qimpy.dft.geometry.thermostat.ThermostatMethod

class ThermostatMethod(*args, **kwargs)

Bases: Protocol

Class requirements to use as a thermostat method.

__init__(*args, **kwargs)

Methods

__init__

get_velocity

Get optional velocity components used by this thermostat in velocity.

initialize_gradient

Initialize optional terms in gradient needed by this thermostat to zero.

set_velocity

Set optional velocity components used by this thermostat from velocity.

step

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