qimpy.dft.geometry.thermostat.NoseHoover

class NoseHoover(*, dynamics, chain_length_T=3, chain_length_P=3, checkpoint_in=CheckpointPath(checkpoint=None, path=''))

Nose-Hoover thermostat and/or barostat.

Parameters

__init__(*, dynamics, chain_length_T=3, chain_length_P=3, checkpoint_in=CheckpointPath(checkpoint=None, path=''))

Specify thermostat parameters.

Parameters

chain_length_T (int) – [Input file] Nose-Hoover chain length for thermostat.
chain_length_P (int) – [Input file] Nose-Hoover chain length for barostat.
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`	Get thermostat and optional barostat components within velocity.
`initialize_gradient`	Initialize thermostat and, if needed, barostat terms in gradient.
`save_checkpoint`	Save self and all children in hierarchy to cp_path.
`set_velocity`	Set thermostat and optional barostat components from velocity.
`step`	Return velocity after dt, given current velocity and acceleration.

Attributes

`dynamics`
`chain_length_T`	Nose-Hoover chain length for thermostat
`chain_length_P`	Nose-Hoover chain length for barostat
`thermostat_velocity`	Velocity of extra thermostat DOFs
`barostat_velocity`	Velocity of extra barostat DOFs

extra_acceleration(velocity)

Extra velocity-dependent acceleration due to thermostat/barostat.

get_velocity(velocity)

Get thermostat and optional barostat components within velocity.

initialize_gradient(gradient)

Initialize thermostat and, if needed, barostat terms in gradient.

set_velocity(velocity)

Set thermostat and optional barostat components from velocity.

step(velocity, acceleration, dt)

Return velocity after dt, given current velocity and acceleration.

Parameters

Return type

Gradient