QMolecule.oneeints2mo

static QMolecule.oneeints2mo(ints, moc)[source]

Converts one-body integrals from AO to MO basis

Returns one electron integrals in AO basis converted to given MO basis

Parameters

  • ints (numpy.ndarray) – N^2 one electron integrals in AO basis

  • moc (numpy.ndarray) – Molecular orbital coefficients

Returns

integrals in MO basis

Return type

numpy.ndarray