sisl.io.siesta.out module¶

Sile object for reading/writing OUT files

class sisl.io.siesta.out.outSileSiesta(filename, mode='r', comment='#')[source]¶

SIESTA output file object

This enables reading the output quantities from the SIESTA output.

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_data`(args, *kwargs)	Read specific content in the SIESTA out file
`read_force`(args, *kwargs)
`read_geom`(args, *kwargs)
`read_moment`(args, *kwargs)
`read_species`(args, *kwargs)
`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])	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

read_data(*args, **kwargs)[source]¶

Read specific content in the SIESTA out file

The currently implemented things are denoted in the parameters list. Note that the returned quantities are in the order of keywords, so:

>>> read_data(geometry=True, force=True)
<geom>, <forces>
>>> read_data(force=True,geometry=True)
<forces>, <geom>

Parameters:

geom: bool

return the last geometry in the outSileSiesta

force: bool

return the last force in the outSileSiesta

moment: bool

return the last moments in the outSileSiesta (only for spin-orbit coupling calculations)