qimpy.dft.geometry.thermostat.NVE

class NVE(*, dynamics, checkpoint_in=(None, ''))

Bases: TreeNode

No thermostat (or barostat), i.e. NVE ensemble.

Parameters:

• dynamics (Dynamics)

• checkpoint_in (CheckpointPath)

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

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.
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)

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