Define the neighbor list data types and the corresponding functionality. More...

Functions/Subroutines
subroutine, public	neighbor_list_iterator_create (iterator_set, nl, search, nthread)
	Neighbor list iterator functions. More...

subroutine, public	neighbor_list_iterator_release (iterator_set)
	... More...

subroutine, public	nl_set_sub_iterator (iterator_set, ikind, jkind, iatom, mepos)
	... More...

integer function, public	neighbor_list_iterate (iterator_set, mepos)
	... More...

integer function, public	nl_sub_iterate (iterator_set, mepos)
	... More...

subroutine, public	get_iterator_info (iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
	... More...

subroutine, public	get_iterator_task (iterator_set, task, mepos)
	Captures the current state of the iterator in a neighbor_list_task_type. More...

subroutine, public	add_neighbor_list (neighbor_list_set, atom, neighbor_list)
	Add a new neighbor list to a neighbor list set. More...

subroutine, public	add_neighbor_node (neighbor_list, neighbor, cell, r, exclusion_list, nkind)
	Add a new neighbor list node to a neighbor list. More...

subroutine, public	allocate_neighbor_list_set (neighbor_list_set, symmetric)
	Allocate and initialize a set of neighbor lists. More...

subroutine, public	deallocate_neighbor_list_set (neighbor_list_set)
	Deallocate a neighbor list set. More...

subroutine, public	get_neighbor_list_set (neighbor_list_set, nlist, symmetric)
	Return the components of a neighbor list set. More...

subroutine, public	get_neighbor_list_set_p (neighbor_list_sets, nlist, symmetric)
	Return the components of the first neighbor list set. More...

subroutine, public	release_neighbor_list_sets (nlists)
	releases an array of neighbor_list_sets More...

Detailed Description

Define the neighbor list data types and the corresponding functionality.

History

cleaned (23.07.2003,MK)
full refactoring, list iterators (20.10.2010, JGH)
add get_neighbor_list_set_p, return info for a set of neighborlists (07.2014,JGH)

Author: Matthias Krack (21.06.2000)

Function/Subroutine Documentation

◆ neighbor_list_iterator_create()

subroutine, public qs_neighbor_list_types::neighbor_list_iterator_create	(	type(neighbor_list_iterator_p_type), dimension(:), pointer	iterator_set,
		type(neighbor_list_set_p_type), dimension(:), pointer	nl,
		logical, intent(in), optional	search,
		integer, intent(in), optional	nthread
	)

Neighbor list iterator functions.

Parameters

iterator_set	...
nl	...
search	...
nthread	...

Date: 28.07.2010

Author: jhu

Version: 1.0

Definition at line 164 of file qs_neighbor_list_types.F.

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◆ neighbor_list_iterator_release()

subroutine, public qs_neighbor_list_types::neighbor_list_iterator_release ( type(neighbor_list_iterator_p_type), dimension(:), pointer iterator_set )

...

Parameters

iterator_set ...

Definition at line 250 of file qs_neighbor_list_types.F.

◆ nl_set_sub_iterator()

subroutine, public qs_neighbor_list_types::nl_set_sub_iterator	(	type(neighbor_list_iterator_p_type), dimension(:), pointer	iterator_set,
		integer, intent(in)	ikind,
		integer, intent(in)	jkind,
		integer, intent(in)	iatom,
		integer, intent(in), optional	mepos
	)

...

Parameters

iterator_set	...
ikind	...
jkind	...
iatom	...
mepos	...

Definition at line 287 of file qs_neighbor_list_types.F.

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◆ neighbor_list_iterate()

integer function, public qs_neighbor_list_types::neighbor_list_iterate	(	type(neighbor_list_iterator_p_type), dimension(:), pointer	iterator_set,
		integer, optional	mepos
	)

...

Parameters

iterator_set	...
mepos	...

Returns: ...

Definition at line 350 of file qs_neighbor_list_types.F.

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◆ nl_sub_iterate()

integer function, public qs_neighbor_list_types::nl_sub_iterate	(	type(neighbor_list_iterator_p_type), dimension(:), pointer	iterator_set,
		integer, intent(in), optional	mepos
	)

...

Parameters

iterator_set	...
mepos	...

Returns: ...

Definition at line 439 of file qs_neighbor_list_types.F.

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◆ get_iterator_info()

subroutine, public qs_neighbor_list_types::get_iterator_info	(	type(neighbor_list_iterator_p_type), dimension(:), pointer	iterator_set,
		integer, optional	mepos,
		integer, optional	ikind,
		integer, optional	jkind,
		integer, optional	nkind,
		integer, optional	ilist,
		integer, optional	nlist,
		integer, optional	inode,
		integer, optional	nnode,
		integer, optional	iatom,
		integer, optional	jatom,
		real(dp), dimension(3), optional	r,
		integer, dimension(3), optional	cell
	)

...

Parameters

iterator_set	...
mepos	...
ikind	...
jkind	...
nkind	...
ilist	...
nlist	...
inode	...
nnode	...
iatom	...
jatom	...
r	...
cell	...

Definition at line 547 of file qs_neighbor_list_types.F.

◆ get_iterator_task()

subroutine, public qs_neighbor_list_types::get_iterator_task	(	type(neighbor_list_iterator_p_type), dimension(:), pointer	iterator_set,
		type(neighbor_list_task_type), intent(out)	task,
		integer, optional	mepos
	)

Captures the current state of the iterator in a neighbor_list_task_type.

Parameters

iterator_set	the iterator / array of iterators (for multiple threads)
task	the task structure which is returned
mepos	OpenMP thread index

Definition at line 593 of file qs_neighbor_list_types.F.

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◆ add_neighbor_list()

subroutine, public qs_neighbor_list_types::add_neighbor_list	(	type(neighbor_list_set_type), pointer	neighbor_list_set,
		integer, intent(in)	atom,
		type(neighbor_list_type), pointer	neighbor_list
	)

Add a new neighbor list to a neighbor list set.

Parameters

neighbor_list_set	...
atom	...
neighbor_list	...

Date: 13.09.2000

Author: MK

Version: 1.0

Definition at line 628 of file qs_neighbor_list_types.F.

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◆ add_neighbor_node()

subroutine, public qs_neighbor_list_types::add_neighbor_node	(	type(neighbor_list_type), pointer	neighbor_list,
		integer, intent(in)	neighbor,
		integer, dimension(3), intent(in)	cell,
		real(dp), dimension(3), intent(in)	r,
		integer, dimension(:), optional, pointer	exclusion_list,
		integer, intent(in), optional	nkind
	)

Add a new neighbor list node to a neighbor list.

Parameters

neighbor_list	...
neighbor	...
cell	...
r	...
exclusion_list	...
nkind	...

Date: 23.06.2000

Author: MK

Version: 1.0

Definition at line 718 of file qs_neighbor_list_types.F.

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◆ allocate_neighbor_list_set()

subroutine, public qs_neighbor_list_types::allocate_neighbor_list_set	(	type(neighbor_list_set_type), pointer	neighbor_list_set,
		logical, intent(in)	symmetric
	)

Allocate and initialize a set of neighbor lists.

Parameters

neighbor_list_set	...
symmetric	...

Date: 23.06.2000

Author: MK

Version: 1.0

Definition at line 814 of file qs_neighbor_list_types.F.

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◆ deallocate_neighbor_list_set()

subroutine, public qs_neighbor_list_types::deallocate_neighbor_list_set ( type(neighbor_list_set_type), pointer neighbor_list_set )

Deallocate a neighbor list set.

Parameters

neighbor_list_set ...

Date: 03.11.2000

Author: MK

Version: 1.0

Definition at line 873 of file qs_neighbor_list_types.F.

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◆ get_neighbor_list_set()

subroutine, public qs_neighbor_list_types::get_neighbor_list_set	(	type(neighbor_list_set_type), pointer	neighbor_list_set,
		integer, intent(out), optional	nlist,
		logical, intent(out), optional	symmetric
	)

Return the components of a neighbor list set.

Parameters

neighbor_list_set	...
nlist	...
symmetric	...

Date: 10.11.2000

Author: MK

Version: 1.0

Definition at line 964 of file qs_neighbor_list_types.F.

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◆ get_neighbor_list_set_p()

subroutine, public qs_neighbor_list_types::get_neighbor_list_set_p	(	type(neighbor_list_set_p_type), dimension(:), pointer	neighbor_list_sets,
		integer, intent(out), optional	nlist,
		logical, intent(out), optional	symmetric
	)

Return the components of the first neighbor list set.

Parameters

neighbor_list_sets	...
nlist	...
symmetric	...

Date: 07.2014

Author: JGH

Version: 1.0

Definition at line 992 of file qs_neighbor_list_types.F.

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◆ release_neighbor_list_sets()

subroutine, public qs_neighbor_list_types::release_neighbor_list_sets ( type(neighbor_list_set_p_type), dimension(:), pointer nlists )

releases an array of neighbor_list_sets

Parameters

nlists ...

Author: Ole Schuett

Definition at line 1096 of file qs_neighbor_list_types.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ neighbor_list_iterator_create()

◆ neighbor_list_iterator_release()

◆ nl_set_sub_iterator()

◆ neighbor_list_iterate()

◆ nl_sub_iterate()

◆ get_iterator_info()

◆ get_iterator_task()

◆ add_neighbor_list()

◆ add_neighbor_node()

◆ allocate_neighbor_list_set()

◆ deallocate_neighbor_list_set()

◆ get_neighbor_list_set()

◆ get_neighbor_list_set_p()

◆ release_neighbor_list_sets()