qimpy.dft.geometry.thermostat.Langevin

class Langevin(*, dynamics, checkpoint_in=CheckpointPath(checkpoint=None, path=''))

Bases: TreeNode

Langevin stochastic thermostat and/or barostat.

Parameters

• dynamics (Dynamics) –

• checkpoint_in (CheckpointPath) –

__init__(*, dynamics, checkpoint_in=CheckpointPath(checkpoint=None, path=''))

Parameters

• dynamics (Dynamics) –

• checkpoint_in (CheckpointPath) –

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

extra_acceleration(velocity)

Extra velocity-dependent acceleration due to thermostat.

Parameters

velocity (Gradient) –

Return type

Gradient

get_velocity(velocity)

No optional velocity components for this thermostat method.

Parameters

velocity (Gradient) –

Return type

None

initialize_gradient(gradient)

No optional gradient terms for this thermostat method.

Parameters

gradient (Gradient) –

Return type

None

set_velocity(velocity)

No optional velocity components for this thermostat method.

Parameters

velocity (Gradient) –

Return type

None

step(velocity, acceleration, dt)

Return velocity after dt, given current velocity and acceleration.

Parameters

• velocity (Gradient) –

• acceleration (Gradient) –

• dt (float) –

Return type

Gradient