oqp.library.set_basis
=====================

.. py:module:: oqp.library.set_basis

.. autoapi-nested-parse::

   .. code-block:: text

      Set up basis set for the molecule



Classes
-------

.. autoapisummary::

   oqp.library.set_basis.BasisData


Functions
---------

.. autoapisummary::

   oqp.library.set_basis.set_basis


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

.. py:class:: BasisData(mol)

   .. py:attribute:: mol


   .. py:attribute:: shell_num
      :value: 0



   .. py:attribute:: mpi_manager


   .. py:attribute:: num_atoms


   .. py:attribute:: atoms


   .. py:attribute:: atom_xyz


   .. py:attribute:: basis_names
      :value: []



   .. py:attribute:: shells_data
      :value: []



   .. py:attribute:: ecp


   .. py:attribute:: use_ecp
      :value: False



   .. py:method:: get_basis_data(elements, basis_name='STO-3G', el_index=0)

      .. code-block:: text

         Retrieves and organizes electron shell data (and ECP data if present) for a specified element.

         :param elements: Atomic number (int) of the element.
         :param basis_name: Name of the basis set (default: 'STO-3G').
         :param el_index: Index of the element in the molecule.
         :return: A list of dictionaries containing shell data.



   .. py:method:: get_basislist()

      .. code-block:: text

         Retrieves a list of basis names for structure.

         :return: A list of basis names (strings).



   .. py:method:: create_shell_data()

      .. code-block:: text

         Creates the shells data for each atom in the molecule based on provided basis sets.

         :return: A list of all shells data across all atoms.



   .. py:method:: set_ecp_data()

      .. code-block:: text

         Sets the ECP-related data in the molecule's data structure and appends it via oqp.



   .. py:method:: set_basis_data()

      .. code-block:: text

         Sets the basis data for the molecule's shells, then sets the ECP data.



   .. py:method:: read_basis_fmt(url: str, elements: str) -> dict

      .. code-block:: text

         Reads and returns the 'elements' dictionary from a basis set specification.

         :param url: A string indicating either a local file path ('file:/path/...').
         :param basis_name: Optional name of the basis set, used by bse.get_basis if not a local file.
         :param elements:
         :return: Dictionary of basis data of element.



.. py:function:: set_basis(mol)

   .. code-block:: text

      Set up basis set for the molecule