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 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 instace
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=False), blockid="global")
self.IOManager.save_fourieroperators(self.propagator.get_operators())
self.IOManager.save_wavefunction(initialvalues.get_values(),
timestep=0)
