def test_custom_units(self):
matplotlib_bands(self.bands,
pyplot.gca(),
energy_units=2 * Ry,
energy_units_name="Hartree")
assert pyplot.gca().get_yaxis().get_label().get_text().endswith(
"(Hartree)")
def test_plot_weights_size(self):
rlc = matplotlib_bands(self.bands,
pyplot.gca(),
weights_size=self.weights)
a = rlc.get_linewidth()
b = self.weights
assert a[0] == 0.5 * (b[0, 0] + b[1, 0])
assert a[-1] == 0.5 * (b[-2, -1] + b[-1, -1])
def test_plot_weights_color(self):
rlc = matplotlib_bands(self.bands,
pyplot.gca(),
weights_color=self.weights)
a = rlc.get_array()
b = self.weights
assert a[0] == 0.5 * (b[0, 0] + b[1, 0])
assert a[-1] == 0.5 * (b[-2, -1] + b[-1, -1])
def _test_plot(self, units):
rlc = matplotlib_bands(self.bands, pyplot.gca(), units = units)
axes = pyplot.gcf().axes
assert len(axes) == 1
axes = axes[0]
lc = axes.findobj(LineCollection)
assert len(lc) == 1
lc = lc[0]
assert lc == rlc
segments = lc.get_segments()
assert len(segments) == (30*3-3)*3
testing.assert_equal(axes.get_ylim(), numpy.array((0,3))*eV/getattr(numericalunits, units))
assert axes.get_yaxis().get_label().get_text().endswith("("+units+")")
def _test_plot(self, units):
rlc = matplotlib_bands(self.bands, pyplot.gca(), energy_units=units)
axes = pyplot.gcf().axes
assert len(axes) == 1
axes = axes[0]
lc = axes.findobj(LineCollection)
assert len(lc) == 1
lc = lc[0]
assert lc == rlc
segments = lc.get_segments()
assert len(segments) == (30 * 3 - 3) * 3
testing.assert_allclose(
axes.get_ylim(),
numpy.array((-0.15, 3.15)) * eV / getattr(numericalunits, units))
assert axes.get_yaxis().get_label().get_text().endswith("(" + units +
")")
def test_huge_bands(self):
matplotlib_bands(self.huge_bands, pyplot.gca())
axes = pyplot.gca()
y = axes.get_ylim()
assert y[0] > -2 and y[0] < -1
assert y[1] > 3 and y[1] < 4
def test_plot_weights_error(self):
with self.assertRaises(TypeError):
matplotlib_bands(self.bands,
pyplot.gca(),
weights=self.weights[..., numpy.newaxis])
def test_plot_weights_error(self):
with self.assertRaises(TypeError):
matplotlib_bands(self.bands, pyplot.gca(), weights = self.weights[...,numpy.newaxis])
from dfttools.simple import parse
from dfttools import presentation
import numpy
from matplotlib import pyplot
with open("plot.py.data",'r') as f:
# Retrieve the last band structure from the file
bands = parse(f, "band-structure")[-1]
# Convert to a grid
grid = bands.as_grid()
# Interpolate
kp_path = numpy.linspace(0,1)[:,numpy.newaxis] * ((1./3,2./3,0),)
bands = grid.interpolate_to_cell(kp_path)
# Plot
presentation.matplotlib_bands(bands, pyplot.gca())
pyplot.show()
basis,
kp,
numpy.zeros((100,2), dtype = numpy.float64),
)
# Calculate graphene band
k = bands.cartesian()*numpy.pi/3.**.5*2
e = (1+4*numpy.cos(k[...,1])**2 + 4*numpy.cos(k[...,1])*numpy.cos(k[...,0]*3.**.5))**.5*eV
# Set the band values
bands.values[...,0] = -e
bands.values[...,1] = e
# Assign some weights
weights = bands.values.copy()
weights -= weights.min()
weights /= weights.max()
# Prepare axes
ax_left = pyplot.subplot2grid((1,3), (0, 0), colspan=2)
ax_right = pyplot.subplot2grid((1,3), (0, 2))
# Plot bands
p = presentation.matplotlib_bands(bands,ax_left,weights = weights)
presentation.matplotlib_bands_density(bands, ax_right, 100, orientation = 'portrait')
presentation.matplotlib_bands_density(bands, ax_right, 100, orientation = 'portrait', weights = weights, use_fill = True, color = "#AAAAFF")
ax_right.set_ylabel('')
pyplot.colorbar(p)
pyplot.show()
from dfttools.simple import parse
from dfttools import presentation
from matplotlib import pyplot
with open("plot.py.data",'r') as f:
# Read bands data
bands = parse(f, "band-structure")
# Prepare axes
ax_left = pyplot.subplot2grid((1,3), (0, 0), colspan=2)
ax_right = pyplot.subplot2grid((1,3), (0, 2))
# Plot bands
presentation.matplotlib_bands(bands,ax_left)
presentation.matplotlib_bands_density(bands, ax_right, 100, orientation = 'portrait')
ax_right.set_ylabel('')
pyplot.show()
def test_plot_weights_color(self):
rlc = matplotlib_bands(self.bands, pyplot.gca(), weights_color = self.weights)
a = rlc.get_array()
b = self.weights
assert a[0] == 0.5*(b[0,0]+b[1,0])
assert a[-1] == 0.5*(b[-2,-1]+b[-1,-1])
def test_unknown_units(self):
matplotlib_bands(self.bands, pyplot.gca(), units = 2*Ry)
assert pyplot.gca().get_yaxis().get_label().get_text() == 'Energy'
def test_custom_units(self):
matplotlib_bands(self.bands, pyplot.gca(), units = 2*Ry, units_name = "Hartree")
assert pyplot.gca().get_yaxis().get_label().get_text().endswith("(Hartree)")
def test_huge_bands(self):
matplotlib_bands(self.huge_bands, pyplot.gca())
axes = pyplot.gca()
y = axes.get_ylim()
assert y[0]>-2 and y[0]<-1
assert y[1]>3 and y[1]<4
from dfttools.parsers.openmx import bands
from dfttools import presentation
from matplotlib import pyplot
with open("plot.py.data",'r') as f:
# Read bands data
b = bands(f.read()).bands()
# Plot bands
presentation.matplotlib_bands(b,pyplot.gca())
pyplot.show()
# Set the band values
bands.values[..., 0] = -e
bands.values[..., 1] = e
# Assign some weights
weights = bands.values.copy()
weights -= weights.min()
weights /= weights.max()
# Prepare axes
ax_left = pyplot.subplot2grid((1, 3), (0, 0), colspan=2)
ax_right = pyplot.subplot2grid((1, 3), (0, 2))
# Plot bands
p = presentation.matplotlib_bands(bands, ax_left, weights=weights)
presentation.matplotlib_bands_density(bands,
ax_right,
100,
orientation='portrait')
presentation.matplotlib_bands_density(bands,
ax_right,
100,
orientation='portrait',
weights=weights,
use_fill=True,
color="#AAAAFF")
ax_right.set_ylabel('')
pyplot.colorbar(p)
pyplot.show()
def test_unknown_units(self):
matplotlib_bands(self.bands, pyplot.gca(), energy_units=2 * Ry)
assert pyplot.gca().get_yaxis().get_label().get_text() == 'Energy'
from dfttools.simple import parse
from dfttools import presentation
from matplotlib import pyplot
with open("plot.py.data",'r') as f:
# Read bands data
bands = parse(f, "band-structure")[0]
# Prepare axes
ax_left = pyplot.subplot2grid((1,3), (0, 0), colspan=2)
ax_right = pyplot.subplot2grid((1,3), (0, 2))
# Plot bands
presentation.matplotlib_bands(bands,ax_left)
presentation.matplotlib_bands_density(bands, ax_right, 100, orientation = 'portrait')
ax_right.set_ylabel('')
pyplot.show()
def test_plot_weights_size(self):
rlc = matplotlib_bands(self.bands, pyplot.gca(), weights_size = self.weights)
a = rlc.get_linewidth()
b = self.weights
assert a[0] == 0.5*(b[0,0]+b[1,0])
assert a[-1] == 0.5*(b[-2,-1]+b[-1,-1])
