oqp.library.ints_2e

Functions

`ints_2e`(mol)
`eri_ao`(mol[, recompute])

Module Contents

ints_2e(mol)

Compute the two-electron repulsion integrals (ERIs) in the AO basis.

Populates the ``OQP::ERI_AO`` tag with the full ``nbf**4`` tensor of
integrals ``(mu nu|la si)`` in chemist notation. This is the conventional
in-core path (memory grows as ``nbf**4``); it targets small active systems
for FCIDUMP / quantum-computing export rather than production SCF.

eri_ao(mol, recompute=True)

Return dense AO two-electron integrals in chemist notation.

By default this recomputes ``OQP::ERI_AO`` on every call.  A same-size tag
may belong to an earlier geometry/calculation on the same ``Molecule`` and
would silently mix stale ERIs with current one-electron data.  Set
``recompute=False`` only when the caller has explicitly managed cache
validity.