kdotpy 1.0.0__py3-none-any.whl

kdotpy/__init__.py

@@ -0,0 +1,45 @@
+# kdotpy - k·p theory on a lattice for simulating semiconductor band structures
+# Copyright (C) 2024 The kdotpy collaboration <kdotpy@uni-wuerzburg.de>
+#
+# SPDX-License-Identifier: GPL-3.0-only
+#
+# This file is part of kdotpy.
+#
+# kdotpy is free software: you can redistribute it and/or modify it under the
+# terms of the GNU General Public License as published by the Free Software
+# Foundation, version 3.
+#
+# kdotpy is distributed in the hope that it will be useful, but WITHOUT ANY
+# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
+# A PARTICULAR PURPOSE. See the GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License along with
+# kdotpy. If not, see <https://www.gnu.org/licenses/>.
+#
+# Under Section 7 of GPL version 3 we require you to fulfill the following
+# additional terms:
+#
+#     - We require the preservation of the full copyright notice and the license
+#       in all original files.
+#
+#     - We prohibit misrepresentation of the origin of the original files. To
+#       obtain the original files, please visit the Git repository at
+#       <https://git.physik.uni-wuerzburg.de/kdotpy/kdotpy>
+#
+#     - As part of a scientific environment, we believe it is reasonable to
+#       expect that you follow the rules of good scientific practice when using
+#       kdotpy. In particular, we expect that you credit the original authors if
+#       you benefit from this program, by citing our work, following the
+#       citation instructions in the file CITATION.md bundled with kdotpy.
+#
+#     - If you make substantial changes to kdotpy, we strongly encourage that
+#       you contribute to the original project by joining our team. If you use
+#       or publish a modified version of this program, you are required to mark
+#       your material in a reasonable way as different from the original
+#       version.
+
+from .main import main
+from .version import get_version
+
+__version__ = get_version()
+

kdotpy/__main__.py

@@ -0,0 +1,43 @@
+# kdotpy - k·p theory on a lattice for simulating semiconductor band structures
+# Copyright (C) 2024 The kdotpy collaboration <kdotpy@uni-wuerzburg.de>
+#
+# SPDX-License-Identifier: GPL-3.0-only
+#
+# This file is part of kdotpy.
+#
+# kdotpy is free software: you can redistribute it and/or modify it under the
+# terms of the GNU General Public License as published by the Free Software
+# Foundation, version 3.
+#
+# kdotpy is distributed in the hope that it will be useful, but WITHOUT ANY
+# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
+# A PARTICULAR PURPOSE. See the GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License along with
+# kdotpy. If not, see <https://www.gnu.org/licenses/>.
+#
+# Under Section 7 of GPL version 3 we require you to fulfill the following
+# additional terms:
+#
+#     - We require the preservation of the full copyright notice and the license
+#       in all original files.
+#
+#     - We prohibit misrepresentation of the origin of the original files. To
+#       obtain the original files, please visit the Git repository at
+#       <https://git.physik.uni-wuerzburg.de/kdotpy/kdotpy>
+#
+#     - As part of a scientific environment, we believe it is reasonable to
+#       expect that you follow the rules of good scientific practice when using
+#       kdotpy. In particular, we expect that you credit the original authors if
+#       you benefit from this program, by citing our work, following the
+#       citation instructions in the file CITATION.md bundled with kdotpy.
+#
+#     - If you make substantial changes to kdotpy, we strongly encourage that
+#       you contribute to the original project by joining our team. If you use
+#       or publish a modified version of this program, you are required to mark
+#       your material in a reasonable way as different from the original
+#       version.
+
+from . import main
+
+main()

kdotpy/bandalign/__init__.py

@@ -0,0 +1,42 @@
+# kdotpy - k·p theory on a lattice for simulating semiconductor band structures
+# Copyright (C) 2024 The kdotpy collaboration <kdotpy@uni-wuerzburg.de>
+#
+# SPDX-License-Identifier: GPL-3.0-only
+#
+# This file is part of kdotpy.
+#
+# kdotpy is free software: you can redistribute it and/or modify it under the
+# terms of the GNU General Public License as published by the Free Software
+# Foundation, version 3.
+#
+# kdotpy is distributed in the hope that it will be useful, but WITHOUT ANY
+# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
+# A PARTICULAR PURPOSE. See the GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License along with
+# kdotpy. If not, see <https://www.gnu.org/licenses/>.
+#
+# Under Section 7 of GPL version 3 we require you to fulfill the following
+# additional terms:
+#
+#     - We require the preservation of the full copyright notice and the license
+#       in all original files.
+#
+#     - We prohibit misrepresentation of the origin of the original files. To
+#       obtain the original files, please visit the Git repository at
+#       <https://git.physik.uni-wuerzburg.de/kdotpy/kdotpy>
+#
+#     - As part of a scientific environment, we believe it is reasonable to
+#       expect that you follow the rules of good scientific practice when using
+#       kdotpy. In particular, we expect that you credit the original authors if
+#       you benefit from this program, by citing our work, following the
+#       citation instructions in the file CITATION.md bundled with kdotpy.
+#
+#     - If you make substantial changes to kdotpy, we strongly encourage that
+#       you contribute to the original project by joining our team. If you use
+#       or publish a modified version of this program, you are required to mark
+#       your material in a reasonable way as different from the original
+#       version.
+
+from .bandalign import bandindices
+from .adiabatic import bandindices_adiabatic, bandindices_adiabatic_ll

kdotpy/bandalign/adiabatic.py

@@ -0,0 +1,238 @@
+# kdotpy - k·p theory on a lattice for simulating semiconductor band structures
+# Copyright (C) 2024 The kdotpy collaboration <kdotpy@uni-wuerzburg.de>
+#
+# SPDX-License-Identifier: GPL-3.0-only
+#
+# This file is part of kdotpy.
+#
+# kdotpy is free software: you can redistribute it and/or modify it under the
+# terms of the GNU General Public License as published by the Free Software
+# Foundation, version 3.
+#
+# kdotpy is distributed in the hope that it will be useful, but WITHOUT ANY
+# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
+# A PARTICULAR PURPOSE. See the GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License along with
+# kdotpy. If not, see <https://www.gnu.org/licenses/>.
+#
+# Under Section 7 of GPL version 3 we require you to fulfill the following
+# additional terms:
+#
+#     - We require the preservation of the full copyright notice and the license
+#       in all original files.
+#
+#     - We prohibit misrepresentation of the origin of the original files. To
+#       obtain the original files, please visit the Git repository at
+#       <https://git.physik.uni-wuerzburg.de/kdotpy/kdotpy>
+#
+#     - As part of a scientific environment, we believe it is reasonable to
+#       expect that you follow the rules of good scientific practice when using
+#       kdotpy. In particular, we expect that you credit the original authors if
+#       you benefit from this program, by citing our work, following the
+#       citation instructions in the file CITATION.md bundled with kdotpy.
+#
+#     - If you make substantial changes to kdotpy, we strongly encourage that
+#       you contribute to the original project by joining our team. If you use
+#       or publish a modified version of this program, you are required to mark
+#       your material in a reasonable way as different from the original
+#       version.
+
+import numpy as np
+import sys
+
+from ..config import get_config_bool
+from ..cnp import estimate_charge_neutrality_point
+from ..diagonalization import DiagData
+from ..diagonalization import diagonalization as diag
+from ..diagonalization import lldiagonalization as lldiag
+from ..momentum import Vector, VectorGrid
+from ..parallel import parallel_apply
+
+from .bandalign import bandindices
+
+### ADIABATIC BAND INDEX INITIALIZATION
+def diag_hz_pot(alpha, params, pot = None, **modelopts):
+	"""Thin wrapper around diag.hz_k0"""
+	alpha_val = alpha.value[0] if isinstance(alpha, Vector) else alpha
+	if pot is None:
+		raise TypeError("Argument pot must be an array")
+	ddp = diag.hz_k0(
+		params, pot = alpha_val * pot, bandtype_warning_level = 0, **modelopts)
+	ddp.paramval = alpha if isinstance(alpha, Vector) else Vector(alpha)
+	return ddp
+
+def diag_hz_pot_ll(alpha, ll_mode, ll_max, h_sym, params, pot = None, **modelopts):
+	"""Thin wrapper around lldiag.hll_k0"""
+	alpha_val = alpha.value[0] if isinstance(alpha, Vector) else alpha
+	if pot is None:
+		raise TypeError("Argument pot must be an array")
+	ddp = lldiag.hll_k0(
+		ll_mode, ll_max, h_sym, params, pot = alpha_val * pot,
+		bandtype_warning_level = 0, modelopts = modelopts)
+	ddp.paramval = alpha if isinstance(alpha, Vector) else Vector(alpha)
+	return ddp
+
+def fmt_eival(x):
+	"""String formatting function for bandindices_automatic_debug()"""
+	return "" if x is None else ("%.3f" % x)
+
+def bandindices_adiabatic_debug(filename, diagdata, alphas, b_max=6):
+	"""Write bandindices_adiabatic(_ll) debug output to a file.
+
+	Arguments:
+	filename   String. The filename of the output file
+	diagdata   DiagData instance. Generated by bandindices_adiabatic(_ll).
+	alphas     Numpy array. Values between 0 and 1.
+	b_max      Positive integer. Only include band indices from -b_max to b_max.
+	"""
+	b_idx = [b for b in range(-b_max, b_max + 1) if b != 0]
+	with open(filename, "w") as f:
+		f.write("alpha," + ",".join("%i" % b for b in b_idx) + "\n")
+		for j, alpha in enumerate(alphas):
+			f.write("%g," % alpha)
+			f.write(",".join([fmt_eival(diagdata[j].get_eival((b,))) for b in b_idx]) + "\n")
+
+def bandindices_adiabatic_verbose(diagdata, alphas):
+	"""Verbose output for bandindices_adiabatic(_ll) to stdout"""
+	for j, alpha in enumerate(alphas):
+		e_m1 = diagdata[j].get_eival((-1,))
+		e_p1 = diagdata[j].get_eival((1,))
+		c_m1 = diagdata[j].get_char((-1,))
+		c_p1 = diagdata[j].get_char((1,))
+		print("alpha = %g: CNP between %s (%.2f meV) and %s (%.2f meV)" % (alpha, c_m1, e_m1, c_p1, e_p1))
+
+def bandindices_adiabatic(
+		params, steps = 10, pot = None, num_cpus = 1, modelopts = None,
+		bandalign_opts = None):
+	"""Do band alignment over slowly increasing potential, starting at zero potential
+
+	Since an electrostatic potential can affect the band characters, these may
+	no longer be suitable to estimate the charge neutrality point (CNP).
+	Instead, estimate the CNP for zero potential and then increase it 'slowly'
+	to full	strength, i.e., diagonalize the Hamiltonian H0 + alpha V, where H0
+	is the Hamiltonian without potential and V is the potential. The coefficient
+	alpha is increased from 0 to 1. Then do band alignment over the sequence of
+	DiagDataPoint instances. The result is the DiagDataPoint for alpha = 1 with
+	the	band indices set.
+
+	Arguments:
+	params          PhysParams instance.
+	steps           Integer. The number of intermediate steps. The step size for
+	                alpha is 1 / steps.
+	pot             Array or None. The potential.
+	num_cpus        Integer. Number of processes/threads for parallelization.
+	modelopts       A dict instance. The options for diagonalization.
+	bandalign_opts  A dict instance. The options for band alignment.
+
+	Returns:
+	ddp      DiagDataPoint for H = H0 + V, i.e., alpha = 1. The band indices
+	         (ddp.bindex) are set.
+	"""
+	if modelopts is None:
+		modelopts = {}
+	if bandalign_opts is None:
+		bandalign_opts = {}
+	modelopts1 = modelopts.copy()  # Make a copy so that we can change it safely
+	if 'obs' in modelopts1:
+		del modelopts1['obs']
+	if 'pot' in modelopts1:
+		del modelopts1['pot']
+
+	alphas = np.linspace(0, 1, steps+1)
+	grid = VectorGrid('x', alphas, astype = 'x', prefix = 'a')
+	diagdata = DiagData(parallel_apply(
+		diag_hz_pot, grid, (params, pot), f_kwds = modelopts1,
+		num_processes = num_cpus, propagate_interrupt = True,
+		description = "Calculating bands (k=0)"),
+		grid = grid)
+
+	# If bandalign_opts contains e0 (the location of the charge neutrality
+	# point), use it. Otherwise, get it from estimate_charge_neutrality_point().
+	if 'e0' in bandalign_opts:
+		ba_data = bandindices(diagdata, input_data=diagdata[0], params=params, **bandalign_opts)
+	else:
+		e0 = estimate_charge_neutrality_point(params, data=diagdata[0])
+		ba_data = bandindices(diagdata, e0=e0, input_data=diagdata[0], params=params, **bandalign_opts)
+
+	if get_config_bool('bandindices_adiabatic_debug'):  # debug output (to a file)
+		debug_file = "bandindices-adiabatic.csv"
+		bandindices_adiabatic_debug(debug_file, diagdata, alphas)
+	if 'verbose' in sys.argv:  # verbose output (to stdout)
+		bandindices_adiabatic_verbose(diagdata, alphas)
+
+	# The value of paramval should be reset to 0, as otherwise paramval = 1
+	# can be misinterpreted as B = 1.
+	diagdata[-1].paramval = Vector(0)
+	return diagdata[-1]
+
+def bandindices_adiabatic_ll(
+		ll_mode, ll_max, h_sym, params, steps=10, pot=None, num_cpus=1,
+		modelopts=None, bandalign_opts=None):
+	"""Do band alignment over slowly increasing potential, starting at zero potential, LL version
+
+	This function is for the most part identical to bandindices_adiabatic() and
+	should/could be	merged into it in the future.
+
+	Since an electrostatic potential can affect the band characters, these may
+	no longer be suitable to estimate the charge neutrality point (CNP).
+	Instead, estimate the CNP for zero potential and then increase it 'slowly'
+	to full	strength, i.e., diagonalize the Hamiltonian H0 + alpha V, where H0
+	is the Hamiltonian without potential and V is the potential. The coefficient
+	alpha is increased from 0 to 1. Then do band alignment over the sequence of
+	DiagDataPoint instances. The result is the DiagDataPoint for alpha = 1 with
+	the	band indices set.
+
+	Arguments:
+	ll_mode         String. The Landau level mode, 'legacy', 'sym', or 'full'.
+	ll_max          Integer. The highest Landau level index to consider.
+	h_sym           SymbolicHamiltonian instance.
+	params          PhysParams instance.
+	steps           Integer. The number of intermediate steps. The step size for
+	                alpha is 1 / steps.
+	pot             Array or None. The potential.
+	num_cpus        Integer. Number of processes/threads for parallelization.
+	modelopts       A dict instance. The options for diagonalization.
+	bandalign_opts  A dict instance. The options for band alignment.
+
+	Returns:
+	ddp      DiagDataPoint for H = H0 + V, i.e., alpha = 1. The band indices
+	         (ddp.bindex) are set.
+	"""
+	if modelopts is None:
+		modelopts = {}
+	if bandalign_opts is None:
+		bandalign_opts = {}
+	modelopts1 = modelopts.copy()  # Make a copy so that we can change it safely
+	if 'obs' in modelopts1:
+		del modelopts1['obs']
+	if 'pot' in modelopts1:
+		del modelopts1['pot']
+
+	alphas = np.linspace(0, 1, steps + 1)
+	grid = VectorGrid('x', alphas, astype='x', prefix='a')
+	diagdata = DiagData(parallel_apply(
+		diag_hz_pot_ll, grid, (ll_mode, ll_max, h_sym, params, pot), f_kwds=modelopts1,  # mind different diag-function
+		num_processes=num_cpus, propagate_interrupt=True,
+		description="Calculating bands (k=0)"),
+		grid=grid)
+
+	# If bandalign_opts contains e0 (the location of the charge neutrality
+	# point), use it. Otherwise, get it from estimate_charge_neutrality_point().
+	if 'e0' in bandalign_opts:
+		ba_data = bandindices(diagdata, input_data=diagdata[0], params=params, **bandalign_opts)
+	else:
+		e0 = estimate_charge_neutrality_point(params, data=diagdata[0])
+		ba_data = bandindices(diagdata, e0=e0, input_data=diagdata[0], params=params, **bandalign_opts)
+
+	if get_config_bool('bandindices_adiabatic_debug'):  # debug output (to a file)
+		debug_file = "bandindices-adiabatic.csv"
+		bandindices_adiabatic_debug(debug_file, diagdata, alphas)
+	if 'verbose' in sys.argv:  # verbose output (to stdout)
+		bandindices_adiabatic_verbose(diagdata, alphas)
+
+	# For b-dependence, paramval should be reset to 0, as otherwise data cannot
+	# be interpreted as B = 0.
+	diagdata[-1].paramval = Vector(0)
+	return diagdata[-1]
+

kdotpy/bandalign/bandalign.py

@@ -0,0 +1,310 @@
+# kdotpy - k·p theory on a lattice for simulating semiconductor band structures
+# Copyright (C) 2024 The kdotpy collaboration <kdotpy@uni-wuerzburg.de>
+#
+# SPDX-License-Identifier: GPL-3.0-only
+#
+# This file is part of kdotpy.
+#
+# kdotpy is free software: you can redistribute it and/or modify it under the
+# terms of the GNU General Public License as published by the Free Software
+# Foundation, version 3.
+#
+# kdotpy is distributed in the hope that it will be useful, but WITHOUT ANY
+# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
+# A PARTICULAR PURPOSE. See the GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License along with
+# kdotpy. If not, see <https://www.gnu.org/licenses/>.
+#
+# Under Section 7 of GPL version 3 we require you to fulfill the following
+# additional terms:
+#
+#     - We require the preservation of the full copyright notice and the license
+#       in all original files.
+#
+#     - We prohibit misrepresentation of the origin of the original files. To
+#       obtain the original files, please visit the Git repository at
+#       <https://git.physik.uni-wuerzburg.de/kdotpy/kdotpy>
+#
+#     - As part of a scientific environment, we believe it is reasonable to
+#       expect that you follow the rules of good scientific practice when using
+#       kdotpy. In particular, we expect that you credit the original authors if
+#       you benefit from this program, by citing our work, following the
+#       citation instructions in the file CITATION.md bundled with kdotpy.
+#
+#     - If you make substantial changes to kdotpy, we strongly encourage that
+#       you contribute to the original project by joining our team. If you use
+#       or publish a modified version of this program, you are required to mark
+#       your material in a reasonable way as different from the original
+#       version.
+
+import numpy as np
+import sys
+
+from ..cnp import estimate_charge_neutrality_point
+from ..types import DiagDataPoint
+
+from .base import BandAlignData, EnergyOutOfRangeError
+from .base import bandalign, bandalign2d, bandalign_bulk
+from .base import diagdatapoint_to_bandalignpoint, eival_e0_to_bandaligndata
+from .csvi import bandindices_from_file
+
+
+def bandindices_ddp_input(ddp, gridvar=None, e0=None, e0_relax=False):
+	"""Extract a BandAlignData with a single BandAlignPoint from a DiagDataPoint instance"""
+	if ddp.bindex is not None:
+		p0 = diagdatapoint_to_bandalignpoint(ddp, gridvar=gridvar)
+		ba_data = None if p0 is None else BandAlignData([p0])
+	else:  # Handles both cases, e0 = value and e0 = None
+		x0 = ddp.k if gridvar in ['k', ''] else ddp.paramval
+		ba_data = eival_e0_to_bandaligndata(ddp.eival, e0, x0=x0, e0_relax=e0_relax)
+		# Catch EnergyOutOfRangeError in bandindices_worker().
+	return ba_data
+
+
+### BAND INDICES INTERFACE ###
+def bandindices_worker(
+	data, input_data = None, e0 = None, k0 = None, params = None, g0 = None,
+	component = None, e0_relax = False, auto_cnp = True):
+	"""Get band indices (worker function)
+	This function prepares data for band alignment, and performs the appropriate
+	extrapolations in order to try and fill in the band indices for all points
+	in the input data.
+
+	Arguments:
+	data         DiagData instance. Result from diagonalization functions, which
+	             may be for a multi-dimensional grid.
+	input_data   BandAlignData instance, DiagDataPoint instance or None. If set,
+	             start with the band indices already defined there. If None,
+	             infer band indices from e0.
+	e0           Float or None. Energy where to 'pin' the band indices to. By
+	             default for g0 = 0), this is the energy neutral gap, between
+	             bands -1 and 1. If both e0 and input_data are not None, then e0
+	             is prioritized.
+	k0           Vector instance or None. Where to apply the energy e0 and start
+	             the band alignment. If None, use the zero point of data.
+	params       PhysParams instance.
+	g0           Integer. Gap index at energy e0. The band indices below and
+		         above the gap are set to -1 and 1 if g0 == 0, g0 - 1 and g0 if
+		         g0 < 0, and g0 and g0 + 1 if g0 > 0. Only affects the result
+		         when input_data is None and e0 is given.
+	component    String or None. Vector component that is used as 'variable'.
+	             For example, 'kx'.
+	e0_relax     True or False. If False (default), require that both the
+	             energies above and below the gap must be defined. If True,
+	             allow one to be undefined. Applies only to 'pinning' to e0.
+	auto_cnp     True or False. If True, try to determine the CNP if e0 has not
+	             been specified. If False, do not attempt to calculate the CNP.
+
+	Returns:
+	ba_data   BandAlignData instance. Contains the band indices for as many data
+	          points as possible. On failure, return None.
+	"""
+	if len(data) == 0:
+		sys.stderr.write("Warning (bandindices_worker): No data.\n")
+		return None
+
+	# Bulk mode, except bulk LL mode. If the data is from bulk LL mode, e0 is
+	# given explicitly, so we use e0 as a way to detect this mode.
+	if params is not None and params.nz == 1 and e0 is None:
+		return bandalign_bulk(data, params=params)
+
+	if k0 is None and isinstance(input_data, DiagDataPoint):
+		data_k0, k0 = data.find(input_data.k, input_data.paramval, return_index=True)
+		if data_k0 is None:
+			sys.stderr.write("ERROR (bandindices_worker): Argument input_data is a DiagDataPoint outside the DiagData instance.\n")
+			input_data = None
+	elif k0 is None:
+		data_k0, k0 = data.get_zero_point(return_index = True)
+	elif isinstance(k0, (float, np.floating, tuple)):
+		data_k0, k0 = data.find(k0, return_index = True)
+	elif isinstance(k0, (int, np.integer)):
+		if k0 < 0 or k0 >= len(data):
+			raise IndexError("Invalid k index.")
+		data_k0 = data[k0]
+	else:
+		raise TypeError("Invalid type for k0.")
+	if data_k0 is None:
+		sys.stderr.write("Warning (bandindices_worker): Anchor point for alignment could not be determined. Using alternative base point.\n")
+		data_k0, k0 = data.get_base_point(return_index = True)
+		auto_cnp = False
+
+	## Determine whether data has a single LL index
+	llindices = data.get_all_llindex()
+	llindex = None
+	if llindices is None or len(llindices) == 0:
+		pass
+	elif len(llindices) == 1:
+		llindex = llindices[0]
+	else:
+		sys.stderr.write("Warning (bandindices_worker): Data point at zero is a mixture of different LL indices.\n")
+	ef_gap_message = (llindex is None) or (llindex == 1)
+
+	## If e0 is not defined, try to get it from estimate_charge_neutrality_point()
+	if e0 is None and params is not None and auto_cnp:
+		cnp_data = input_data if isinstance(input_data, DiagDataPoint) else data_k0
+		e0 = estimate_charge_neutrality_point(params, data=cnp_data, print_gap_message=ef_gap_message)
+		g0 = 0  # The result from estimate_charge_neutrality_point() always refers to the CNP
+
+	## Prepare: From input_data, define the initial BandAlignData (ba_data)
+	if input_data is not None and not isinstance(input_data, (BandAlignData, DiagDataPoint)):
+		raise TypeError("Argument input_data must be a BandAlignData instance, DiagDataPoint instance, or None")
+	if isinstance(input_data, DiagDataPoint) and e0 is None:
+		try:
+			ba_data = bandindices_ddp_input(input_data, gridvar=data.gridvar, e0_relax=e0_relax)
+		except EnergyOutOfRangeError:
+			sys.stderr.write("ERROR (bandindices_worker): Band alignment failed, because zero energy is out of range.\n")
+			ba_data = None
+	elif isinstance(input_data, BandAlignData):  # BandAlignData: use input itself
+		ba_data = input_data
+	else:
+		x0 = data_k0.k if data.gridvar in ['k', ''] else data_k0.paramval
+		try:
+			# Note: e0 may be a numerical value or None
+			ba_data = eival_e0_to_bandaligndata(data_k0.eival, e0, g0=g0, x0=x0, e0_relax=e0_relax)
+		except EnergyOutOfRangeError:
+			sys.stderr.write("ERROR (bandindices_worker): Band alignment failed, because zero energy is out of range.\n")
+			return None
+
+	if ba_data is None:
+		sys.stderr.write("Warning (bandindices_worker): Failed.\n")
+		return None
+
+	## For low LLs (llindex = -2, -1, 0), redefine band indices based on e0
+	## Otherwise the band indices may misalign because of non-matching eigenvalues
+	if llindex in [-2, -1, 0] and len(ba_data) == 1:
+		x0 = data_k0.k if data.gridvar in ['k', ''] else data_k0.paramval
+		p0 = ba_data.get(x0)
+		if p0 is not None:
+			try:
+				p1 = p0.match_gap(data_k0.eival)
+			except ValueError:
+				# With a single precision solver, the default accuracy can be
+				# too strict and no match occurs. Retry with lower accuracy.
+				p1 = p0.match_gap(data_k0.eival, accuracy=1e-3)
+			ba_data = BandAlignData([p1])
+		else:
+			sys.stderr.write("Warning (bandindices_worker): Cannot not match energy eigenvalues for LL %i. Beware that densities may be incorrect.\n")
+
+	## Align bands and set data
+	if not isinstance(data.shape, tuple):
+		raise TypeError("Attribute data.shape must be a tuple")
+	dim = len(data.shape)
+	if dim == 1:  # 1D grid (linear)
+		if component is None and data.grid is not None:
+			component = data.grid.var[0]
+
+		ba_data = bandalign(data, ba_data=ba_data, component=component)
+		return ba_data
+	elif dim == 2:  # 2D grid; common code for polar and cartesian arrangements
+		components = [None, None] if data.grid is None else data.grid.var
+
+		ba_data = bandalign2d(data, ba_data=ba_data, components=components)
+
+		return ba_data
+	elif dim == 3:  # 3D grid; we shouldn't end up here in bulk mode
+		raise RuntimeError("For 3-dim data, the dedicated bulk mode must be used")
+	else:
+		raise ValueError("Data must be of 1, 2, or 3 dimensions")
+
+def bandindices_retry(data, params = None, e0 = None, **kwds):
+	"""Retry band index calculation.
+
+	If the band index calculation fails, retry at slightly different energies.
+
+	Arguments:
+	data         DiagData instance. Result from diagonalization functions, which
+	             may be for a multi-dimensional grid.
+	params       PhysParams instance.
+	e0           Float or None. Energy where to 'pin' the band indices to. By
+	             default for g0 = 0), this is the energy neutral gap, between
+	             bands -1 and 1. If both e0 and input_data are not None, then e0
+	             is prioritized.
+	**kwds       Keyword arguments passed to bandindices_worker(), i.e., band
+	             alignment options.
+
+	Returns:
+	b_idx     BandAlignData instance. Contains the band indices for as many data
+	          points as possible. On failure, return None.
+	e1        Float or None. If successful, the energy where the band index
+	          calculation succeeded. On failure, return None.
+	"""
+	if e0 is None:
+		b_idx = bandindices_worker(data, params = params, e0 = None, **kwds)
+		return b_idx
+	n = 0
+	for e1 in e0 + np.array([0.0, 1.0, -1.0, 0.5, -0.5, 2.0, -2.0]):
+		b_idx = bandindices_worker(data, params = params, e0 = e1, **kwds)
+		n += 1
+		if b_idx is not None:
+			if n != 1:
+				sys.stderr.write("Warning (bandindices_retry): Band indices were found successfully at target energy %s.\n" % e1)
+			return b_idx
+	sys.stderr.write("Warning (bandindices_retry): Band indices were not found after %i attempts.\n" % n)
+	return None
+
+def bandindices(data, e0 = None, g0 = None, from_file = None, retry = False, do_apply = True, **kwds):
+	"""Do band alignment. Wrapper function for several other functions defined in bandalign.py.
+
+	data         DiagData instance.
+	e0           Float or None. Energy where to 'pin' the band indices to. By
+	             default for g0 = 0), this is the energy neutral gap, between
+	             bands -1 and 1. This value takes precedence above input_data,
+	             if that is also defined in **kwds.
+	g0           Integer. Gap index at energy e0. The band indices below and
+		         above the gap are set to -1 and 1 if g0 == 0, g0 - 1 and g0 if
+		         g0 < 0, and g0 and g0 + 1 if g0 > 0.
+	from_file    String or None. Filename for extracting band index information.
+	             If None, do not use a file.
+	retry        True or False. If True, try to do the alignment for slightly
+	             different energies. This used to be the default for
+	             kdotpy-merge.py, but is probably not needed any more.
+	do_apply     True or False. If True, fill in the band indices into the
+	             DiagData instance data. If False, only return the result.
+	**kwds       Keyword arguments passed on to bandindices_worker().
+
+	Returns:
+	ba_data      BandAlignData instance, dict of BandAlignData instances, or
+	             None. The value None indicates failure of band alignment. For
+	             LL mode, return a dict, otherwise a single BandAlignData
+	             instance.
+	"""
+	# Check whether the data has LL indices
+	ll_idx = data.get_all_llindex()
+	ll = ll_idx is not None
+
+	if from_file is not None:
+		ba_data = bandindices_from_file(from_file)
+		if ll:  # split by LL index
+			for lln in ba_data:
+				data_lln = data.select_llindex(lln)
+				ba_data[lln] = bandindices_worker(data_lln, e0 = None, e0_relax = (lln < 1), input_data = ba_data[lln])
+		else:
+			ba_data = bandindices_worker(data, e0 = None, input_data = ba_data)
+	else:
+		bandindices_fn = bandindices_retry if retry else bandindices_worker
+		if ll:  # split by LL index
+			ba_data = {}
+			for lln in ll_idx:
+				data_lln = data.select_llindex(lln)
+				ba_data[lln] = bandindices_fn(data_lln, e0 = e0, g0 = g0, e0_relax = (lln < 1), **kwds)
+		else:
+			ba_data = bandindices_fn(data, e0 = e0, g0 = g0, **kwds)
+
+	if do_apply:
+		data.reset_bindex()
+		if ll and isinstance(ba_data, dict):
+			for lln in ba_data:
+				if isinstance(ba_data[lln], BandAlignData):
+					ba_data[lln].apply_to(data, llindex = lln)
+				elif ba_data[lln] is not None:
+					raise TypeError("Value should be a BandAlignData instance or None")
+					# Possible fallback: data.set_bindex(ba_data[lln], llindex = lln)
+		elif isinstance(ba_data, BandAlignData):
+			ba_data.apply_to(data)
+		elif ba_data is not None:
+			raise TypeError("Value should be a BandAlignData instance or None")
+			# Possible fallback: data.set_bindex(ba_data)
+
+	return ba_data
+