class SimulationLoopFourier(SimulationLoop): """This class acts as the main simulation loop. It owns a propagator that propagates a set of initial values during a time evolution. """ def __init__(self, parameters): """Create a new simulation loop instance for a simulation using the Fourier propagation method. :param parameters: The simulation parameters. :type parameters: A :py:class:`ParameterProvider` instance. """ # Keep a reference to the simulation parameters self.parameters = parameters # The time propagator instance driving the simulation. self.propagator = None # An `IOManager` instance for saving simulation results. self.IOManager = None # Which data do we want to save self._tm = self.parameters.get_timemanager() # Set up serialization of simulation data self.IOManager = IOManager() self.IOManager.create_file() self.IOManager.create_block() # Save the simulation parameters self.IOManager.add_parameters() self.IOManager.save_parameters(parameters) def prepare_simulation(self): r"""Set up a Fourier propagator for the simulation loop. Set the potential and initial values according to the configuration. :raise: :py:class:`ValueError` For invalid or missing input data. """ # The potential instance potential = BlockFactory().create_potential(self.parameters) # Compute the position space grid points grid = BlockFactory().create_grid(self.parameters) # Construct initial values I = Initializer(self.parameters) initialvalues = I.initialize_for_fourier(grid) # Transform the initial values to the canonical basis BT = BasisTransformationWF(potential) BT.set_grid(grid) BT.transform_to_canonical(initialvalues) # Finally create and initialize the propagator instance self.propagator = FourierPropagator(potential, initialvalues, self.parameters) # Write some initial values to disk slots = self._tm.compute_number_saves() self.IOManager.add_grid(self.parameters, blockid="global") self.IOManager.add_fourieroperators(self.parameters) self.IOManager.add_wavefunction(self.parameters, timeslots=slots) self.IOManager.save_grid(grid.get_nodes(flat=True), blockid="global") self.IOManager.save_fourieroperators(self.propagator.get_operators()) self.IOManager.save_wavefunction(initialvalues.get_values(), timestep=0) def run_simulation(self): r"""Run the simulation loop for a number of time steps. """ # The number of time steps we will perform. nsteps = self._tm.compute_number_timesteps() # Run the prepropagate step self.propagator.pre_propagate() # Note: We do not save any data here # Run the simulation for a given number of timesteps for i in xrange(1, nsteps+1): print(" doing timestep "+str(i)) self.propagator.propagate() # Save some simulation data if self._tm.must_save(i): # Run the postpropagate step self.propagator.post_propagate() self.IOManager.save_wavefunction(self.propagator.get_wavefunction().get_values(), timestep=i) # Run the prepropagate step self.propagator.pre_propagate() # Run the postpropagate step self.propagator.post_propagate() # Note: We do not save any data here def end_simulation(self): """Do the necessary cleanup after a simulation. For example request the :py:class:`IOManager` to write the data and close the output files. """ self.IOManager.finalize()