sisl.io.fhiaims.inSileFHIaims

class sisl.io.fhiaims.inSileFHIaims(filename, *args, **kwargs)

FHI-aims geometry.in file object

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`([ret_velocity, ret_moment])	Reads Geometry object from the file
`read_lattice`()	Reads supercell object from the file
`read_moment`()	Reads initial moment in 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_lattice`(lattice[, fmt])	Writes the supercell to the contained file
`base_file`	File of the current Sile
`file`	File of the current Sile
`plot`	Handles all plotting possibilities for a class

__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

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(ret_velocity: bool = False, ret_moment: bool = False) → Geometry[source]

Reads Geometry object from the file

Parameters:

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

Returns:

geometry (Geometry) – geometry found in file
velocity (numpy.ndarray) – array of velocities in Ang/ps for each atom, will only be returned if ret_velocity is true
moment (numpy.ndarray) – array of initial moments of each atom, will only be returned if ret_moment is true

Return type:

Geometry

read_lattice() → Lattice[source]

Reads supercell object from the file

Reads initial moment in the file

read_velocity() → ndarray[source]

Reads velocity in the file

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: Geometry, fmt: str = '.8f', as_frac: bool = False, velocity=None, moment=None)[source]

Writes the geometry to the contained file

Parameters:

geometry (Geometry) – the geometry to be written
fmt (str) – used format for the precision of the data
as_frac (bool) – 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_lattice(lattice: Lattice, fmt: str = '.8f')[source]

Writes the supercell to the contained file

Parameters: