qsym2::bindings::python::integrals

Function calc_overlap_2c_complex

Source 
pub fn calc_overlap_2c_complex<'py>(
    py: Python<'py>,
    basis_set: Vec<Vec<PyBasisShellContraction>>,
    complex_symmetric: bool,
) -> PyResult<Bound<'py, PyArray2<Complex<f64>>>>
Expand description

Calculates the complex-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.
  • complex_symmetric - A boolean indicating if the complex-symmetric overlap is to be calculated.

§Returns

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