rkpSileSiesta¶
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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
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
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dir_file
(filename=None)¶ File of the current Sile
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exist
()¶ Query whether the file exists
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file
¶ File of the current Sile
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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.
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read_brillouinzone
(sc)[source]¶ Returns K-points from the file
Parameters: - sc : SuperCellChild
required supercell for the BrillouinZone object
Returns: - bz : BrillouinZone
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read_data
()[source]¶ 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
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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.
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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
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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
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