sarkas.potentials.lennardjones.potential_derivatives#

sarkas.potentials.lennardjones.potential_derivatives(r, pot_matrix)[source]#

Calculate the first and second derivatives of the potential.

Parameters

  • r_in (float) – Distance between two particles.

  • pot_matrix (numpy.ndarray) – It contains potential dependent variables.

Returns

  • u_r (float, numpy.ndarray) – Potential value.

  • dv_dr (float, numpy.ndarray) – First derivative of the potential.

  • d2v_dr2 (float, numpy.ndarray) – Second derivative of the potential.