This module defines the grid data type and some basic operations on it. More...

Functions/Subroutines
subroutine, public	pw_grid_create (pw_grid, pe_group, local)
	Initialize a PW grid with all defaults. More...

logical function, public	pw_grid_compare (grida, gridb)
	Check if two pw_grids are equal. More...

subroutine, public	get_pw_grid_info (pw_grid, id_nr, mode, vol, dvol, npts, ngpts, ngpts_cut, dr, cutoff, orthorhombic, gvectors, gsquare)
	Access to information stored in the pw_grid_type. More...

subroutine, public	pw_grid_setup (cell_hmat, pw_grid, grid_span, cutoff, bounds, bounds_local, npts, spherical, odd, fft_usage, ncommensurate, icommensurate, blocked, ref_grid, rs_dims, iounit)
	sets up a pw_grid More...

subroutine, public	pw_grid_change (cell_hmat, pw_grid)
	Recalculate the g-vectors after a change of the box. More...

subroutine, public	pw_grid_retain (pw_grid)
	retains the given pw grid More...

subroutine, public	pw_grid_release (pw_grid)
	releases the given pw grid More...

Variables
integer, parameter, public	do_pw_grid_blocked_false = 0

integer, parameter, public	do_pw_grid_blocked_true = 1

integer, parameter, public	do_pw_grid_blocked_free = 2

Detailed Description

This module defines the grid data type and some basic operations on it.

Note: pw_grid_create : set the defaults pw_grid_release : release all memory connected to type pw_grid_setup : main routine to set up a grid input: cell (the box for the grid) pw_grid (the grid; pw_gridgrid_span has to be set) cutoff (optional, if not given pw_gridbounds has to be set) pe_group (optional, if not given we have a local grid)

if no cutoff or a negative cutoff is given, all g-vectors in the box are included (no spherical cutoff)

for a distributed setup the array in para rs_dims has to be initialized output: pw_grid

pw_grid_change : updates g-vectors after a change of the box

History: JGH (20-12-2000) : Adapted for parallel use JGH (07-02-2001) : Added constructor and destructor routines JGH (21-02-2003) : Generalized reference grid concept JGH (19-11-2007) : Refactoring and modularization JGH (21-12-2007) : pw_grid_setup refactoring

Author: apsi CJM

Function/Subroutine Documentation

◆ pw_grid_create()

subroutine, public pw_grids::pw_grid_create	(	type(pw_grid_type), pointer	pw_grid,
		class(mp_comm_type), intent(in)	pe_group,
		logical, intent(in), optional	local
	)

Initialize a PW grid with all defaults.

Parameters

pw_grid	...
pe_group	...
local	...

History: JGH (21-Feb-2003) : initialize pw_gridreference

Author: JGH (7-Feb-2001) & fawzi

Definition at line 92 of file pw_grids.F.

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◆ pw_grid_compare()

logical function, public pw_grids::pw_grid_compare	(	type(pw_grid_type), intent(in)	grida,
		type(pw_grid_type), intent(in)	gridb
	)

Check if two pw_grids are equal.

Parameters

grida	...
gridb	...

Returns: ...

History: none

Author: JGH (14-Feb-2001)

Definition at line 146 of file pw_grids.F.

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◆ get_pw_grid_info()

subroutine, public pw_grids::get_pw_grid_info	(	type(pw_grid_type), intent(in)	pw_grid,
		integer, intent(out), optional	id_nr,
		integer, intent(out), optional	mode,
		real(dp), intent(out), optional	vol,
		real(dp), intent(out), optional	dvol,
		integer, dimension(3), intent(out), optional	npts,
		integer(int_8), intent(out), optional	ngpts,
		integer(int_8), intent(out), optional	ngpts_cut,
		real(dp), dimension(3), intent(out), optional	dr,
		real(dp), intent(out), optional	cutoff,
		logical, intent(out), optional	orthorhombic,
		real(dp), dimension(:, :), optional, pointer	gvectors,
		real(dp), dimension(:), optional, pointer	gsquare
	)

Access to information stored in the pw_grid_type.

Parameters

pw_grid	...
id_nr	...
mode	...
vol	...
dvol	...
npts	...
ngpts	...
ngpts_cut	...
dr	...
cutoff	...
orthorhombic	...
gvectors	...
gsquare	...

History: none

Author: JGH (17-Nov-2007)

Definition at line 182 of file pw_grids.F.

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◆ pw_grid_setup()

subroutine, public pw_grids::pw_grid_setup	(	real(kind=dp), dimension(3, 3), intent(in)	cell_hmat,
		type(pw_grid_type), intent(inout)	pw_grid,
		integer, intent(in), optional	grid_span,
		real(kind=dp), intent(in), optional	cutoff,
		integer, dimension(2, 3), intent(in), optional	bounds,
		integer, dimension(2, 3), intent(in), optional	bounds_local,
		integer, dimension(3), intent(in), optional	npts,
		logical, intent(in), optional	spherical,
		logical, intent(in), optional	odd,
		logical, intent(in), optional	fft_usage,
		integer, intent(in), optional	ncommensurate,
		integer, intent(in), optional	icommensurate,
		integer, intent(in), optional	blocked,
		type(pw_grid_type), intent(in), optional	ref_grid,
		integer, dimension(2), intent(in), optional	rs_dims,
		integer, intent(in), optional	iounit
	)

sets up a pw_grid

Parameters

cell_hmat	...
pw_grid	...
grid_span	...
cutoff	...
bounds	...
bounds_local	...
npts	...
spherical	...
odd	...
fft_usage	...
ncommensurate	...
icommensurate	...
blocked	...
ref_grid	...
rs_dims	...
iounit	...

Author: JGH (21-Dec-2007)

Note: this is the function that should be used in the future

Definition at line 283 of file pw_grids.F.

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◆ pw_grid_change()

subroutine, public pw_grids::pw_grid_change	(	real(kind=dp), dimension(3, 3), intent(in)	cell_hmat,
		type(pw_grid_type), intent(inout)	pw_grid
	)

Recalculate the g-vectors after a change of the box.

Parameters

cell_hmat	...
pw_grid	...

History: JGH (20-12-2000) : get local grid size from definition of g. Assume that gsq is allocated. Local routine, no information on distribution of PW required. JGH (8-Mar-2001) : also update information on volume and grid spaceing

Author: apsi Christopher Mundy

Definition at line 2067 of file pw_grids.F.

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◆ pw_grid_retain()

subroutine, public pw_grids::pw_grid_retain ( type(pw_grid_type), intent(inout) pw_grid )

retains the given pw grid

Parameters

pw_grid the pw grid to retain

History: 04.2003 created [fawzi]

Author: fawzi

Note: see doc/ReferenceCounting.html

Definition at line 2116 of file pw_grids.F.

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◆ pw_grid_release()

subroutine, public pw_grids::pw_grid_release ( type(pw_grid_type), pointer pw_grid )

releases the given pw grid

Parameters

pw_grid the pw grid to release

History: 04.2003 created [fawzi]

Author: fawzi

Note: see doc/ReferenceCounting.html

Definition at line 2132 of file pw_grids.F.

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Variable Documentation

◆ do_pw_grid_blocked_false

integer, parameter, public pw_grids::do_pw_grid_blocked_false = 0

Definition at line 78 of file pw_grids.F.

◆ do_pw_grid_blocked_true

integer, parameter, public pw_grids::do_pw_grid_blocked_true = 1

Definition at line 78 of file pw_grids.F.

◆ do_pw_grid_blocked_free

integer, parameter, public pw_grids::do_pw_grid_blocked_free = 2

Definition at line 78 of file pw_grids.F.

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ pw_grid_create()

◆ pw_grid_compare()

◆ get_pw_grid_info()

◆ pw_grid_setup()

◆ pw_grid_change()

◆ pw_grid_retain()

◆ pw_grid_release()

Variable Documentation

◆ do_pw_grid_blocked_false

◆ do_pw_grid_blocked_true

◆ do_pw_grid_blocked_free