def test_integration_wigner_seitz(self):
interpolater = Interpolater(self.band_structure)
new_bs, kpoint_dim = interpolater.interpolate_bands(1)
fs = FermiSurface.from_band_structure(new_bs, kpoint_dim)
plotter = FermiSurfacePlotter(fs)
plotter.plot(plot_type="mpl",
interactive=False,
filename=self.output_file)
def fsplot(
filename: Optional[Union[Path, str]] = None,
interpolate_factor: int = 8,
mu: float = 0.0,
wigner_seitz: bool = True,
spin: Optional[Spin] = None,
plot_type: str = "plotly",
interactive: bool = False,
slice_info: Optional[Tuple[float, float, float, float]] = None,
prefix: Optional[str] = None,
directory: Optional[Union[Path, str]] = None,
image_format: str = "png",
dpi: float = 400,
):
"""Plot Fermi surfaces from a vasprun.xml file.
Args:
filename: Path to input vasprun file.
interpolate_factor: The factor by which to interpolate the bands.
mu: The level above the Fermi energy at which the isosurfaces are to be plotted.
wigner_seitz: Controls whether the cell is the Wigner-Seitz cell or the
reciprocal unit cell parallelepiped.
spin: The spin channel to plot. By default plots both spin channels.
plot_type: Method used for plotting. Valid options are: "matplotlib", "plotly",
"mayavi".
interactive: Whether to enable interactive plots.
prefix: Prefix for file names.
slice_info: Slice through the Brillouin zone. Given as the plane normal and
distance form the plane in fractional coordinates: E.g., ``[1, 0, 0, 0.2]``
where ``(1, 0, 0)`` are the miller indices and ``0.2`` is the distance from
the Gamma point.
directory: The directory in which to save files.
image_format: The image file format.
dpi: The dots-per-inch (pixel density) for the image.
Returns:
The filename written to disk.
"""
from ifermi.fermi_surface import FermiSurface
from ifermi.interpolator import Interpolater
from ifermi.plotter import FermiSurfacePlotter
if not filename:
filename = find_vasprun_file()
vr = Vasprun(filename)
bs = vr.get_band_structure()
interpolater = Interpolater(bs)
interp_bs, kpoint_dim = interpolater.interpolate_bands(interpolate_factor)
fs = FermiSurface.from_band_structure(
interp_bs, kpoint_dim, mu=mu, wigner_seitz=wigner_seitz
)
directory = directory if directory else "."
prefix = "{}_".format(prefix) if prefix else ""
if slice_info:
plane_normal = slice_info[:3]
distance = slice_info[3]
fermi_slice = fs.get_fermi_slice(plane_normal, distance)
plotter = FermiSlicePlotter(fermi_slice)
output_filename = "{}fermi_slice.{}".format(prefix, image_format)
output_filename = Path(directory) / output_filename
plotter.plot(filename=output_filename, spin=spin)
else:
plotter = FermiSurfacePlotter(fs)
output_filename = "{}fermi_surface.{}".format(prefix, image_format)
output_filename = Path(directory) / output_filename
plotter.plot(
plot_type=plot_type,
interactive=interactive,
filename=output_filename,
spin=spin,
)