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import functools
import math
import numbers
import os
import re
import sys
import time
import h5py
import numpy as np
from meep.geom import init_do_averaging
from meep.simulation import get_num_args
from meep.verbosity_mgr import Verbosity
import meep as mp
from . import mode_solver, with_hermitian_epsilon
try:
basestring
except NameError:
basestring = str
U_MIN = 0
U_PROD = 1
U_MEAN = 2
verbosity = Verbosity(mp.cvar, "meep", 1)
class MPBArray(np.ndarray):
def __new__(cls, input_array, lattice, kpoint=None, bloch_phase=False):
# Input array is an already formed ndarray instance
# We first cast to be our class type
obj = np.asarray(input_array).view(cls)
# add the new properties to the created instance
obj.lattice = lattice
obj.kpoint = kpoint
obj.bloch_phase = bloch_phase
# Finally, we must return the newly created object:
return obj
def __array_finalize__(self, obj):
# ``self`` is a new object resulting from
# ndarray.__new__(MPBArray, ...), therefore it only has
# attributes that the ndarray.__new__ constructor gave it -
# i.e. those of a standard ndarray.
# We could have got to the ndarray.__new__ call in 3 ways:
# From an explicit constructor - e.g. MPBArray(lattice):
# obj is None
# (we're in the middle of the MPBArray.__new__
# constructor, and self.lattice will be set when we return to
# MPBArray.__new__)
if obj is None:
return
# From view casting - e.g arr.view(MPBArray):
# obj is arr
# (type(obj) can be MPBArray)
# From new-from-template - e.g mpbarr[:3]
# type(obj) is MPBArray
#
# Note that it is here, rather than in the __new__ method,
# that we set the default value for 'lattice', because this
# method sees all creation of default objects - with the
# MPBArray.__new__ constructor, but also with
# arr.view(MPBArray).
self.lattice = getattr(obj, "lattice", None)
self.kpoint = getattr(obj, "kpoint", None)
self.bloch_phase = getattr(obj, "bloch_phase", False)
class ModeSolver:
def __init__(
self,
resolution=10,
is_negative_epsilon_ok=False,
eigensolver_flops=0,
eigensolver_flags=68,
use_simple_preconditioner=False,
force_mu=False,
mu_input_file="",
epsilon_input_file="",
mesh_size=3,
target_freq=0.0,
tolerance=1.0e-7,
num_bands=1,
k_points=None,
ensure_periodicity=True,
geometry=None,
geometry_lattice=mp.Lattice(),
geometry_center=mp.Vector3(0, 0, 0),
default_material=mp.Medium(epsilon=1),
dimensions=3,
random_fields=False,
filename_prefix="",
deterministic=False,
verbose=False,
optimize_grid_size=True,
eigensolver_nwork=3,
eigensolver_block_size=-11,
):
self.mode_solver = None
self.resolution = resolution
self.eigensolver_flags = eigensolver_flags
self.k_points = k_points or []
self.geometry = geometry or []
self.geometry_lattice = geometry_lattice
self.geometry_center = mp.Vector3(*geometry_center)
self.default_material = default_material
self.random_fields = random_fields
self.filename_prefix = filename_prefix
self.optimize_grid_size = optimize_grid_size
self.parity = ""
self.iterations = 0
self.all_freqs = None
self.freqs = []
self.band_range_data = []
self.total_run_time = 0
self.current_k = mp.Vector3()
self.k_split_num = 1
self.k_split_index = 0
self.eigensolver_iters = []
grid_size = self._adjust_grid_size()
if type(self.default_material) is not mp.Medium and callable(
self.default_material
):
init_do_averaging(self.default_material)
self.default_material.eps = False
self.mode_solver = mode_solver(
num_bands,
self.resolution,
self.geometry_lattice,
tolerance,
mesh_size,
self.default_material,
deterministic,
target_freq,
dimensions,
verbose,
ensure_periodicity,
eigensolver_flops,
is_negative_epsilon_ok,
epsilon_input_file,
mu_input_file,
force_mu,
use_simple_preconditioner,
grid_size,
eigensolver_nwork,
eigensolver_block_size,
)
@property
def num_bands(self):
return self.mode_solver.num_bands
@num_bands.setter
def num_bands(self, val):
self.mode_solver.set_num_bands(val)
@property
def resolution(self):
return self._resolution
@resolution.setter
def resolution(self, val):
if isinstance(val, numbers.Number):
self._resolution = [val, val, val]
elif isinstance(val, mp.Vector3):
self._resolution = [val.x, val.y, val.z]
else:
t = type(val)
raise TypeError(f"resolution must be a number or a Vector3: Got {t}")
if self.mode_solver:
self.mode_solver.resolution = self._resolution
grid_size = self._adjust_grid_size()
self.mode_solver.set_grid_size(grid_size)
@property
def geometry_lattice(self):
return self._geometry_lattice
@geometry_lattice.setter
def geometry_lattice(self, val):
self._geometry_lattice = val
if self.mode_solver:
self.mode_solver.set_libctl_geometry_lattice(val)
grid_size = self._adjust_grid_size()
self.mode_solver.set_grid_size(grid_size)
@property
def tolerance(self):
return self.mode_solver.tolerance
@tolerance.setter
def tolerance(self, val):
self.mode_solver.tolerance = val
@property
def mesh_size(self):
return self.mode_solver.mesh_size
@mesh_size.setter
def mesh_size(self, val):
self.mode_solver.mesh_size = val
@property
def deterministic(self):
return self.mode_solver.deterministic
@deterministic.setter
def deterministic(self, val):
self.mode_solver.deterministic = val
@property
def target_freq(self):
return self.mode_solver.target_freq
@target_freq.setter
def target_freq(self, val):
self.mode_solver.target_freq = val
@property
def dimensions(self):
return self.mode_solver.get_libctl_dimensions()
@dimensions.setter
def dimensions(self, val):
self.mode_solver.set_libctl_dimensions(val)
@property
def verbose(self):
return self.mode_solver.verbose
@verbose.setter
def verbose(self, val):
self.mode_solver.verbose = val
@property
def ensure_periodicity(self):
return self.mode_solver.get_libctl_ensure_periodicity()
@ensure_periodicity.setter
def ensure_periodicity(self, val):
self.mode_solver.set_libctl_ensure_periodicity(val)
@property
def eigensolver_flops(self):
return self.mode_solver.eigensolver_flops
@eigensolver_flops.setter
def eigensolver_flops(self, val):
self.mode_solver.eigensolver_flops = val
@property
def is_negative_epsilon_ok(self):
return self.mode_solver.negative_epsilon_ok
@is_negative_epsilon_ok.setter
def is_negative_epsilon_ok(self, val):
self.mode_solver.negative_epsilon_ok = val
@property
def epsilon_input_file(self):
return self.mode_solver.epsilon_input_file
@epsilon_input_file.setter
def epsilon_input_file(self, val):
self.mode_solver.epsilon_input_file = val
@property
def mu_input_file(self):
return self.mode_solver.mu_input_file
@mu_input_file.setter
def mu_input_file(self, val):
self.mode_solver.mu_input_file = val
@property
def force_mu(self):
return self.mode_solver.force_mu
@force_mu.setter
def force_mu(self, val):
self.mode_solver.force_mu = val
@property
def use_simple_preconditioner(self):
return self.mode_solver.use_simple_preconditioner
@use_simple_preconditioner.setter
def use_simple_preconditioner(self, val):
self.mode_solver.use_simple_preconditioner = val
@property
def eigensolver_nwork(self):
return self.mode_solver.eigensolver_nwork
@eigensolver_nwork.setter
def eigensolver_nwork(self, val):
self.mode_solver.eigensolver_nwork = val
@property
def eigensolver_block_size(self):
return self.mode_solver.eigensolver_block_size
@eigensolver_block_size.setter
def eigensolver_block_size(self, val):
self.mode_solver.eigensolver_block_size = val
def _adjust_grid_size(self):
grid_size = self._get_grid_size()
if self.optimize_grid_size:
grid_size = self._optimize_grid_size(grid_size)
return grid_size
def allow_negative_epsilon(self):
self.is_negative_epsilon_ok = True
self.target_freq = 1 / mp.inf
def get_filename_prefix(self):
if self.filename_prefix:
return f"{self.filename_prefix}-"
_, filename = os.path.split(sys.argv[0])
return (
""
if filename in ["ipykernel_launcher.py", "__main__.py"]
else re.sub(r"\.py$", "", filename) + "-"
)
def get_freqs(self):
return self.mode_solver.get_freqs()
def multiply_bloch_phase(self, arr):
dims = arr.shape
arr = arr.ravel()
self.mode_solver.multiply_bloch_phase(arr)
return np.reshape(arr, dims)
def get_poynting(self, which_band):
e = self.get_efield(which_band, False)
dims = e.shape
e = e.ravel()
h = self.get_hfield(which_band, False).ravel()
# Reshape into rows of vector3s
e = e.reshape((int(e.shape[0] / 3), 3))
h = h.reshape((int(h.shape[0] / 3), 3))
res = np.zeros(e.shape, dtype=np.complex128)
def ExH(e, h):
ev = mp.Vector3(e[0], e[1], e[2])
hv = mp.Vector3(h[0], h[1], h[2])
return ev.conj().cross(hv)
for i in range(e.shape[0]):
res[i] = np.array(ExH(e[i], h[i]))
flat_res = res.ravel()
self.mode_solver.set_curfield_cmplx(flat_res)
self.mode_solver.set_curfield_type("v")
arr = np.reshape(res, dims)
return MPBArray(arr, self.get_lattice(), self.current_k)
def get_epsilon(self):
self.mode_solver.get_epsilon()
return self.get_curfield_as_array(False)
def get_mu(self):
self.mode_solver.get_mu()
return self.get_curfield_as_array(False)
def get_bfield(self, which_band, bloch_phase=True):
return self._get_field("b", which_band, bloch_phase)
def get_efield(self, which_band, bloch_phase=True):
return self._get_field("e", which_band, bloch_phase)
def get_dfield(self, which_band, bloch_phase=True):
return self._get_field("d", which_band, bloch_phase)
def get_hfield(self, which_band, bloch_phase=True):
return self._get_field("h", which_band, bloch_phase)
def get_charge_density(self, which_band, bloch_phase=True):
self.get_efield(which_band, bloch_phase)
self.mode_solver.compute_field_divergence()
def _get_field(self, f, band, bloch_phase):
if self.mode_solver is None:
raise ValueError(
"Must call a run function before attempting to get a field"
)
if f == "b":
self.mode_solver.get_bfield(band)
elif f == "d":
self.mode_solver.get_dfield(band)
elif f == "e":
self.mode_solver.get_efield(band)
elif f == "h":
self.mode_solver.get_hfield(band)
dims = self.mode_solver.get_dims()
while len(dims) < 3:
dims += [1]
dims += [3]
arr = np.zeros(np.prod(dims), np.complex128)
if bloch_phase:
self.mode_solver.multiply_bloch_phase()
self.mode_solver.get_curfield_cmplx(arr)
arr = np.reshape(arr, dims)
return MPBArray(
arr, self.get_lattice(), self.current_k, bloch_phase=bloch_phase
)
def get_curfield_as_array(self, bloch_phase=True):
dims = self.mode_solver.get_dims()
arr = np.zeros(np.prod(dims))
self.mode_solver.get_curfield(arr)
arr = np.reshape(arr, dims)
return MPBArray(
arr, self.get_lattice(), self.current_k, bloch_phase=bloch_phase
)
def get_dpwr(self, band):
self.get_dfield(band, False)
self.compute_field_energy()
return self.get_curfield_as_array(False)
def get_bpwr(self, band):
self.get_bfield(band, False)
self.compute_field_energy()
return self.get_curfield_as_array(False)
def fix_field_phase(self):
self.mode_solver.fix_field_phase()
def get_epsilon_point(self, p):
return self.mode_solver.get_epsilon_point(p)
def get_epsilon_inverse_tensor_point(self, p):
return self.mode_solver.get_epsilon_inverse_tensor_point(p)
def get_energy_point(self, p):
return self.mode_solver.get_energy_point(p)
def get_field_point(self, p):
return self.mode_solver.get_field_point(p)
def get_bloch_field_point(self, p):
return self.mode_solver.get_bloch_field_point(p)
def get_tot_pwr(self, which_band):
epwr = self.get_dpwr(which_band)
hpwr = self.get_bpwr(which_band)
tot_pwr = epwr + hpwr
self.mode_solver.set_curfield(tot_pwr.ravel())
self.mode_solver.set_curfield_type("R")
return MPBArray(tot_pwr, self.get_lattice(), self.current_k, bloch_phase=False)
def get_eigenvectors(self, first_band, num_bands):
dims = self.mode_solver.get_eigenvectors_slice_dims(num_bands)
ev = np.zeros(np.prod(dims), dtype=np.complex128)
self.mode_solver.get_eigenvectors(first_band - 1, num_bands, ev)
return MPBArray(ev.reshape(dims), self.get_lattice(), self.current_k)
def set_eigenvectors(self, ev, first_band):
self.mode_solver.set_eigenvectors(first_band - 1, ev.flatten())
def save_eigenvectors(self, filename):
with h5py.File(filename, "w") as f:
ev = self.get_eigenvectors(1, self.num_bands)
f["rawdata"] = ev
def load_eigenvectors(self, filename):
with h5py.File(filename, "r") as f:
ev = f["rawdata"][()]
self.set_eigenvectors(ev, 1)
self.mode_solver.curfield_reset()
# The band-range-data is a list of tuples, each consisting of a (min, k-point)
# tuple and a (max, k-point) tuple, with each min/max pair describing the
# frequency range of a band and the k-points where it achieves its minimum/maximum.
# Here, we update this data with a new list of band frequencies, and return the new
# data. If band-range-data is null or too short, the needed entries will be created.
def update_band_range_data(self, brd, freqs, kpoint):
def update_brd(brd, freqs, br_start):
if not freqs:
return br_start + brd
br = brd[0] if brd else ((mp.inf, -1), (-mp.inf, -1))
br_rest = brd[1:] if brd else []
newmin = (freqs[0], kpoint) if freqs[0] < br[0][0] else br[0]
newmax = (freqs[0], kpoint) if freqs[0] > br[1][0] else br[1]
new_start = br_start + [(newmin, newmax)]
return update_brd(br_rest, freqs[1:], new_start)
return update_brd(brd, freqs, [])
def output_band_range_data(self, br_data):
if verbosity.mpb > 0:
fmt = "Band {} range: {} at {} to {} at {}"
for tup, band in zip(br_data, range(1, len(br_data) + 1)):
min_band, max_band = tup
min_freq, min_kpoint = min_band
max_freq, max_kpoint = max_band
print(fmt.format(band, min_freq, min_kpoint, max_freq, max_kpoint))
# Output any gaps in the given band ranges, and return a list of the gaps as
# a list of (percent, freq-min, freq-max) tuples.
def output_gaps(self, br_data):
def ogaps(br_cur, br_rest, i, gaps):
if not br_rest:
gaps = list(reversed(gaps))
return [
(gaps[i + 2], gaps[i + 1], gaps[i]) for i in range(0, len(gaps), 3)
]
else:
br_rest_min_f = br_rest[0][0][0]
br_cur_max_f = br_cur[1][0]
if br_cur_max_f >= br_rest_min_f:
return ogaps(br_rest[0], br_rest[1:], i + 1, gaps)
gap_size = (200 * (br_rest_min_f - br_cur_max_f)) / (
br_rest_min_f + br_cur_max_f
)
if verbosity.mpb > 0:
fmt = "Gap from band {} ({}) to band {} ({}), {}%"
print(fmt.format(i, br_cur_max_f, i + 1, br_rest_min_f, gap_size))
return ogaps(
br_rest[0],
br_rest[1:],
i + 1,
[gap_size, br_cur_max_f, br_rest_min_f] + gaps,
)
if not br_data:
return []
else:
return ogaps(br_data[0], br_data[1:], 1, [])
# Return the frequency gap from the band #lower-band to the band
# #(lower-band+1), as a percentage of mid-gap frequency. The "gap"
# may be negative if the maximum of the lower band is higher than the
# minimum of the upper band. (The gap is computed from the
# band-range-data of the previous run.)
def retrieve_gap(self, lower_band):
if lower_band + 1 > len(self.band_range_data):
raise ValueError("retrieve-gap called for higher band than was calculated")
f1 = self.band_range_data[lower_band - 1][1][0]
f2 = self.band_range_data[lower_band][0][0]
return (f2 - f1) / (0.005 * (f1 + f2))
# Split a list L into num more-or-less equal pieces, returning the piece
# given by index (in 0..num-1), along with the index in L of the first
# element of the piece, as a list: [first-index, piece-of-L]
def list_split(self, l, num, index):
def list_sub(l, start, length, index, rest):
if not l:
return list(reversed(rest))
if index >= start and index < (start + length):
return list_sub(l[1:], start, length, index + 1, [l[0]] + rest)
else:
return list_sub(l[1:], start, length, index + 1, rest)
if index >= num or index < 0:
return (len(l), [])
else:
block_size = (len(l) + num - 1) // num
start = index * block_size
length = min(block_size, (len(l) - index * block_size))
return (start, list_sub(l, start, length, 0, []))
def get_lattice(self):
if self.mode_solver is None:
raise RuntimeError("Must call ModeSolver.run before getting the lattice.")
lattice = np.zeros((3, 3))
self.mode_solver.get_lattice(lattice)
return lattice
def output_field(self):
self.output_field_to_file(mp.ALL, self.get_filename_prefix())
def output_field_x(self):
self.output_field_to_file(0, self.get_filename_prefix())
def output_field_y(self):
self.output_field_to_file(1, self.get_filename_prefix())
def output_field_z(self):
self.output_field_to_file(2, self.get_filename_prefix())
def output_epsilon(self):
self.mode_solver.get_epsilon()
self.output_field_to_file(mp.ALL, self.get_filename_prefix())
def output_mu(self):
self.mode_solver.get_mu()
self.output_field_to_file(mp.ALL, self.get_filename_prefix())
def output_field_to_file(self, component, fname_prefix):
curfield_type = self.mode_solver.get_curfield_type()
output_k = self.mode_solver.get_output_k()
if curfield_type in "Rv":
# Generic scalar/vector field. Don't know k
output_k = [0, 0, 0]
if curfield_type in "dhbecv":
self._output_vector_field(curfield_type, fname_prefix, output_k, component)
elif curfield_type == "C":
self._output_complex_scalar_field(fname_prefix, output_k)
elif curfield_type in "DHBnmR":
self._output_scalar_field(curfield_type, fname_prefix)
else:
raise ValueError(f"Unkown field type: {curfield_type}")
self.mode_solver.curfield_reset()
def _output_complex_scalar_field(self, fname_prefix, output_k):
curfield_type = "C"
kpoint_index = self.mode_solver.get_kpoint_index()
curfield_band = self.mode_solver.curfield_band
fname = f"{curfield_type}.k{kpoint_index:02d}.b{curfield_band:02d}"
description = "{} field, kpoint {}, band {}, freq={:.6g}".format(
curfield_type, kpoint_index, curfield_band, self.freqs[curfield_band - 1]
)
fname = self._create_fname(fname, fname_prefix, True)
if verbosity.mpb > 0:
print(f"Outputting complex scalar field to {fname}...")
with h5py.File(fname, "w") as f:
f["description"] = description.encode()
f["Bloch wavevector"] = np.array(output_k)
self._write_lattice_vectors(f)
dims = self.mode_solver.get_dims()
field = np.empty(np.prod(dims), np.complex128)
self.mode_solver.get_curfield_cmplx(field)
reshaped_field = field.reshape(dims)
f["c.r"] = np.real(reshaped_field)
f["c.i"] = np.imag(reshaped_field)
def _output_vector_field(self, curfield_type, fname_prefix, output_k, component):
components = ["x", "y", "z"]
kpoint_index = self.mode_solver.get_kpoint_index()
curfield_band = self.mode_solver.curfield_band
fname = f"{curfield_type}.k{kpoint_index:02d}.b{curfield_band:02d}"
if component >= 0:
fname += f".{components[component]}"
description = "{} field, kpoint {}, band {}, freq={:.6g}".format(
curfield_type, kpoint_index, curfield_band, self.freqs[curfield_band - 1]
)
fname = self._create_fname(fname, fname_prefix, True)
if verbosity.mpb > 0:
print(f"Outputting fields to {fname}...")
with h5py.File(fname, "w") as f:
f["description"] = description.encode()
f["Bloch wavevector"] = np.array(output_k)
self._write_lattice_vectors(f)
if curfield_type != "v":
self.mode_solver.multiply_bloch_phase()
for c_idx, c in enumerate(components):
if component >= 0 and c_idx != component:
continue
dims = self.mode_solver.get_dims()
field = np.empty(np.prod(dims) * 3, np.complex128)
self.mode_solver.get_curfield_cmplx(field)
component_field = field[c_idx::3].reshape(dims)
name = f"{c}.r"
f[name] = np.real(component_field)
name = f"{c}.i"
f[name] = np.imag(component_field)
def _output_scalar_field(self, curfield_type, fname_prefix):
components = ["x", "y", "z"]
if curfield_type == "n":
fname = "epsilon"
description = "dielectric function, epsilon"
elif curfield_type == "m":
fname = "mu"
description = "permeability mu"
else:
kpoint_index = self.mode_solver.get_kpoint_index()
curfield_band = self.mode_solver.curfield_band
fname = "{}pwr.k{:02d}.b{:02d}".format(
curfield_type.lower(), kpoint_index, curfield_band
)
descr_fmt = "{} field energy density, kpoint {}, band {}, freq={:.6g}"
description = descr_fmt.format(
curfield_type,
kpoint_index,
curfield_band,
self.freqs[curfield_band - 1],
)
parity_suffix = curfield_type not in "mn"
fname = self._create_fname(fname, fname_prefix, parity_suffix)
if verbosity.mpb > 0:
print(f"Outputting {fname}...")
with h5py.File(fname, "w") as f:
f["description"] = description.encode()
self._create_h5_dataset(f, "data")
self._write_lattice_vectors(f)
if curfield_type == "n":
for inv in [False, True]:
inv_str = "epsilon_inverse" if inv else "epsilon"
for c1 in range(3):
for c2 in range(c1, 3):
self.mode_solver.get_epsilon_tensor(c1, c2, 0, inv)
dataname = f"{inv_str}.{components[c1]}{components[c2]}"
self._create_h5_dataset(f, dataname)
if with_hermitian_epsilon() and c1 != c2:
self.mode_solver.get_epsilon_tensor(c1, c2, 1, inv)
dataname += ".i"
self._create_h5_dataset(f, dataname)
def _write_lattice_vectors(self, h5file):
lattice = np.zeros((3, 3))
self.mode_solver.get_lattice(lattice)
h5file["lattice vectors"] = lattice
def _create_h5_dataset(self, h5file, key):
h5file[key] = self.get_curfield_as_array(False)
def _create_fname(self, fname, prefix, parity_suffix):
parity_str = self.mode_solver.get_parity_string()
suffix = f".{parity_str}" if parity_suffix and parity_str else ""
return prefix + fname + suffix + ".h5"
def compute_field_energy(self):
return self.mode_solver.compute_field_energy()
def compute_field_divergence(self):
return self.mode_solver.compute_field_divergence()
def compute_energy_in_objects(self, objs):
return self.mode_solver.compute_energy_in_objects(objs)
def compute_energy_in_dielectric(self, eps_low, eps_high):
return self.mode_solver.compute_energy_in_dielectric(eps_low, eps_high)
def compute_energy_integral(self, f):
return self.mode_solver.compute_energy_integral(f)
def compute_field_integral(self, f):
return self.mode_solver.compute_field_integral(f)
def compute_group_velocities(self):
xarg = mp.cartesian_to_reciprocal(mp.Vector3(1), self.geometry_lattice)
vx = self.mode_solver.compute_group_velocity_component(xarg)
yarg = mp.cartesian_to_reciprocal(mp.Vector3(y=1), self.geometry_lattice)
vy = self.mode_solver.compute_group_velocity_component(yarg)
zarg = mp.cartesian_to_reciprocal(mp.Vector3(z=1), self.geometry_lattice)
vz = self.mode_solver.compute_group_velocity_component(zarg)
return [mp.Vector3(x, y, z) for x, y, z in zip(vx, vy, vz)]
def compute_group_velocity_component(self, direction):
return self.mode_solver.compute_group_velocity_component(direction)
def compute_one_group_velocity(self, which_band):
return self.mode_solver.compute_1_group_velocity(which_band)
def compute_one_group_velocity_component(self, direction, which_band):
return self.mode_solver.compute_1_group_velocity_component(
direction, which_band
)
def compute_zparities(self):
return self.mode_solver.compute_zparities()
def compute_yparities(self):
return self.mode_solver.compute_yparities()
def randomize_fields(self):
self.mode_solver.randomize_fields()
def display_kpoint_data(self, name, data):
if verbosity.mpb > 0:
k_index = self.mode_solver.get_kpoint_index()
print(f"{self.parity}{name}:, {k_index}", end="")
for d in data:
print(f", {d}", end="")
print()
def display_eigensolver_stats(self):
num_runs = len(self.eigensolver_iters)
if num_runs <= 0:
return
min_iters = min(self.eigensolver_iters)
max_iters = max(self.eigensolver_iters)
mean_iters = np.mean(self.eigensolver_iters)
if verbosity.mpb > 0:
fmt = "eigensolver iterations for {} kpoints: {}-{}, mean = {}"
print(fmt.format(num_runs, min_iters, max_iters, mean_iters), end="")
sorted_iters = sorted(self.eigensolver_iters)
idx1 = num_runs // 2
idx2 = ((num_runs + 1) // 2) - 1
median_iters = 0.5 * (sorted_iters[idx1] + sorted_iters[idx2])
if verbosity.mpb > 0:
print(f", median = {median_iters}")
mean_flops = self.eigensolver_flops / (num_runs * mean_iters)
if verbosity.mpb > 0:
print(f"mean flops per iteration = {mean_flops}")
mean_time = self.total_run_time / (mean_iters * num_runs)
if verbosity.mpb > 0:
print(f"mean time per iteration = {mean_time} s")
def _get_grid_size(self):
grid_size = mp.Vector3(
self.resolution[0] * self.geometry_lattice.size.x,
self.resolution[1] * self.geometry_lattice.size.y,
self.resolution[2] * self.geometry_lattice.size.z,
)
grid_size.x = max(math.ceil(grid_size.x), 1)
grid_size.y = max(math.ceil(grid_size.y), 1)
grid_size.z = max(math.ceil(grid_size.z), 1)
return grid_size
def _optimize_grid_size(self, grid_size):
grid_size.x = self.next_factor2357(grid_size.x)
grid_size.y = self.next_factor2357(grid_size.y)
grid_size.z = self.next_factor2357(grid_size.z)
return grid_size
def next_factor2357(self, n):
def is_factor2357(n):
def divby(n, p):
return divby(n // p, p) if n % p == 0 else n
return divby(divby(divby(divby(n, 2), 3), 5), 7) == 1
if is_factor2357(n):
return n
return self.next_factor2357(n + 1)
def init_params(self, p, reset_fields):
self.mode_solver.init(p, reset_fields, self.geometry, self.default_material)
def set_parity(self, p):
self.mode_solver.set_parity(p)
def solve_kpoint(self, k):
self.mode_solver.solve_kpoint(k)
self.freqs = self.get_freqs()
def run_parity(self, p, reset_fields, *band_functions):
if self.random_fields and self.randomize_fields not in band_functions:
band_functions.append(self.randomize_fields)
start = time.time()
self.all_freqs = np.zeros((len(self.k_points), self.num_bands))
self.band_range_data = []
init_time = time.time()
if verbosity.mpb > 0:
print("Initializing eigensolver data")
print(f"Computing {self.num_bands} bands with {self.tolerance} tolerance")
self.init_params(p, reset_fields)
if isinstance(reset_fields, basestring):
self.load_eigenvectors(reset_fields)
if verbosity.mpb > 0:
print(f"{len(self.k_points)} k-points")
for kp in self.k_points:
print(f" {kp}")
print(f"elapsed time for initialization: {time.time() - init_time}")
# TODO: Split over multiple processes
# k_split = list_split(self.k_points, self.k_split_num, self.k_split_index)
k_split = (0, self.k_points)
self.mode_solver.set_kpoint_index(k_split[0])
if self.num_bands > 0:
for i, k in enumerate(k_split[1]):
self.current_k = k
solve_kpoint_time = time.time()
self.solve_kpoint(k)
self.iterations = self.mode_solver.get_iterations()
if verbosity.mpb > 0:
print(
f"elapsed time for k point: {time.time() - solve_kpoint_time}"
)
self.all_freqs[i, :] = np.array(self.freqs)
self.band_range_data = self.update_band_range_data(
self.band_range_data, self.freqs, k
)
self.eigensolver_iters += [self.iterations / self.num_bands]
for f in band_functions:
num_args = get_num_args(f)
if num_args == 1:
f(self)
elif num_args == 2:
band = 1
while band <= self.num_bands:
f(self, band)
band += 1
else:
raise ValueError(
"Band function should take 1 or 2 arguments. "
"The first must be a ModeSolver instance"
)
if len(k_split[1]) > 1:
self.output_band_range_data(self.band_range_data)
self.gap_list = self.output_gaps(self.band_range_data)
else:
self.gap_list = []
end = time.time() - start
if verbosity.mpb > 0:
print(f"total elapsed time for run: {end}")
self.total_run_time += end
self.eigensolver_flops = self.mode_solver.get_eigensolver_flops()
self.parity = self.mode_solver.get_parity_string()
if verbosity.mpb > 0:
print("done")
def run(self, *band_functions):
self.run_parity(mp.NO_PARITY, True, *band_functions)
def run_zeven(self, *band_functions):
self.run_parity(mp.EVEN_Z, True, *band_functions)
def run_zodd(self, *band_functions):
self.run_parity(mp.ODD_Z, True, *band_functions)
def run_yeven(self, *band_functions):
self.run_parity(mp.EVEN_Y, True, *band_functions)
def run_yodd(self, *band_functions):
self.run_parity(mp.ODD_Y, True, *band_functions)
def run_yeven_zeven(self, *band_functions):
self.run_parity(mp.EVEN_Y + mp.EVEN_Z, True, *band_functions)
def run_yeven_zodd(self, *band_functions):
self.run_parity(mp.EVEN_Y + mp.ODD_Z, True, *band_functions)
def run_yodd_zeven(self, *band_functions):
self.run_parity(mp.ODD_Y + mp.EVEN_Z, True, *band_functions)
def run_yodd_zodd(self, *band_functions):
self.run_parity(mp.ODD_Y + mp.ODD_Z, True, *band_functions)
run_te = run_zeven
run_tm = run_zodd
run_te_yeven = run_yeven_zeven
run_te_yodd = run_yodd_zeven
run_tm_yeven = run_yeven_zodd
run_tm_yodd = run_yodd_zodd
def find_k(
self,
p,
omega,
band_min,
band_max,
korig_and_kdir,
tol,
kmag_guess,
kmag_min,
kmag_max,
*band_funcs,
):
num_bands_save = self.num_bands
kpoints_save = self.k_points
nb = band_max - band_min + 1
kdir = korig_and_kdir[1] if type(korig_and_kdir) is list else korig_and_kdir
lat = self.geometry_lattice
kdir1 = mp.cartesian_to_reciprocal(
mp.reciprocal_to_cartesian(kdir, lat).unit(), lat
)
if type(korig_and_kdir) is list:
korig = korig_and_kdir[0]
else:
korig = mp.Vector3()
# k0s is a list caching the best k value found for each band:
if type(kmag_guess) is list:
k0s = kmag_guess
else:
k0s = [kmag_guess] * (band_max - band_min + 1)
# dict to memoize all "band: k" results
bktab = {}
def rootfun(b):
def _rootfun(k):
# First, look in the cached table
tab_val = bktab.get((b, k), None)
if tab_val:
if verbosity.mpb > 0:
print(f"find-k {b} at {k}: {tab_val[0]} (cached)")
return tab_val
else:
self.num_bands = b
self.k_points = [korig + kdir1.scale(k)]
self.run_parity(p, False)
v = self.mode_solver.compute_group_velocity_component(kdir1)
# Cache computed values
for _b, _f, _v in zip(
range(band_min, b - band_min + 1),
self.freqs[band_min - 1 :],
v[band_min - 1 :],
):
tabval = bktab.get((_b, k0s[_b - band_min]), None)
if not tabval or abs(_f - omega) < abs(tabval[0]):
k0s[_b - band_min + 1] = k
bktab[(_b, k)] = (_f - omega, _v)
fun = self.freqs[-1] - omega
if verbosity.mpb > 0:
print(f"find-k {b} at {k}: {fun}")
return (fun, v[-1])
return _rootfun
# Don't let previous computations interfere
if self.mode_solver:
self.randomize_fields()
ks = []
for b in range(band_max, band_max - nb, -1):
ks.append(
mp.find_root_deriv(
rootfun(b), tol, kmag_min, kmag_max, k0s[b - band_min]
)
)
if band_funcs:
for b, k in zip(range(1, band_max + 1), reversed(ks)):
self.num_bands = b
self.k_points = [korig + kdir1.scale(k)]
def bfunc(ms, b_prime):
if b_prime == b:
for f in band_funcs:
apply_band_func_thunk(ms, f, b, True)
self.run_parity(p, False, bfunc)
self.num_bands = num_bands_save
self.k_points = kpoints_save
ks = list(reversed(ks))
if verbosity.mpb > 0:
print(
f"{self.parity}kvals:, {omega}, {band_min}, {band_max}",
end="",
)
for k in korig:
print(f", {k}", end="")
for k in kdir1:
print(f", {k}", end="")
for k in ks:
print(f", {k}", end="")
print()
return ks
def first_brillouin_zone(self, k):
"""
Function to convert a k-point k into an equivalent point in the
first Brillouin zone (not necessarily the irreducible Brillouin zone)
"""
def n(k):
return mp.reciprocal_to_cartesian(k, self.geometry_lattice).norm()
def try_plus(k, v):
return try_plus(k + v, v) if n(k + v) < n(k) else k
def _try(k, v):
return try_plus(try_plus(k, v), mp.Vector3() - v)
try_list = [
mp.Vector3(1, 0, 0),
mp.Vector3(0, 1, 0),
mp.Vector3(0, 0, 1),
mp.Vector3(0, 1, 1),
mp.Vector3(1, 0, 1),
mp.Vector3(1, 1, 0),
mp.Vector3(0, 1, -1),
mp.Vector3(1, 0, -1),
mp.Vector3(1, -1, 0),
mp.Vector3(1, 1, 1),
mp.Vector3(-1, 1, 1),
mp.Vector3(1, -1, 1),
mp.Vector3(1, 1, -1),
]
def try_all(k):
return functools.reduce(_try, try_list, k)
def try_all_and_repeat(k):
knew = try_all(k)
return try_all_and_repeat(knew) if n(knew) < n(k) else k
k0 = k - mp.Vector3(*[round(x) for x in k])
return try_all_and_repeat(k0) if n(k0) < n(k) else try_all_and_repeat(k)
def get_dominant_planewave(self, band):
return self.mode_solver.get_dominant_planewave(band)
def transformed_overlap(self, W, w):
return self.mode_solver.transformed_overlap(W, w)
def compute_symmetry(self, band, W, w):
return self.mode_solver.compute_symmetry(band, W, w)
def compute_symmetries(self, W, w):
return [
self.mode_solver.compute_symmetry(band, W, w)
for band in range(1, self.num_bands + 1)
]
# Predefined output functions (functions of the band index), for passing to `run`
def output_hfield(ms, which_band):
ms.get_hfield(which_band, False)
ms.output_field()
def output_hfield_x(ms, which_band):
ms.get_hfield(which_band, False)
ms.output_field_x()
def output_hfield_y(ms, which_band):
ms.get_hfield(which_band, False)
ms.output_field_y()
def output_hfield_z(ms, which_band):
ms.get_hfield(which_band, False)
ms.output_field_z()
def output_bfield(ms, which_band):
ms.get_bfield(which_band, False)
ms.output_field()
def output_bfield_x(ms, which_band):
ms.get_bfield(which_band, False)
ms.output_field_x()
def output_bfield_y(ms, which_band):
ms.get_bfield(which_band, False)
ms.output_field_y()
def output_bfield_z(ms, which_band):
ms.get_bfield(which_band, False)
ms.output_field_z()
def output_dfield(ms, which_band):
ms.get_dfield(which_band, False)
ms.output_field()
def output_dfield_x(ms, which_band):
ms.get_dfield(which_band, False)
ms.output_field_x()
def output_dfield_y(ms, which_band):
ms.get_dfield(which_band, False)
ms.output_field_y()
def output_dfield_z(ms, which_band):
ms.get_dfield(which_band, False)
ms.output_field_z()
def output_efield(ms, which_band):
ms.get_efield(which_band, False)
ms.output_field()
def output_efield_x(ms, which_band):
ms.get_efield(which_band, False)
ms.output_field_x()
def output_efield_y(ms, which_band):
ms.get_efield(which_band, False)
ms.output_field_y()
def output_efield_z(ms, which_band):
ms.get_efield(which_band, False)
ms.output_field_z()
def output_bpwr(ms, which_band):
ms.get_bfield(which_band, False)
ms.compute_field_energy()
ms.output_field()
def output_dpwr(ms, which_band):
ms.get_dfield(which_band, False)
ms.compute_field_energy()
ms.output_field()
def output_tot_pwr(ms, which_band):
ms.get_tot_pwr(which_band)
ms.output_field_to_file(-1, f"{ms.get_filename_prefix()}tot.")
def output_dpwr_in_objects(output_func, min_energy, objects=[]):
"""
The following function returns an output function that calls output_func for
bands with D energy in objects > min-energy. For example,
output_dpwr_in_objects(output_dfield, 0.20, some_object) would return an
output function that would spit out the D field for bands with at least %20
of their D energy in some-object.
"""
def _output(ms, which_band):
ms.get_dfield(which_band, False)
ms.compute_field_energy()
energy = ms.compute_energy_in_objects(objects)
if verbosity.mpb > 0:
fmt = "dpwr:, {}, {}, {} "
print(fmt.format(which_band, ms.freqs[which_band - 1], energy))
if energy >= min_energy:
apply_band_func(ms, output_func, which_band)
return _output
def output_charge_density(ms, which_band):
ms.get_charge_density(which_band)
ms.output_field_to_file(-1, ms.get_filename_prefix())
def output_poynting(ms, which_band):
ms.get_poynting(which_band)
ms.output_field_to_file(-1, f"{ms.get_filename_prefix()}flux.")
def output_poynting_x(ms, which_band):
ms.get_poynting(which_band)
ms.output_field_to_file(0, f"{ms.get_filename_prefix()}flux.")
def output_poynting_y(ms, which_band):
ms.get_poynting(which_band)
ms.output_field_to_file(1, f"{ms.get_filename_prefix()}flux.")
def output_poynting_z(ms, which_band):
ms.get_poynting(which_band)
ms.output_field_to_file(2, f"{ms.get_filename_prefix()}flux.")
def display_yparities(ms):
ms.display_kpoint_data("yparity", ms.mode_solver.compute_yparities())
def display_zparities(ms):
ms.display_kpoint_data("zparity", ms.mode_solver.compute_zparities())
def display_group_velocities(ms):
ms.display_kpoint_data("velocity", ms.compute_group_velocities())
# Band functions to pick a canonical phase for the eigenstate of the
# given band based upon the spatial representation of the given field
def fix_hfield_phase(ms, which_band):
ms.get_hfield(which_band, False)
ms.mode_solver.fix_field_phase()
def fix_bfield_phase(ms, which_band):
ms.get_bfield(which_band, False)
ms.mode_solver.fix_field_phase()
def fix_dfield_phase(ms, which_band):
ms.get_dfield(which_band, False)
ms.mode_solver.fix_field_phase()
def fix_efield_phase(ms, which_band):
ms.get_efield(which_band, False)
ms.mode_solver.fix_field_phase()
def apply_band_func_thunk(ms, band_func, which_band, eval_thunk):
"""
We need a special function to evaluate band functions, since band functions
can either be a function of the band number or a thunk (function of no arguments,
evaluated once per k-point).
"""
if get_num_args(band_func) == 1:
if eval_thunk:
band_func(ms) # evaluate thunks once per k-point
else:
band_func(ms, which_band)
def apply_band_func(ms, band_func, which_band):
apply_band_func_thunk(ms, band_func, which_band, which_band == 1)
def combine_band_functions(*band_funcs):
"""Combines zero or more band functions into one"""
def _combine(ms, which_band):
for f in band_funcs:
apply_band_func(ms, f, which_band)
return _combine
def output_at_kpoint(kpoint, *band_funcs):
"""Only invoke the given band functions for the specified k-point"""
band_func = combine_band_functions(*band_funcs)
def _output_at_kpoint(ms, which_band):
if ms.current_k.close(kpoint, tol=1e-8 * kpoint.norm()):
band_func(ms, which_band)
return _output_at_kpoint
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