qc2.ase.rose
============

.. py:module:: qc2.ase.rose

.. autoapi-nested-parse::

   This module defines a cutomized qc2 ASE-ROSE calculator.

   For the original calculator see:
   https://gitlab.com/quantum_rose/rose/ase_rose/
   https://gitlab.com/Cmurilochem/rose/-/blob/ROSE_ase_calculator/ase_rose/ase_rose/rose.py?ref_type=heads#L1



Classes
-------

.. autoapisummary::

   qc2.ase.rose.ROSEFragment
   qc2.ase.rose.ROSETargetMolecule
   qc2.ase.rose.ROSE


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

.. py:class:: ROSEFragment

   Bases: :py:obj:`ase_rose.ROSEFragment`


   A dataclass representing an atomic or molecular fragment in ROSE.


.. py:class:: ROSETargetMolecule

   Bases: :py:obj:`ase_rose.ROSETargetMolecule`


   A dataclass representing the target molecular system in ROSE.


.. py:class:: ROSE(*args, **kwargs)

   Bases: :py:obj:`ase_rose.ROSE`, :py:obj:`qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator`


   An extended ASE calculator for ROSE.

   :param ROSE_original: Original ROSE ASE calculator.
   :type ROSE_original: ROSE_original
   :param BaseQc2ASECalculator: Base class for
                                ase calculartors in qc2.
   :type BaseQc2ASECalculator: BaseQc2ASECalculator


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

      Dumps qchem data to a datafile.



   .. py:method:: load(datafile: str) -> qiskit_nature.second_q.formats.fcidump.FCIDump

      Loads electronic structure data from a fcidump datafile.

      :param datafile: fcidump file to read the data from.
      :type datafile: str

      :returns: Instance of :class:`FCIDump` dataclass containing qchem data.

      .. rubric:: Notes

      Can be extended to load ``qcschema`` formated hdf5 files
      inasmuch as the original ROSE-ASE calculator supports
      it in the future.

      **Example**

      >>> from qc2.ase import ROSE
      >>> from qc2.ase import ROSETargetMolecule, ROSEFragment
      >>>
      >>> H2 = ROSETargetMolecule(atoms=[('H', (0,0,0.)), ('H', (0,0,1))])
      >>> H = ROSEFragment(atoms=[('H', (0, 0, 0))])
      >>> H2_calculator = ROSE(rose_target=H2, rose_frags=[H])
      >>> H2_calculator.calculate()
      >>> H2_calculator.schema_format = "fcidump"
      >>> fcidump = H2_calculator.load('ibo.fcidump')