Generate the atomic neighbor lists for FIST. More...

Functions/Subroutines
subroutine, public	build_fist_neighbor_lists (atomic_kind_set, particle_set, local_particles, cell, r_max, r_minsq, ei_scale14, vdw_scale14, nonbonded, para_env, build_from_scratch, geo_check, mm_section, full_nl, exclusions)
	...

Detailed Description

Generate the atomic neighbor lists for FIST.

History

build and update merged (11.02.2005,MK)
bug fix for PERIODIC NONE (24.02.06,MK)
Major rewriting (light memory neighbor lists): teo and joost (05.2006)
Completely new algorithm for the neighbor lists (faster and memory lighter) (Teo 08.2006)

Author: MK (19.11.2002,24.07.2003) Teodoro Laino (08.2006) - MAJOR REWRITING

Function/Subroutine Documentation

subroutine, public fist_neighbor_lists::build_fist_neighbor_lists	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(cell_type), pointer	cell,
		real(dp), dimension(:, :), intent(in)	r_max,
		real(dp), dimension(:, :), intent(in)	r_minsq,
		real(kind=dp), intent(in)	ei_scale14,
		real(kind=dp), intent(in)	vdw_scale14,
		type(fist_neighbor_type), pointer	nonbonded,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in)	build_from_scratch,
		logical, intent(in)	geo_check,
		type(section_vals_type), pointer	mm_section,
		logical, dimension(:, :), optional, pointer	full_nl,
		type(exclusion_type), dimension(:), optional	exclusions
	)

...

Parameters

Definition at line 99 of file fist_neighbor_lists.F.

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