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.
"""
# The potential instance
potential = BlockFactory().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 = HagedornPropagatorInhomogeneous(
self.parameters, potential)
# Create suitable wavepackets
for packet_descr in self.parameters["initvals"]:
packet = BlockFactory().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()
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.
"""
# The potential instance
potential = BlockFactory().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 = HagedornPropagatorInhomogeneous(self.parameters, potential)
# Create suitable wavepackets
for packet_descr in self.parameters["initvals"]:
packet = BlockFactory().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()
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.
"""
# The potential instance
potential = BlockFactory().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
# TODO: Clean up this ugly if tree
if self.parameters["propagator"] == "magnus_split":
from WaveBlocksND.MagnusPropagator import MagnusPropagator
self.propagator = MagnusPropagator(self.parameters, potential)
elif self.parameters["propagator"] == "semiclassical":
from WaveBlocksND.SemiclassicalPropagator import SemiclassicalPropagator
self.propagator = SemiclassicalPropagator(self.parameters, potential)
elif self.parameters["propagator"] == "McL42sc":
from WaveBlocksND.McL42scPropagator import McL42scPropagator
self.propagator = McL42scPropagator(self.parameters, potential)
elif self.parameters["propagator"] == "Pre764sc":
from WaveBlocksND.Pre764scPropagator import Pre764scPropagator
self.propagator = Pre764scPropagator(self.parameters, potential)
elif self.parameters["propagator"] == "McL84sc":
from WaveBlocksND.McL84scPropagator import McL84scPropagator
self.propagator = McL84scPropagator(self.parameters, potential)
elif self.parameters["propagator"] == "hagedorn":
from WaveBlocksND.HagedornPropagator import HagedornPropagator
self.propagator = HagedornPropagator(self.parameters, potential)
else:
raise NotImplementedError("Unknown propagator type: " + self.parameters["propagator"])
# Create suitable wavepackets
chi = self.parameters["leading_component"]
for packet_descr in self.parameters["initvals"]:
packet = BlockFactory().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()
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 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.
"""
# The potential instance
potential = BlockFactory().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
# TODO: Clean up this ugly if tree
if self.parameters["propagator"] == "magnus_split":
from WaveBlocksND.MagnusPropagator import MagnusPropagator
self.propagator = MagnusPropagator(self.parameters, potential)
elif self.parameters["propagator"] == "semiclassical":
from WaveBlocksND.SemiclassicalPropagator import SemiclassicalPropagator
self.propagator = SemiclassicalPropagator(self.parameters,
potential)
elif self.parameters["propagator"] == "McL42sc":
from WaveBlocksND.McL42scPropagator import McL42scPropagator
self.propagator = McL42scPropagator(self.parameters, potential)
elif self.parameters["propagator"] == "Pre764sc":
from WaveBlocksND.Pre764scPropagator import Pre764scPropagator
self.propagator = Pre764scPropagator(self.parameters, potential)
elif self.parameters["propagator"] == "McL84sc":
from WaveBlocksND.McL84scPropagator import McL84scPropagator
self.propagator = McL84scPropagator(self.parameters, potential)
elif self.parameters["propagator"] == "hagedorn":
from WaveBlocksND.HagedornPropagator import HagedornPropagator
self.propagator = HagedornPropagator(self.parameters, potential)
else:
raise NotImplementedError("Unknown propagator type: " +
self.parameters["propagator"])
# Create suitable wavepackets
chi = self.parameters["leading_component"]
for packet_descr in self.parameters["initvals"]:
packet = BlockFactory().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()
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)