sisl.io.gulp.fcSileGULP
- class sisl.io.gulp.fcSileGULP(filename, mode='r', comment=None, *args, **kwargs)
Bases:
SileGULP
GULP output file object
Methods
dir_file
([filename, filename_base])File of the current Sile
read
(*args, **kwargs)Generic read method which should be overloaded in child-classes
read_force_constant
(**kwargs)Returns a sparse matrix in coo format which contains the GULP force constant matrix.
write
(*args, **kwargs)Generic write method which should be overloaded in child-classes
File of the current Sile
File of the current Sile
- __init__(filename, mode='r', comment=None, *args, **kwargs)
- property base_file
File of the current Sile
- 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_force_constant(**kwargs)[source]
Returns a sparse matrix in coo format which contains the GULP force constant matrix.
This routine expects the units to be in eV/Ang**2.
- Parameters
cutoff (float, optional) – absolute values below the cutoff are considered 0. Defaults to 0 eV/Ang**2.
dtype (np.dtype (np.float64)) – default data-type of the matrix
- Returns
FC
- Return type
force constant in
scipy.sparse.coo_matrix
format
- to_json()
- 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.