, 'a: 'b,

Returns the norm-presearving scalar map connecting diagonally-symmetric elements in the matrix.

fn calc_orbit_matrix<'g, G>( &self, orbit_basis: &'g OrbitBasis<'g, G, SlaterDeterminant<'a, T, SC>>, use_cayley_table: bool, sao: &ArrayView2<'_, T>, thresh_offdiag: <T as ComplexFloat>::Real, thresh_zeroov: <T as ComplexFloat>::Real, ) -> Result<Array2<Self::MatrixElement>, Error>
where G: SymmetryGroupProperties + Clone, T: Sync + Send, <T as ComplexFloat>::Real: Sync, SlaterDeterminant<'a, T, SC>: Sync, Self: Sync, Self::MatrixElement: Send + LowerExp + Clone, 'a: 'g,

Computes the entire matrix of matrix elements in an orbit basis, making use of group closure for optimisation. Read more

impl<'a, T, SC> OrbitMatrix<'a, T, SC> for OverlapAO<'a, T, SC>
where T: ComplexFloat + Lapack, SC: StructureConstraint + Clone + Display, for<'b> SlaterDeterminant<'b, T, SC>: Overlap<T, Ix2>, SlaterDeterminant<'a, T, SC>: SymmetryTransformable,

type MatrixElement = T

The type of the matrix elements.

fn calc_matrix_element( &self, det_w: &SlaterDeterminant<'_, T, SC>, det_x: &SlaterDeterminant<'_, T, SC>, _sao: &ArrayView2<'_, T>, _thresh_offdiag: <T as ComplexFloat>::Real, _thresh_zeroov: <T as ComplexFloat>::Real, ) -> Result<T, Error>

Calculates the matrix element between two Slater determinants. Read more

fn t(x: &T) -> T

Computes the transpose of a matrix element.

fn conj(x: &T) -> T

Computes the complex conjugation of a matrix element.

fn zero(&self) -> T

Returns the zero matrix element.

fn norm_preserving_scalar_map<'b, G>( &self, i: usize, orbit_basis: &'b OrbitBasis<'b, G, SlaterDeterminant<'a, T, SC>>, ) -> Result<fn(&Self::MatrixElement) -> Self::MatrixElement, Error>
where G: SymmetryGroupProperties + Clone, 'a: 'b,

Returns the norm-presearving scalar map connecting diagonally-symmetric elements in the matrix.

fn calc_orbit_matrix<'g, G>( &self, orbit_basis: &'g OrbitBasis<'g, G, SlaterDeterminant<'a, T, SC>>, use_cayley_table: bool, sao: &ArrayView2<'_, T>, thresh_offdiag: <T as ComplexFloat>::Real, thresh_zeroov: <T as ComplexFloat>::Real, ) -> Result<Array2<Self::MatrixElement>, Error>
where G: SymmetryGroupProperties + Clone, T: Sync + Send, <T as ComplexFloat>::Real: Sync, SlaterDeterminant<'a, T, SC>: Sync, Self: Sync, Self::MatrixElement: Send + LowerExp + Clone, 'a: 'g,

Computes the entire matrix of matrix elements in an orbit basis, making use of group closure for optimisation. Read more

Auto Trait Implementations§

impl<'a, T, SC> Freeze for OverlapAO<'a, T, SC>

impl<'a, T, SC> RefUnwindSafe for OverlapAO<'a, T, SC>
where SC: RefUnwindSafe, T: RefUnwindSafe,

impl<'a, T, SC> UnwindSafe for OverlapAO<'a, T, SC>
where SC: UnwindSafe, T: RefUnwindSafe,

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