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__(self, filename[, mode, comment])	Initialize self.
dir_file(self[, filename])	File of the current Sile
exist(self)	Query whether the file exists
read(self, \*args, \*\*kwargs)	Generic read method which should be overloaded in child-classes
read_brillouinzone(self, sc)	Returns K-points from the file
read_data(self)	Returns K-points from the file (note that these are in reciprocal units)
write(self, \*args, \*\*kwargs)	Generic write method which should be overloaded in child-classes
write_brillouinzone(self, bz[, fmt])	Writes BrillouinZone-points to file
write_data(self, k, weight[, fmt])	Writes K-points to file

property base_file

File of the current Sile

dir_file(self, filename=None)

File of the current Sile

exist(self)

Query whether the file exists

property file

File of the current Sile

read(self, *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(self, sc)

Returns K-points from the file

Parameters

scSuperCellChild

required supercell for the BrillouinZone object

Returns

bzBrillouinZone

read_data(self)

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

Returns

kk-points, in units of the reciprocal lattice vectors

wweights for k-points

write(self, *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(self, bz, fmt='.9e')

Writes BrillouinZone-points to file

Parameters

bzBrillouinZone

object contain all weights and k-points

fmtstr, optional

format for the k-values

write_data(self, k, weight, fmt='.9e')

Writes K-points to file

Parameters

karray_like

k-points in units 1/Bohr

weightarray_like

same length as k, weights of k-points

fmtstr, optional

format for the k-values