sisl.io.fhiaims.inSileFHIaims

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

Bases: SileFHIaims

FHI-aims geometry file object

Methods

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([velocity, moment])	Reads Geometry object from the file
read_moment()	Reads initial moment in the file
read_supercell()	Reads supercell object from the file
read_velocity()	Reads velocity in the file
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_geometry(geometry[, fmt, as_frac, ...])	Writes the geometry to the contained file
write_supercell(sc[, fmt])	Writes the supercell to the contained file
base_file	File of the current Sile
file	File of the current Sile

__init__(filename, mode='r', comment=None, *args, **kwargs)

property base_file

File of the current Sile

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(velocity=False, moment=False)

Reads Geometry object from the file

Parameters

• velocity (bool, optional) – also return the velocities in the file, if not present, it will return a 0 array

• moment (bool, optional) – also return the moments specified in the file, if not present, it will return a 0 array

Returns

• Geometry – geometry found in file

• velocity (array_like) – array of velocities in Ang/ps for each atom, will only be returned if velocity is true

• moment (array_like) – array of initial moments of each atom, will only be returned if moment is true

read_moment()

Reads initial moment in the file

read_supercell()

Reads supercell object from the file

read_velocity()

Reads velocity in the file

to_json()

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, fmt='.8f', as_frac=False, velocity=None, moment=None)

Writes the geometry to the contained file

Parameters

• geometry (Geometry) – the geometry to be written

• fmt (str, optional) – used format for the precision of the data

• as_frac (bool, optional) – whether coordinates are written as fractional coordinates

• velocity (array_like, optional) – also write the velocity fields in [Ang/ps]

• moment (array_like, optional) – also write an initial moment for each atom

write_supercell(sc, fmt='.8f')

Writes the supercell to the contained file

Parameters

• sc (SuperCell) – the supercell to be written

• fmt (str, optional) – used format for the precision of the data