sisl.io.gulp.fcSileGULP

class sisl.io.gulp.fcSileGULP(filename, mode='r', comment=None, *args, **kwargs)

Bases: sisl.io.gulp.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
base_file	File of the current Sile
file	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)

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

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.