gridSileSiesta

class sisl.io.siesta.gridSileSiesta(filename, mode='r', *args, **kwargs)

Binary real-space grid file

The Siesta binary grid sile will automatically convert the units from Siesta units (Bohr, Ry) to sisl units (Ang, eV) provided the correct extension is present.

Attributes

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

Methods

__init__(self, filename[, mode])	Initialize self.
dir_file(self[, filename])	File of the current Sile
exist(self)	Query whether the file exists
read(self, \*args, \*\*kwargs)	Generic read method which should be overloaded in child-classes
read_grid(self[, index])	Read grid contained in the Grid file
read_supercell(self, \*args, \*\*kwargs)
write(self, \*args, \*\*kwargs)	Generic write method which should be overloaded in child-classes

property base_file

File of the current Sile

dir_file(self, filename=None)

File of the current Sile

exist(self)

Query whether the file exists

property file

File of the current Sile

grid_unit = 1.0

read(self, *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_grid(self, index=0, *args, **kwargs)

Read grid contained in the Grid file

Parameters

indexint or array_like, optional

the spin-index for retrieving one of the components. If a vector is passed it refers to the fraction per indexed component. I.e. [0.5, 0.5] will return sum of half the first two components. Default to the first component.

read_supercell(self, *args, **kwargs)

write(self, *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.