Skip to main content

Module integrals

Module integrals 

Source
Expand description

Electron repulsion integral (ERI) evaluator.

Implements the Obara-Saika recurrence for two-electron integrals over Cartesian Gaussian shells. For HF-3c, we need up to (pp|pp).

Functionsยง

compute_eris
eri_index
get_eri