qsym2::bindings::python::integrals

Function calc_overlap_4c_complex

Source 
pub fn calc_overlap_4c_complex<'py>(
    py: Python<'py>,
    basis_set: Vec<Vec<PyBasisShellContraction>>,
    complex_symmetric: bool,
) -> PyResult<Bound<'py, PyArray4<Complex<f64>>>>
Expand description

Calculates the complex-valued four-centre overlap tensor for a basis set.

§Arguments

  • basis_set - A list of lists of PyBasisShellContraction. Each inner list contains shells on one atom.
  • complex_symmetric - A boolean indicating if the complex-symmetric overlap tensor is to be calculated.

§Returns

A four-dimensional array containing the complex four-centre overlap values.