Documentation for module ewalds_multipole

Treats the electrostatic for multipoles (up to quadrupoles)

source: ewalds_multipole.F
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public Subroutines/Functions:

Computes the potential and the force for a lattice sum of multipoles (up to quadrupole)

RECURSIVE SUBROUTINEewald_multipole_evaluate(ewald_env, ewald_pw, nonbond_env, cell, particle_set, local_particles, energy_local, energy_glob, e_neut, e_self, task, do_correction_bonded, do_forces, do_stress, do_efield, radii, charges, dipoles, quadrupoles, forces_local, forces_glob, pv_local, pv_glob, efield0, efield1, efield2, iw, do_debug, atomic_kind_set, mm_section)

Computes the potential and the force for a lattice sum of multipoles (up to quadrupole)

Arguments:
POINTER
:: ewald_env ...
POINTER
:: ewald_pw ...
POINTER
:: nonbond_env ...
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: particle_set(:) ...
POINTER
:: local_particles ...
REAL(dp),
INTENT(inout)
:: energy_local ...
REAL(dp),
INTENT(inout)
:: energy_glob ...
REAL(dp),
INTENT(out)
:: e_neut ...
REAL(dp),
INTENT(out)
:: e_self ...
LOGICAL,
INTENT(in)
:: task(3) ...
LOGICAL,
INTENT(in)
:: do_correction_bonded ...
LOGICAL,
INTENT(in)
:: do_forces ...
LOGICAL,
INTENT(in)
:: do_stress ...
LOGICAL,
INTENT(in)
:: do_efield ...
REAL(dp),
OPTIONAL, POINTER
:: radii(:) ...
REAL(dp),
OPTIONAL, POINTER
:: charges(:) ...
REAL(dp),
OPTIONAL, POINTER
:: dipoles(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: quadrupoles(:,:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: forces_local(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: forces_glob(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: pv_local(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: pv_glob(:,:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: efield0(:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: efield1(:,:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: efield2(:,:) ...
INTEGER,
INTENT(in)
:: iw ...
LOGICAL,
INTENT(in)
:: do_debug ...
OPTIONAL, POINTER
:: atomic_kind_set(:) ...
OPTIONAL, POINTER
:: mm_section ...