xvSileSiesta

class sisl.io.siesta.xvSileSiesta(filename, mode='r', comment=None, *args, **kwargs)

Geometry file

Attributes

base_file	File of the current Sile
file	File of the current Sile

Methods

__init__(filename[, mode, comment])	Initialize self.
dir_file([filename])	File of the current Sile
exist()	Query whether the file exists
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_data()	Returns an array with the velocities from the XV file
read_geometry([velocity, species_Z])	Returns a Geometry object from the XV file
read_supercell()	Returns SuperCell object from the XV file
read_velocity()	Returns an array with the velocities from the XV file
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_geometry(geom[, fmt, velocity])	Writes the geometry to the contained file

base_file

File of the current Sile

dir_file(filename=None)

File of the current Sile

exist()

Query whether the file exists

file

File of the current Sile

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_data()

Returns an array with the velocities from the XV file

Returns:

velocity :

read_geometry(velocity=False, species_Z=False)

Returns a Geometry object from the XV file

Parameters:

species_Z : bool, optional

if True the atomic numbers are the species indices (useful when reading the ChemicalSpeciesLabel block simultaneously).

velocity : bool, optional

also return the velocities in the file

Returns:

Geometry

velocity : only if velocity is true.

read_supercell()

Returns SuperCell object from the XV file

read_velocity()

Returns an array with the velocities from the XV file

Returns:

velocity :

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='.9f', velocity=None)

Writes the geometry to the contained file

Parameters:

geom : Geometry

geometry to write in the XV file

fmt : str, optional

the precision used for writing the XV file

velocity : numpy.ndarray, optional

velocities to write in the XV file (will be zero if not specified). Units input must be in Ang/fs.