def initialize_particles(n_atoms, temperature, rho): U = initialize_positions(n_atoms, rho) box = initialize_box(n_atoms, rho) V = initialize_velocities(U, temperature) epot, F, Vir = fortran_lj(U, box) return U, V, F, box[0]
def lennard_jones(U, box): return fortran_lj(U, numpy.array([box,box,box]))
def lennard_jones(U, box): return fortran_lj(U, numpy.array([box, box, box]))