def __init__(self, symbols):
potential_type = GeneralizedLennardJonesPotential.potential_type
PairPotential.__init__(self,
symbols=symbols,
potential_type=potential_type,
is_charge=False)
self.function_pair = func_pair_generalized_lj_w_cutoff
def __init__(self, symbols):
potential_type = GeneralizedLennardJonesPotential.potential_type
PairPotential.__init__(self,
symbols=symbols,
potential_type=potential_type,
is_charge=False)
self.pair_function = GeneralizedLennardJonesPotential.pair_function
def __init__(self, symbols):
PairPotential.__init__(self,
symbols,
potential_type='lj',
is_charge=False)
self.initialize_parameter_names()
self.initialize_parameters()
def __init__(self, symbols):
self.pair_potential_parameters = ['b1', 'b2', 'r1', 'V0', 'delta']
self.potential_type_name = 'general_lj'
PairPotential.__init__(self,
symbols=symbols,
potential_type=self.potential_type_name,
is_charge=False)
self.function_pair = function_generalized_lj_pair
def __init__(self, symbols):
PairPotential.__init__(self,
symbols,
potential_type='buckingham',
is_charge=True)
# override the base attributes
self.pair_potential_parameters = self.PAIR_POTENTIAL_PARAMETERS
def __init__(self, symbols):
self.pair_potential_parameters = self.pair_potential_parameters
PairPotential.__init__(self,
symbols,
potential_type=self.potential_type,
is_charge=False)
def __init__(self,symbols):
self.pair_potential_parameters = ['phi0','gamma','r0']
PairPotential.__init__(self,
symbols,
potential_type='bornmeyer',
is_charge=False)
def __init__(self, symbols):
self.pair_potential_parameters = ['D0', 'a', 'r0']
PairPotential.__init__(self,
symbols=symbols,
potential_type='morse',
is_charge=False)