ScreenERI3

Overview

ScreenERI3 implements Schwarz-type ERI screening data and exposes the underlying screening vectors/matrices to Python as read-only memoryviews.

Constructor

ScreenERI3(pp, ijij, cutoff)

Parameters

  • pp (ndarray, naux) - auxiliary per-shell screening vector.

  • ijij (ndarray, nsh x nsh) - per-shell-pair screening estimates for primary basis.

  • cutoff (float) - screening cutoff threshold.

Properties

  • pp - read-only memoryview to internal screening vector.

  • ijij - read-only memoryview to internal screening matrix.

  • nao - number of atomic orbitals in primary basis.

  • naux - number of auxiliary AOs.

Notes

  • The screening object is consumed by libintx.Jengine.set_screening for efficient ERI screening.