soprano.calculate.gulp.charges

Get charges using GULP

Functions

get_gulp_charges(s[, charge_method, ...])

Calculate the atomic partial charges using GULP.

soprano.calculate.gulp.charges.get_gulp_charges(s, charge_method='eem', save_charges=True, gulp_command='gulp', gulp_path=None)

Calculate the atomic partial charges using GULP.

Parameters:

s (ase.Atoms): the structure to calculate the energy of

charge_method (Optional[str]): which method to use for atomic partial

charge calculation. Can be any of

‘eem’, ‘qeq’ and ‘pacha’.

Default is ‘eem’.

save_charges (Optional[bool]): whether to save or not the charges in

the given ase.Atoms object. Default is

True.

gulp_command (Optional[str]): command required to call the GULP

executable.

gulp_path (Optional[str]): path where the GULP executable can be

found. If not present, the GULP command

will be invoked directly (assuming the

executable is in the system PATH).

Returns:

charges(np.array(float)): per-atom partial charges