shnitsel.io.sharc.qm_helpers
============================

.. py:module:: shnitsel.io.sharc.qm_helpers


Attributes
----------

.. autoapisummary::

   shnitsel.io.sharc.qm_helpers.INTERFACE_READERS


Functions
---------

.. autoapisummary::

   shnitsel.io.sharc.qm_helpers.set_sharc_state_type_and_name_defaults
   shnitsel.io.sharc.qm_helpers.read_molcas_qm_info
   shnitsel.io.sharc.qm_helpers.read_columbus_qm_info


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

.. py:function:: set_sharc_state_type_and_name_defaults(dataset, multiplicity_counts, multiplicity_charges = None)

   Apply default sharc naming scheme to a dataset and set the state order appropriately.

   Can also be used to set the charges per state.

   :param dataset: The input dataset to set the states on
   :type dataset: xr.Dataset
   :param multiplicity_counts: The list of amount of states of different multiplicities or the number of singlet states
   :type multiplicity_counts: List[int] | int
   :param multiplicity_charges: The list of charges of different states or the charge to apply to all states.
                                If not set, no charge will be set for all states
   :type multiplicity_charges: List | int | float, optional

   :returns: The dataset with state types, names and charges applied.
   :rtype: xr.Dataset


.. py:function:: read_molcas_qm_info(dataset, qm_path)

   An attempt to read QM-interface info from SHARC 2.x and 3.0 MOLCAS interface data.

   Used to determine the charge of the molecule.

   :param dataset: Input set to access certain features of the setup
   :type dataset: xr.Dataset
   :param qm_path: Path to the QM/ folder in the simulation directory
   :type qm_path: pathlib.Path

   :returns: Resulting settings.
   :rtype: Dict[str, Any]


.. py:function:: read_columbus_qm_info(dataset, qm_path)

   An attempt to read QM-interface info from SHARC 2.x and 3.0 COLUMBUS interface data.

   Used to determine the charge of the molecule.

   :param dataset: Input set to access certain features of the setup
   :type dataset: xr.Dataset
   :param qm_path: Path to the QM/ folder in the simulation directory
   :type qm_path: pathlib.Path

   :returns: Resulting settings.
   :rtype: Dict[str, Any]


.. py:data:: INTERFACE_READERS
   :type:  Dict[str, Callable[[xarray.Dataset, pathlib.Path], Dict[str, Any]]]