ERISieve

class psi4.core.ERISieve

Bases: pybind11_object

docstring

Methods Summary

build(orbital_basis[, cutoff, do_csam])	Constructs a Psi4 ERISieve object from an input basis set, with an optional cutoff threshold for ERI screening and an optional input to enable CSAM screening (over Schwarz screening).
shell_significant(self, arg0, arg1, arg2, arg3)

Methods Documentation

static build(orbital_basis, cutoff=0.0, do_csam=False)

Constructs a Psi4 ERISieve object from an input basis set, with an optional cutoff threshold for ERI screening and an optional input to enable CSAM screening (over Schwarz screening).

Parameters:

• orbital_basis (BasisSet) – Basis set to use in the ERISieve object.

• cutoff (float) – Integral cutoff threshold to use for Schwarz/CSAM screening. Defaults to 0.0, disabling screening entirely.

• do_csam (bool) – Use CSAM screening? If True, CSAM screening is used; else, Schwarz screening is used. By default, Schwarz screening is utilized.

Returns:

Initialized ERISieve object.

Return type:

ERISieve

Example

>>> sieve = psi4.core.ERISieve.build(bas, cutoff, csam)

shell_significant(self: psi4.core.ERISieve, arg0: int, arg1: int, arg2: int, arg3: int) → bool