def test__evaluate():
pot = EamPotential(symbols=symbols,
func_pair=func_pair_name,
func_density=func_density_name,
func_embedding=func_embedding_name)
pot.evaluate(
r = r,
rho = rho,
rcut = r_max,
parameters = parameters)
#pot.obj_embedding.evaluate(
# rho=rho,
# r=r,
# parameters=parameters,
# o_pair=pot.obj_pair,
# o_density=pot.obj_density)
# RETEST USING AGGREGATED METHOD
print(80 * '-')
print("CONSTRUCTOR TEST FOR THE EMBEDDING FUNCTION IN EAMPOTENTIAL CLASS")
print(80 * '-')
pot = EamPotential(symbols=symbols,
func_pair=func_pair_name,
func_density=func_density_name,
func_embedding=func_embedding_name)
pot.evaluate(r=r, rho=rho, rcut=r_max, parameters=parameters)
print('type(pot.pair):{}'.format(type(pot.pair)))
for s1 in symbols:
for s2 in symbols:
k = '{}{}'.format(s1, s2)
print('{}:{}:{}'.format(k, type(pot.pair[k]), pot.pair[k].shape))
print('type(pot.density):{}'.format(type(pot.density)))
for s in symbols:
print('{}:{}:{}'.format(s, type(pot.density[s]), pot.density[s].shape))
print('type(pot.embedding):{}'.format(type(pot.embedding)))
for s in symbols:
print('{}:{}:{}'.format(s, type(pot.embedding[s]), pot.embedding[s].shape))
pot.symbols))
print('pot.parameter_names == {}'.format(\
pot.parameter_names))
print('pot.is_charge == {}'.format(\
pot.is_charge))
print('pot.param == {}'.format(\
pot.param))
print('type(pot.param) == {}'.format(\
str(type(pot.param))))
assert pot.potential_type == 'eam'
assert pot.symbols == symbols
assert pot.is_charge is False
assert isinstance(pot.param, dict)
#------------------------------------------------------------------------------
parameters = OrderedDict()
parameters['p_NiNi_D0'] = 1.0
parameters['p_NiNi_a'] = 1.0
parameters['p_NiNi_r0'] = lattice_info['Ni'][
'equilibrium_interatomic_distance']
parameters['d_Ni_rho0'] = 1.0
parameters['d_Ni_beta'] = 1.0
parameters['d_Ni_r0'] = lattice_info['Ni']['equilibrium_interatomic_distance']
parameters['e_Ni_ecoh'] = lattice_info['Ni']['cohesive_energy']
parameters['e_Ni_latticetype'] = lattice_info['Ni']['lattice_type']
parameters['e_Ni_B'] = lattice_info['Ni']['bulk_modulus']
parameters['e_Ni_a0'] = lattice_info['Ni']['lattice_parameter']
pot.evaluate(r=np.array(), rho=np.array(), parameters=parameters)