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
read_data()	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
base_file	File of the current Sile
file	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

close()

dir_file(filename=None, filename_base='')

File of the current Sile

property file

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

Returns K-points from the file

Parameters:

lattice (LatticeChild) – required supercell for the BrillouinZone object

Returns:

bz

Return type:

BrillouinZone

read_data()

Returns K-points from the file (note that these are in reciprocal units)

Returns:

• k (k-points, in units of the 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')

Writes BrillouinZone-points to file

Parameters:

• bz (BrillouinZone) – object contain all weights and k-points

• fmt (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/Bohr

• weight (array_like) – same length as k, weights of k-points

• fmt (str, optional) – format for the k-values