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
translate_home_cell = False

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

write_xyz = true
plot_hr = true
translate_home_cell = False

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(*args, **kwargs)

Reads a Geometry and creates the Wannier90 cell

read_hamiltonian(*args, **kwargs)

Read the electronic structure of the Wannier90 output

read_lattice()

Reads a Lattice and creates the Wannier90 cell

write(*args, **kwargs)

Generic write method which should be overloaded in child-classes

write_geometry(geom[, 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

class InfoAttr(attr, regex, parser, doc='', updatable=False, default=None, found=False)

Bases: object

Holder for parsing lines and extracting information from text files

This consists of:

attr:

the name of the attribute This will be the sile.info. access point.

regex:

the regular expression used to match a line. If a str, it will be compiled as is to a regex pattern. regex.match(line) will be used to check if the value should be updated.

parser:

if regex.match(line) returns a match that is true, then this parser will be executed. The parser must be a function accepting two arguments:

def parser(attr, match)

where attr is this object, and match is the match done on the line. (Note that match.string will return the full line used to match against).

updatable:

control whether a new match on the line will update using parser. If false, only the first match will update the value

default:

the default value of the attribute

found:

whether the value has been found in the file.

__init__(attr, regex, parser, doc='', updatable=False, default=None, found=False)
attr
copy()
doc
documentation()

Returns a documentation string for this object

found
parser
process(line)
regex
updatable
value
__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(*args, **kwargs)[source]

Reads a Geometry and creates the Wannier90 cell

read_hamiltonian(*args, **kwargs)[source]

Read the electronic structure of the Wannier90 output

Parameters:

cutoff (float, optional) – the cutoff value for the zero Hamiltonian elements, default to 0.00001 eV.

read_lattice()[source]

Reads a Lattice and creates the Wannier90 cell

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(geom, fmt='.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