Struct MultiDeterminants 

pub struct MultiDeterminants<'a, T, B, SC>
where
    T: ComplexFloat + Lapack,
    SC: StructureConstraint + Hash + Eq + Display,
    B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,
{ /* private fields */ }

Structure to manage collections of multi-determinantal wavefunctions that share the same basis but have different linear combination coefficients.

Implementations

impl<'a, T, B, SC> MultiDeterminants<'a, T, B, SC>

where T: ComplexFloat + Lapack, SC: StructureConstraint + Hash + Eq + Clone + Display, B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,

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

Returns a builder to construct a new MultiDeterminants.

pub fn from_multideterminant_vec( mtds: &[&MultiDeterminant<'a, T, B, SC>], ) -> Result<MultiDeterminants<'a, T, B, SC>, Error>

Constructs a collection of multi-determinantal wavefunctions from a sequence of individual multi-determinantal wavefunctions.

No checks are performed to ensure that the single-determinantal bases are consistent across all supplied multi-determinantal wavefunctions. Only the basis of the first multi-determinantal wavefunction will be used.

Arguments

• mtds - A sequence of individual multi-determinantal wavefunctions.

pub fn structure_constraint(&self) -> SC

Returns the structure constraint of the multi-determinantal wavefunctions in the collection.

pub fn iter(&self) -> impl Iterator

Returns an iterator over the multi-determinantal wavefunctions in this collection.

impl<'a, T, B, SC> MultiDeterminants<'a, T, B, SC>

where T: ComplexFloat + Lapack, SC: StructureConstraint + Hash + Eq + Display, B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,

pub fn complex_conjugated(&self) -> bool

Returns the complex-conjugated flag of the multi-determinantal wavefunctions in the collection.

pub fn complex_symmetric(&self) -> bool

Returns the complex-symmetric flag of the multi-determinantal wavefunctions in the collection.

pub fn basis(&self) -> &B

Returns the basis of determinants in which the multi-determinantal wavefunctions in this collection are defined.

pub fn coefficients(&self) -> &Array2<T>

Returns the coefficients of the basis determinants constituting the multi-determinantal wavefunctions in this collection.

pub fn energies(&self) -> Result<&Array1<T>, &String>

Returns the energies of the multi-determinantal wavefunctions in this collection.

pub fn threshold(&self) -> <T as ComplexFloat>::Real

Returns the threshold with which multi-determinantal wavefunctions are compared.

impl<'a, T, G, SC> MultiDeterminants<'a, T, OrbitBasis<'a, G, SlaterDeterminant<'a, T, SC>>, SC>

where T: ComplexFloat + Lapack, G: GroupProperties + Clone, SC: StructureConstraint + Hash + Eq + Display + Clone,

pub fn to_eager_basis( &self, ) -> Result<MultiDeterminants<'a, T, EagerBasis<SlaterDeterminant<'a, T, SC>>, SC>, Error>

Converts this multi-determinantal wavefunction collection with an orbit basis into one with the equivalent eager basis.

impl<'a, T, B, SC> MultiDeterminants<'a, T, B, SC>

where T: ComplexFloat + Lapack + ScalarOperand + Send + Sync, <T as ComplexFloat>::Real: LowerExp + Display + Sync, SC: StructureConstraint + Hash + Eq + Clone + Display + Sync, B: Basis<SlaterDeterminant<'a, T, SC>> + Clone + Sync, SlaterDeterminant<'a, T, SC>: Send + Sync,

pub fn density_matrices( &self, sao: &ArrayView2<'_, T>, thresh_offdiag: <T as ComplexFloat>::Real, thresh_zeroov: <T as ComplexFloat>::Real, normalised_wavefunctions: bool, ) -> Result<Array3<T>, Error>

Calculates the (contravariant) density matrices $\mathbf{P}_m(\hat{\iota})$ of all multi-determinantal wavefunctions in this collection in the AO basis.

Note that each contravariant density matrix $\mathbf{P}_m(\hat{\iota})$ needs to be converted to the mixed form $\tilde{\mathbf{P}}(\hat{\iota})$ given by

    \tilde{\mathbf{P}}(\hat{\iota}) = \mathbf{P}(\hat{\iota}) \mathbf{S}_{\mathrm{AO}}

before being diagonalised to obtain natural orbitals and their occupation numbers.

Arguments

• sao - The atomic-orbital overlap matrix.
• thresh_offdiag - Threshold for determining non-zero off-diagonal elements in the orbital overlap matrix two Slater determinants during Löwdin pairing.
• thresh_zeroov - Threshold for identifying zero Löwdin overlaps.

Returns

Returns a three-dimensional array $P$ containing the density matrices of the multi-determinantal wavefunctions in this collection. The array is indexed $P_{mij}$ where $m$ is the index for the multi-determinantal wavefunctions in this collection.

Trait Implementations

impl<'a, T, B, SC> Clone for MultiDeterminants<'a, T, B, SC>

where T: ComplexFloat + Lapack + Clone, SC: StructureConstraint + Hash + Eq + Display + Clone, B: Basis<SlaterDeterminant<'a, T, SC>> + Clone + Clone,

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

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl<'a, T, B, SC> Debug for MultiDeterminants<'a, T, B, SC>

where T: ComplexFloat + Lapack, SC: StructureConstraint + Hash + Eq + Display, B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl<'a, T, B, SC> Display for MultiDeterminants<'a, T, B, SC>

where T: ComplexFloat + Lapack, SC: StructureConstraint + Hash + Eq + Display, B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.