ao2mo.rst

:mod:`ao2mo` --- Integral transformations

.. module:: ao2mo
   :synopsis: transformations from AO to MO integrals for
      various permutational and spin symmetries.

The :mod:`ao2mo` module implements transformations from AO to MO integrals for various permutational and spin symmetries.

Examples

• :source:`examples/ao2mo/00-mo_integrals.py`
• :source:`examples/ao2mo/01-outcore.py`
• :source:`examples/ao2mo/04-dirac_hf_mo_integrals.py`
• :source:`examples/ao2mo/10-diff_orbs_for_ijkl.py`
• :source:`examples/ao2mo/11-ump2.py`
• :source:`examples/ao2mo/20-eri_grad_hess.py`
• :source:`examples/ao2mo/21-spin_orbit_coupling.py`
• :source:`examples/ao2mo/22-rkb_no_pair_ints.py`

Program reference

.. automodule:: pyscf.ao2mo
   :members:

.. automodule:: pyscf.ao2mo.incore
   :members:

.. automodule:: pyscf.ao2mo.semi_incore
   :members:

.. automodule:: pyscf.ao2mo.outcore
   :members:

.. automodule:: pyscf.ao2mo.addons
   :members: