qimpy.dft.geometry.thermostat.Thermostat

class Thermostat(*, dynamics, checkpoint_in=CheckpointPath(checkpoint=None, path=''), nve=None, nose_hoover=None, berendsen=None, langevin=None)

Bases: TreeNode

Select between possible geometry actions.

Parameters

• dynamics (Dynamics) –

• checkpoint_in (CheckpointPath) –

• nve (Union[dict, NVE, None]) –

• nose_hoover (Union[dict, NoseHoover, None]) –

• berendsen (Union[dict, Berendsen, None]) –

• langevin (Union[dict, Langevin, None]) –

__init__(*, dynamics, checkpoint_in=CheckpointPath(checkpoint=None, path=''), nve=None, nose_hoover=None, berendsen=None, langevin=None)

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

Parameters

• nve (Optional[Union[dict, NVE]]) – [Input file] No thermostat (or barostat), i.e. NVE ensemble.

• nose_hoover (Optional[Union[dict, NoseHoover]]) – [Input file] Nose-Hoover thermostat and/or barostat.

• berendsen (Optional[Union[dict, Berendsen]]) – [Input file] Berendsen velocity-rescaling thermostat and/or barostat.

• langevin (Optional[Union[dict, Langevin]]) – [Input file] Langevin stochastic thermostat and/or barostat.

• dynamics (Dynamics) –

• checkpoint_in (CheckpointPath) –

Return type

None

Methods

__init__	Specify one of the supported thermostat methods.
add_child	Construct child object self.`attr_name` of type cls.
add_child_one_of	Invoke add_child on one of several child options in args.
save_checkpoint	Save self and all children in hierarchy to cp_path.

Attributes

method