Data Types
type	realspace_grid_desc_p_type

type	realspace_grid_desc_type

type	realspace_grid_input_type

type	realspace_grid_p_type

type	realspace_grid_type

Functions/Subroutines
pure integer function, public	rs_grid_locate_rank (rs_desc, rank_in, shift)
	returns the 1D rank of the task which is a cartesian shift away from 1D rank rank_in only possible if rs_grid is a distributed grid

subroutine, public	rs_grid_create_descriptor (desc, pw_grid, input_settings, border_points)
	Determine the setup of real space grids - this is divided up into the creation of a descriptor and the actual grid itself (see rs_grid_create)

subroutine, public	rs_grid_create (rs, desc)
	...

pure subroutine, public	rs_grid_reorder_ranks (desc, real2virtual)
	Defines a new ordering of ranks on this realspace grid, recalculating the data bounds and reallocating the grid. As a result, each MPI process now has a real rank (i.e., its rank in the MPI communicator from the pw grid) and a virtual rank (the rank of the process where the data now owned by this process would reside in an ordinary cartesian distribution). NB. Since the grid size required may change, the caller should be sure to release and recreate the corresponding rs_grids The descreal2virtual and descvirtual2real arrays can be used to map a physical rank to the 'rank' of data owned by that process and vice versa.

subroutine, public	rs_grid_print (rs, iounit)
	Print information on grids to output.

subroutine, public	transfer_rs2pw (rs, pw)
	...

subroutine, public	transfer_pw2rs (rs, pw)
	...

subroutine, public	rs_grid_zero (rs)
	Initialize grid to zero.

subroutine, public	rs_grid_mult_and_add (rs1, rs2, rs3, scalar)
	rs1(i) = rs1(i) + rs2(i)*rs3(i)

subroutine, public	rs_grid_set_box (pw_grid, rs)
	Set box matrix info for real space grid This is needed for variable cell simulations.

subroutine, public	rs_grid_retain_descriptor (rs_desc)
	retains the given rs grid descriptor (see doc/ReferenceCounting.html)

subroutine, public	rs_grid_release (rs_grid)
	releases the given rs grid (see doc/ReferenceCounting.html)

subroutine, public	rs_grid_release_descriptor (rs_desc)
	releases the given rs grid descriptor (see doc/ReferenceCounting.html)

integer function, public	rs_grid_max_ngpts (desc)
	returns the maximum number of points in the local grid of any process to account for the case where the grid may later be reordered

pure logical function, public	map_gaussian_here (rs_grid, h_inv, ra, offset, group_size, my_pos)
	...

Variables
integer, parameter, public	rsgrid_distributed = 0

integer, parameter, public	rsgrid_replicated = 1

integer, parameter, public	rsgrid_automatic = 2

Detailed Description

Note: Basic type for real space grid methods

History: JGH (22-May-2002) : New routine rs_grid_zero JGH (12-Jun-2002) : Bug fix for mpi groups JGH (19-Jun-2003) : Added routine for task distribution JGH (23-Nov-2003) : Added routine for task loop separation

Author: JGH (18-Mar-2001)

Function/Subroutine Documentation

◆ rs_grid_locate_rank()

pure integer function, public realspace_grid_types::rs_grid_locate_rank	(	type(realspace_grid_desc_type), intent(in)	rs_desc,
		integer, intent(in)	rank_in,
		integer, dimension(3), intent(in)	shift
	)

returns the 1D rank of the task which is a cartesian shift away from 1D rank rank_in only possible if rs_grid is a distributed grid

Parameters

rs_desc	...
rank_in	...
shift	...

Returns: ...

Definition at line 172 of file realspace_grid_types.F.

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◆ rs_grid_create_descriptor()

subroutine, public realspace_grid_types::rs_grid_create_descriptor	(	type(realspace_grid_desc_type), pointer	desc,
		type(pw_grid_type), intent(inout), target	pw_grid,
		type(realspace_grid_input_type), intent(in)	input_settings,
		integer, intent(in), optional	border_points
	)

Determine the setup of real space grids - this is divided up into the creation of a descriptor and the actual grid itself (see rs_grid_create)

Parameters

desc	...
pw_grid	...
input_settings	...
border_points	...

History

JGH (08-Jun-2003) : nsmax <= 0 indicates fully replicated grid Iain Bethune (05-Sep-2008) : modified cut heuristic (c) The Numerical Algorithms Group (NAG) Ltd, 2008 on behalf of the HECToR project

Create a descriptor for realspace grids with a number of border points as exactly given by the optional argument border_points. These grids are always distributed. (27.11.2013, Matthias Krack)

Author: JGH (18-Mar-2001)

Definition at line 201 of file realspace_grid_types.F.

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◆ rs_grid_create()

subroutine, public realspace_grid_types::rs_grid_create	(	type(realspace_grid_type), intent(out)	rs,
		type(realspace_grid_desc_type), intent(inout), target	desc
	)

...

Parameters

rs	...
desc	...

Definition at line 477 of file realspace_grid_types.F.

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◆ rs_grid_reorder_ranks()

pure subroutine, public realspace_grid_types::rs_grid_reorder_ranks	(	type(realspace_grid_desc_type), intent(inout)	desc,
		integer, dimension(:), intent(in)	real2virtual
	)

Defines a new ordering of ranks on this realspace grid, recalculating the data bounds and reallocating the grid. As a result, each MPI process now has a real rank (i.e., its rank in the MPI communicator from the pw grid) and a virtual rank (the rank of the process where the data now owned by this process would reside in an ordinary cartesian distribution). NB. Since the grid size required may change, the caller should be sure to release and recreate the corresponding rs_grids The descreal2virtual and descvirtual2real arrays can be used to map a physical rank to the 'rank' of data owned by that process and vice versa.

Parameters

desc	...
real2virtual	...

History: 04-2009 created [Iain Bethune] (c) The Numerical Algorithms Group (NAG) Ltd, 2009 on behalf of the HECToR project

Definition at line 551 of file realspace_grid_types.F.

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◆ rs_grid_print()

subroutine, public realspace_grid_types::rs_grid_print	(	type(realspace_grid_type), intent(in)	rs,
		integer, intent(in)	iounit
	)

Print information on grids to output.

Parameters

rs	...
iounit	...

Author: JGH (17-May-2007)

Definition at line 578 of file realspace_grid_types.F.

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◆ transfer_rs2pw()

subroutine, public realspace_grid_types::transfer_rs2pw	(	type(realspace_grid_type), intent(in)	rs,
		type(pw_r3d_rs_type), intent(inout)	pw
	)

...

Parameters

rs	...
pw	...

Definition at line 651 of file realspace_grid_types.F.

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◆ transfer_pw2rs()

subroutine, public realspace_grid_types::transfer_pw2rs	(	type(realspace_grid_type), intent(in)	rs,
		type(pw_r3d_rs_type), intent(in)	pw
	)

...

Parameters

rs	...
pw	...

Definition at line 693 of file realspace_grid_types.F.

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◆ rs_grid_zero()

subroutine, public realspace_grid_types::rs_grid_zero ( type(realspace_grid_type), intent(in) rs )

Initialize grid to zero.

Parameters

rs ...

History: none

Author: JGH (23-Mar-2002)

Definition at line 1904 of file realspace_grid_types.F.

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◆ rs_grid_mult_and_add()

subroutine, public realspace_grid_types::rs_grid_mult_and_add	(	type(realspace_grid_type), intent(in)	rs1,
		type(realspace_grid_type), intent(in)	rs2,
		type(realspace_grid_type), intent(in)	rs3,
		real(dp), intent(in)	scalar
	)

rs1(i) = rs1(i) + rs2(i)*rs3(i)

Parameters

rs1	...
rs2	...
rs3	...
scalar	...

History: none

Author

Definition at line 1940 of file realspace_grid_types.F.

◆ rs_grid_set_box()

subroutine, public realspace_grid_types::rs_grid_set_box	(	type(pw_grid_type), intent(in), target	pw_grid,
		type(realspace_grid_type), intent(in)	rs
	)

Set box matrix info for real space grid This is needed for variable cell simulations.

Parameters

pw_grid	...
rs	...

History: none

Author: JGH (15-May-2007)

Definition at line 1979 of file realspace_grid_types.F.

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◆ rs_grid_retain_descriptor()

subroutine, public realspace_grid_types::rs_grid_retain_descriptor ( type(realspace_grid_desc_type), intent(inout) rs_desc )

retains the given rs grid descriptor (see doc/ReferenceCounting.html)

Parameters

rs_desc the grid descriptor to retain

History: 04.2009 created [Iain Bethune] (c) The Numerical Algorithms Group (NAG) Ltd, 2009 on behalf of the HECToR project

Definition at line 1997 of file realspace_grid_types.F.

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◆ rs_grid_release()

subroutine, public realspace_grid_types::rs_grid_release ( type(realspace_grid_type), intent(inout) rs_grid )

releases the given rs grid (see doc/ReferenceCounting.html)

Parameters

rs_grid the rs grid to release

History: 03.2003 created [fawzi]

Author: fawzi

Definition at line 2011 of file realspace_grid_types.F.

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◆ rs_grid_release_descriptor()

subroutine, public realspace_grid_types::rs_grid_release_descriptor ( type(realspace_grid_desc_type), pointer rs_desc )

releases the given rs grid descriptor (see doc/ReferenceCounting.html)

Parameters

rs_desc the rs grid descriptor to release

History: 04.2009 created [Iain Bethune] (c) The Numerical Algorithms Group (NAG) Ltd, 2009 on behalf of the HECToR project

Definition at line 2031 of file realspace_grid_types.F.

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◆ rs_grid_max_ngpts()

integer function, public realspace_grid_types::rs_grid_max_ngpts ( type(realspace_grid_desc_type), intent(in) desc )

returns the maximum number of points in the local grid of any process to account for the case where the grid may later be reordered

Parameters

desc ...

Returns: ...

History: 10.2011 created [Iain Bethune]

Definition at line 2102 of file realspace_grid_types.F.

◆ map_gaussian_here()

pure logical function, public realspace_grid_types::map_gaussian_here	(	type(realspace_grid_type), intent(in)	rs_grid,
		real(kind=dp), dimension(3, 3), intent(in)	h_inv,
		real(kind=dp), dimension(3), intent(in)	ra,
		integer, intent(in), optional	offset,
		integer, intent(in), optional	group_size,
		integer, intent(in), optional	my_pos
	)

...

Parameters

rs_grid	...
h_inv	...
ra	...
offset	...
group_size	...
my_pos	...

Returns: ...

Definition at line 2143 of file realspace_grid_types.F.

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Variable Documentation

◆ rsgrid_distributed

integer, parameter, public realspace_grid_types::rsgrid_distributed = 0

Definition at line 72 of file realspace_grid_types.F.

◆ rsgrid_replicated

integer, parameter, public realspace_grid_types::rsgrid_replicated = 1

Definition at line 72 of file realspace_grid_types.F.

◆ rsgrid_automatic

integer, parameter, public realspace_grid_types::rsgrid_automatic = 2

Definition at line 72 of file realspace_grid_types.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ rs_grid_locate_rank()

◆ rs_grid_create_descriptor()

◆ rs_grid_create()

◆ rs_grid_reorder_ranks()

◆ rs_grid_print()

◆ transfer_rs2pw()

◆ transfer_pw2rs()

◆ rs_grid_zero()

◆ rs_grid_mult_and_add()

◆ rs_grid_set_box()

◆ rs_grid_retain_descriptor()

◆ rs_grid_release()

◆ rs_grid_release_descriptor()

◆ rs_grid_max_ngpts()

◆ map_gaussian_here()

Variable Documentation

◆ rsgrid_distributed

◆ rsgrid_replicated

◆ rsgrid_automatic