sisl.io.wannier90.winSileWannier90

class sisl.io.wannier90.winSileWannier90(filename, *args, **kwargs)[source]

Bases: SileWannier90

Wannier seedname input file object

This Sile enables easy interaction with the Wannier90 code.

A seedname is the basis of reading all Wannier90 output because every file in Wannier90 is based of the name of the seed.

Hence, if the correct flags are present in the seedname.win file, and the corresponding files are created, then the corresponding quantity may be read.

For instance to read the Wannier-centres you must have this in your seedname.win:

write_xyz = true

while if you want to read the Wannier Hamiltonian you should have this:

write_tb = true

For legacy compatibility, one might need to use:

write_xyz = true
hr_plot = true
write_hr = true

Examples

>>> wan90 = get_sile('seedname.win')
>>> H = wan90.read_hamiltonian()
>>> H = wan90.read_hamiltonian(dtype=numpy.float64)
>>> H = wan90.read_hamiltonian(cutoff=0.00001)

Plotting

plot

Plotting functions for the winSileWannier90 class.

plot.geometry([output, ...])

Calls read_geometry and creates a GeometryPlot from its output.

Methods

base_directory([relative_to])

Retrieve the base directory of the file, relative to the path relative_to

close()

dir_file([filename, filename_base])

File of the current Sile

read(*args, **kwargs)

Generic read method which should be overloaded in child-classes

read_geometry([output])

Reads a Geometry and creates the Wannier90 cell

read_hamiltonian([cutoff])

Read the electronic structure of the Wannier90 output by reading the <>_tb.dat, <>_hr.dat

read_lattice([output])

Reads a Lattice and creates the Wannier90 cell

write(*args, **kwargs)

Generic write method which should be overloaded in child-classes

write_geometry(geometry[, fmt])

Writes the geometry to the contained file

write_lattice(lattice[, fmt])

Writes the supercell to the contained file

Attributes

base_file

File of the current Sile

file

File of the current Sile

base_directory(relative_to='.')

Retrieve the base directory of the file, relative to the path relative_to

close()
dir_file(filename=None, filename_base='')

File of the current Sile

plot.geometry(output: bool = False, *args, data_kwargs={}, axes: Axes = ['x', 'y', 'z'], atoms: AtomsIndex = None, atoms_style: Sequence[AtomsStyleSpec] = [], atoms_scale: float = 1.0, atoms_colorscale: Colorscale | None = None, drawing_mode: Literal['scatter', 'balls', None] = None, bind_bonds_to_ats: bool = True, points_per_bond: int = 20, bonds_style: StyleSpec = {}, bonds_scale: float = 1.0, bonds_colorscale: Colorscale | None = None, show_atoms: bool = True, show_bonds: bool = True, show_cell: Literal['box', 'axes', False] = 'box', cell_style: StyleSpec = {}, nsc: tuple[int, int, int] = (1, 1, 1), atoms_ndim_scale: tuple[float, float, float] = (16, 16, 1), bonds_ndim_scale: tuple[float, float, float] = (1, 1, 10), dataaxis_1d: np.ndarray | Callable | None = None, arrows: Sequence[AtomArrowSpec] = (), backend='plotly') GeometryPlot

Calls read_geometry and creates a GeometryPlot from its output.

Parameters:
  • output – whether to read supercell from output files (True), or form the fdf file (False).

  • order (list of str, optional) – the order of which to try and read the geometry information. Depedns on output.

  • axes – The axes to project the geometry to.

  • atoms – The atoms to plot. If None, all atoms are plotted.

  • atoms_style – List of style specifications for the atoms. See the showcase notebooks for examples.

  • atoms_scale – Scaling factor for the size of all atoms.

  • atoms_colorscale – Colorscale to use for the atoms in case the color attribute is an array of values. If None, the default colorscale is used for each backend.

  • drawing_mode – The method used to draw the atoms.

  • bind_bonds_to_ats – Whether to display only bonds between atoms that are being displayed.

  • points_per_bond – When the points are drawn using points instead of lines (e.g. in some frameworks to draw multicolor bonds), the number of points used per bond.

  • bonds_style – Style specification for the bonds. See the showcase notebooks for examples.

  • bonds_scale – Scaling factor for the width of all bonds.

  • bonds_colorscale – Colorscale to use for the bonds in case the color attribute is an array of values. If None, the default colorscale is used for each backend.

  • show_atoms – Whether to display the atoms.

  • show_bonds – Whether to display the bonds.

  • show_cell – Mode to display the cell. If False, the cell is not displayed.

  • cell_style – Style specification for the cell. See the showcase notebooks for examples.

  • nsc – Number of unit cells to display in each direction.

  • atoms_ndim_scale – Scaling factor for the size of the atoms for different dimensionalities (1D, 2D, 3D).

  • bonds_ndim_scale – Scaling factor for the width of the bonds for different dimensionalities (1D, 2D, 3D).

  • dataaxis_1d – Only meaningful for 1D plots. The data to plot on the Y axis.

  • arrows – List of arrow specifications to display. See the showcase notebooks for examples.

  • backend – The backend to use to generate the figure.

See also

GeometryPlot

The plot class used to generate the plot.

read_geometry

The method called to get the data.

read(*args, **kwargs)

Generic read method which should be overloaded in child-classes

Parameters:

kwargs – keyword arguments will try and search for the attribute read_<> and call it with the remaining **kwargs as arguments.

read_geometry(output: bool = False, *args, **kwargs) Geometry[source]

Reads a Geometry and creates the Wannier90 cell

Parameters:
  • output – whether to read supercell from output files (True), or form the fdf file (False).

  • order (list of str, optional) – the order of which to try and read the geometry information. Depedns on output.

Notes

Reading from <>_centres.dat (order=[“centres”]) will return the Geometry associated with the Wannier functions/Hamiltonian, whereas reading from <>.win (order=[“win”]) returns the Geometry of the crystal structure.

read_hamiltonian(cutoff: float = 1e-5, *args, **kwargs)[source]

Read the electronic structure of the Wannier90 output by reading the <>_tb.dat, <>_hr.dat

Parameters:
  • cutoff – the cutoff value for the zero Hamiltonian elements, default to 0.00001 eV.

  • dtype (np.float64, optional) – the default data-type used for the matrix. Is mainly useful to check whether the TB model has imaginary components (it should not since it is a Wannier model).

  • geometry (Geometry, optional) – the geometry associated with the Hamiltonian

  • lattice (Lattice, optional) – the lattice associated with the Hamiltonian

read_lattice(output: bool = False, *args, **kwargs)[source]

Reads a Lattice and creates the Wannier90 cell

Parameters:
  • output – whether to read from output files, or not. For Wannier90, they should all result in the same lattice.

  • order – the order of which to try and read the lattice. Default depends on output.

write(*args, **kwargs)

Generic write method which should be overloaded in child-classes

Parameters:

**kwargs – keyword arguments will try and search for the attribute write_ and call it with the remaining **kwargs as arguments.

write_geometry(geometry: Geometry, fmt: str = '.8f', *args, **kwargs)[source]

Writes the geometry to the contained file

write_lattice(lattice, fmt='.8f', *args, **kwargs)[source]

Writes the supercell to the contained file

property base_file

File of the current Sile

property file

File of the current Sile

plot

Plotting functions for the winSileWannier90 class.