oqp.library.symmetry_detect
===========================

.. py:module:: oqp.library.symmetry_detect

.. autoapi-nested-parse::

   .. code-block:: text

      Backend-free molecular point-group detection for symmetry metadata.

      This module detects the full Schoenflies point group of a molecular geometry
      and resolves the largest usable abelian subgroup from the D2h family
      (C1, Ci, Cs, C2, C2v, C2h, D2, D2h) together with a standard orientation and
      per-operation atom permutations.

      Detection is geometry-only metadata: it does not change SCF/integral/response
      execution behavior, and all symmetry reductions stay off.



Attributes
----------

.. autoapisummary::

   oqp.library.symmetry_detect.SIGN_OPERATIONS
   oqp.library.symmetry_detect.ABELIAN_GROUP_OPS
   oqp.library.symmetry_detect.CHARACTER_TABLES


Functions
---------

.. autoapisummary::

   oqp.library.symmetry_detect.detect_point_group
   oqp.library.symmetry_detect.enumerate_full_group
   oqp.library.symmetry_detect.attach_detection_metadata


Module Contents
---------------

.. py:data:: SIGN_OPERATIONS
   :type:  dict[str, tuple[int, int, int]]

.. py:data:: ABELIAN_GROUP_OPS
   :type:  dict[str, list[str]]

.. py:data:: CHARACTER_TABLES
   :type:  dict[str, dict[str, list[int]]]

.. py:function:: detect_point_group(atomic_numbers: Any, coordinates: Any, tolerance: float = 1e-05) -> dict[str, Any]

   .. code-block:: text

      Detect full point group and abelian (D2h-family) subgroup metadata.

      :param atomic_numbers: Per-atom nuclear charges (used as symmetry-equivalence weights).
      :param coordinates: Cartesian coordinates, shape (natom, 3) (any consistent length unit).
      :param tolerance: Absolute displacement tolerance for accepting a symmetry operation.


.. py:function:: enumerate_full_group(atomic_numbers: Any, coordinates: Any, tolerance: float = 1e-05, max_order: int = 120) -> list[dict[str, Any]]

   .. code-block:: text

      All point-group operations of a geometry (non-abelian included).

      Seeds the set with every verified rotation power, reflection, and the
      inversion found by the element survey, then closes it under
      multiplication (products of symmetry operations are symmetry
      operations). Returns operation payloads with dense 3x3 matrices and
      atom permutations, in the frame of the given coordinates.


.. py:function:: attach_detection_metadata(symmetry_metadata: MutableMapping[str, Any], atomic_numbers: Any, coordinates: Any) -> MutableMapping[str, Any]

   .. code-block:: text

      Run detection and record results in `symmetry_metadata` in place.

      Metadata-only: resolves 'auto' point-group/subgroup requests against the
      detected values and never enables symmetry reductions.