Thermostat input documentation
==============================

Specify one of the supported thermostat methods.
Defaults to `NVE` if none specified.


Used to initialize class :class:`qimpy.dft.geometry.thermostat.Thermostat`.

YAML template:
--------------

.. parsed-literal::

   :yamlparam:`qimpy.dft.geometry.thermostat.Thermostat:nve`:                 :yamlcomment:`# No thermostat (or barostat), i.e. NVE ensemble:`
                       
   :yamlparam:`qimpy.dft.geometry.thermostat.Thermostat:nose-hoover`:         :yamlcomment:`# Nose-Hoover thermostat and/or barostat:`
     :yamlparam:`qimpy.dft.geometry.thermostat.NoseHoover:chain-length-T`: 3  :yamlcomment:`# Nose-Hoover chain length for thermostat.`
     :yamlparam:`qimpy.dft.geometry.thermostat.NoseHoover:chain-length-P`: 3  :yamlcomment:`# Nose-Hoover chain length for barostat.`
                       
   :yamlparam:`qimpy.dft.geometry.thermostat.Thermostat:berendsen`:           :yamlcomment:`# Berendsen velocity-rescaling thermostat and/or barostat:`
     :yamlparam:`qimpy.dft.geometry.thermostat.Berendsen:B0`: 2.200 GPa      :yamlcomment:`# Characteristic bulk modulus for Berendsen barostat.`
                       
   :yamlparam:`qimpy.dft.geometry.thermostat.Thermostat:langevin`:            :yamlcomment:`# Langevin stochastic thermostat and/or barostat:`
                       

Component classes:
------------------

.. toctree::
    :maxdepth: 1

    NVE <qimpy.dft.geometry.thermostat.NVE>
    NoseHoover <qimpy.dft.geometry.thermostat.NoseHoover>
    Berendsen <qimpy.dft.geometry.thermostat.Berendsen>
    Langevin <qimpy.dft.geometry.thermostat.Langevin>

Parameters:
-----------

nve
+++

*Type:* :doc:`NVE <qimpy.dft.geometry.thermostat.NVE>`, *Default:*  :yamlkey:`null`

No thermostat (or barostat), i.e. NVE ensemble.

nose-hoover
+++++++++++

*Type:* :doc:`NoseHoover <qimpy.dft.geometry.thermostat.NoseHoover>`, *Default:*  :yamlkey:`null`

Nose-Hoover thermostat and/or barostat.

berendsen
+++++++++

*Type:* :doc:`Berendsen <qimpy.dft.geometry.thermostat.Berendsen>`, *Default:*  :yamlkey:`null`

Berendsen velocity-rescaling thermostat and/or barostat.

langevin
++++++++

*Type:* :doc:`Langevin <qimpy.dft.geometry.thermostat.Langevin>`, *Default:*  :yamlkey:`null`

Langevin stochastic thermostat and/or barostat.