sisl.io.wannier package

Module contents

Wannier90 I/O Siles

class sisl.io.wannier.SileW90(filename, mode='r', comment='#')[source]

Bases: sisl.io.sile.Sile

Attributes

file File of the current Sile

Methods

ArgumentParser([parser]) Returns the arguments that may be available for this Sile
ArgumentParser_out([parser]) Appends additional arguments based on the output of the file
is_keys(keys) Returns true if isinstance(keys,(list,np.ndarray))
key2case(key, case) Converts str/list of keywords to proper case
keys2case(keys, case) Converts str/list of keywords to proper case
line_has_key(line, key[, case])
line_has_keys(line, keys[, case])
read(*args, **kwargs) Generic read method which should be overloaded in child-classes
read_es(*args, **kwargs) Deprecated function which is superseeded by read_hamiltonian
read_geom(*args, **kwargs) Deprecated function which is superseeded by read_geometry
read_sc(*args, **kwargs) Deprecated function which is superseeded by read_supercell
readline([comment]) Reads the next line of the file
step_either(keywords[, case]) Steps the file-handle until the keyword is found in the input
step_to(keywords[, case, reread]) Steps the file-handle until the keyword is found in the input
write(*args, **kwargs) Generic write method which should be overloaded in child-classes
write_es(*args, **kwargs) Deprecated function which is superseeded by write_hamiltonian
write_geom(*args, **kwargs) Deprecated function which is superseeded by write_geometry
write_sc(*args, **kwargs) Deprecated function which is superseeded by write_supercell
class sisl.io.wannier.winSileW90(filename, mode='r', comment='#')[source]

Bases: sisl.io.wannier.sile.SileW90

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_xyz = true plot_hr = true

Examples

>>> H = win90.read_hamiltonian()

>>> H = win90.read_hamiltonian(dtype=numpy.float64) # only read real-part

>>> H = win90.read_hamiltonian(cutoff=0.00001) # explicitly set the cutoff for the elements

Attributes

file File of the current Sile

Methods

ArgumentParser(*args, **kwargs) Returns the arguments that is available for this Sile
ArgumentParser_out([parser]) Appends additional arguments based on the output of the file
is_keys(keys) Returns true if isinstance(keys,(list,np.ndarray))
key2case(key, case) Converts str/list of keywords to proper case
keys2case(keys, case) Converts str/list of keywords to proper case
line_has_key(line, key[, case])
line_has_keys(line, keys[, case])
read(*args, **kwargs) Generic read method which should be overloaded in child-classes
read_es(*args, **kwargs) Deprecated function which is superseeded by read_hamiltonian
read_geom(*args, **kwargs) Deprecated function which is superseeded by read_geometry
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_sc(*args, **kwargs) Deprecated function which is superseeded by read_supercell
read_supercell() Reads a SuperCell and creates the Wannier90 cell
readline([comment]) Reads the next line of the file
step_either(keywords[, case]) Steps the file-handle until the keyword is found in the input
step_to(keywords[, case, reread]) Steps the file-handle until the keyword is found in the input
write(*args, **kwargs) Generic write method which should be overloaded in child-classes
write_es(*args, **kwargs) Deprecated function which is superseeded by write_hamiltonian
write_geom(*args, **kwargs) Deprecated function which is superseeded by write_geometry
write_sc(*args, **kwargs) Deprecated function which is superseeded by write_supercell
ArgumentParser(*args, **kwargs)[source]

Returns the arguments that is available for this Sile

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, 0.00001)

the cutoff value for the zero Hamiltonian elements
read_supercell()[source]

Reads a SuperCell and creates the Wannier90 cell