.. _SQMINFormat:

sqm/in format
=============

Class: :class:`SQMINFormat <dpdata.plugins.amber.SQMINFormat>`

Conversions
-----------

.. _SQMINFormat_to_system:

Convert from System to this format
``````````````````````````````````

.. py:function:: dpdata.System.to(fmt: Literal['sqm/in'], fname=None, frame_idx=0)
   :noindex:
.. py:function:: dpdata.System.to_sqm_in(fname=None, frame_idx=0)
   :noindex:

   
Generate input files for semi-emperical calculation in sqm software.


:Parameters:

    **fname** : str
        output file name

    **frame_idx** : int, default=0
        index of frame to write






:Other Parameters:

    **\*\*kwargs** : dict
        valid parameters are:
            qm_theory : str, default=dftb3
                level of theory. Options includes AM1, RM1, MNDO, PM3-PDDG, MNDO-PDDG,
                PM3-CARB1, MNDO/d, AM1/d, PM6, DFTB2, DFTB3
            charge : int, default=0
                total charge in electron units
            maxcyc : int, default=0
                maximum number of minimization cycles to allow. 0 represents a
                single-point calculation
            mult : int, default=1
                multiplicity. Only 1 is allowed.












.. _SQMINFormat_to_labeled_system:

Convert from LabeledSystem to this format
`````````````````````````````````````````

.. py:function:: dpdata.LabeledSystem.to(fmt: Literal['sqm/in'], fname=None, frame_idx=0)
   :noindex:
.. py:function:: dpdata.LabeledSystem.to_sqm_in(fname=None, frame_idx=0)
   :noindex:

   
Generate input files for semi-emperical calculation in sqm software.


:Parameters:

    **fname** : str
        output file name

    **frame_idx** : int, default=0
        index of frame to write






:Other Parameters:

    **\*\*kwargs** : dict
        valid parameters are:
            qm_theory : str, default=dftb3
                level of theory. Options includes AM1, RM1, MNDO, PM3-PDDG, MNDO-PDDG,
                PM3-CARB1, MNDO/d, AM1/d, PM6, DFTB2, DFTB3
            charge : int, default=0
                total charge in electron units
            maxcyc : int, default=0
                maximum number of minimization cycles to allow. 0 represents a
                single-point calculation
            mult : int, default=1
                multiplicity. Only 1 is allowed.