def prepare_simulation(self): r"""Set up a Hagedorn 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. """ BF = BlockFactory() # The potential instance potential = BF.create_potential(self.parameters) # Project the initial values to the canonical basis BT = BasisTransformationHAWP(potential) # Finally create and initialize the propagator instance # TODO: Attach the "leading_component to the hawp as codata self.propagator = BF.create_propagator(self.parameters, potential) # Create suitable wavepackets for packet_descr in self.parameters["initvals"]: packet = BF.create_wavepacket(packet_descr) # Transform to canonical basis BT.set_matrix_builder(packet.get_innerproduct()) BT.transform_to_canonical(packet) # And hand over self.propagator.add_wavepacket((packet, )) # Add storage for each packet npackets = len(self.parameters["initvals"]) slots = self._tm.compute_number_events() key = ("q", "p", "Q", "P", "S", "adQ") for i in range(npackets): bid = self.IOManager.create_block( dt=self.parameters.get("dt", 0.0)) self.IOManager.add_inhomogwavepacket(self.parameters, timeslots=slots, blockid=bid, key=key) # Write some initial values to disk for packet in self.propagator.get_wavepackets(): self.IOManager.save_inhomogwavepacket_description( packet.get_description()) if self._tm.is_event(0): for packet in self.propagator.get_wavepackets(): # Pi self.IOManager.save_inhomogwavepacket_parameters( packet.get_parameters(key=key), timestep=0, key=key) # Basis shapes for shape in packet.get_basis_shapes(): self.IOManager.save_inhomogwavepacket_basisshapes(shape) # Coefficients self.IOManager.save_inhomogwavepacket_coefficients( packet.get_coefficients(), packet.get_basis_shapes(), timestep=0)
def prepare_simulation(self): r"""Set up a Hagedorn 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. """ BF = BlockFactory() # The potential instance potential = BF.create_potential(self.parameters) # Project the initial values to the canonical basis BT = BasisTransformationHAWP(potential) # Finally create and initialize the propagator instance # TODO: Attach the "leading_component to the hawp as codata self.propagator = BF.create_propagator(self.parameters, potential) # Create suitable wavepackets chi = self.parameters["leading_component"] for packet_descr in self.parameters["initvals"]: packet = BF.create_wavepacket(packet_descr) # Transform to canonical basis BT.set_matrix_builder(packet.get_innerproduct()) BT.transform_to_canonical(packet) # And hand over self.propagator.add_wavepacket((packet, chi)) # Add storage for each packet npackets = len(self.parameters["initvals"]) slots = self._tm.compute_number_events() key = ("q", "p", "Q", "P", "S", "adQ") for i in range(npackets): bid = self.IOManager.create_block(dt=self.parameters.get("dt", 0.0)) self.IOManager.add_wavepacket(self.parameters, timeslots=slots, blockid=bid, key=key) # Write some initial values to disk for packet in self.propagator.get_wavepackets(): self.IOManager.save_wavepacket_description(packet.get_description()) if self._tm.is_event(0): for packet in self.propagator.get_wavepackets(): # Pi self.IOManager.save_wavepacket_parameters(packet.get_parameters(key=key), timestep=0, key=key) # Basis shapes for shape in packet.get_basis_shapes(): self.IOManager.save_wavepacket_basisshapes(shape) # Coefficients self.IOManager.save_wavepacket_coefficients(packet.get_coefficients(), packet.get_basis_shapes(), timestep=0)
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. """ BF = BlockFactory() # The potential instance potential = BF.create_potential(self.parameters) # Compute the position space grid points grid = BF.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 = BF.create_propagator(self.parameters, potential, initialvalues) # Write some initial values to disk slots = self._tm.compute_number_events() 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()) if self._tm.is_event(0): self.IOManager.save_wavefunction(initialvalues.get_values(), timestep=0)
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. """ BF = BlockFactory() # The potential instance potential = BF.create_potential(self.parameters) # Compute the position space grid points grid = BF.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 = BF.create_propagator(self.parameters, potential, initialvalues) # Write some initial values to disk slots = self._tm.compute_number_events() 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()) if self._tm.is_event(0): self.IOManager.save_wavefunction(initialvalues.get_values(), timestep=0)