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import warnings
from math import pi, sin, cos
import numpy as np
def bz_vertices(icell, dim=3):
"""See https://xkcd.com/1421 ..."""
from scipy.spatial import Voronoi
icell = icell.copy()
if dim < 3:
icell[2, 2] = 1e-3
if dim < 2:
icell[1, 1] = 1e-3
I = (np.indices((3, 3, 3)) - 1).reshape((3, 27))
G = np.dot(icell.T, I).T
vor = Voronoi(G)
bz1 = []
for vertices, points in zip(vor.ridge_vertices, vor.ridge_points):
if -1 not in vertices and 13 in points:
normal = G[points].sum(0)
normal /= (normal**2).sum()**0.5
bz1.append((vor.vertices[vertices], normal))
return bz1
def bz_plot(cell, vectors=False, paths=None, points=None,
elev=None, scale=1, interactive=False,
pointstyle=None, ax=None, show=False):
import matplotlib.pyplot as plt
if ax is None:
fig = plt.gcf()
dimensions = cell.rank
assert dimensions > 0, 'No BZ for 0D!'
if dimensions == 3:
from mpl_toolkits.mplot3d import Axes3D
from mpl_toolkits.mplot3d import proj3d
from matplotlib.patches import FancyArrowPatch
Axes3D # silence pyflakes
class Arrow3D(FancyArrowPatch):
def __init__(self, xs, ys, zs, *args, **kwargs):
FancyArrowPatch.__init__(self, (0, 0), (0, 0), *args, **kwargs)
self._verts3d = xs, ys, zs
def draw(self, renderer):
xs3d, ys3d, zs3d = self._verts3d
xs, ys, zs = proj3d.proj_transform(xs3d, ys3d,
zs3d, ax.axes.M)
self.set_positions((xs[0], ys[0]), (xs[1], ys[1]))
FancyArrowPatch.draw(self, renderer)
# FIXME: Compatibility fix for matplotlib 3.5.0: Handling of 3D
# artists have changed and all 3D artists now need
# "do_3d_projection". Since this class is a hack that manually
# projects onto the 3D axes we don't need to do anything in this
# method. Ideally we shouldn't resort to a hack like this.
def do_3d_projection(self, *_, **__):
return 0
azim = pi / 5
elev = elev or pi / 6
x = sin(azim)
y = cos(azim)
view = [x * cos(elev), y * cos(elev), sin(elev)]
if ax is None:
ax = fig.add_subplot(projection='3d')
elif dimensions == 2:
# 2d in xy
assert all(abs(cell[2][0:2]) < 1e-6) and all(abs(cell.T[2]
[0:2]) < 1e-6)
ax = plt.gca()
cell = cell.copy()
else:
# 1d in x
assert (all(abs(cell[2][0:2]) < 1e-6) and
all(abs(cell.T[2][0:2]) < 1e-6) and
abs(cell[0][1]) < 1e-6 and abs(cell[1][0]) < 1e-6)
ax = plt.gca()
cell = cell.copy()
icell = cell.reciprocal()
kpoints = points
bz1 = bz_vertices(icell, dim=dimensions)
maxp = 0.0
minp = 0.0
if dimensions == 1:
x = np.array([-0.5 * icell[0, 0],
0.5 * icell[0, 0],
-0.5 * icell[0, 0]])
y = np.array([0, 0, 0])
ax.plot(x, y, c='k', ls='-')
maxp = icell[0, 0]
else:
for points, normal in bz1:
x, y, z = np.concatenate([points, points[:1]]).T
if dimensions == 3:
if np.dot(normal, view) < 0 and not interactive:
ls = ':'
else:
ls = '-'
ax.plot(x, y, z, c='k', ls=ls)
elif dimensions == 2:
ax.plot(x, y, c='k', ls='-')
maxp = max(maxp, points.max())
minp = min(minp, points.min())
def draw_axis3d(ax, vector):
ax.add_artist(Arrow3D(
[0, vector[0]],
[0, vector[1]],
[0, vector[2]],
mutation_scale=20,
arrowstyle='-|>',
color='k',
))
def draw_axis2d(ax, x, y):
ax.arrow(0, 0, x, y,
lw=1, color='k',
length_includes_head=True,
head_width=0.03,
head_length=0.05)
if vectors:
if dimensions == 3:
for i in range(3):
draw_axis3d(ax, vector=icell[i])
maxp = max(maxp, 0.6 * icell.max())
elif dimensions == 2:
for i in range(2):
draw_axis2d(ax, icell[i, 0], icell[i, 1])
maxp = max(maxp, icell.max())
else:
draw_axis2d(ax, icell[0, 0], 0)
maxp = max(maxp, icell.max())
if paths is not None:
for names, points in paths:
x, y, z = np.array(points).T
if dimensions == 3:
ax.plot(x, y, z, c='r', ls='-', marker='.')
elif dimensions in [1, 2]:
ax.plot(x, y, c='r', ls='-')
for name, point in zip(names, points):
x, y, z = point
if name == 'G':
name = '\\Gamma'
elif len(name) > 1:
import re
m = re.match(r'^(\D+?)(\d*)$', name)
if m is None:
raise ValueError('Bad label: {}'.format(name))
name, num = m.group(1, 2)
if num:
name = '{}_{{{}}}'.format(name, num)
if dimensions == 3:
ax.text(x, y, z, '$\\mathrm{' + name + '}$',
ha='center', va='bottom', color='g')
elif dimensions == 2:
ha_s = ['right', 'left', 'right']
va_s = ['bottom', 'bottom', 'top']
ha = ha_s[int(np.sign(x))]
va = va_s[int(np.sign(y))]
if abs(z) < 1e-6:
ax.text(x, y, '$\\mathrm{' + name + '}$',
ha=ha, va=va, color='g',
zorder=5)
else:
if abs(y) < 1e-6 and abs(z) < 1e-6:
ax.text(x, y, '$\\mathrm{' + name + '}$',
ha='center', va='bottom', color='g',
zorder=5)
if kpoints is not None:
kw = {'c': 'b'}
if pointstyle is not None:
kw.update(pointstyle)
for p in kpoints:
if dimensions == 3:
ax.scatter(p[0], p[1], p[2], **kw)
elif dimensions == 2:
ax.scatter(p[0], p[1], zorder=4, **kw)
else:
ax.scatter(p[0], 0, zorder=4, **kw)
ax.set_axis_off()
if dimensions in [1, 2]:
ax.autoscale_view(tight=True)
s = maxp * 1.05
ax.set_xlim(-s, s)
ax.set_ylim(-s, s)
ax.set_aspect('equal')
if dimensions == 3:
# ax.set_aspect('equal') <-- won't work anymore in 3.1.0
ax.view_init(azim=azim / pi * 180, elev=elev / pi * 180)
# We want aspect 'equal', but apparently there was a bug in
# matplotlib causing wrong behaviour. Matplotlib raises
# NotImplementedError as of v3.1.0. This is a bit unfortunate
# because the workarounds known to StackOverflow and elsewhere
# all involve using set_aspect('equal') and then doing
# something more.
#
# We try to get square axes here by setting a square figure,
# but this is probably rather inexact.
fig = ax.get_figure()
xx = plt.figaspect(1.0)
fig.set_figheight(xx[1])
fig.set_figwidth(xx[0])
# oldlibs tests with matplotlib 2.0.0 say we have no set_proj_type:
if hasattr(ax, 'set_proj_type'):
ax.set_proj_type('ortho')
minp0 = 0.9 * minp # Here we cheat a bit to trim spacings
maxp0 = 0.9 * maxp
ax.set_xlim3d(minp0, maxp0)
ax.set_ylim3d(minp0, maxp0)
ax.set_zlim3d(minp0, maxp0)
if hasattr(ax, 'set_box_aspect'):
ax.set_box_aspect([1, 1, 1])
else:
msg = ('Matplotlib axes have no set_box_aspect() method. '
'Aspect ratio will likely be wrong. '
'Consider updating to Matplotlib >= 3.3.')
warnings.warn(msg)
if show:
plt.show()
return ax
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