StaticMonteCarlo

class StaticMonteCarlo(time_step=None, temperature=None, pressure=None)

Create a method for performing a pure Monte Carlo simulation in the Hybrid Monte Carlo framework

Parameters:

• time_step (PhysicalQuantity of type time) – The nominal time step between Monte Carlo events.
  Default: 1 fs

• temperature (PhysicalQuantity of type temperature) – The temperature of the Monte Carlo simulation
  Default: 300 Kelvin

monteCarloStep(configuration, forces, stress, constraints=None)

Placeholder for an empty dynamics step in hybrid Monte Carlo.

Parameters:

• configuration (MoleculeConfiguration | BulkConfiguration | DeviceConfiguration | SurfaceConfiguration) – The configuration on which the Monte Carlo step should be performed.

• forces (PhysicalQuantity of type energy/length) – The atomic forces for the given configuration.

• stress (PhysicalQuantity of type pressure) – The current stress in the unit cell.

• constraints (list of type BaseConstraint | None) – The list of constraints to apply.

monteCarloTimeStep()

Returns:

The nominal time step between Monte Carlo events.

Return type:

PhysicalQuantity of type time

reservoirTemperature()

Returns:

The simulation temperature.

Return type:

PhysicalQuantity of type temperature

Notes

The StaticMonteCarlo class is used in the HybridMonteCarlo() method. There a dynamic method must be given that specifies the time and temperature associated with the dynamics steps. To perform a pure Monte Carlo simulation, which does not use dynamics steps, this class can be given as the method. This skips the dynamics cycle and only performs Monte Carlo cycles. This is useful in cases where the Monte Carlo method alone sufficiently samples the given ensemble and dynamics samples are not needed.