qs_neighbor_lists.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_neighbor_lists
	Generate the atomic neighbor lists.

Functions/Subroutines
subroutine, public	qs_neighbor_lists::atom2d_cleanup (atom2d)
	free the internals of atom2d More...
subroutine, public	qs_neighbor_lists::atom2d_build (atom2d, distribution_1d, distribution_2d, atomic_kind_set, molecule_set, molecule_only, particle_set)
	Build some distribution structure of atoms, refactored from build_qs_neighbor_lists. More...
subroutine, public	qs_neighbor_lists::build_qs_neighbor_lists (qs_env, para_env, molecular, force_env_section)
	Build all the required neighbor lists for Quickstep. More...
subroutine, public	qs_neighbor_lists::build_neighbor_lists (ab_list, particle_set, atom, cell, pair_radius, subcells, mic, symmetric, molecular, subset_of_mol, current_subset, operator_type, nlname, atomb_to_keep)
	Build simple pair neighbor lists. More...
subroutine, public	qs_neighbor_lists::setup_neighbor_list (ab_list, basis_set_a, basis_set_b, qs_env, mic, symmetric, molecular, operator_type)
	Build a neighborlist. More...
subroutine, public	qs_neighbor_lists::pair_radius_setup (present_a, present_b, radius_a, radius_b, pair_radius, prmin)
	... More...
subroutine, public	qs_neighbor_lists::write_neighbor_lists (ab, particle_set, cell, para_env, neighbor_list_section, nl_type, middle_name, nlname)
	Write a set of neighbor lists to the output unit. More...