qimpy.dft.geometry.thermostat.Berendsen

class Berendsen(*, dynamics, B0=2.2 GPa, checkpoint_in=(None, ''))

Berendsen velocity-rescaling thermostat and/or barostat.

Parameters:

__init__(*, dynamics, B0=2.2 GPa, checkpoint_in=(None, ''))

Specify thermostat parameters.

Parameters:

B0 (Unit | float) – [Input file] Characteristic bulk modulus for Berendsen barostat. Default value corresponds to water, which should be acceptable for typical liquid simulations, but maybe too small for most solids. Make sure to set correct order of magnitude of B0 in order for pressure to be equilibrated on the expected t_damp_P time scale.
dynamics (Dynamics) –
checkpoint_in (CheckpointPath) –

Return type:

None

Methods

`__init__`	Specify thermostat parameters.
`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.
`extra_acceleration`	Extra velocity-dependent acceleration due to thermostat/barostat.
`get_velocity`	No optional velocity components for this thermostat method.
`initialize_gradient`	No optional gradient terms for this thermostat method.
`save_checkpoint`	Save self and all children in hierarchy to cp_path.
`set_velocity`	No optional velocity components for this thermostat method.
`step`	Return velocity after dt, given current velocity and acceleration.

Attributes

`dynamics`
`child_names`	Names of attributes with child objects.

extra_acceleration(velocity)

Extra velocity-dependent acceleration due to thermostat/barostat.

get_velocity(velocity)

No optional velocity components for this thermostat method.

initialize_gradient(gradient)

No optional gradient terms for this thermostat method.

set_velocity(velocity)

No optional velocity components for this thermostat method.

step(velocity, acceleration, dt)

Return velocity after dt, given current velocity and acceleration.

Parameters:

Return type:

Gradient