Struct BasisShellContraction

pub struct BasisShellContraction<E, C> { /* private fields */ }

Structure to handle all shell information for integrals.

Implementations

impl<E, C> BasisShellContraction<E, C>

pub fn basis_shell(&self) -> &BasisShell

The basis function ordering information of this shell.

pub fn contraction(&self) -> &GaussianContraction<E, C>

The Gaussian primitives in the contraction of this shell.

pub fn k(&self) -> Option<&Vector3<f64>>

The plane-wave $\mathbf{k}$ vector in the exponent.

pub fn cart_origin(&self) -> &Point3<f64>

The Cartesian origin $\mathbf{R}$ of this shell.

pub fn contraction_length(&self) -> usize

The number of primitive Gaussians in this shell.

pub fn apply_magnetic_field( &mut self, b: &Vector3<f64>, g: &Point3<f64>, ) -> &mut Self

Applies a uniform magnetic field to the shell and sets its plane-wave $k$ vector according to

    \mathbf{k} = \frac{1}{2} \mathbf{B} \times (\mathbf{R} - \mathbf{G}),

where $\mathbf{B}$ is the uniform magnetic field vector, $\mathbf{R}$ is the Cartesian origin of this shell, and $\mathbf{G}$ the gauge origin with respect to which the magnetic field is defined. Both $\mathbf{R}$ and $\mathbf{G}$ are points in a space-fixed coordinate system.

Arguments

• b - The magnetic field vector $\mathbf{B}$.
• g - The gauge origin $\mathbf{G}$.

impl<E, C> BasisShellContraction<E, C>

where E: Clone, C: Clone,

pub fn builder() -> BasisShellContractionBuilder<E, C>

Returns a builder for BasisShellContraction.

impl BasisShellContraction<f64, f64>

pub fn renormalise(&mut self) -> &mut Self

Computes the self-overlap ($\mathcal{l}_2$-norm) of this shell and divides in-place the contraction coefficients by ther square root of this, so that the functions in the shell are always normalised.

pub fn from_bse( mol: &Molecule, basis_name: &str, cart: bool, optimised_contraction: bool, version: usize, mol_bohr: bool, force_renormalisation: bool, ) -> Result<Vec<Vec<Self>>, Error>

Retrieves basis information from BasisSetExchange and constructs a vector of vectors of Self for a specified molecule. Each inner vector is for one atom in the molecule.

This method produces basis name and function ordering that are uniform across all atoms and shells. The result from this method can be mutated for finer control of this.

Arguments

• mol - A molecule.
• basis_name - The name of the basis set to be retrieved.
• cart - A boolean indicating if the shell functions should have lexicographic Cartesian ordering. If false, the shell functions shall have increasing-$m$ pure ordering instead.
• optimised_contraction - A boolean indicating if the optimised contraction version of shells should be requested.
• version - The requested version of the basis set information.
• mol_bohr - A boolean indicating of the coordinates of the atoms in mol are to be interpreted in units of Bohr. If false, they are assumed to be in units of Ångström and will be converted to Bohr.
• force_renormalisation - A boolean indicating if each shell is renormalised by scaling its primitive contraction coefficients by the inverse square root of its $\mathcal{l}_2$-norm.

Returns

A vector of vectors of Self.

Trait Implementations

impl<E: Clone, C: Clone> Clone for BasisShellContraction<E, C>

fn clone(&self) -> BasisShellContraction<E, C>

Returns a copy of the value.

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

Performs copy-assignment from source.

impl<E: Debug, C: Debug> Debug for BasisShellContraction<E, C>

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

Formats the value using the given formatter.

impl TryFrom<PyBasisShellContraction> for BasisShellContraction<f64, f64>

type Error = Error

The type returned in the event of a conversion error.

fn try_from(pybsc: PyBasisShellContraction) -> Result<Self, Self::Error>

Performs the conversion.