Struct qsym2 :: target :: orbital :: MolecularOrbitalBuilder Copy item path

impl<'a, T> MolecularOrbitalBuilder<'a, T>
where T: ComplexFloat + Lapack + Clone,

pub fn spin_constraint(&mut self, value: SpinConstraint) -> &mut Self

The spin constraint associated with the coefficients describing this molecular orbital.

pub fn spin_index(&mut self, value: usize) -> &mut Self

If the spin constraint allows for multiple spin spaces, this gives the spin-space index of this molecular orbital.

pub fn complex_conjugated(&mut self, value: bool) -> &mut Self

A boolean indicating if the orbital has been acted on by an antiunitary operation. This is so that the correct metric can be used during overlap evaluation.

pub fn bao(&mut self, value: &'a BasisAngularOrder<'a>) -> &mut Self

The angular order of the basis functions with respect to which the coefficients are expressed.

pub fn complex_symmetric(&mut self, value: bool) -> &mut Self

A boolean indicating if inner products involving this molecular orbital should be the complex-symmetric bilinear form, rather than the conventional Hermitian sesquilinear form.

pub fn mol(&mut self, value: &'a Molecule) -> &mut Self

The associated molecule.

pub fn coefficients(&mut self, value: Array1<T>) -> &mut Self

The coefficients describing this molecular orbital.

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

The energy of this molecular orbital.

pub fn threshold(&mut self, value: <T as ComplexFloat>::Real) -> &mut Self

The threshold for comparing determinants.

pub fn build( &self, ) -> Result<MolecularOrbital<'a, T>, MolecularOrbitalBuilderError>

Builds a new MolecularOrbital.

§Errors

If a required field has not been initialized.

Trait Implementations§

impl<'a, T> Clone for MolecularOrbitalBuilder<'a, T>
where T: ComplexFloat + Lapack + Clone,

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

Returns a copy 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, T> Default for MolecularOrbitalBuilder<'a, T>
where T: ComplexFloat + Lapack + Clone,

fn default() -> Self

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

Auto Trait Implementations§

impl<'a, T> Freeze for MolecularOrbitalBuilder<'a, T>
where <T as ComplexFloat>::Real: Freeze, T: Freeze,

impl<'a, T> RefUnwindSafe for MolecularOrbitalBuilder<'a, T>
where <T as ComplexFloat>::Real: RefUnwindSafe, T: RefUnwindSafe,

impl<'a, T> Send for MolecularOrbitalBuilder<'a, T>
where <T as ComplexFloat>::Real: Send, T: Send,

impl<'a, T> Sync for MolecularOrbitalBuilder<'a, T>
where <T as ComplexFloat>::Real: Sync, T: Sync,

impl<'a, T> Unpin for MolecularOrbitalBuilder<'a, T>
where <T as ComplexFloat>::Real: Unpin, T: Unpin,

impl<'a, T> UnwindSafe for MolecularOrbitalBuilder<'a, T>
where <T as ComplexFloat>::Real: UnwindSafe, T: UnwindSafe + RefUnwindSafe,

Blanket Implementations§

impl<T> Any for T
where T: 'static + ?Sized,

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default unsafe fn clone_to_uninit(&self, dst: *mut T)

🔬This is a nightly-only experimental API. (clone_to_uninit)

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