qimpy.dft.geometry.thermostat.Thermostat
- class Thermostat(*, dynamics, checkpoint_in=(None, ''), 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=(None, ''), nve=None, nose_hoover=None, berendsen=None, langevin=None)
Specify one of the supported thermostat methods. Defaults to NVE if none specified.
- Parameters:
nve (dict | NVE | None) – [Input file] No thermostat (or barostat), i.e. NVE ensemble.
nose_hoover (dict | NoseHoover | None) – [Input file] Nose-Hoover thermostat and/or barostat.
berendsen (dict | Berendsen | None) – [Input file] Berendsen velocity-rescaling thermostat and/or barostat.
langevin (dict | Langevin | None) – [Input file] Langevin stochastic thermostat and/or barostat.
dynamics (Dynamics) –
checkpoint_in (CheckpointPath) –
- Return type:
None
Methods
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
child_names
Names of attributes with child objects.