Functions/Subroutines
subroutine, public	pme_evaluate (ewald_env, ewald_pw, box, particle_set, vg_coulomb, fg_coulomb, pv_g, shell_particle_set, core_particle_set, fgshell_coulomb, fgcore_coulomb, use_virial, charges, atprop)
	...

Detailed Description

Function/Subroutine Documentation

subroutine, public pme::pme_evaluate	(	type(ewald_environment_type), pointer	ewald_env,
		type(ewald_pw_type), pointer	ewald_pw,
		type(cell_type), pointer	box,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), intent(out)	vg_coulomb,
		real(kind=dp), dimension(:, :), intent(out), optional	fg_coulomb,
		real(kind=dp), dimension(:, :), intent(out), optional	pv_g,
		type(particle_type), dimension(:), optional, pointer	shell_particle_set,
		type(particle_type), dimension(:), optional, pointer	core_particle_set,
		real(kind=dp), dimension(:, :), intent(out), optional	fgshell_coulomb,
		real(kind=dp), dimension(:, :), intent(out), optional	fgcore_coulomb,
		logical, intent(in)	use_virial,
		real(kind=dp), dimension(:), optional, pointer	charges,
		type(atprop_type), pointer	atprop )

...

Parameters

History: JGH (15-Mar-2001) : New electrostatic calculation and pressure tensor JGH (21-Mar-2001) : Complete rewrite JGH (21-Mar-2001) : Introduced real space density type for future parallelisation

Definition at line 93 of file pme.F.

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