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

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

class InfoAttr(attr, regex, parser, doc='', updatable=False, default=None, found=False)

Bases: object

Holder for parsing lines and extracting information from text files

This consists of:

attr:

the name of the attribute This will be the sile.info. access point.

regex:

the regular expression used to match a line. If a str, it will be compiled as is to a regex pattern. regex.match(line) will be used to check if the value should be updated.

parser:

if regex.match(line) returns a match that is true, then this parser will be executed. The parser must be a function accepting two arguments:

def parser(attr, match)

where attr is this object, and match is the match done on the line. (Note that match.string will return the full line used to match against).

updatable:

control whether a new match on the line will update using parser. If false, only the first match will update the value

default:

the default value of the attribute

found:

whether the value has been found in the file.

__init__(attr, regex, parser, doc='', updatable=False, default=None, found=False)

attr

copy()

doc

documentation()

Returns a documentation string for this object

found

parser

process(line)

regex

updatable

value

__init__(filename, mode='r', *args, **kwargs)

Just to pass away the args and kwargs

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)

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, 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