sisl.io.siesta.gridSileSiesta

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

Bases: _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.

Methods

base_directory([relative_to])

Retrieve the base directory of the file, relative to the path relative_to

dir_file([filename, filename_base])

File of the current Sile

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_lattice(*args, **kwargs)

Return the cell contained in the file

write(*args, **kwargs)

Generic write method which should be overloaded in child-classes

base_file

File of the current Sile

file

File of the current Sile

grid_unit

__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

property base_file

File of the current Sile

dir_file(filename=None, filename_base='')

File of the current Sile

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

  • spin (optional) – same as index argument. spin argument has precedence.

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_lattice(*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.