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. """ # Compute the position space grid points nodes = self.parameters["f"] * sp.pi * sp.arange(-1, 1, 2.0/self.parameters["ngn"], dtype=np.complexfloating) # The potential instance potential = PF().create_potential(self.parameters) # Check for enough initial values if not self.parameters.has_key("initial_values"): if len(self.parameters["parameters"]) < potential.get_number_components(): raise ValueError("Too few initial states given. Parameters are missing.") if len(self.parameters["coefficients"]) < potential.get_number_components(): raise ValueError("Too few initial states given. Coefficients are missing.") # Calculate the initial values sampled from a hagedorn wave packet d = dict([("ncomponents", 1), ("basis_size", self.parameters["basis_size"]), ("eps", self.parameters["eps"])]) # Initial values given in the "fourier" specific format if self.parameters.has_key("initial_values"): initialvalues = [ np.zeros(nodes.shape, dtype=np.complexfloating) for i in xrange(self.parameters["ncomponents"]) ] for level, params, coeffs in self.parameters["initial_values"]: hwp = HagedornWavepacket(d) hwp.set_parameters(params) for index, value in coeffs: hwp.set_coefficient(0, index, value) iv = hwp.evaluate_at(nodes, component=0, prefactor=True) initialvalues[level] = initialvalues[level] + iv # Initial value read in compatibility mode to the packet algorithms else: # See if we have a list of parameter tuples or just a single 5-tuple # This is for compatibility with the inhomogeneous case. try: # We have a list of parameter tuples this is ok for the loop below len(self.parameters["parameters"][0]) parameters = self.parameters["parameters"] except TypeError: # We have just a single 5-tuple of parameters, we need to replicate for looping parameters = [ self.parameters["parameters"] for i in xrange(self.parameters["ncomponents"]) ] initialvalues = [] for level, item in enumerate(parameters): hwp = HagedornWavepacket(d) hwp.set_parameters(item) # Set the coefficients of the basis functions for index, value in self.parameters["coefficients"][level]: hwp.set_coefficient(0, index, value) iv = hwp.evaluate_at(nodes, component=0, prefactor=True) initialvalues.append(iv) # Project the initial values to the canonical basis initialvalues = potential.project_to_canonical(nodes, initialvalues) # Store the initial values in a WaveFunction object IV = WaveFunction(self.parameters) IV.set_grid(nodes) IV.set_values(initialvalues) # Finally create and initialize the propagator instace self.propagator = FourierPropagator(potential, IV, self.parameters) # Which data do we want to save tm = self.parameters.get_timemanager() slots = tm.compute_number_saves() print(tm) self.IOManager.add_grid(self.parameters, blockid="global") self.IOManager.add_fourieroperators(self.parameters) self.IOManager.add_wavefunction(self.parameters, timeslots=slots) # Write some initial values to disk self.IOManager.save_grid(nodes, blockid="global") self.IOManager.save_fourieroperators(self.propagator.get_operators()) self.IOManager.save_wavefunction(IV.get_values(), timestep=0)