qimpy.dft.geometry.thermostat.ThermostatMethod
- class ThermostatMethod(*args, **kwargs)
Bases:
Protocol
Class requirements to use as a thermostat method.
- __init__(*args, **kwargs)
Methods
Get optional velocity components used by this thermostat in velocity.
Initialize optional terms in gradient needed by this thermostat to zero.
Set optional velocity components used by this thermostat from velocity.
Return velocity after dt, given current velocity and acceleration.
- get_velocity(velocity)
Get optional velocity components used by this thermostat in velocity.
- Parameters
velocity (Gradient) –
- Return type
None
- initialize_gradient(gradient)
Initialize optional terms in gradient needed by this thermostat to zero.
- Parameters
gradient (Gradient) –
- Return type
None
- set_velocity(velocity)
Set optional velocity components used by this thermostat from velocity.
- 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