ERISieve

class psi4.core.ERISieve

Bases: pybind11_object

docstring

Methods Summary

build(orbital_basis[, cutoff, do_csam])	This function previously constructed 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)

This function previously constructed 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).

However, as the ERISieve class was removed from Psi4 in v1.9, the function now throws with an UpgradeHelper exception, and lets the user know to use TwoBodyAOInt instead.

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