qc2.ase.qc2_ase_base_class
==========================

.. py:module:: qc2.ase.qc2_ase_base_class

.. autoapi-nested-parse::

   This module implements the abstract base class for qc2 ase calculators.



Classes
-------

.. autoapisummary::

   qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator


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

.. py:class:: BaseQc2ASECalculator

   Bases: :py:obj:`abc.ABC`


   Abstract base class for all qc2 ASE calculators.


   .. py:attribute:: _implemented_formats
      :value: ['qcschema', 'fcidump']



   .. py:attribute:: _schema_format
      :value: None



   .. py:property:: schema_format
      :type: str


      Returs the format attribute.


   .. py:method:: save(datafile: Union[h5py.File, str]) -> None
      :abstractmethod:


      Dumps qchem data to a datafile using QCSchema or FCIDump formats.



   .. py:method:: load(datafile: Union[h5py.File, str]) -> Union[qiskit_nature.second_q.formats.qcschema.QCSchema, qiskit_nature.second_q.formats.fcidump.FCIDump]

      Loads qchem data from a QCSchema- or FCIDump-formatted datafile.



   .. py:method:: get_integrals_mo_basis() -> Tuple[Any, Ellipsis]
      :abstractmethod:


      Calculates one- and two-body integrals in MO basis.



   .. py:method:: get_integrals_ao_basis() -> Tuple[Any, Ellipsis]
      :abstractmethod:


      Calculates one- and two-electron integrals in AO basis.



   .. py:method:: get_molecular_orbitals_coefficients() -> Tuple[Any, Ellipsis]
      :abstractmethod:


      Reads alpha and beta molecular orbital coefficients.



   .. py:method:: get_molecular_orbitals_energies() -> Tuple[Any, Ellipsis]
      :abstractmethod:


      Reads alpha and beta orbital energies.



   .. py:method:: get_overlap_matrix() -> Tuple[Any, Ellipsis]
      :abstractmethod:


      Reads overlap matrix.

      .. rubric:: Notes

      Can also be evaluated on-the-fly as:

      .. math::
          S = (C^{T})^{-1} \times C^{-1}

      where, :math:`C` is the matrix of mo coefficients.



   .. py:method:: instantiate_qcschema(*args, **kwargs) -> qiskit_nature.second_q.formats.qcschema.QCSchema

      Creates an instance of QCSchema dataclass.



   .. py:method:: instantiate_qctopology(*args, **kwargs) -> qiskit_nature.second_q.formats.qcschema.QCTopology

      Creates an instance of QCTopology dataclass.



   .. py:method:: instantiate_qcproperties(*args, **kwargs) -> qiskit_nature.second_q.formats.qcschema.QCProperties

      Creates an instance of QCProperties dataclass.



   .. py:method:: instantiate_qcmodel(*args, **kwargs) -> qiskit_nature.second_q.formats.qcschema.QCModel

      Creates an instance of QCModel dataclass.



   .. py:method:: instantiate_qcprovenance(*args, **kwargs) -> qiskit_nature.second_q.formats.qcschema.QCProvenance

      Creates an instance of QCProvenance dataclass.



   .. py:method:: instantiate_qcwavefunction(*args, **kwargs) -> qiskit_nature.second_q.formats.qcschema.QCWavefunction

      Creates an instance of QCProvenance dataclass.