def test_bz_plot(self):
fig, ax = plot_ellipsoid(self.hessian,
self.center,
lattice=self.rec_latt)
plot_brillouin_zone(self.rec_latt,
lines=self.kpath,
labels=self.labels,
kpoints=self.points,
ax=ax,
show=False)
def plot(self, ax=None, **kwargs):
from pymatgen.electronic_structure.plotter import plot_brillouin_zone
fold = False
if self.is_path:
labels = {k.name: k.frac_coords for k in self if k.name}
frac_coords_lines = [self.frac_coords[line] for line in self.lines]
return plot_brillouin_zone(self.reciprocal_lattice, lines=frac_coords_lines, labels=labels,
ax=ax, fold=fold, **kwargs)
else:
# Not sure this works, I got points outside of the BZ in a simple with Si and Gamm-centered 8x8x8.
# Don't know if it's a bug in matplotlib or plot_brillouin_zone.
#print(self.frac_coords)
return plot_brillouin_zone(self.reciprocal_lattice, kpoints=self.frac_coords,
ax=ax, fold=fold, **kwargs)
def plot(self, ax=None, **kwargs):
from pymatgen.electronic_structure.plotter import plot_brillouin_zone
fold = False
if self.is_path:
labels = {k.name: k.frac_coords for k in self if k.name}
frac_coords_lines = [self.frac_coords[line] for line in self.lines]
return plot_brillouin_zone(self.reciprocal_lattice, lines=frac_coords_lines, labels=labels,
ax=ax, fold=fold, **kwargs)
else:
# Not sure this works, I got points outside of the BZ in a simple with Si and Gamm-centered 8x8x8.
# Don't know if it's a bug in matplotlib or plot_brillouin_zone.
#print(self.frac_coords)
return plot_brillouin_zone(self.reciprocal_lattice, kpoints=self.frac_coords,
ax=ax, fold=fold, **kwargs)
def get_kpath_plot(self, **kwargs):
"""
Gives the plot (as a matplotlib object) of the symmetry line path in
the Brillouin Zone.
Returns:
`matplotlib` figure.
================ ====================================================
kwargs Meaning
================ ====================================================
title Title of the plot (Default: None).
show True to show the figure (default: True).
savefig 'abc.png' or 'abc.eps' to save the figure to a file.
size_kwargs Dictionary with options passed to fig.set_size_inches
example: size_kwargs=dict(w=3, h=4)
tight_layout True if to call fig.tight_layout (default: False)
================ ====================================================
"""
lines = [[self.kpath['kpoints'][k] for k in p]
for p in self.kpath['path']]
return plot_brillouin_zone(bz_lattice=self._prim_rec,
lines=lines,
labels=self.kpath['kpoints'],
**kwargs)
def plot_brillouin(self):
"""
plot the Brillouin zone
"""
# get labels and lines
labels = {}
for q in self._bs.qpoints:
if q.label:
labels[q.label] = q.frac_coords
lines = []
for b in self._bs.branches:
lines.append([self._bs.qpoints[b['start_index']].frac_coords,
self._bs.qpoints[b['end_index']].frac_coords])
plot_brillouin_zone(self._bs.lattice_rec, lines=lines, labels=labels)
def plot_brillouin(self):
"""
plot the Brillouin zone
"""
# get labels and lines
labels = {}
for q in self._bs.qpoints:
if q.label:
labels[q.label] = q.frac_coords
lines = []
for b in self._bs.branches:
lines.append([self._bs.qpoints[b['start_index']].frac_coords,
self._bs.qpoints[b['end_index']].frac_coords])
plot_brillouin_zone(self._bs.lattice_rec, lines=lines, labels=labels)
def brillplot(filenames=None,
prefix=None,
directory=None,
width=6,
height=6,
fonts=None,
image_format="pdf",
dpi=400):
"""Generate plot of first brillouin zone from a band-structure calculation.
Args:
filenames (:obj:`str` or :obj:`list`, optional): Path to input files.
Vasp:
Use vasprun.xml or vasprun.xml.gz file.
image_format (:obj:`str`, optional): The image file format. Can be any
format supported by matplotlib, including: png, jpg, pdf, and svg.
Defaults to pdf.
dpi (:obj:`int`, optional): The dots-per-inch (pixel density) for the
image.
"""
if not filenames:
filenames = find_vasprun_files()
elif isinstance(filenames, str):
filenames = [filenames]
bandstructures = []
for vr_file in filenames:
vr = BSVasprun(vr_file)
bs = vr.get_band_structure(line_mode=True)
bandstructures.append(bs)
bs = get_reconstructed_band_structure(bandstructures)
labels = {}
for k in bs.kpoints:
if k.label:
labels[k.label] = k.frac_coords
lines = []
for b in bs.branches:
lines.append([
bs.kpoints[b['start_index']].frac_coords,
bs.kpoints[b['end_index']].frac_coords
])
plt = pretty_plot_3d(width, height, dpi=dpi, fonts=fonts)
fig = plot_brillouin_zone(bs.lattice_rec,
lines=lines,
labels=labels,
ax=plt.gca())
basename = "brillouin.{}".format(image_format)
filename = "{}_{}".format(prefix, basename) if prefix else basename
if directory:
filename = os.path.join(directory, filename)
fig.savefig(filename, format=image_format, dpi=dpi, bbox_inches="tight")
return plt
def get_kpath_plot(self, **kwargs):
"""
Gives the plot (as a matplotlib object) of the symmetry line path in
the Brillouin Zone.
Returns:
`matplotlib` figure.
================ ====================================================
kwargs Meaning
================ ====================================================
title Title of the plot (Default: None).
show True to show the figure (default: True).
savefig 'abc.png' or 'abc.eps' to save the figure to a file.
size_kwargs Dictionary with options passed to fig.set_size_inches
example: size_kwargs=dict(w=3, h=4)
tight_layout True if to call fig.tight_layout (default: False)
================ ====================================================
"""
lines = [[self.kpath['kpoints'][k] for k in p] for p in self.kpath['path']]
return plot_brillouin_zone(bz_lattice=self._prim_rec, lines=lines, labels=self.kpath['kpoints'], **kwargs)
def test_bz_plot(self):
fig, ax = plot_ellipsoid(self.hessian, self.center, lattice=self.rec_latt)
plot_brillouin_zone(self.rec_latt, lines=self.kpath, labels=self.labels, kpoints=self.points, ax=ax, show=False)
