sisl.io.siesta.rkpSileSiesta
- class sisl.io.siesta.rkpSileSiesta(filename, *args, **kwargs)
Bases:
kpSileSiesta
Special k-point file with units in reciprocal lattice vectors
Its main usage is as input for the kgrid.File fdf-option, in which case this file provides the k-points in the correct format.
Methods
base_directory
([relative_to])Retrieve the base directory of the file, relative to the path relative_to
close
()dir_file
([filename, filename_base])File of the current Sile
read
(*args, **kwargs)Generic read method which should be overloaded in child-classes
read_brillouinzone
(lattice)Returns K-points from the file
Returns K-points from the file (note that these are in reciprocal units)
write
(*args, **kwargs)Generic write method which should be overloaded in child-classes
write_brillouinzone
(bz[, fmt])Writes BrillouinZone-points to file
write_data
(k, weight[, fmt])Writes K-points to file
Attributes
File of the current Sile
File of the current Sile
- base_directory(relative_to='.')
Retrieve the base directory of the file, relative to the path relative_to
- close()
- dir_file(filename=None, filename_base='')
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_brillouinzone(lattice: Lattice | LatticeChild | None) BrillouinZone [source]
Returns K-points from the file
- Parameters:
lattice (
LatticeChild
) – required supercell for the BrillouinZone object- Returns:
bz (
BrillouinZone
)
- read_data()[source]
Returns K-points from the file (note that these are in reciprocal units)
- Returns:
k (
k-points
,in units
ofthe reciprocal lattice vectors
)w (
weights for k-points
)
- 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_brillouinzone(bz: BrillouinZone, fmt: str = '.9e')[source]
Writes BrillouinZone-points to file
- Parameters:
bz (
BrillouinZone
) – object contain all weights and k-pointsfmt (
str
, optional) – format for the k-values
- write_data(k, weight, fmt: str = '.9e')
Writes K-points to file
- Parameters:
k (
array_like
) – k-points in units 1/Bohrweight (
array_like
) – same length as k, weights of k-pointsfmt (
str
, optional) – format for the k-values
- property base_file
File of the current Sile
- property file
File of the current Sile