sarkas.potentials.coulomb.coulomb_force_pppm#

sarkas.potentials.coulomb.coulomb_force_pppm(r_in, pot_matrix)[source]#

Numba’d function to calculate the potential and force between two particles when the pppm algorithm is chosen.

Parameters

  • r_in (float) – Distance between two particles.

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

    Shape = (3, sarkas.core.Parameters.num_species, sarkas.core.Parameters.num_species) .

Returns

  • u_r (float) – Potential value.

  • f_r (float) – Force between two particles.

Examples

>>> import numpy as np
>>> r = 2.0
>>> pot_matrix = np.array([ 1.0, 0.5, 0.0])
>>> coulomb_force_pppm(r, pot_matrix)
(0.07864960352514257, 0.14310167611771996)