quemb.molbe.sparse_2el_integral.find_screening_radius

quemb.molbe.sparse_2el_integral.find_screening_radius(mol, auxmol=None, *, threshold=1e-07, scale_factor=1.03)

Return a dictionary with radii for each element in mol that can be used to screen the 2-electron integrals to be lower than threshold.

For a threshhold \(T\) and for all screened pairs of \(\mu, \nu\) the screening radius is defined in the following way: If auxmol is not given, the screening radius is calculated such that \((\mu \nu | \mu \nu) < T\). If auxmol is given, the screening radius is calculated such that \(\Sum_P |(\mu \nu | P)| < T\).

Parameters:

  • mol (Mole) – The molecule for which the screening radii are calculated.

  • auxmol (Mole | None) – The molecule with the auxiliary basis.

  • threshold (float) – The threshold for the integral values.

  • scale_factor (float) – The scaling factor for the screening radius.

Return type:

dict[str, float]