ewalds_multipole Module Reference

Treats the electrostatic for multipoles (up to quadrupoles) More...

Functions/Subroutines
recursive subroutine, public	ewald_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)

Detailed Description

Treats the electrostatic for multipoles (up to quadrupoles)

Author

Teodoro Laino [tlaino] - 12.2007 - University of Zurich inclusion of optional electric field damping for the polarizable atoms Rodolphe Vuilleumier and Mathieu Salanne - 12.2009

Function/Subroutine Documentation

ewald_multipole_evaluate()

recursive subroutine, public ewalds_multipole::ewald_multipole_evaluate	(	type(ewald_environment_type), pointer	ewald_env,
		type(ewald_pw_type), pointer	ewald_pw,
		type(fist_nonbond_env_type), pointer	nonbond_env,
		type(cell_type), pointer	cell,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_particles,
		real(kind=dp), intent(inout)	energy_local,
		real(kind=dp), intent(inout)	energy_glob,
		real(kind=dp), intent(out)	e_neut,
		real(kind=dp), intent(out)	e_self,
		logical, dimension(3), intent(in)	task,
		logical, intent(in)	do_correction_bonded,
		logical, intent(in)	do_forces,
		logical, intent(in)	do_stress,
		logical, intent(in)	do_efield,
		real(kind=dp), dimension(:), optional, pointer	radii,
		real(kind=dp), dimension(:), optional, pointer	charges,
		real(kind=dp), dimension(:, :), optional, pointer	dipoles,
		real(kind=dp), dimension(:, :, :), optional, pointer	quadrupoles,
		real(kind=dp), dimension(:, :), intent(inout), optional	forces_local,
		real(kind=dp), dimension(:, :), intent(inout), optional	forces_glob,
		real(kind=dp), dimension(:, :), intent(inout), optional	pv_local,
		real(kind=dp), dimension(:, :), intent(inout), optional	pv_glob,
		real(kind=dp), dimension(:), intent(out), optional	efield0,
		real(kind=dp), dimension(:, :), intent(out), optional	efield1,
		real(kind=dp), dimension(:, :), intent(out), optional	efield2,
		integer, intent(in)	iw,
		logical, intent(in)	do_debug,
		type(atomic_kind_type), dimension(:), optional, pointer	atomic_kind_set,
		type(section_vals_type), optional, pointer	mm_section
	)

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

Parameters

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	...

Note

atomic_kind_set and mm_section are between the arguments only for debug purpose (therefore optional) and can be avoided when this function is called in other part of the program

Note

When a gaussian multipole is used instead of point multipole, i.e. when radii(i)>0, the electrostatic fields (efield0, efield1, efield2) become derivatives of the electrostatic potential energy towards these gaussian multipoles.

Author

Teodoro Laino [tlaino] - 12.2007 - University of Zurich

Definition at line 117 of file ewalds_multipole.F.

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