subcell_types Module Reference

subcell types and allocation routines More...

Data Types
type	subcell_type

Functions/Subroutines
subroutine, public	allocate_subcell (subcell, nsubcell, maxatom, cell)
	Allocate and initialize a subcell grid structure for the atomic neighbor search.
subroutine, public	deallocate_subcell (subcell)
	Deallocate a subcell grid structure.
subroutine, public	reorder_atoms_subcell (atom_list, kind_of, work)
	...
subroutine, public	give_ijk_subcell (r, i, j, k, cell, nsubcell)
	...

Detailed Description

subcell types and allocation routines

History

• Separated from qs_neighbor_lists (25.07.2010,jhu)

Author

Matthias Krack

Function/Subroutine Documentation

allocate_subcell()

subroutine, public subcell_types::allocate_subcell	(	type(subcell_type), dimension(:, :, :), pointer	subcell,
		integer, dimension(3), intent(in)	nsubcell,
		integer, intent(in), optional	maxatom,
		type(cell_type), optional, pointer	cell )

Allocate and initialize a subcell grid structure for the atomic neighbor search.

Parameters

subcell	...
nsubcell	...
maxatom	...
cell	...

Date

12.06.2003

Author

MK

Version

1.0

Definition at line 54 of file subcell_types.F.

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deallocate_subcell()

subroutine, public subcell_types::deallocate_subcell

(

type(subcell_type), dimension(:, :, :), pointer

subcell

)

Deallocate a subcell grid structure.

Parameters

subcell

...

Date

16.06.2003

Author

MK

Version

1.0

Definition at line 121 of file subcell_types.F.

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reorder_atoms_subcell()

subroutine, public subcell_types::reorder_atoms_subcell	(	integer, dimension(:), pointer	atom_list,
		integer, dimension(:), intent(in)	kind_of,
		integer, dimension(:)	work )

...

Parameters

atom_list	...
kind_of	...
work	...

History

08.2006 created [tlaino]

Author

Teodoro Laino

Definition at line 153 of file subcell_types.F.

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give_ijk_subcell()

subroutine, public subcell_types::give_ijk_subcell	(	real(kind=dp), dimension(3)	r,
		integer, intent(out)	i,
		integer, intent(out)	j,
		integer, intent(out)	k,
		type(cell_type), pointer	cell,
		integer, dimension(3), intent(in)	nsubcell )

...

Parameters

r	...
i	...
j	...
k	...
cell	...
nsubcell	...

History

08.2006 created [tlaino]

Author

Teodoro Laino

Definition at line 190 of file subcell_types.F.

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