sarkas.potentials.force_pm.update#

sarkas.potentials.force_pm.update(pos, charges, masses, mesh_sizes, mesh_spacings, mesh_volume, box_volume, G_k, kx_v, ky_v, kz_v, cao)[source]#

Calculate the long range part of particles’ accelerations.

Parameters

  • pos (numpy.ndarray) – Particles’ positions.

  • charges (numpy.ndarray) – Particles’ charges.

  • masses (numpy.ndarray) – Particles’ masses.

  • mesh_sizes (numpy.ndarray) – Mesh points per direction.

  • mesh_spacings (numpy.ndarray) – Width of the mesh cells.

  • mesh_volume (float) – Non-zero volume of the mesh.

  • box_volume (float) – Non-zero box volume (area in 2D).

  • G_k (numpy.ndarray) – Optimized Green’s function.

  • kx_v (numpy.ndarray) – Array of kx values.

  • ky_v (numpy.ndarray) – Array of ky values.

  • kz_v (numpy.ndarray) – Array of kz values.

  • cao (numpy.ndarray) – Charge order parameter.

Returns

  • pot_particle (numpy.ndarray) – Long range part of the potential for each particle.

  • acc_f (numpy.ndarray) – Long range part of particles’ accelerations.