"""Fit PoleResidue Dispersion models to optical NK data"""
from __future__ import annotations
from typing import Tuple, Optional
import numpy as np
from rich.progress import Progress
from pydantic.v1 import Field, validator, PositiveInt, NonNegativeFloat, PositiveFloat
import scipy
from .fit import DispersionFitter
from ...log import log, get_logging_console
from ...components.base import Tidy3dBaseModel, cached_property, skip_if_fields_missing
from ...components.medium import PoleResidue, LOSS_CHECK_MIN, LOSS_CHECK_MAX, LOSS_CHECK_NUM
from ...components.types import ArrayFloat1D, ArrayComplex1D, ArrayFloat2D, ArrayComplex2D
from ...exceptions import ValidationError
# numerical tolerance for pole relocation for fast fitter
TOL = 1e-8
# numerical cutoff for passivity testing
CUTOFF = np.finfo(np.float32).eps
# parameters for passivity optimization
PASSIVITY_NUM_ITERS_DEFAULT = 50
SLSQP_CONSTRAINT_SCALE_DEFAULT = 1e35
# min value of the rms for default weights calculated based on Re[eps], Im[eps]
RMS_MIN = 0.1
DEFAULT_MAX_POLES = 5
DEFAULT_NUM_ITERS = 20
DEFAULT_TOLERANCE_RMS = 1e-5
# this avoids divide by zero errors with lossless poles
SCALE_FACTOR = 1.01
[docs]
class AdvancedFastFitterParam(Tidy3dBaseModel):
"""Advanced fast fitter parameters."""
loss_bounds: Tuple[float, float] = Field(
(0, np.inf),
title="Loss bounds",
description="Bounds (lower, upper) on Im[eps]. Default corresponds to only passivity. "
"A lower bound of 0 or greater ensures passivity. To fit a gain medium without "
"additional constraints, use ``loss_bounds=(-np.inf, np.inf)``. "
"Increasing the lower bound could help with simulation stability. "
"A finite upper bound may be helpful when fitting lossless materials. "
"In this case, consider also increasing the weight for fitting the imaginary part.",
)
weights: Tuple[NonNegativeFloat, NonNegativeFloat] = Field(
None,
title="Weights",
description="Weights (real, imag) in objective function for fitting. The weights "
"are applied to the real and imaginary parts of the permittivity epsilon. The weights "
"will be rescaled together so they average to 1. If ``None``, the weights are calculated "
"according to the typical value of the real and imaginary part, so that the relative error "
"in the real and imaginary part of the fit should be comparable. "
"More precisely, the RMS value ``rms`` of the real and imaginary parts are "
"calculated, and the default weights are 1 / max(``rms``, ``RMS_MIN``). "
"Changing this can be helpful if fitting either the real or imaginary part is "
"more important than the other.",
)
show_progress: bool = Field(
True,
title="Show progress bar",
description="Whether to show progress bar during fitter run.",
)
show_unweighted_rms: bool = Field(
False,
title="Show unweighted RMS",
description="Whether to show unweighted RMS error in addition to the default weighted "
'RMS error. Requires ``td.config.logging_level = "INFO"``.',
)
relaxed: Optional[bool] = Field(
None,
title="Relaxed",
description="Whether to use relaxed fitting algorithm, which "
"has better pole relocation properties. If ``None``, will try both original and relaxed "
"algorithms.",
)
smooth: Optional[bool] = Field(
None,
title="Smooth",
description="Whether to use real starting poles, which can help when fitting smooth data. "
"If ``None``, will try both real and complex starting poles.",
)
logspacing: Optional[bool] = Field(
None,
title="Log spacing",
description="Whether to space the poles logarithmically. "
"If ``None``, will try both log and linear spacing.",
)
# more technical parameters
num_iters: PositiveInt = Field(
DEFAULT_NUM_ITERS,
title="Number of iterations",
description="Number of iterations of the fitting algorithm. Make this smaller to "
"speed up fitter, or make it larger to try to improve fit.",
)
passivity_num_iters: PositiveInt = Field(
PASSIVITY_NUM_ITERS_DEFAULT,
title="Number of loss bounds enforcement iterations",
description="Number of loss bounds enforcement iterations of the fitting algorithm. "
"Make this smaller to speed up fitter. There will be a warning if this value "
"is too small. To fit a gain medium, use the ``loss_bounds`` parameter instead.",
)
slsqp_constraint_scale: PositiveFloat = Field(
SLSQP_CONSTRAINT_SCALE_DEFAULT,
title="Scale factor for SLSQP",
description="Passivity constraint is weighted relative to fit quality by this factor, "
"before running passivity optimization using the SLSQP algorithm. "
"There will be a warning if this value is too small.",
)
@validator("loss_bounds", always=True)
def _max_loss_geq_min_loss(cls, val):
"""Must have max_loss >= min_loss."""
if val[0] > val[1]:
raise ValidationError(
"The loss lower bound cannot be larger than the loss upper bound."
)
return val
@validator("weights", always=True)
def _weights_average_to_one(cls, val):
"""Weights must average to one."""
if val is None:
return None
avg = (val[0] + val[1]) / 2
new_val = (val[0] / avg, val[1] / avg)
return new_val
class FastFitterData(AdvancedFastFitterParam):
"""Data class for internal use while running fitter."""
omega: ArrayComplex1D = Field(
..., title="Angular frequencies in eV", description="Angular frequencies in eV"
)
eps: ArrayComplex1D = Field(..., title="Permittivity", description="Permittivity to fit")
optimize_eps_inf: bool = Field(
None, title="Optimize eps_inf", description="Whether to optimize ``eps_inf``."
)
num_poles: PositiveInt = Field(None, title="Number of poles", description="Number of poles")
eps_inf: float = Field(
None,
title="eps_inf",
description="Value of ``eps_inf``.",
)
poles: Optional[ArrayComplex1D] = Field(
None, title="Pole frequencies in eV", description="Pole frequencies in eV"
)
residues: Optional[ArrayComplex1D] = Field(
None, title="Residues in eV", description="Residues in eV"
)
passivity_optimized: Optional[bool] = Field(
False,
title="Passivity optimized",
description="Whether the fit was optimized to enforce passivity. If None, "
"then passivity optimization did not terminate; "
"consider increasing ``AdvancedFastFitterParam.passivity_num_iters``.",
)
passivity_num_iters_too_small: bool = Field(
False,
title="Passivity num iters too small",
description="If this is True, consider increasing "
"``AdvancedFastFitterParam.passivity_num_iters``.",
)
slsqp_constraint_scale_too_small: bool = Field(
False,
title="SLSQP constraint scale too small",
description="The constraint is rescaled by ``slsqp_constraint_scale`` before "
"running passivity optimization using the SLSQP algorithm. If this is ``True``, "
"consider increasing ``AdvancedFastFitterParam.slsqp_constraint_scale``.",
)
@validator("eps_inf", always=True)
@skip_if_fields_missing(["optimize_eps_inf"])
def _eps_inf_geq_one(cls, val, values):
"""Must have eps_inf >= 1 unless it is being optimized.
In the latter case, it will be made >= 1 later."""
if values["optimize_eps_inf"] is False and val < 1:
raise ValidationError("The value of 'eps_inf' must be at least 1.")
return val
@validator("poles", always=True)
@skip_if_fields_missing(["logspacing", "smooth", "num_poles", "omega", "num_poles"])
def _generate_initial_poles(cls, val, values):
"""Generate initial poles."""
if val is not None:
return val
if (
values.get("logspacing") is None
or values.get("smooth") is None
or values.get("num_poles") is None
):
return None
omega = values["omega"]
num_poles = values["num_poles"]
if values["logspacing"]:
pole_range = np.logspace(
np.log10(min(omega) / SCALE_FACTOR), np.log10(max(omega) * SCALE_FACTOR), num_poles
)
else:
pole_range = np.linspace(
min(omega) / SCALE_FACTOR, max(omega) * SCALE_FACTOR, num_poles
)
if values["smooth"]:
poles = -pole_range
else:
poles = -pole_range / 100 + 1j * pole_range
return poles
@validator("residues", always=True)
@skip_if_fields_missing(["poles"])
def _generate_initial_residues(cls, val, values):
"""Generate initial residues."""
if val is not None:
return val
poles = values.get("poles")
if poles is None:
return None
return np.zeros(len(poles))
@classmethod
def initialize(
cls,
omega: ArrayFloat1D,
eps: ArrayComplex1D,
eps_inf: float,
advanced_param: AdvancedFastFitterParam,
) -> FastFitterData:
"""Construct :class:`.FastFitterData` from :class:`.AdvancedFastFitterParam`."""
weights = advanced_param.weights or cls.get_default_weights(eps)
optimize_eps_inf = None if eps_inf is None else False
data = FastFitterData(
num_iters=advanced_param.num_iters,
passivity_num_iters=advanced_param.passivity_num_iters,
slsqp_constraint_scale=advanced_param.slsqp_constraint_scale,
loss_bounds=advanced_param.loss_bounds,
weights=weights,
show_progress=advanced_param.show_progress,
show_unweighted_rms=advanced_param.show_unweighted_rms,
relaxed=advanced_param.relaxed,
smooth=advanced_param.smooth,
logspacing=advanced_param.logspacing,
omega=omega,
eps=eps,
optimize_eps_inf=optimize_eps_inf,
eps_inf=eps_inf or 1,
)
return data
@cached_property
def real_poles(self) -> ArrayFloat1D:
"""The real poles."""
return self.poles[np.isreal(self.poles)]
@cached_property
def complex_poles(self) -> ArrayFloat1D:
"""The complex poles."""
return self.poles[np.iscomplex(self.poles)]
@classmethod
def get_default_weights(cls, eps: ArrayComplex1D) -> Tuple[float, float]:
"""Default weights based on real and imaginary part of eps."""
rms = np.array([np.sqrt(np.mean(x**2)) for x in (np.real(eps), np.imag(eps))])
rms = np.maximum(RMS_MIN, rms)
weights = [1 / val for val in rms]
average = (weights[0] + weights[1]) / 2
weights = [val / average for val in weights]
return tuple(weights)
@cached_property
def pole_residue(self) -> PoleResidue:
"""Corresponding :class:`.PoleResidue` model."""
if self.eps_inf is None or self.poles is None:
return None
return PoleResidue(
eps_inf=self.eps_inf,
poles=list(
zip(
PoleResidue.eV_to_angular_freq(self.poles),
PoleResidue.eV_to_angular_freq(self.residues),
)
),
)
def evaluate(self, omega: float) -> complex:
"""Evaluate model at omega in eV."""
eps = self.eps_inf
for pole, res in zip(self.poles, self.residues):
eps += -res / (1j * omega + pole) - np.conj(res) / (1j * omega + np.conj(pole))
return eps
@cached_property
def values(self) -> ArrayComplex1D:
"""Evaluate model at sample frequencies."""
return self.evaluate(self.omega)
@cached_property
def loss_in_bounds_violations(self) -> ArrayFloat1D:
"""Return list of frequencies where model violates loss bounds."""
extrema_list = PoleResidue.imag_ep_extrema(zip(self.poles, self.residues))
# let's check a big range in addition to the imag_extrema
range_omega = np.logspace(LOSS_CHECK_MIN, LOSS_CHECK_MAX, LOSS_CHECK_NUM)
omega = np.concatenate((range_omega, extrema_list))
loss = self.evaluate(omega).imag
bmin, bmax = self.loss_bounds
violation_inds = np.where((loss < bmin) | (loss > bmax))
return omega[violation_inds]
@cached_property
def loss_in_bounds(self) -> bool:
"""Whether model satisfies loss bounds."""
return len(self.loss_in_bounds_violations) == 0
@cached_property
def sellmeier_passivity(self) -> bool:
"""Check passivity in the case of marginally stable poles, if loss_bounds[0] >= 0."""
if self.loss_bounds[0] < 0:
return True
for pole, res in zip(self.poles, self.residues):
if np.real(pole) == 0:
if np.imag(pole) * np.imag(res) > 0:
return False
return True
@cached_property
def rms_error(self) -> float:
"""RMS error."""
if self.eps_inf is None or self.residues is None:
return np.inf
diff = self.values - self.eps
square = (self.weights[0] * np.real(diff)) ** 2 + (self.weights[1] * np.imag(diff)) ** 2
return np.sqrt(np.sum(square) / len(self.eps))
@cached_property
def unweighted_rms_error(self) -> float:
"""RMS error."""
if self.eps_inf is None or self.residues is None:
return np.inf
diff = self.values - self.eps
square = (np.real(diff)) ** 2 + (np.imag(diff)) ** 2
return np.sqrt(np.sum(square) / len(self.eps))
def pole_matrix_omega(self, omega: ArrayFloat1D) -> ArrayComplex2D:
"""A matrix used in the fitting algorithms containing the pole information."""
size = len(self.real_poles) + 2 * len(self.complex_poles)
pole_matrix = np.zeros((len(omega), size), dtype=complex)
for i, pole in enumerate(self.real_poles):
pole_matrix[:, i] = 1 / (1j * omega + pole) + 1 / (1j * omega + np.conj(pole))
offset = len(self.real_poles)
for i, pole in enumerate(self.complex_poles):
pole_matrix[:, offset + 2 * i] = 1 / (1j * omega + pole) + 1 / (
1j * omega + np.conj(pole)
)
pole_matrix[:, offset + 2 * i + 1] = 1j / (1j * omega + pole) - 1j / (
1j * omega + np.conj(pole)
)
return pole_matrix
@cached_property
def pole_matrix(self) -> ArrayComplex2D:
"""A matrix used in the fitting algorithms containing the pole information."""
return self.pole_matrix_omega(self.omega)
def real_weighted_matrix(self, matrix: ArrayComplex2D) -> ArrayFloat2D:
"""Turn a complex matrix into a weighted real matrix."""
return np.concatenate(
(self.weights[0] * np.real(matrix), self.weights[1] * np.imag(matrix))
)
def iterate_poles(self) -> FastFitterData:
"""Perform a single iteration of the pole-updating procedure."""
def compute_zeros(residues: ArrayComplex1D, d_tilde: float) -> ArrayComplex1D:
"""Compute the zeros from the residues."""
size = len(self.real_poles) + 2 * len(self.complex_poles)
a_matrix = np.zeros((size, size))
b_vector = np.zeros(size)
c_vector = np.zeros(size)
for i, pole in enumerate(self.real_poles):
a_matrix[i, i] = np.real(pole)
b_vector[i] = 1
c_vector[i] = np.real(residues[i])
for i, pole in enumerate(self.complex_poles):
offset = len(self.real_poles)
a_matrix[
offset + 2 * i : offset + 2 * i + 2, offset + 2 * i : offset + 2 * i + 2
] = [[np.real(pole), np.imag(pole)], [-np.imag(pole), np.real(pole)]]
b_vector[offset + 2 * i : offset + 2 * i + 2] = [2, 0]
c_vector[offset + 2 * i : offset + 2 * i + 2] = [
np.real(residues[i]),
np.imag(residues[i]),
]
zeros, _ = np.linalg.eig(a_matrix + np.outer(b_vector, c_vector) / d_tilde)
return zeros.astype(complex)
d_tilde = None if self.relaxed else 1
for _ in range(2 if self.relaxed else 1):
# build the matrices
if self.optimize_eps_inf:
poly_len = 1
b_vector = np.zeros(len(self.eps), dtype=complex)
else:
poly_len = 0
# fixed eps_inf enters into b_vector
b_vector = -self.eps_inf * np.ones(len(self.eps), dtype=complex)
a_matrix = np.hstack(
(
self.pole_matrix,
np.ones((len(self.omega), poly_len)),
-self.eps[:, None] * self.pole_matrix,
)
)
if d_tilde is None:
nontriviality_weight = np.sqrt(np.sum(np.abs(self.eps) ** 2)) / len(self.omega)
nontriviality_matrix = np.real(np.sum(self.pole_matrix, axis=0))
nontriviality_matrix = np.concatenate(
(
np.zeros(len(nontriviality_matrix)),
np.zeros(poly_len),
nontriviality_matrix,
[len(self.omega)],
)
)
nontriviality_matrix *= nontriviality_weight
a_matrix = np.hstack((a_matrix, -self.eps[:, None]))
else:
b_vector += d_tilde * self.eps
a_matrix_real = self.real_weighted_matrix(a_matrix)
b_vector_real = self.real_weighted_matrix(b_vector)
if d_tilde is None:
a_matrix_real = np.vstack((a_matrix_real, nontriviality_matrix))
b_vector_real = np.concatenate(
(b_vector_real, [nontriviality_weight * len(self.omega)])
)
# solve the least squares problem
x_vector = scipy.optimize.lsq_linear(a_matrix_real, b_vector_real).x
# unpack the solution
residues = np.zeros(len(self.poles), dtype=complex)
size = len(self.real_poles) + 2 * len(self.complex_poles)
offset0 = size + poly_len
for i in range(len(self.real_poles)):
residues[i] = x_vector[offset0 + i]
offset = len(self.real_poles)
for i in range(len(self.complex_poles)):
residues[offset + i] = (
x_vector[offset0 + offset + 2 * i] + 1j * x_vector[offset0 + offset + 2 * i + 1]
)
if d_tilde is None:
d_tilde = x_vector[-1]
if abs(d_tilde) > TOL:
break
d_tilde = TOL if d_tilde == 0 else TOL * np.sign(d_tilde)
new_poles = compute_zeros(residues, d_tilde)
# only keep one in each conjugate pair
new_poles = new_poles[np.imag(new_poles) <= 0]
# impose stability, negative real part
new_poles[np.real(new_poles) > 0] = -1j * np.conj(1j * new_poles[np.real(new_poles) > 0])
# impose minimum decay rate
return self.updated_copy(poles=new_poles)
def fit_residues(self) -> FastFitterData:
"""Fit residues."""
# build the matrices
if self.optimize_eps_inf:
poly_len = 1
b_vector = self.eps
else:
poly_len = 0
b_vector = self.eps - self.eps_inf * np.ones(len(self.eps))
a_matrix = np.hstack((self.pole_matrix, np.ones((len(self.omega), poly_len))))
a_matrix_real = self.real_weighted_matrix(a_matrix)
b_vector_real = self.real_weighted_matrix(b_vector)
# solve the least squares problem
bounds = (-np.inf * np.ones(a_matrix.shape[1]), np.inf * np.ones(a_matrix.shape[1]))
bounds[0][-1] = 1 # eps_inf >= 1
x_vector = scipy.optimize.lsq_linear(a_matrix_real, b_vector_real).x
# unpack the solution
residues = np.zeros(len(self.poles), dtype=complex)
for i in range(len(self.real_poles)):
residues[i] = x_vector[i]
offset = len(self.real_poles)
for i in range(len(self.complex_poles)):
residues[offset + i] = x_vector[offset + 2 * i] + 1j * x_vector[offset + 2 * i + 1]
if self.optimize_eps_inf:
return self.updated_copy(residues=-residues, eps_inf=x_vector[-1])
return self.updated_copy(residues=-residues)
def iterate_fit(self) -> FastFitterData:
"""Perform a single fit to the data and return optimization result.
Returns
-------
:class:`.FastFitterData`
Result of single fit.
"""
model = self.iterate_poles()
model = model.fit_residues()
return model
def iterate_passivity(self, passivity_omega: ArrayFloat1D) -> Tuple[FastFitterData, int]:
"""Iterate passivity enforcement algorithm."""
size = len(self.real_poles) + 2 * len(self.complex_poles)
constraint_matrix = np.imag(self.pole_matrix_omega(passivity_omega))
c_vector = np.imag(self.evaluate(passivity_omega))
if self.loss_bounds[1] != np.inf:
constraint_matrix = np.concatenate((constraint_matrix, -constraint_matrix))
c_vector = np.concatenate(
(c_vector - self.loss_bounds[0], self.loss_bounds[1] - c_vector)
)
a_matrix_real = self.real_weighted_matrix(self.pole_matrix)
b_vector_real = self.real_weighted_matrix(self.values - self.eps)
h_matrix = a_matrix_real.T @ a_matrix_real
f_vector = a_matrix_real.T @ b_vector_real
def loss(dx):
return dx.T @ h_matrix @ dx / 2 - f_vector.T @ dx
def jac(dx):
return dx.T @ h_matrix - f_vector.T
cons = {
"type": "ineq",
"fun": lambda dx: (c_vector - constraint_matrix @ dx) * self.slsqp_constraint_scale,
"jac": lambda dx: -constraint_matrix * self.slsqp_constraint_scale,
}
opt = {"disp": False}
x0 = np.zeros(size)
err = np.amin(c_vector - constraint_matrix @ x0)
result = scipy.optimize.minimize(
loss, x0=x0, jac=jac, constraints=cons, method="SLSQP", options=opt
)
x_vector = result.x
err = np.amin(c_vector - constraint_matrix @ x_vector)
model = self
if result.status == 0 and err < 0:
model = self.updated_copy(slsqp_constraint_scale_too_small=True)
residues = np.zeros(len(self.poles), dtype=complex)
for i in range(len(self.real_poles)):
residues[i] = x_vector[i]
offset = len(self.real_poles)
for i in range(len(self.complex_poles)):
residues[offset + i] = x_vector[offset + 2 * i] + 1j * x_vector[offset + 2 * i + 1]
return model.updated_copy(residues=np.array(self.residues) + residues), result.status
def enforce_passivity(
self,
) -> FastFitterData:
"""Try to enforce loss bounds."""
if self.loss_in_bounds:
return self
model = self.updated_copy(passivity_optimized=True)
violations = model.loss_in_bounds_violations
range_omega = np.logspace(LOSS_CHECK_MIN, LOSS_CHECK_MAX, LOSS_CHECK_NUM)
violations = np.unique(np.concatenate((violations, range_omega)))
# only need one iteration since poles are fixed
for _ in range(self.passivity_num_iters):
model, status = model.iterate_passivity(violations)
if model.loss_in_bounds or status != 0:
return model
new_violations = model.loss_in_bounds_violations
violations = np.unique(np.concatenate((violations, new_violations)))
model = model.updated_copy(passivity_num_iters_too_small=True)
return model
[docs]
class FastDispersionFitter(DispersionFitter):
"""Tool for fitting refractive index data to get a
dispersive medium described by :class:`.PoleResidue` model."""
def _fit_fixed_parameters(
self, num_poles_range: Tuple[PositiveInt, PositiveInt], model: FastFitterData
) -> FastFitterData:
def fit_non_passive(model: FastFitterData) -> FastFitterData:
best_model = model
for _ in range(model.num_iters):
model = model.iterate_fit()
if (
num_poles_range[0] <= len(model.poles)
and len(model.poles) <= num_poles_range[1]
and model.rms_error < best_model.rms_error
):
best_model = model
return best_model
model = fit_non_passive(model)
if model.eps_inf < 1:
model = model.updated_copy(
eps_inf=max(1, np.mean(np.real(model.eps))), optimize_eps_inf=False
)
model = fit_non_passive(model)
model = model.enforce_passivity()
return model
[docs]
def fit(
self,
min_num_poles: PositiveInt = 1,
max_num_poles: PositiveInt = DEFAULT_MAX_POLES,
eps_inf: float = None,
tolerance_rms: NonNegativeFloat = DEFAULT_TOLERANCE_RMS,
advanced_param: AdvancedFastFitterParam = None,
) -> Tuple[PoleResidue, float]:
"""Fit data using a fast fitting algorithm.
Note
----
The algorithm is described in::
B. Gustavsen and A. Semlyen, "Rational approximation
of frequency domain responses by vector fitting,"
IEEE Trans. Power. Deliv. 14, 3 (1999).
B. Gustavsen, "Improving the pole relocation properties
of vector fitting," IEEE Trans. Power Deliv. 21, 3 (2006).
B. Gustavsen, "Enforcing Passivity for Admittance Matrices
Approximated by Rational Functions," IEEE Trans. Power
Syst. 16, 1 (2001).
Note
----
The fit is performed after weighting the real and imaginary parts,
so the RMS error is also weighted accordingly. By default, the weights
are chosen based on typical values of the data. To change this behavior,
use 'AdvancedFastFitterParam.weights'.
Parameters
----------
min_num_poles: PositiveInt, optional
Minimum number of poles in the model.
max_num_poles: PositiveInt, optional
Maximum number of poles in the model.
eps_inf : float, optional
Value of eps_inf to use in fit. If None, then eps_inf is also fit.
Note: fitting eps_inf is not guaranteed to yield a global optimum, so
the result may occasionally be better with a fixed value of eps_inf.
tolerance_rms : float, optional
Weighted RMS error below which the fit is successful and the result is returned.
advanced_param : :class:`AdvancedFastFitterParam`, optional
Advanced parameters for fitting.
Returns
-------
Tuple[:class:`.PoleResidue`, float]
Best fitting result: (dispersive medium, weighted RMS error).
"""
if max_num_poles < min_num_poles:
raise ValidationError(
"Dispersion fitter cannot have 'max_num_poles' less than 'min_num_poles'."
)
omega = PoleResidue.angular_freq_to_eV(PoleResidue.Hz_to_angular_freq(self.freqs[::-1]))
eps = self.eps_data[::-1]
init_model = FastFitterData.initialize(
omega, eps, eps_inf, advanced_param or AdvancedFastFitterParam()
)
log.info(f"Fitting weights=({init_model.weights[0]:.3g}, " f"{init_model.weights[1]:.3g}).")
def make_configs():
configs = [[p] for p in range(max(min_num_poles // 2, 1), max_num_poles + 1)]
for setting in [
init_model.relaxed,
init_model.smooth,
init_model.logspacing,
init_model.optimize_eps_inf,
]:
if setting is None:
configs = [c + [r] for c in configs for r in [True, False]]
else:
configs = [c + [r] for c in configs for r in [setting]]
return configs
best_model = init_model
warned_about_passivity_num_iters = False
warned_about_slsqp_constraint_scale = False
configs = make_configs()
with Progress(console=get_logging_console()) as progress:
task = progress.add_task(
f"Fitting to weighted RMS of {tolerance_rms}...",
total=len(configs),
visible=init_model.show_progress,
)
while not progress.finished:
# try different initial pole configurations
for num_poles, relaxed, smooth, logspacing, optimize_eps_inf in configs:
model = init_model.updated_copy(
num_poles=num_poles,
relaxed=relaxed,
smooth=smooth,
logspacing=logspacing,
optimize_eps_inf=optimize_eps_inf,
)
model = self._fit_fixed_parameters((min_num_poles, max_num_poles), model)
if model.rms_error < best_model.rms_error:
log.debug(
f"Fitter: possible improved fit with "
f"rms_error={model.rms_error:.3g} found using "
f"relaxed={model.relaxed}, "
f"smooth={model.smooth}, "
f"logspacing={model.logspacing}, "
f"optimize_eps_inf={model.optimize_eps_inf}, "
f"loss_in_bounds={model.loss_in_bounds}, "
f"passivity_optimized={model.passivity_optimized}, "
f"sellmeier_passivity={model.sellmeier_passivity}."
)
if model.loss_in_bounds and model.sellmeier_passivity:
best_model = model
else:
if (
not warned_about_passivity_num_iters
and model.passivity_num_iters_too_small
):
warned_about_passivity_num_iters = True
log.warning(
"Did not finish enforcing passivity in dispersion fitter. "
"If the fit is not good enough, consider increasing "
"'AdvancedFastFitterParam.passivity_num_iters'."
)
if (
not warned_about_slsqp_constraint_scale
and model.slsqp_constraint_scale_too_small
):
warned_about_slsqp_constraint_scale = True
log.warning(
"SLSQP constraint scale may be too small. "
"If the fit is not good enough, consider increasing "
"'AdvancedFastFitterParam.slsqp_constraint_scale'."
)
progress.update(
task,
advance=1,
description=f"Best weighted RMS error so far: {best_model.rms_error:.3g}",
refresh=True,
)
# if below tolerance, return
if best_model.rms_error < tolerance_rms:
progress.update(
task,
completed=len(configs),
description=f"Best weighted RMS error: {best_model.rms_error:.3g}",
refresh=True,
)
log.info(
"Found optimal fit with weighted RMS error %.3g",
best_model.rms_error,
)
if best_model.show_unweighted_rms:
log.info(
"Unweighted RMS error %.3g",
best_model.unweighted_rms_error,
)
return best_model.pole_residue, best_model.rms_error
# if exited loop, did not reach tolerance (warn)
progress.update(
task,
completed=len(configs),
description=f"Best weighted RMS error: {best_model.rms_error:.3g}",
refresh=True,
)
log.warning(
"Unable to fit with weighted RMS error under 'tolerance_rms' of %.3g", tolerance_rms
)
log.info("Returning best fit with weighted RMS error %.3g", best_model.rms_error)
if best_model.show_unweighted_rms:
log.info(
"Unweighted RMS error %.3g",
best_model.unweighted_rms_error,
)
return best_model.pole_residue, best_model.rms_error
