Source code for bands_inspect.kpoints._mesh

# -*- coding: utf-8 -*-

# (c) 2017-2019, ETH Zurich, Institut fuer Theoretische Physik
# Author: Dominik Gresch <>
Defines the data class for a regular k-point mesh.

import types
import itertools

import numpy as np
from fsc.export import export
from fsc.hdf5_io import subscribe_hdf5

from ._base import KpointsBase

[docs]@export @subscribe_hdf5('bands_inspect.kpoints_mesh', extra_tags=('kpoints_mesh', )) class KpointsMesh(KpointsBase, types.SimpleNamespace): r""" Defines k-points on a regular mesh. :param mesh: Defines the grid size (number of different k-point values) for each dimension. :type mesh: list :param offset: Offset added to the k-point values. If nothing is given, the grid is aligned at the :math:`\Gamma` - point. :type offset: list """ def __init__(self, mesh, offset=None): mesh = tuple(int(m) for m in mesh) if offset is None: offset = np.zeros_like(mesh) else: offset = np.array(offset) if len(offset) != len(mesh): raise ValueError( "Length of 'offset' ({}) does not match the length of 'mesh' ({})." .format(offset, mesh) ) self.mesh = mesh self.offset = offset @property def kpoints_explicit(self): res = np.array( list( itertools.product( *[np.linspace(0, 1, m, endpoint=False) for m in self.mesh] ) ) ) res += self.offset res %= 1 res.flags.writeable = False return res
[docs] def to_hdf5(self, hdf5_handle): hdf5_handle['mesh'] = self.mesh hdf5_handle['offset'] = self.offset
[docs] @classmethod def from_hdf5(cls, hdf5_handle): return cls( mesh=hdf5_handle['mesh'][()], offset=hdf5_handle['offset'][()] )