More detailed description

class DispersionParameters

from_method   from_string  

from_string(string)

from_method(settings, dispersion_data)

class DispersionElement

calculate_interface   dispersion_data_load   dispersion_energy   dispersion_get_pair_para   dispersion_gradient   dispersion_hessian   prepare_interface  

module Dispersion

Prepare

prepare_interface(what = [], options = {})

Calculate

calculate_interface(what = [], options = {})

Calculation of dispersion energy and derivatives

Private methods

dispersion_data_load(filename)

dispersion_get_pair_para(atom1,atom2)

dispersion_energy

dispersion_gradient

dispersion_hessian