Struct ShellTupleBuilder 

pub struct ShellTupleBuilder<'a, const RANK: usize, T: Clone> { /* private fields */ }

Builder for ShellTuple.

Implementations

impl<'a, const RANK: usize, T: Clone + Clone> ShellTupleBuilder<'a, RANK, T>

pub fn typ(&mut self, value: PhantomData<T>) -> &mut Self

The data type of the overlap values from this shell tuple.

pub fn shells( &mut self, value: [(&'a BasisShellContraction<f64, f64>, bool); RANK], ) -> &mut Self

The non-integration shells in this shell tuple. Each shell has an associated boolean indicating if it is to be complex-conjugated in the integral evalulation.

pub fn angular_shell_shape(&mut self, value: [usize; RANK]) -> &mut Self

A fixed-size array indicating the angular-shape of this shell tuple.

Each element in the array gives the number of angular functions of the corresponding shell.

pub fn primitive_shell_shape(&mut self, value: [usize; RANK]) -> &mut Self

A fixed-size array indicating the primitive-shape of this shell tuple.

Each element in the array gives the number of Gaussian primitives of the corresponding shell.

pub fn ks(&mut self, value: [Option<Vector3<f64>>; RANK]) -> &mut Self

A fixed-size array containing the $\mathbf{k}$ vectors of the shells in this shell tuple. Each $\mathbf{k}$ vector is appropriately signed to take into account the complex conjugation pattern of the shell tuple.

pub fn k(&mut self, value: Vector3<f64>) -> &mut Self

The sum of all signed $\mathbf{k}$ vectors across all shells.

pub fn rs(&mut self, value: [&'a Point3<f64>; RANK]) -> &mut Self

A fixed-size array containing the Cartesian origins of the shells in this shell tuple.

pub fn ns(&mut self, value: [usize; RANK]) -> &mut Self

A fixed-size array containing the angular momentum orders of the shells in this shell tuple.

pub fn rl2carts(&mut self, value: [Option<Array2<f64>>; RANK]) -> &mut Self

A fixed-size array containing conversion matrices to convert overlap values involving shells that have specified pure orders from internally computed Cartesian orders to the specified pure ones.

pub fn zs(&mut self, value: [Array1<&'a f64>; RANK]) -> &mut Self

A fixed-size array of arrays of non-integration primitive exponents.

This quantity is $\zeta_g^{(k)}$ appearing in Equations 81 and 83 of Honda, M., Sato, K. & Obara, S. Formulation of molecular integrals over Gaussian functions treatable by both the Laplace and Fourier transforms of spatial operators by using derivative of Fourier-kernel multiplied Gaussians. The Journal of Chemical Physics 94, 3790–3804 (1991), DOI.

The i-th array in the vector is for the i-th shell. The j-th element in that array then gives the exponent of the j-th primitive exponent of that shell.

pub fn zg(&mut self, value: Array<f64, Dim<[usize; RANK]>>) -> &mut Self

An array containing the sums of all possible combinations of non-integration primitive exponents across all shells.

This quantity is $\zeta_G^{(k)}$ defined in Equation 81 of Honda, M., Sato, K. & Obara, S. Formulation of molecular integrals over Gaussian functions treatable by both the Laplace and Fourier transforms of spatial operators by using derivative of Fourier-kernel multiplied Gaussians. The Journal of Chemical Physics 94, 3790–3804 (1991), DOI.

This is a RANK-dimensional array. The element zg[i, j, k, ...] gives the sum of the i-th primitive exponent on the first shell, the j-th primitive exponent on the second shell, the k-th primitive exponent on the third shell, and so on.

pub fn zd(&mut self, value: Array<f64, Dim<[usize; RANK]>>) -> &mut Self

An array containing the products of all possible combinations of non-integration primitive exponents across all shells.

This is a RANK-dimensional array. The element sd[i, j, k, ...] gives the product of the i-th primitive exponent on the first shell, the j-th primitive exponent on the second shell, the k-th primitive exponent on the third shell, and so on.

pub fn ds(&mut self, value: [Array1<&'a f64>; RANK]) -> &mut Self

A fixed-size array of arrays of contraction coefficients of non-integration primitives.

The i-th array in the vector is for the i-th shell. The j-th element in that array then gives the contraction coefficient of the j-th primitive exponent of that shell.

pub fn dd(&mut self, value: Array<f64, Dim<[usize; RANK]>>) -> &mut Self

An array containing the product of all possible combinations of non-integration primitive coefficients across all shells.

This is a RANK-dimensional array. The element dd[i, j, k, ...] gives the product of the i-th primitive’s coefficient on the first shell, the j-th primitive’s coefficient on the second shell, the k-th primitive’s coefficient on the third shell, and so on.

pub fn rg(&mut self, value: Array<Point3<f64>, Dim<[usize; RANK]>>) -> &mut Self

An array containing the exponent-weighted Cartesian centres of all possible combinations of primitives across all shells.

This is a RANK-dimensional array. The element rg[i, j, k, ...] gives the exponent-weighted Cartesian centre of the i-th primitive on the first shell, the j-th primitive on the second shell, the k-th primitive on the third shell, and so on.

pub fn qs( &mut self, value: [Option<Array<Vector3<f64>, Dim<[usize; RANK]>>>; RANK], ) -> &mut Self

A fixed-size array of arrays giving the optional quantity $\mathbf{Q}_j$ for the j-th shell.

This quantity is defined in Equation 122 of Honda, M., Sato, K. & Obara, S. Formulation of molecular integrals over Gaussian functions treatable by both the Laplace and Fourier transforms of spatial operators by using derivative of Fourier-kernel multiplied Gaussians. The Journal of Chemical Physics 94, 3790–3804 (1991), DOI. Since there are no integration exponents in the current implementation of ShellTuple, the summation over $v$ in Equation 122 is not included. See also Equation 171 in the reference.

The j-th array is for the j-th shell. Each array is a RANK-dimensional array. The element qs[j][i, m, k, ...] gives the $\mathbf{Q}_j$ vector defined using the i-th primitive exponent on the first shell, the m-th primitive exponent on the second shell, the k-th primitive exponent on the third shell, and so on. The exponent-combination dependence comes from the $\mathbf{R}_G$ term.

If the j-th shell does not have a $\mathbf{k}_j$ plane-wave vector, then the corresponding $\mathbf{Q}_j$ is set to None.

pub fn build(&self) -> Result<ShellTuple<'a, RANK, T>, ShellTupleBuilderError>

Builds a new ShellTuple.

Errors

If a required field has not been initialized.

Trait Implementations

impl<'a, const RANK: usize, T: Clone + Clone> Clone for ShellTupleBuilder<'a, RANK, T>

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

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl<'a, const RANK: usize, T: Clone + Clone> Default for ShellTupleBuilder<'a, RANK, T>

fn default() -> Self

Returns the “default value” for a type.