hci.rst

:mod:`hci` --- Heat-bath selected CI

The :mod:`HCI` module is a native implementation of the Heat-bath selected CI algorithm, where selection is done based on strings rather than determinants. For example:

.. literalinclude:: /../examples/hci/00-simple_hci.py

See also :mod:`cornell_shci`.

Examples

• :source:`examples/hci/00-simple_hci.py`
• :source:`examples/hci/10-spin.py`

Program reference

.. automodule:: pyscf.hci

Interface

.. automodule:: pyscf.hci.hci
   :members: