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
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
File of the current Sile
File of the current Sile
- __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) Grid
Read grid contained in the Grid file
- Parameters:
index (int or str 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.
- Return type:
- 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)
- 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.