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ERISieve¶

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-class psi4.core.ERISieve¶
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Bases: pybind11_object

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docstring

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Methods Summary

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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)

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Methods Documentation

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-static build(orbital_basis, cutoff=0.0, do_csam=False)¶
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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).

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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.

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

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

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

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Returns:
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Initialized ERISieve object.

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Return type:
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ERISieve

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Example

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>>> sieve = psi4.core.ERISieve.build(bas, cutoff, csam)
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-shell_significant(self: psi4.core.ERISieve, arg0: int, arg1: int, arg2: int, arg3: int) → bool¶
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