Function qsym2::bindings::python::integrals::calc_overlap_2c_real

pub fn calc_overlap_2c_real<'py>(
    py: Python<'py>,
    basis_set: Vec<Vec<PyBasisShellContraction>>,
) -> PyResult<Bound<'py, PyArray2<f64>>>

Calculates the real-valued two-centre overlap matrix for a basis set.

Arguments

• basis_set - A list of lists of PyBasisShellContraction. Each inner list contains shells on one atom. Python type: list[list[PyBasisShellContraction]].

Returns

A two-dimensional array containing the real two-centre overlap values.

Panics

Panics if any shell contains a finite $\mathbf{k}$ vector.