def prepare_simulation(self):
r"""
Set up a Spawning propagator for the simulation loop. Set the
potential and initial values according to the configuration.
:raise ValueError: For invalid or missing input data.
"""
potential = PotentialFactory().create_potential(self.parameters)
N = potential.get_number_components()
# Check for enough initial values
if self.parameters["leading_component"] > N:
raise ValueError("Leading component index out of range.")
if len(self.parameters["parameters"]) < N:
raise ValueError("Too few initial states given. Parameters are missing.")
if len(self.parameters["coefficients"]) < N:
raise ValueError("Too few initial states given. Coefficients are missing.")
# Create a suitable wave packet
packet = HagedornWavepacket(self.parameters)
packet.set_parameters(self.parameters["parameters"][self.parameters["leading_component"]])
packet.set_quadrature(None)
# Set the initial values
for component, data in enumerate(self.parameters["coefficients"]):
for index, value in data:
packet.set_coefficient(component, index, value)
# Project the initial values to the canonical basis
packet.project_to_canonical(potential)
# Finally create and initialize the propagator instace
inner = HagedornPropagator(potential, packet, self.parameters["leading_component"], self.parameters)
self.propagator = SpawnAdiabaticPropagator(inner, potential, packet, self.parameters["leading_component"], self.parameters)
# Write some initial values to disk
slots = self.tm.compute_number_saves()
for packet in self.propagator.get_wavepackets():
bid = self.iom.create_block(groupid=self.gid)
self.iom.add_wavepacket(self.parameters, timeslots=slots, blockid=bid)
self.iom.save_wavepacket_coefficients(packet.get_coefficients(), blockid=bid, timestep=0)
self.iom.save_wavepacket_parameters(packet.get_parameters(), blockid=bid, timestep=0)
