sisl.io.xsfSile

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

XSF file for XCrySDen

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`([ret_data])	Geometry contained in file, and optionally the associated data
`write`(args, *kwargs)	Generic write method which should be overloaded in child-classes
`write_geometry`(geometry[, fmt, data])	Writes the geometry to the contained file
`write_grid`(args, *kwargs)	Store grid(s) data to an XSF 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`

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_data=False)[source]

Geometry contained in file, and optionally the associated data

Parameters: ret_data (bool, optional) – in case the the file has auxiliary data, return that as well.

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', data=None)[source]

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
data ((geometry.na, 3), optional) – auxiliary data associated with the geometry to be saved along side. Internally in XCrySDen this data is named Forces

write_grid(*args, **kwargs)[source]

Store grid(s) data to an XSF file

Examples

>>> g1 = Grid(0.1, sc=2.)
>>> g2 = Grid(0.1, sc=2.)
>>> get_sile('output.xsf', 'w').write_grid(g1, g2)

Parameters

*args (Grid) – a list of data-grids to be written to the XSF file. Each argument gets the field name ?grid_<> where <> starts with the integer 0, and ? is real_/imag_ for complex valued grids.
geometry (Geometry, optional) – the geometry stored in the file, defaults to args[0].geometry
fmt (str, optional) – floating point format for data (.5e)
buffersize (int, optional) – size of the buffer while writing the data, (6144)

write_supercell(sc, fmt='.8f')[source]

Writes the supercell to the contained file

Parameters