def plot_eam_potential_from_setflfile(filename):
import matplotlib.pyplot as plt
fig, ax = plt.subplots(3, 1)
setfl = SeatonSetflReader(path=setfl_filename)
setfl.read()
# plot the pair potential function
for pair in setfl.element_pairs:
pair_x = create_r(setfl.n_r * setfl.d_r, setfl.n_r)
pair_y = setfl.pair_function(pair) / pair_x
ax[0].plot(pair_x, pair_y, label=pair)
ax[0].legend()
# plot the density functions
for s in setfl.elements:
dens_x = create_r(setfl.n_r * setfl.d_r, setfl.n_r)
dens_y = setfl.density_function(s)
ax[1].plot(dens_x, dens_y, label=s)
ax[1].legend()
# plot the embedding energy function
for s in setfl.elements:
embed_x = create_r(setfl.n_rho * setfl.d_rho, setfl.n_rho)
embed_y = setfl.embedding_function(s)
ax[2].plot(embed_x, embed_y, label=s)
ax[2].legend()
fig.tight_layout()
plt.show()
fig.tight_layout()
plt.show()
if __name__ == "__main__":
#setfl_filename = os.path.join(
# 'test_EamSetflFile',
# 'Ni1_Mendelev_2010.eam.fs')
setfl_filename = os.path.join(
pypospack.utils.get_pypospack_root_directory(), 'data', 'potentials',
'Ni__eam', 'Mishin-Ni-Al-2009.eam.alloy')
setfl_reader = SeatonSetflReader(path=setfl_filename)
setfl_reader.read()
print("elements: ", setfl_reader.elements)
print("element_pairs: ", setfl_reader.element_pairs)
print("n_rho: ", setfl_reader.n_rho)
print("d_rho: ", setfl_reader.d_rho)
print("n_r: ", setfl_reader.n_r)
print("d_r: ", setfl_reader.d_r)
print("cutoff: ", setfl_reader.cutoff)
assert len(setfl_reader.embedding_function("Ni")) == setfl_reader.n_r
assert len(setfl_reader.density_function("Ni")) == setfl_reader.n_rho
assert len(setfl_reader.pair_function("NiNi")) == setfl_reader.n_r
plot_eam_potential_from_setflfile(setfl_filename)