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)

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

base_file

File of the current Sile

file

File of the current Sile

plot

Handles all plotting possibilities for a class
__init__(filename, mode='r', *args, **kwargs)

Just to pass away the args and kwargs

base_directory(relative_to='.')

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

property base_file

File of the current Sile

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

File of the current Sile

property file

File of the current Sile

plot

Handles all plotting possibilities for a class

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 (bool) – 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.

Return type:

Geometry

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-05, *args, **kwargs)[source]

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

Parameters:

  • cutoff (float) – 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 (bool) – 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

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

Writes the supercell to the contained file