qs_neighbor_lists Module Reference

Generate the atomic neighbor lists. More...

Data Types
type	local_atoms_type

Functions/Subroutines
subroutine, public	atom2d_cleanup (atom2d)
	free the internals of atom2d
subroutine, public	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.
subroutine, public	build_qs_neighbor_lists (qs_env, para_env, molecular, force_env_section)
	Build all the required neighbor lists for Quickstep.
subroutine, public	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.
subroutine, public	setup_neighbor_list (ab_list, basis_set_a, basis_set_b, qs_env, mic, symmetric, molecular, operator_type)
	Build a neighborlist.
subroutine, public	pair_radius_setup (present_a, present_b, radius_a, radius_b, pair_radius, prmin)
	...
subroutine, public	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.

Detailed Description

Generate the atomic neighbor lists.

History

• List rebuild for sab_orb neighbor list (10.09.2002,MK)
• List rebuild for all lists (25.09.2002,MK)
• Row-wise parallelized version (16.06.2003,MK)
• Row- and column-wise parallelized version (19.07.2003,MK)
• bug fix for non-periodic case (23.02.06,MK)
• major refactoring (25.07.10,jhu)

Author

Matthias Krack (08.10.1999,26.03.2002,16.06.2003)

Function/Subroutine Documentation

atom2d_cleanup()

subroutine, public qs_neighbor_lists::atom2d_cleanup

(

type(local_atoms_type), dimension(:)

atom2d

)

free the internals of atom2d

Parameters

atom2d	...

Definition at line 131 of file qs_neighbor_lists.F.

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atom2d_build()

subroutine, public qs_neighbor_lists::atom2d_build	(	type(local_atoms_type), dimension(:)	atom2d,
		type(distribution_1d_type), pointer	distribution_1d,
		type(distribution_2d_type), pointer	distribution_2d,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		logical	molecule_only,
		type(particle_type), dimension(:), pointer	particle_set
	)

Build some distribution structure of atoms, refactored from build_qs_neighbor_lists.

Parameters

atom2d	output
distribution_1d	...
distribution_2d	...
atomic_kind_set	...
molecule_set	...
molecule_only	...
particle_set	...

Author

JH

Definition at line 172 of file qs_neighbor_lists.F.

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build_qs_neighbor_lists()

subroutine, public qs_neighbor_lists::build_qs_neighbor_lists	(	type(qs_environment_type), pointer	qs_env,
		type(mp_para_env_type), pointer	para_env,
		logical, optional	molecular,
		type(section_vals_type), pointer	force_env_section
	)

Build all the required neighbor lists for Quickstep.

Parameters

qs_env	...
para_env	...
molecular	...
force_env_section	...

Date

28.08.2000

History

• Major refactoring (25.07.2010,jhu)

Author

MK

Version

1.0

Definition at line 287 of file qs_neighbor_lists.F.

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build_neighbor_lists()

subroutine, public qs_neighbor_lists::build_neighbor_lists	(	type(neighbor_list_set_p_type), dimension(:), pointer	ab_list,
		type(particle_type), dimension(:), pointer	particle_set,
		type(local_atoms_type), dimension(:), intent(in)	atom,
		type(cell_type), pointer	cell,
		real(dp), dimension(:, :), intent(in)	pair_radius,
		real(dp), intent(in)	subcells,
		logical, intent(in), optional	mic,
		logical, intent(in), optional	symmetric,
		logical, intent(in), optional	molecular,
		integer, dimension(:), optional, pointer	subset_of_mol,
		integer, optional	current_subset,
		character(len=*), intent(in), optional	operator_type,
		character(len=*), intent(in)	nlname,
		integer, dimension(:), intent(in), optional	atomb_to_keep
	)

Build simple pair neighbor lists.

Parameters

ab_list	...
particle_set	...
atom	...
cell	...
pair_radius	...
subcells	...
mic	...
symmetric	...
molecular	...
subset_of_mol	...
current_subset	...
operator_type	...
nlname	...
atomb_to_keep	the list of atom indices to keep for pairs from the atom2db_list

Date

20.03.2002

History

• Major refactoring (25.07.2010,jhu)
• Added option to filter out atoms from list_b (08.2018, A. Bussy)

Author

MK

Version

2.0

Definition at line 1064 of file qs_neighbor_lists.F.

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setup_neighbor_list()

subroutine, public qs_neighbor_lists::setup_neighbor_list	(	type(neighbor_list_set_p_type), dimension(:), pointer	ab_list,
		type(gto_basis_set_p_type), dimension(:), pointer	basis_set_a,
		type(gto_basis_set_p_type), dimension(:), optional, pointer	basis_set_b,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	mic,
		logical, intent(in), optional	symmetric,
		logical, intent(in), optional	molecular,
		character(len=*), intent(in), optional	operator_type
	)

Build a neighborlist.

Parameters

ab_list	...
basis_set_a	...
basis_set_b	...
qs_env	...
mic	...
symmetric	...
molecular	...
operator_type	...

Date

14.03.2016

Author

JGH

Definition at line 1503 of file qs_neighbor_lists.F.

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pair_radius_setup()

subroutine, public qs_neighbor_lists::pair_radius_setup	(	logical, dimension(:), intent(in)	present_a,
		logical, dimension(:), intent(in)	present_b,
		real(dp), dimension(:), intent(in)	radius_a,
		real(dp), dimension(:), intent(in)	radius_b,
		real(dp), dimension(:, :), intent(out)	pair_radius,
		real(dp), intent(in), optional	prmin
	)

...

Parameters

present_a	...
present_b	...
radius_a	...
radius_b	...
pair_radius	...
prmin	...

Definition at line 1664 of file qs_neighbor_lists.F.

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write_neighbor_lists()

subroutine, public qs_neighbor_lists::write_neighbor_lists	(	type(neighbor_list_set_p_type), dimension(:), pointer	ab,
		type(particle_type), dimension(:), pointer	particle_set,
		type(cell_type), pointer	cell,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	neighbor_list_section,
		character(len=*), intent(in)	nl_type,
		character(len=*), intent(in)	middle_name,
		character(len=*), intent(in)	nlname
	)

Write a set of neighbor lists to the output unit.

Parameters

ab	...
particle_set	...
cell	...
para_env	...
neighbor_list_section	...
nl_type	...
middle_name	...
nlname	...

Date

04.03.2002

History

• Adapted to the new parallelized neighbor list version (26.06.2003,MK)

Author

MK

Version

1.0

Definition at line 1814 of file qs_neighbor_lists.F.

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