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
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.
No optional velocity components for this thermostat method.
No optional gradient terms for this thermostat method.
save_checkpoint
Save self and all children in hierarchy to cp_path.
No optional velocity components for this thermostat method.
Return velocity after dt, given current velocity and acceleration.
Attributes
dynamics
child_names
Names of attributes with child objects.
- 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