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from collections import namedtuple
from typing import Callable, List, Union, Optional, Tuple
import numpy as np
from autograd import grad, jacobian
import meep as mp
from . import LDOS, DesignRegion, utils, ObjectiveQuantity
class OptimizationProblem:
"""Top-level class in the MEEP adjoint module.
Intended to be instantiated from user scripts with mandatory constructor
input arguments specifying the data required to define an adjoint-based
optimization.
The class knows how to do one basic thing: Given an input vector
of design variables, compute the objective function value (forward
calculation) and optionally its gradient (adjoint calculation).
This is done by the __call__ method.
"""
def __init__(
self,
simulation: mp.Simulation,
objective_functions: List[Callable],
objective_arguments: List[ObjectiveQuantity],
design_regions: List[DesignRegion],
frequencies: Optional[Union[float, List[float]]] = None,
fcen: Optional[float] = None,
df: Optional[float] = None,
nf: Optional[int] = None,
decay_by: Optional[float] = 1e-11,
decimation_factor: Optional[int] = 0,
minimum_run_time: Optional[float] = 0,
maximum_run_time: Optional[float] = None,
finite_difference_step: Optional[float] = utils.FD_DEFAULT,
step_funcs: list = None,
):
"""
+ **`simulation` [ `Simulation` ]** — The corresponding Meep
`Simulation` object that describes the problem (e.g. sources,
geometry)
+ **`objective_functions` [ `list of ` ]** —
"""
self.step_funcs = step_funcs if step_funcs is not None else []
self.sim = simulation
if isinstance(objective_functions, list):
self.objective_functions = objective_functions
else:
self.objective_functions = [objective_functions]
self.objective_arguments = objective_arguments
self.f_bank = [] # objective function evaluation history
if isinstance(design_regions, list):
self.design_regions = design_regions
else:
self.design_regions = [design_regions]
self.num_design_params = [ni.num_design_params for ni in self.design_regions]
self.num_design_regions = len(self.design_regions)
# TODO typecheck frequency choices
if frequencies is not None:
self.frequencies = frequencies
self.nf = np.array(frequencies).size
elif nf == 1:
self.nf = nf
self.frequencies = [fcen]
else:
fmax = fcen + 0.5 * df
fmin = fcen - 0.5 * df
dfreq = (fmax - fmin) / (nf - 1)
self.frequencies = np.linspace(
fmin,
fmin + dfreq * nf,
num=nf,
endpoint=False,
)
self.nf = nf
if self.nf == 1:
self.fcen_idx = 0
else:
self.fcen_idx = int(
np.argmin(
np.abs(
np.asarray(self.frequencies)
- np.mean(np.asarray(self.frequencies))
)
** 2
)
) # index of center frequency
self.decay_by = decay_by
self.decimation_factor = decimation_factor
self.minimum_run_time = minimum_run_time
self.maximum_run_time = maximum_run_time
self.finite_difference_step = (
finite_difference_step # step size used in Aᵤ computation
)
# store sources for finite difference estimations
self.forward_sources = self.sim.sources
# The optimizer has three allowable states : "INIT", "FWD", and "ADJ".
# INIT - The optimizer is initialized and ready to run a forward simulation
# FWD - The optimizer has already run a forward simulation
# ADJ - The optimizer has already run an adjoint simulation (but not yet calculated the gradient)
self.current_state = "INIT"
self.gradient = []
def __call__(
self,
rho_vector: List[List[float]] = None,
need_value: bool = True,
need_gradient: bool = True,
beta: float = None,
) -> Tuple[List[float], List[float]]:
"""Evaluate value and/or gradient of objective function."""
if rho_vector:
self.update_design(rho_vector=rho_vector, beta=beta)
# Run forward run if requested
if need_value and self.current_state == "INIT":
print("Starting forward run...")
self.forward_run()
# Run adjoint simulation and calculate gradient if requested
if need_gradient:
if self.current_state == "INIT":
# we need to run a forward run before an adjoint run
print("Starting forward run...")
self.forward_run()
print("Starting adjoint run...")
self.adjoint_run()
print("Calculating gradient...")
self.calculate_gradient()
elif self.current_state == "FWD":
print("Starting adjoint run...")
self.adjoint_run()
print("Calculating gradient...")
self.calculate_gradient()
else:
raise ValueError(
f"Incorrect solver state detected: {self.current_state}"
)
return self.f0, self.gradient
def get_fdf_funcs(self) -> Tuple[Callable, Callable]:
"""construct callable functions for objective function value and gradient
Returns
-------
2-tuple (f_func, df_func) of standalone (non-class-method) callables, where
f_func(beta) = objective function value for design variables beta
df_func(beta) = objective function gradient for design variables beta
"""
def _f(x=None):
(fq, _) = self.__call__(rho_vector=x, need_gradient=False)
return fq
def _df(x=None):
(_, df) = self.__call__(need_value=False)
return df
return _f, _df
def prepare_forward_run(self):
# prepare forward run
self.sim.reset_meep()
# add forward sources
self.sim.change_sources(self.forward_sources)
# register user specified monitors
self.forward_monitors = [
m.register_monitors(self.frequencies) for m in self.objective_arguments
]
# register design region
self.forward_design_region_monitors = utils.install_design_region_monitors(
self.sim, self.design_regions, self.frequencies, self.decimation_factor
)
def forward_run(self):
# set up monitors
self.prepare_forward_run()
# Forward run
if any(isinstance(m, LDOS) for m in self.objective_arguments):
self.sim.run(
mp.dft_ldos(self.frequencies),
*self.step_funcs,
until_after_sources=mp.stop_when_dft_decayed(
self.decay_by, self.minimum_run_time, self.maximum_run_time
),
)
else:
self.sim.run(
*self.step_funcs,
until_after_sources=mp.stop_when_dft_decayed(
self.decay_by, self.minimum_run_time, self.maximum_run_time
),
)
# record objective quantities from user specified monitors
self.results_list = [m() for m in self.objective_arguments]
# evaluate objectives
self.f0 = [fi(*self.results_list) for fi in self.objective_functions]
if len(self.f0) == 1:
self.f0 = self.f0[0]
# store objective function evaluation in memory
self.f_bank.append(self.f0)
# update solver's current state
self.current_state = "FWD"
def prepare_adjoint_run(self):
# Compute adjoint sources
self.adjoint_sources = [[] for _ in range(len(self.objective_functions))]
for ar in range(len(self.objective_functions)):
for mi, m in enumerate(self.objective_arguments):
dJ = jacobian(self.objective_functions[ar], mi)(*self.results_list)
# get gradient of objective w.r.t. monitor
if np.any(dJ):
self.adjoint_sources[ar] += m.place_adjoint_source(
dJ
) # place the appropriate adjoint sources
def adjoint_run(self):
# set up adjoint sources and monitors
self.prepare_adjoint_run()
# flip the m number
if utils._check_if_cylindrical(self.sim):
self.sim.change_m(-self.sim.m)
# flip the k point
if self.sim.k_point:
self.sim.change_k_point(-1 * self.sim.k_point)
self.adjoint_design_region_monitors = []
for ar in range(len(self.objective_functions)):
# Reset the fields
self.sim.restart_fields()
self.sim.clear_dft_monitors()
# Update the sources
self.sim.change_sources(self.adjoint_sources[ar])
# register design dft fields
self.adjoint_design_region_monitors.append(
utils.install_design_region_monitors(
self.sim,
self.design_regions,
self.frequencies,
self.decimation_factor,
)
)
self.sim._evaluate_dft_objects()
# Adjoint run
self.sim.run(
*self.step_funcs,
until_after_sources=mp.stop_when_dft_decayed(
self.decay_by, self.minimum_run_time, self.maximum_run_time
),
)
# reset the m number
if utils._check_if_cylindrical(self.sim):
self.sim.change_m(-self.sim.m)
# reset the k point
if self.sim.k_point:
self.sim.change_k_point(-1 * self.sim.k_point)
# update optimizer's state
self.current_state = "ADJ"
def calculate_gradient(self):
# Iterate through all design regions and calculate gradient
self.gradient = [
[
dr.get_gradient(
self.sim,
self.adjoint_design_region_monitors[ar][dri],
self.forward_design_region_monitors[dri],
self.frequencies,
self.finite_difference_step,
)
for dri, dr in enumerate(self.design_regions)
]
for ar in range(len(self.objective_functions))
]
for dri in range(self.num_design_regions):
for i in range(3):
# note that dft_fields::remove calls delete on its chunks, and the
# destructor ~dft_chunk automatically removes it from the fields object
self.forward_design_region_monitors[dri][i].remove()
# Cleanup list of lists
if len(self.gradient) == 1:
self.gradient = self.gradient[0] # only one objective function
if len(self.gradient) == 1:
self.gradient = self.gradient[
0
] # only one objective function and one design region
elif len(self.gradient[0]) == 1:
self.gradient = [
g[0] for g in self.gradient
] # multiple objective functions bu one design region
# Return optimizer's state to initialization
self.current_state = "INIT"
def calculate_fd_gradient(
self,
num_gradients: int = 1,
db: float = 1e-4,
design_variables_idx: int = 0,
filter: Callable = None,
) -> List[float]:
"""
Estimate central difference gradients.
Parameters
----------
num_gradients ... : scalar
number of gradients to estimate. Randomly sampled from parameters.
db ... : scalar
finite difference step size
design_variables_idx ... : scalar
which design region to pull design variables from
Returns
-----------
fd_gradient ... : lists
[number of objective functions][number of gradients]
"""
if filter is None:
filter = lambda x: x
if num_gradients < self.num_design_params[design_variables_idx]:
# randomly choose indices to loop estimate
fd_gradient_idx = np.random.choice(
self.num_design_params[design_variables_idx],
num_gradients,
replace=False,
)
elif num_gradients == self.num_design_params[design_variables_idx]:
fd_gradient_idx = range(self.num_design_params[design_variables_idx])
else:
raise ValueError(
"The requested number of gradients must be less than or equal to the total number of design parameters."
)
assert db < 0.2, "The step size of finite difference is too large."
# cleanup simulation object
self.sim.reset_meep()
self.sim.change_sources(self.forward_sources)
# preallocate result vector
fd_gradient = []
for k in fd_gradient_idx:
b0 = np.ones((self.num_design_params[design_variables_idx],))
b0[:] = self.design_regions[design_variables_idx].design_parameters.weights
# -------------------------------------------- #
# left function evaluation
# -------------------------------------------- #
self.sim.reset_meep()
# assign new design vector
in_interior = True # b0[k] is not too close to the boundaries 0 and 1
if b0[k] < db or b0[k] + db > 1:
in_interior = False # b0[k] is too close to 0 or 1
if b0[k] >= db:
b0[k] -= db
self.design_regions[design_variables_idx].update_design_parameters(b0)
# initialize design monitors
self.forward_monitors = [
m.register_monitors(self.frequencies) for m in self.objective_arguments
]
if any(isinstance(m, LDOS) for m in self.objective_arguments):
self.sim.run(
mp.dft_ldos(self.frequencies),
*self.step_funcs,
until_after_sources=mp.stop_when_energy_decayed(
dt=1, decay_by=1e-11
),
)
else:
self.sim.run(
*self.step_funcs,
until_after_sources=mp.stop_when_dft_decayed(
self.decay_by, self.minimum_run_time, self.maximum_run_time
),
)
# record final objective function value
results_list = [m() for m in self.objective_arguments]
fm = [fi(*results_list) for fi in self.objective_functions]
# -------------------------------------------- #
# right function evaluation
# -------------------------------------------- #
self.sim.reset_meep()
# assign new design vector
b0[k] += 2 * db if in_interior else db
self.design_regions[design_variables_idx].update_design_parameters(b0)
# initialize design monitors
self.forward_monitors = [
m.register_monitors(self.frequencies) for m in self.objective_arguments
]
# add monitor used to track dft convergence
if any(isinstance(m, LDOS) for m in self.objective_arguments):
self.sim.run(
mp.dft_ldos(self.frequencies),
*self.step_funcs,
until_after_sources=mp.stop_when_energy_decayed(
dt=1, decay_by=1e-11
),
)
else:
self.sim.run(
*self.step_funcs,
until_after_sources=mp.stop_when_dft_decayed(
self.decay_by, self.minimum_run_time, self.maximum_run_time
),
)
# record final objective function value
results_list = [m() for m in self.objective_arguments]
fp = [fi(*results_list) for fi in self.objective_functions]
# -------------------------------------------- #
# estimate derivative
# -------------------------------------------- #
fd_gradient.append(
[
np.squeeze((fp[fi] - fm[fi]) / db / (2 if in_interior else 1))
for fi in range(len(self.objective_functions))
]
)
# Cleanup singleton dimensions
if len(fd_gradient) == 1:
fd_gradient = fd_gradient[0]
return fd_gradient, fd_gradient_idx
def update_design(self, rho_vector: List[float], beta: float = None) -> None:
"""Update the design permittivity function.
rho_vector ....... a list of numpy arrays that maps to each design region
"""
for bi, b in enumerate(self.design_regions):
if np.array(rho_vector[bi]).ndim > 1:
raise ValueError(
"Each vector of design variables must contain only one dimension."
)
b.update_design_parameters(rho_vector[bi])
if beta:
b.update_beta(beta)
self.sim.reset_meep()
self.current_state = "INIT"
def get_objective_arguments(self) -> List[float]:
"""Return list of evaluated objective arguments."""
return [m.get_evaluation() for m in self.objective_arguments]
def plot2D(self, init_opt=False, **kwargs) -> None:
"""Produce a graphical visualization of the geometry and/or fields,
as appropriately autodetermined based on the current state of
progress.
"""
if init_opt:
self.prepare_forward_run()
self.sim.plot2D(**kwargs)
def atleast_3d(*arys):
from numpy import array, asanyarray, newaxis
"""
Modified version of numpy's `atleast_3d`
Keeps one dimensional array data in first dimension, as
opposed to moving it to the second dimension as numpy's
version does. Keeps the meep dimensionality convention.
View inputs as arrays with at least three dimensions.
Parameters
----------
arys1, arys2, ... : array_like
One or more array-like sequences. Non-array inputs are converted to
arrays. Arrays that already have three or more dimensions are
preserved.
Returns
-------
res1, res2, ... : ndarray
An array, or list of arrays, each with ``a.ndim >= 3``. Copies are
avoided where possible, and views with three or more dimensions are
returned. For example, a 1-D array of shape ``(N,)`` becomes a view
of shape ``(N, 1, 1)``, and a 2-D array of shape ``(M, N)`` becomes a
view of shape ``(M, N, 1)``.
"""
res = []
for ary in arys:
ary = asanyarray(ary)
if ary.ndim == 0:
result = ary.reshape(1, 1, 1)
elif ary.ndim == 1:
result = ary[:, newaxis, newaxis]
elif ary.ndim == 2:
result = ary[:, :, newaxis]
else:
result = ary
res.append(result)
return res[0] if len(res) == 1 else res
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