sisl.io.gulp.fcSileGULP

class sisl.io.gulp.fcSileGULP(filename, *args, **kwargs)

GULP output file object

Methods

`base_directory`([relative_to])	Retrieve the base directory of the file, relative to the path relative_to
`close`()
`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 Hessian (force constant) matrix.
`read_hessian`(**kwargs)	Returns a sparse matrix in coo format which contains the GULP Hessian (force constant) matrix.
`write`(args, *kwargs)	Generic write method which should be overloaded in child-classes

Attributes

`base_file`	File of the current Sile
`file`	File of the current Sile

base_directory(relative_to='.'): Retrieve the base directory of the file, relative to the path relative_to

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 Hessian (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:

M (Hessian/force constant in `scipy.sparse.coo_matrix format`)

read_hessian(**kwargs)[source]

Returns a sparse matrix in coo format which contains the GULP Hessian (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:

M (Hessian/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.