qimpy.dft.geometry.thermostat.Langevin

class Langevin(*, dynamics, checkpoint_in=(None, ''))

Langevin stochastic thermostat and/or barostat.

Parameters:

__init__(*, dynamics, checkpoint_in=(None, ''))

Parameters:

Return type:

None

Methods

`__init__`
`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.
`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.
`variant_name`	Version of children having variants (if any)

extra_acceleration(velocity)

Extra velocity-dependent acceleration due to thermostat.

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