.. file:subsystem class

.. _subsystem class:



.. file:subsystem class - description

.. _subsystem class - description:





===============
Subsystem class
===============

The SubSystem class works as an interface for defining subsystems in hybrid simulations. Through it you can define the atoms that belong to the subsystem and the calculator that is used for it. SubSystem objects also provides special options for QM subsystems: you can setup dynamical charge calculation with :meth:`~pysic.subsystem.SubSystem.enable_charge_calculation` and cell optimization with :meth:`~pysic.subsystem.SubSystem.enable_cell_optimization`.

You can define the atoms in the subsystem as a list of indices, with a tag or with a special string: "remaining", which means all the atoms that are not yet assigned to a subsystem.

.. file:subsystem class - autogenerated

.. _subsystem class - autogenerated:




Full documentation of the Subsystem class
-----------------------------------------

.. currentmodule:: pysic.subsystem
.. autoclass:: SubSystem
   :members:
   :undoc-members:

.. file:subsysteminternal class

.. _subsysteminternal class:





SubSystemInternal class
=======================

This class is meant for internal use only. 

Full documentation of the SubSystemInternal class
-------------------------------------------------

.. currentmodule:: pysic.subsystem
.. autoclass:: SubSystemInternal
   :members:
   :undoc-members: