pub struct MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,{ /* private fields */ }Expand description
Structure to manage multi-determinantal wavefunctions.
Implementations§
Source§impl<'a, T, B, SC> MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Clone + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,
impl<'a, T, B, SC> MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Clone + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,
Sourcepub fn builder() -> MultiDeterminantBuilder<'a, T, B, SC>
pub fn builder() -> MultiDeterminantBuilder<'a, T, B, SC>
Returns a builder to construct a new MultiDeterminant.
Sourcepub fn structure_constraint(&self) -> SC
pub fn structure_constraint(&self) -> SC
Returns the structure constraint of the multi-determinantal wavefunction.
Source§impl<'a, T, B, SC> MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,
impl<'a, T, B, SC> MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,
Sourcepub fn complex_conjugated(&self) -> bool
pub fn complex_conjugated(&self) -> bool
Returns the complex-conjugated flag of the multi-determinantal wavefunction.
Sourcepub fn basis(&self) -> &B
pub fn basis(&self) -> &B
Returns the basis of determinants in which this multi-determinantal wavefunction is defined.
Sourcepub fn coefficients(&self) -> &Array1<T>
pub fn coefficients(&self) -> &Array1<T>
Returns the coefficients of the basis determinants constituting this multi-determinantal wavefunction.
Sourcepub fn energy(&self) -> Result<&T, &String>
pub fn energy(&self) -> Result<&T, &String>
Returns the energy of the multi-determinantal wavefunction.
Sourcepub fn threshold(&self) -> <T as ComplexFloat>::Real
pub fn threshold(&self) -> <T as ComplexFloat>::Real
Returns the threshold with which multi-determinantal wavefunctions are compared.
Trait Implementations§
Source§impl<'a, T, B, SC> Clone for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack + Clone,
SC: StructureConstraint + Hash + Eq + Display + Clone,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone + Clone,
impl<'a, T, B, SC> Clone for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack + Clone,
SC: StructureConstraint + Hash + Eq + Display + Clone,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone + Clone,
Source§fn clone(&self) -> MultiDeterminant<'a, T, B, SC>
fn clone(&self) -> MultiDeterminant<'a, T, B, SC>
Returns a copy of the value. Read more
1.0.0 · Source§fn clone_from(&mut self, source: &Self)
fn clone_from(&mut self, source: &Self)
Performs copy-assignment from
source. Read moreSource§impl<'a, T, B, SC> ComplexConjugationTransformable for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Clone + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + ComplexConjugationTransformable + Clone,
impl<'a, T, B, SC> ComplexConjugationTransformable for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Clone + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + ComplexConjugationTransformable + Clone,
Source§fn transform_cc_mut(&mut self) -> Result<&mut Self, TransformationError>
fn transform_cc_mut(&mut self) -> Result<&mut Self, TransformationError>
Performs a complex conjugation in-place.
Source§fn transform_cc(&self) -> Result<Self, TransformationError>
fn transform_cc(&self) -> Result<Self, TransformationError>
Performs a complex conjugation and returns the complex-conjugated result. Read more
Source§impl<'a, T, B, SC> Debug for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,
impl<'a, T, B, SC> Debug for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,
Source§impl<'a, T, B, SC> Display for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,
impl<'a, T, B, SC> Display for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,
Source§impl<'a, T, B, SC> Overlap<T, Dim<[usize; 2]>> for MultiDeterminant<'a, T, B, SC>where
T: Lapack + ComplexFloat<Real = <T as Scalar>::Real> + Debug + Mul<<T as ComplexFloat>::Real, Output = T>,
<T as ComplexFloat>::Real: Debug + RelativeEq<<T as ComplexFloat>::Real> + AbsDiffEq<Epsilon = <T as Scalar>::Real>,
SC: StructureConstraint + Hash + Eq + Clone + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,
impl<'a, T, B, SC> Overlap<T, Dim<[usize; 2]>> for MultiDeterminant<'a, T, B, SC>where
T: Lapack + ComplexFloat<Real = <T as Scalar>::Real> + Debug + Mul<<T as ComplexFloat>::Real, Output = T>,
<T as ComplexFloat>::Real: Debug + RelativeEq<<T as ComplexFloat>::Real> + AbsDiffEq<Epsilon = <T as Scalar>::Real>,
SC: StructureConstraint + Hash + Eq + Clone + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + Clone,
Source§fn overlap(
&self,
other: &Self,
metric: Option<&Array2<T>>,
metric_h: Option<&Array2<T>>,
) -> Result<T, Error>
fn overlap( &self, other: &Self, metric: Option<&Array2<T>>, metric_h: Option<&Array2<T>>, ) -> Result<T, Error>
Computes the overlap between two multi-determinantal wavefunctions.
Determinants with fractional electrons are currently not supported.
When one or both of the multi-determinantal wavefunctions have been acted on by an antiunitary operation, the correct Hermitian or complex-symmetric metric will be chosen in the evalulation of the overlap.
§Arguments
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.
§Panics
Panics if self and other have mismatched spin constraints or numbers of coefficient
matrices, or if fractional occupation numbers are detected.
Source§fn overlap_definition(&self) -> String
fn overlap_definition(&self) -> String
Returns the mathematical definition of the overlap between two multi-determinantal wavefunctions.
Source§fn complex_symmetric(&self) -> bool
fn complex_symmetric(&self) -> bool
If
true, the inner product is bilinear and $\hat{\iota} = \hat{\kappa}$. If false,
the inner product is sesquilinear and $\hat{\iota} = \mathrm{id}$.Source§impl<'a, T, B, SC> SpatialUnitaryTransformable for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Clone + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + SpatialUnitaryTransformable + Clone,
impl<'a, T, B, SC> SpatialUnitaryTransformable for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Clone + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + SpatialUnitaryTransformable + Clone,
Source§fn transform_spatial_mut(
&mut self,
rmat: &Array2<f64>,
perm: Option<&Permutation<usize>>,
) -> Result<&mut Self, TransformationError>
fn transform_spatial_mut( &mut self, rmat: &Array2<f64>, perm: Option<&Permutation<usize>>, ) -> Result<&mut Self, TransformationError>
Performs a spatial transformation in-place. Read more
Source§fn transform_spatial(
&self,
rmat: &Array2<f64>,
perm: Option<&Permutation<usize>>,
) -> Result<Self, TransformationError>
fn transform_spatial( &self, rmat: &Array2<f64>, perm: Option<&Permutation<usize>>, ) -> Result<Self, TransformationError>
Performs a spatial transformation and returns the transformed result. Read more
Source§impl<'a, T, B, SC> SpinUnitaryTransformable for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Clone + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + SpinUnitaryTransformable + Clone,
impl<'a, T, B, SC> SpinUnitaryTransformable for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Clone + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + SpinUnitaryTransformable + Clone,
Source§fn transform_spin_mut(
&mut self,
dmat: &Array2<Complex<f64>>,
) -> Result<&mut Self, TransformationError>
fn transform_spin_mut( &mut self, dmat: &Array2<Complex<f64>>, ) -> Result<&mut Self, TransformationError>
Performs a spin transformation in-place. Read more
Source§fn transform_spin(
&self,
dmat: &Array2<Complex<f64>>,
) -> Result<Self, TransformationError>
fn transform_spin( &self, dmat: &Array2<Complex<f64>>, ) -> Result<Self, TransformationError>
Performs a spin transformation and returns the transformed result. Read more
Source§impl<'a, T, SC> SymmetryTransformable for MultiDeterminant<'a, T, EagerBasis<SlaterDeterminant<'a, T, SC>>, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Clone + Display,
SlaterDeterminant<'a, T, SC>: SymmetryTransformable,
Self: TimeReversalTransformable,
EagerBasis<SlaterDeterminant<'a, T, SC>>: TimeReversalTransformable,
impl<'a, T, SC> SymmetryTransformable for MultiDeterminant<'a, T, EagerBasis<SlaterDeterminant<'a, T, SC>>, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Clone + Display,
SlaterDeterminant<'a, T, SC>: SymmetryTransformable,
Self: TimeReversalTransformable,
EagerBasis<SlaterDeterminant<'a, T, SC>>: TimeReversalTransformable,
Source§fn sym_permute_sites_spatial(
&self,
symop: &SymmetryOperation,
) -> Result<Permutation<usize>, TransformationError>
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. Read more
Source§fn sym_transform_spatial_mut(
&mut self,
symop: &SymmetryOperation,
) -> Result<&mut Self, TransformationError>
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. Read more
Source§fn sym_transform_spatial(
&self,
symop: &SymmetryOperation,
) -> Result<Self, TransformationError>
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. Read more
Source§fn sym_transform_spatial_with_spintimerev_mut(
&mut self,
symop: &SymmetryOperation,
) -> Result<&mut Self, TransformationError>
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. Read more
Source§fn sym_transform_spatial_with_spintimerev(
&self,
symop: &SymmetryOperation,
) -> Result<Self, TransformationError>
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. Read more
Source§fn sym_transform_spin_mut(
&mut self,
symop: &SymmetryOperation,
) -> Result<&mut Self, TransformationError>
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. Read more
Source§fn sym_transform_spin(
&self,
symop: &SymmetryOperation,
) -> Result<Self, TransformationError>
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. Read more
Source§fn sym_transform_spin_spatial_mut(
&mut self,
symop: &SymmetryOperation,
) -> Result<&mut Self, TransformationError>
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. Read more
Source§fn sym_transform_spin_spatial(
&self,
symop: &SymmetryOperation,
) -> Result<Self, TransformationError>
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. Read more
Source§impl<'a, 'go, G, T, SC> SymmetryTransformable for MultiDeterminant<'a, T, OrbitBasis<'go, G, SlaterDeterminant<'a, T, SC>>, SC>where
T: ComplexFloat + Lapack,
G: GroupProperties<GroupElement = SymmetryOperation> + Clone,
SC: StructureConstraint + Hash + Eq + Clone + Display,
SlaterDeterminant<'a, T, SC>: SymmetryTransformable,
Self: TimeReversalTransformable,
OrbitBasis<'go, G, SlaterDeterminant<'a, T, SC>>: TimeReversalTransformable,
impl<'a, 'go, G, T, SC> SymmetryTransformable for MultiDeterminant<'a, T, OrbitBasis<'go, G, SlaterDeterminant<'a, T, SC>>, SC>where
T: ComplexFloat + Lapack,
G: GroupProperties<GroupElement = SymmetryOperation> + Clone,
SC: StructureConstraint + Hash + Eq + Clone + Display,
SlaterDeterminant<'a, T, SC>: SymmetryTransformable,
Self: TimeReversalTransformable,
OrbitBasis<'go, G, SlaterDeterminant<'a, T, SC>>: TimeReversalTransformable,
Source§fn sym_permute_sites_spatial(
&self,
symop: &SymmetryOperation,
) -> Result<Permutation<usize>, TransformationError>
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. Read more
Source§fn sym_transform_spatial_mut(
&mut self,
symop: &SymmetryOperation,
) -> Result<&mut Self, TransformationError>
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. Read more
Source§fn sym_transform_spatial_with_spintimerev_mut(
&mut self,
symop: &SymmetryOperation,
) -> Result<&mut Self, TransformationError>
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. Read more
Source§fn sym_transform_spin_mut(
&mut self,
symop: &SymmetryOperation,
) -> Result<&mut Self, TransformationError>
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. Read more
Source§fn sym_transform_spin_spatial_mut(
&mut self,
symop: &SymmetryOperation,
) -> Result<&mut Self, TransformationError>
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. Read more
Source§fn sym_transform_spatial(
&self,
symop: &SymmetryOperation,
) -> Result<Self, TransformationError>
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. Read more
Source§fn sym_transform_spatial_with_spintimerev(
&self,
symop: &SymmetryOperation,
) -> Result<Self, TransformationError>
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. Read more
Source§fn sym_transform_spin(
&self,
symop: &SymmetryOperation,
) -> Result<Self, TransformationError>
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. Read more
Source§fn sym_transform_spin_spatial(
&self,
symop: &SymmetryOperation,
) -> Result<Self, TransformationError>
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. Read more
Source§impl<'a> TimeReversalTransformable for MultiDeterminant<'a, Complex<f64>, EagerBasis<SlaterDeterminant<'a, Complex<f64>, SpinOrbitCoupled>>, SpinOrbitCoupled>
impl<'a> TimeReversalTransformable for MultiDeterminant<'a, Complex<f64>, EagerBasis<SlaterDeterminant<'a, Complex<f64>, SpinOrbitCoupled>>, SpinOrbitCoupled>
Source§fn transform_timerev_mut(&mut self) -> Result<&mut Self, TransformationError>
fn transform_timerev_mut(&mut self) -> Result<&mut Self, TransformationError>
Performs a time-reversal transformation in-place.
Source§fn transform_timerev(&self) -> Result<Self, TransformationError>
fn transform_timerev(&self) -> Result<Self, TransformationError>
Performs a time-reversal transformation and returns the time-reversed result. Read more
Source§impl<'a, 'g, G> TimeReversalTransformable for MultiDeterminant<'a, Complex<f64>, OrbitBasis<'g, G, SlaterDeterminant<'a, Complex<f64>, SpinOrbitCoupled>>, SpinOrbitCoupled>
impl<'a, 'g, G> TimeReversalTransformable for MultiDeterminant<'a, Complex<f64>, OrbitBasis<'g, G, SlaterDeterminant<'a, Complex<f64>, SpinOrbitCoupled>>, SpinOrbitCoupled>
Source§fn transform_timerev_mut(&mut self) -> Result<&mut Self, TransformationError>
fn transform_timerev_mut(&mut self) -> Result<&mut Self, TransformationError>
Performs a time-reversal transformation in-place.
Source§fn transform_timerev(&self) -> Result<Self, TransformationError>
fn transform_timerev(&self) -> Result<Self, TransformationError>
Performs a time-reversal transformation and returns the time-reversed result. Read more
impl<'a, T, B, SC> DefaultTimeReversalTransformable for MultiDeterminant<'a, T, B, SC>where
T: ComplexFloat + Lapack,
SC: StructureConstraint + Hash + Eq + Clone + Display,
B: Basis<SlaterDeterminant<'a, T, SC>> + DefaultTimeReversalTransformable + Clone,
Auto Trait Implementations§
impl<'a, T, B, SC> Freeze for MultiDeterminant<'a, T, B, SC>
impl<'a, T, B, SC> RefUnwindSafe for MultiDeterminant<'a, T, B, SC>where
B: RefUnwindSafe,
<T as ComplexFloat>::Real: RefUnwindSafe,
SC: RefUnwindSafe,
T: RefUnwindSafe,
impl<'a, T, B, SC> Send for MultiDeterminant<'a, T, B, SC>
impl<'a, T, B, SC> Sync for MultiDeterminant<'a, T, B, SC>
impl<'a, T, B, SC> Unpin for MultiDeterminant<'a, T, B, SC>
impl<'a, T, B, SC> UnwindSafe for MultiDeterminant<'a, T, B, SC>where
B: UnwindSafe,
<T as ComplexFloat>::Real: UnwindSafe,
SC: UnwindSafe,
T: UnwindSafe + RefUnwindSafe,
Blanket Implementations§
Source§impl<T> BorrowMut<T> for Twhere
T: ?Sized,
impl<T> BorrowMut<T> for Twhere
T: ?Sized,
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fn borrow_mut(&mut self) -> &mut T
Mutably borrows from an owned value. Read more
Source§impl<T> CloneToUninit for Twhere
T: Clone,
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T: Clone,
§impl<T> Conv for T
impl<T> Conv for T
§impl<T> FmtForward for T
impl<T> FmtForward for T
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Self: Binary,
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self to use its Binary implementation when Debug-formatted.§fn fmt_display(self) -> FmtDisplay<Self>where
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fn into_either(self, into_left: bool) -> Either<Self, Self>
Converts
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if into_left(&self) returns true.
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