Struct BasisSet

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

Structure to manage basis information for a molecule.

Implementations

impl<E, C> BasisSet<E, C>

pub fn basis_atoms(&self) -> &Vec<Vec<BasisShellContraction<E, C>>>

Returns a reference to the vector of vectors containing basis information for the atoms in this molecule. Each inner vector is for one atom.

pub fn new(batms: Vec<Vec<BasisShellContraction<E, C>>>) -> Self

Creates a new BasisSet structure from a vector of vectors of basis shells.

Arguments

• batms - A vector of vectors of basis shells. Each inner vector is for one atom.

Returns

A new BasisSet structure.

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

Applies a uniform magnetic field to all shells and sets their plane-wave $k$ vectors. See the documentation of BasisShellContraction::apply_magnetic_field for more information.

Arguments

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

pub fn n_shells(&self) -> usize

The number of shells in the basis set.

pub fn n_funcs(&self) -> usize

The number of basis functions in the basis set.

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

Sorts the shells in each atom by their angular momenta.

pub fn shell_boundaries(&self) -> &Vec<(usize, usize)>

Returns the function shell boundaries.

pub fn all_shells(&self) -> impl Iterator<Item = &BasisShellContraction<E, C>>

Returns an iterator over all shells in the basis set.

pub fn all_shells_mut( &mut self, ) -> impl Iterator<Item = &mut BasisShellContraction<E, C>>

Returns a mutable iterator over all shells in the basis set.

impl BasisSet<f64, f64>

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

Retrieves basis information from BasisSetExchange and constructs Self for a specified 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 BasisSet structure.

Trait Implementations

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

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

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

Formats the value using the given formatter.

impl<E, C> Index<usize> for BasisSet<E, C>

type Output = BasisShellContraction<E, C>

The returned type after indexing.

fn index(&self, i: usize) -> &Self::Output

Performs the indexing (container[index]) operation.