sisl.io.siesta.kpSileSiesta
- class sisl.io.siesta.kpSileSiesta(filename, *args, **kwargs)
Bases:
SileSiesta
k-points file in 1/Bohr units
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 (note that these are in reciprocal units)
read_data
([lattice])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
File of the current Sile
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)[source]
Returns K-points from the file (note that these are in reciprocal units)
- Parameters
lattice (LatticeChild) – required supercell for the BrillouinZone object
- Returns
bz
- Return type
- read_data(lattice=None)[source]
Returns K-points from the file (note that these are in reciprocal units)
- Parameters
lattice (LatticeChild, optional) – if supplied the returned k-points will be in reduced coordinates
- Returns
k (k-points, in units 1/Bohr)
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')[source]
Writes BrillouinZone-points to file
- Parameters
bz (BrillouinZone) – object contain all weights and k-points
fmt (str, optional) – format for the k-values