Example #1
0
    def test_plot_grid(self):
        matplotlib_bands_density(self.grid,
                                 pyplot.gca(),
                                 100,
                                 energy_range=(-3, 3),
                                 show_fermi=False)
        matplotlib_bands_density(self.grid,
                                 pyplot.gca(),
                                 100,
                                 energy_range=(-3, 3),
                                 method='gaussian',
                                 show_fermi=False)

        l = list(i for i in pyplot.gca().get_children()
                 if isinstance(i, Line2D))
        assert len(l) == 2

        yy = []

        for ll in l:
            x, y = ll.get_data()
            yy.append(y)

            testing.assert_equal(x, numpy.linspace(-3, 3, 100))
            assert numpy.all(y < 10) and numpy.all(y >= 0)
            assert numpy.any(y > 0.1)

        assert (numpy.abs(yy[0] - yy[1])**2).sum()**.5 / 100 < 1e-2
Example #2
0
    def test_plot_fill_weights(self):
        w1 = 0.3 * numpy.ones(self.cell.values.shape)
        w2 = 0.7 * numpy.ones(self.cell.values.shape)

        rpc1 = matplotlib_bands_density(self.cell,
                                        pyplot.gca(),
                                        100,
                                        show_fermi=False,
                                        weights=w1,
                                        use_fill=True)
        rpc2 = matplotlib_bands_density(self.cell,
                                        pyplot.gca(),
                                        100,
                                        show_fermi=False,
                                        weights=w2,
                                        on_top_of=w1,
                                        use_fill=True)

        for rpc in (rpc1, rpc2):
            for p in rpc.get_paths():
                (xmin, ymin), (xmax, ymax) = p.get_extents().get_points()
                assert xmin >= -3.31
                assert ymin >= 0
                assert xmax <= 3.31
                assert ymax < 10
Example #3
0
 def test_unknown_orientation(self):
     with self.assertRaises(ValueError):
         matplotlib_bands_density(self.cell,
                                  pyplot.gca(),
                                  100,
                                  energy_range=(-3, 3),
                                  orientation="unknown")
Example #4
0
    def test_unknown_units_portrait(self):
        matplotlib_bands_density(self.grid,
                                 pyplot.gca(),
                                 100,
                                 units=2 * Ry,
                                 orientation='portrait')

        assert pyplot.gca().get_yaxis().get_label().get_text() == 'Energy'
        assert pyplot.gca().get_xaxis().get_label().get_text() == 'Density'
Example #5
0
    def test_custom_units_portrait(self):
        matplotlib_bands_density(self.cell,
                                 pyplot.gca(),
                                 100,
                                 units=2 * Ry,
                                 units_name="Hartree",
                                 orientation='portrait')

        assert pyplot.gca().get_xaxis().get_label().get_text().endswith(
            "(electrons per unit cell per Hartree)")
        assert pyplot.gca().get_yaxis().get_label().get_text().endswith(
            "(Hartree)")
Example #6
0
 def test_plot_weights(self):
     w1 = 0.3*numpy.ones(self.cell.values.shape)
     w2 = 0.7*numpy.ones(self.cell.values.shape)
     
     rl1 = matplotlib_bands_density(self.cell, pyplot.gca(), 100, show_fermi = False, weights = w1)[0]
     rl2 = matplotlib_bands_density(self.cell, pyplot.gca(), 100, show_fermi = False, weights = w2, on_top_of = w1)[0]
             
     x1,y1 = rl1.get_data()
     x2,y2 = rl2.get_data()
     
     testing.assert_allclose(x1, numpy.linspace(-3,3,100))
     testing.assert_allclose(x2, numpy.linspace(-3,3,100))
     testing.assert_allclose(y1, 0.3*y2)
Example #7
0
 def test_plot_fill_weights(self):
     w1 = 0.3*numpy.ones(self.cell.values.shape)
     w2 = 0.7*numpy.ones(self.cell.values.shape)
     
     rpc1 = matplotlib_bands_density(self.cell, pyplot.gca(), 100, show_fermi = False, weights = w1, use_fill = True)
     rpc2 = matplotlib_bands_density(self.cell, pyplot.gca(), 100, show_fermi = False, weights = w2, on_top_of = w1, use_fill = True)
     
     for rpc in (rpc1,rpc2):
         for p in rpc.get_paths():
             (xmin, ymin), (xmax, ymax) = p.get_extents().get_points()
             assert xmin>=-3.01
             assert ymin>=0
             assert xmax<=3.01
             assert ymax< 10
Example #8
0
 def test_plot_fill_portrait(self):
     rpc = matplotlib_bands_density(self.cell, pyplot.gca(), 100, show_fermi = False, use_fill = True, orientation = "portrait")
     
     for p in rpc.get_paths():
         (xmin, ymin), (xmax, ymax) = p.get_extents().get_points()
         assert ymin>=-3.01
         assert xmin>=0
         assert ymax<=3.01
         assert xmax< 10
Example #9
0
    def test_plot_grid(self):
        matplotlib_bands_density(self.grid, pyplot.gca(), 100, energy_range = (-3,3), show_fermi = False)
        matplotlib_bands_density(self.grid, pyplot.gca(), 100, energy_range = (-3,3), force_gaussian = True, show_fermi = False)
        
        l = list(i for i in pyplot.gca().get_children() if isinstance(i, Line2D))
        assert len(l) == 2

        yy = []
        
        for ll in l:
            
            x,y = ll.get_data()
            yy.append(y)
            
            testing.assert_equal(x, numpy.linspace(-3,3,100))
            assert numpy.all(y<10) and numpy.all(y>=0)
            assert numpy.any(y>0.1)

        assert (numpy.abs(yy[0]-yy[1])**2).sum()**.5/100 < 1e-2
Example #10
0
 def test_portrait(self):
     rl = matplotlib_bands_density(self.cell, pyplot.gca(), 100, energy_range = (-3, 3), orientation = "portrait")[0]
     
     l = list(i for i in pyplot.gca().get_children() if isinstance(i, Line2D))
     assert len(l) == 2
     
     x,y = rl.get_data()
     
     testing.assert_equal(y, numpy.linspace(-3,3,100))
     assert numpy.all(x<10) and numpy.all(x>0)
     assert numpy.any(x>0.1)
Example #11
0
    def test_gaussian(self):
        rl1 = matplotlib_bands_density(self.cell,
                                       pyplot.gca(),
                                       100,
                                       method="gaussian",
                                       gaussian_spread=0.1,
                                       units="eV")[0]
        a = -0.5 / (0.1 * numericalunits.eV)**2
        b = 1 / (2 * math.pi)**0.5 / (0.1 * numericalunits.eV)
        rl2 = matplotlib_bands_density(
            self.cell,
            pyplot.gca(),
            100,
            method=lambda x: b * numpy.exp(a * x**2))[0]

        x1, y1 = rl1.get_data()
        x2, y2 = rl2.get_data()

        testing.assert_equal(x1, x2)
        testing.assert_equal(y1, y2)
Example #12
0
    def test_plot_weights(self):
        w1 = 0.3 * numpy.ones(self.cell.values.shape)
        w2 = 0.7 * numpy.ones(self.cell.values.shape)

        rl1 = matplotlib_bands_density(self.cell,
                                       pyplot.gca(),
                                       100,
                                       show_fermi=False,
                                       weights=w1)[0]
        rl2 = matplotlib_bands_density(self.cell,
                                       pyplot.gca(),
                                       100,
                                       show_fermi=False,
                                       weights=w2,
                                       on_top_of=w1)[0]

        x1, y1 = rl1.get_data()
        x2, y2 = rl2.get_data()

        testing.assert_allclose(x1, numpy.linspace(-3.3, 3.3, 100))
        testing.assert_allclose(x2, numpy.linspace(-3.3, 3.3, 100))
        testing.assert_allclose(y1, 0.3 * y2)
Example #13
0
    def test_plot_fill_portrait(self):
        rpc = matplotlib_bands_density(self.cell,
                                       pyplot.gca(),
                                       100,
                                       show_fermi=False,
                                       use_fill=True,
                                       orientation="portrait")

        for p in rpc.get_paths():
            (xmin, ymin), (xmax, ymax) = p.get_extents().get_points()
            assert ymin >= -3.31
            assert xmin >= 0
            assert ymax <= 3.31
            assert xmax < 10
Example #14
0
    def test_portrait(self):
        rl = matplotlib_bands_density(self.cell,
                                      pyplot.gca(),
                                      100,
                                      energy_range=(-3, 3),
                                      orientation="portrait")[0]

        l = list(i for i in pyplot.gca().get_children()
                 if isinstance(i, Line2D))
        assert len(l) == 2

        x, y = rl.get_data()

        testing.assert_equal(y, numpy.linspace(-3, 3, 100))
        assert numpy.all(x < 10) and numpy.all(x > 0)
        assert numpy.any(x > 0.1)
Example #15
0
 def test_plot_fill(self):
     rpc = matplotlib_bands_density(self.cell, pyplot.gca(), 100, show_fermi = False, use_fill = True)
     
     axes = pyplot.gcf().axes
     assert len(axes) == 1
     axes = axes[0]
     
     pc = list(i for i in axes.get_children() if isinstance(i, PolyCollection))
     assert len(pc) == 1
     pc = pc[0]
     assert pc == rpc
     
     for p in rpc.get_paths():
         (xmin, ymin), (xmax, ymax) = p.get_extents().get_points()
         assert xmin>=-3.01
         assert ymin>=0
         assert xmax<=3.01
         assert ymax< 10
Example #16
0
    def test_plot(self):
        rl = matplotlib_bands_density(self.cell, pyplot.gca(), 100, show_fermi = False)
        assert len(rl) == 1
        rl = rl[0]
        
        axes = pyplot.gcf().axes
        assert len(axes) == 1
        axes = axes[0]

        testing.assert_allclose(axes.get_xlim(), (-3,3))
        
        l = list(i for i in axes.get_children() if isinstance(i, Line2D))
        assert len(l) == 1
        l = l[0]
        assert l == rl
        
        x,y = l.get_data()
        
        testing.assert_allclose(x, numpy.linspace(-3,3,100))
        assert numpy.all(y<10) and numpy.all(y>0)
        assert numpy.any(y>0.1)
Example #17
0
    def test_plot_fill(self):
        rpc = matplotlib_bands_density(self.cell,
                                       pyplot.gca(),
                                       100,
                                       show_fermi=False,
                                       use_fill=True)

        axes = pyplot.gcf().axes
        assert len(axes) == 1
        axes = axes[0]

        pc = list(i for i in axes.get_children()
                  if isinstance(i, PolyCollection))
        assert len(pc) == 1
        pc = pc[0]
        assert pc == rpc

        for p in rpc.get_paths():
            (xmin, ymin), (xmax, ymax) = p.get_extents().get_points()
            assert xmin >= -3.31
            assert ymin >= 0
            assert xmax <= 3.31
            assert ymax < 10
Example #18
0
    def test_plot(self):
        rl = matplotlib_bands_density(self.cell,
                                      pyplot.gca(),
                                      100,
                                      show_fermi=False)
        assert len(rl) == 1
        rl = rl[0]

        axes = pyplot.gcf().axes
        assert len(axes) == 1
        axes = axes[0]

        testing.assert_allclose(axes.get_xlim(), (-3.3, 3.3))

        l = list(i for i in axes.get_children() if isinstance(i, Line2D))
        assert len(l) == 1
        l = l[0]
        assert l == rl

        x, y = l.get_data()

        testing.assert_allclose(x, numpy.linspace(-3.3, 3.3, 100))
        assert numpy.all(y < 10) and numpy.all(y > 0)
        assert numpy.any(y > 0.1)
Example #19
0
from dfttools.simple import parse
from dfttools import presentation

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()
    
    # Plot both
    presentation.matplotlib_bands_density(bands, pyplot.gca(), 200, energy_range = (-2, 2), label = "bands")
    presentation.matplotlib_bands_density(grid,  pyplot.gca(), 200, energy_range = (-2, 2), label = "grid")
    pyplot.legend()
    pyplot.show()
Example #20
0
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()

Example #21
0
# 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()
Example #22
0
from numericalunits import eV
import numpy

# A reciprocal basis
basis = Basis((1, 1, 1, 0, 0, -0.5), kind='triclinic', meta={"Fermi": 0})

# Grid shape
shape = (50, 50, 1)

# A dummy grid with correct grid coordinates and empty grid values
grid = Grid(
    basis,
    tuple(numpy.linspace(0, 1, x, endpoint=False) + .5 / x for x in shape),
    numpy.zeros(shape + (2, ), dtype=numpy.float64),
)

# Calculate graphene band
k = grid.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
grid.values[..., 0] = -e
grid.values[..., 1] = e

presentation.matplotlib_bands_density(grid,
                                      pyplot.gca(),
                                      200,
                                      energy_range=(-1, 1))
pyplot.show()
Example #23
0
from dfttools.simple import parse
from dfttools import presentation

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")

    # Convert to a grid
    grid = bands.as_grid()

    # Plot both
    presentation.matplotlib_bands_density(bands,
                                          pyplot.gca(),
                                          200,
                                          energy_range=(-2, 2),
                                          label="bands")
    presentation.matplotlib_bands_density(grid,
                                          pyplot.gca(),
                                          200,
                                          energy_range=(-2, 2),
                                          label="grid")
    pyplot.legend()
    pyplot.show()
Example #24
0
 def test_units(self):
     matplotlib_bands_density(self.cell, pyplot.gca(), 100, units = "eV")
     
     assert pyplot.gca().get_xaxis().get_label().get_text().endswith("eV")
     assert pyplot.gca().get_yaxis().get_label().get_text().endswith("eV")
Example #25
0
 def test_custom_units(self):
     matplotlib_bands_density(self.cell, pyplot.gca(), 100, units = 2*Ry, units_name = "Hartree")
     
     assert pyplot.gca().get_xaxis().get_label().get_text().endswith("Hartree")
     assert pyplot.gca().get_yaxis().get_label().get_text().endswith("Hartree")
Example #26
0
 def test_unknown_units_portrait(self):
     matplotlib_bands_density(self.grid, pyplot.gca(), 100, units = 2*Ry, orientation = 'portrait')
     
     assert pyplot.gca().get_yaxis().get_label().get_text() == 'Energy'
     assert pyplot.gca().get_xaxis().get_label().get_text() == 'Density'
Example #27
0
 def test_unknown_orientation(self):
     with self.assertRaises(ValueError):
         matplotlib_bands_density(self.cell, pyplot.gca(), 100, energy_range = (-3, 3), orientation = "unknown")
Example #28
0
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()

Example #29
0
    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()
Example #30
0
    def test_units(self):
        matplotlib_bands_density(self.cell, pyplot.gca(), 100, units="eV")

        assert pyplot.gca().get_xaxis().get_label().get_text().endswith("(eV)")
        assert pyplot.gca().get_yaxis().get_label().get_text().endswith(
            "(states per unit cell per eV)")
Example #31
0
from dfttools.types import Basis, Grid
from dfttools import presentation

from matplotlib import pyplot
from numericalunits import eV
import numpy

# A reciprocal basis
basis = Basis((1,1,1,0,0,-0.5), kind = 'triclinic', meta = {"Fermi": 0})

# Grid shape
shape = (50,50,1)

# A dummy grid with correct grid coordinates and empty grid values
grid = Grid(
    basis,
    tuple(numpy.linspace(0,1,x, endpoint = False)+.5/x for x in shape),
    numpy.zeros(shape+(2,), dtype = numpy.float64),
)

# Calculate graphene band
k = grid.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
grid.values[...,0] = -e
grid.values[...,1] = e

presentation.matplotlib_bands_density(grid, pyplot.gca(), 200, energy_range = (-1, 1))
pyplot.show()