gotSileGULP¶
-
class
sisl.io.gulp.
gotSileGULP
(filename, mode='r', comment=None, *args, **kwargs)[source]¶ GULP output file object
Parameters: - filename : str
filename of the file
- mode : str, optional
opening mode of file, default to read-only
- base : str, optional
base directory of the file
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_dynamical_matrix
(**kwargs)Returns a GULP dynamical matrix model for the output of GULP read_geometry
(**kwargs)Reads a geometry and creates the GULP dynamical geometry read_super
([key])Reads the dimensions of the supercell read_supercell
([key])Reads a SuperCell and creates the GULP cell set_dyn_key
(key)Overwrites internal key lookup value for the dynamical matrix vectors set_dynamical_matrix_key
(key)Overwrites internal key lookup value for the dynamical matrix vectors set_geometry_key
(key)Overwrites internal key lookup value for the geometry vectors set_key
(segment, key)Sets the segment lookup key set_supercell_key
(key)Overwrites internal key lookup value for the cell vectors write
(*args, **kwargs)Generic write method which should be overloaded in child-classes -
base_file
¶ File of the current Sile
-
dir_file
(filename=None)¶ File of the current Sile
-
exist
()¶ Query whether the file exists
-
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_dynamical_matrix
(**kwargs)[source]¶ Returns a GULP dynamical matrix model for the output of GULP
Parameters: - cutoff: float, optional
absolute values below the cutoff are considered 0. Defaults to 1e-4 eV/Ang**2.
- dtype: np.dtype (np.float64)
default data-type of the matrix
- order: list of str, optional
the order of which to try and read the dynamical matrix By default this is
['got'/'gout', 'FC']
. Note thatFC
corresponds to thefcSileGULP
file (FORCE_CONSTANTS_2ND
).
-
set_dyn_key
(key)¶ Overwrites internal key lookup value for the dynamical matrix vectors
-
set_dynamical_matrix_key
(key)[source]¶ Overwrites internal key lookup value for the dynamical matrix vectors
-
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.