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
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
File of the current Sile
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_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.
- 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.