rkpSileSiesta¶
-
class
sisl.io.siesta.
rkpSileSiesta
(filename, mode='r', comment=None, *args, **kwargs)[source]¶ 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
File of the current Sile
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)[source]¶ Returns K-points from the file
- Parameters
- scSuperCellChild
required supercell for the BrillouinZone object
- Returns
- bzBrillouinZone
-
read_data
(self)[source]¶ 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')[source]¶ 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
-
property