gridSileSiesta

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

Bases: sisl.io.siesta._gridSileSiesta

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

__dict__
__doc__
__module__
__weakref__	list of weak references to the object (if defined)
_write_default
_write_default_only
base_file	File of the current Sile
file	File of the current Sile
grid_unit

Methods

_ArgumentParser_args_single()	Default arguments for the Sile
__delattr__	Implement delattr(self, name).
__dir__	Default dir() implementation.
__enter__()	Opens the output file and returns it self
__eq__	Return self==value.
__exit__(type, value, traceback)
__format__	Default object formatter.
__ge__	Return self>=value.
__getattr__(name)	Override to check the handle
__getattribute__	Return getattr(self, name).
__gt__	Return self>value.
__hash__	Return hash(self).
__init__(filename[, mode])	Initialize self.
__init_subclass__	This method is called when a class is subclassed.
__le__	Return self<=value.
__lt__	Return self<value.
__ne__	Return self!=value.
__new__	Create and return a new object.
__reduce__	Helper for pickle.
__reduce_ex__	Helper for pickle.
__repr__	Return repr(self).
__setattr__	Implement setattr(self, name, value).
__sizeof__	Size of object in memory, in bytes.
__str__()	Return a representation of the Sile
__subclasshook__	Abstract classes can override this to customize issubclass().
_base_file(f)	Make f refer to the file with the appropriate base directory
_base_setup(*args, **kwargs)	Setup the Sile after initialization
_setup(*args, **kwargs)	Setup the Sile after initialization
dir_file([filename])	File of the current Sile
exist()	Query whether the file exists
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_grid([index, dtype])	Read grid contained in the Grid file
read_grid_size()	Query grid size information such as the grid size and number of spin components
read_supercell(*args, **kwargs)	Return the cell contained in the file
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes

property base_file

File of the current Sile

dir_file(filename=None)

File of the current Sile

exist()

Query whether the file exists

property file

File of the current Sile

grid_unit = 1.0

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_grid(index=0, dtype=<class 'numpy.float64'>, *args, **kwargs)

Read grid contained in the Grid file

Parameters

• index (int 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.

• dtype (numpy.float64, optional) – default data-type precision

read_grid_size()

Query grid size information such as the grid size and number of spin components

Returns

• int (number of spin-components)

• mesh (3 values for the number of mesh-elements)

read_supercell(*args, **kwargs)

Return the cell contained 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.