pyxtal.potentials.LJ_cluster module

pyxtal.potentials.LJ_cluster.LJ(pos, dim, mu=0.1, shift=False)

Calculate the total energy Args: pos: 1D array with N*dim numbers representing the atomic positions dim: dimension of the hyper/normal space output E: the total energy with punishing function

pyxtal.potentials.LJ_cluster.LJ_force(pos, dim, mu=0.1, shift=False)