Symmetries input documentation
==============================

Determine space group from `lattice` and `ions`.


Used to initialize class :class:`qimpy.symmetries.Symmetries`.

YAML template:
--------------

.. parsed-literal::

   :yamlparam:`qimpy.symmetries.Symmetries:tolerance`: 1e-06  :yamlcomment:`# Threshold for detecting symmetries.`
   :yamlparam:`qimpy.symmetries.Symmetries:override`: :yamlkey:`null`    :yamlcomment:`# Override with identity-only or manual list of operations.`

Parameters:
-----------

tolerance
+++++++++

*Type:* :yamltype:`float`, *Default:*  1e-06

Threshold for detecting symmetries.

override
++++++++

*Type:* :yamltype:`null` or :yamltype:`string` or :yamltype:`list` or <class 'numpy.ndarray'>, *Default:*  :yamlkey:`null`

Override with identity-only or manual list of operations.
By default (`override` = :yamlkey:`null`), use automatically-detected symmetries.
If `override` = 'identity', disable symmetries by only keeping identity.
Otherwise, specify a `N x 4 x 3` array or nested list of `N` operations,
each as a `4 x 3` matrix, where the first three rows are the rotation
`rot` and the final row is the translation `trans` of the space group
operation. The operations are specified in lattice coordinates, which
means that `rot` must be composed only of integers.