rkpSileSiesta

class sisl.io.siesta.rkpSileSiesta(filename, mode='r', comment=None, *args, **kwargs)

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.

Attributes

base_file	File of the current Sile
file	File of the current Sile

Methods

__init__(filename[, mode, comment])	Initialize self.
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_brillouinzone(sc)	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

dir_file(filename=None)

File of the current Sile

exist()

Query whether the file exists

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(sc)

Returns K-points from the file

Parameters:

sc : SuperCellChild

required supercell for the BrillouinZone object

Returns:

bz : 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, fmt='.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='.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