Functions/Subroutines
subroutine, public	fist_pol_evaluate (atomic_kind_set, multipoles, ewald_env, ewald_pw, fist_nonbond_env, cell, particle_set, local_particles, thermo, vg_coulomb, pot_nonbond, f_nonbond, fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section, do_ipol)
	Main driver for evaluating energy/forces in a polarizable forcefield.

Detailed Description

History: CJM APRIL-30-2009: only uses fist_env Teodoro Laino [tlaino] - 05.2009 : Generalization to different Ewald methods (initial framework)

Function/Subroutine Documentation

subroutine, public fist_pol_scf::fist_pol_evaluate	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(multipole_type), pointer	multipoles,
		type(ewald_environment_type), pointer	ewald_env,
		type(ewald_pw_type), pointer	ewald_pw,
		type(fist_nonbond_env_type), pointer	fist_nonbond_env,
		type(cell_type), pointer	cell,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_particles,
		type(fist_energy_type), pointer	thermo,
		real(kind=dp)	vg_coulomb,
		real(kind=dp)	pot_nonbond,
		real(kind=dp), dimension(:, :)	f_nonbond,
		real(kind=dp), dimension(:, :)	fg_coulomb,
		logical, intent(in)	use_virial,
		real(kind=dp), dimension(3, 3)	pv_g,
		real(kind=dp), dimension(3, 3)	pv_nonbond,
		type(section_vals_type), pointer	mm_section,
		integer	do_ipol
	)

Main driver for evaluating energy/forces in a polarizable forcefield.

Parameters

Author: Toon..nosp@m.Vers.nosp@m.trael.nosp@m.en@g.nosp@m.mail..nosp@m.com (2010-03-01)

Definition at line 73 of file fist_pol_scf.F.

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