pw_grids Module Reference

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

Data Types
interface	pw_grid_create

Functions/Subroutines
logical function, public	pw_grid_compare (grida, gridb)
	Check if two pw_grids are equal.
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.
subroutine, public	pw_grid_change (cell_hmat, pw_grid)
	Recalculate the g-vectors after a change of the box.
subroutine, public	pw_grid_retain (pw_grid)
	retains the given pw grid
subroutine, public	pw_grid_release (pw_grid)
	releases the given pw grid

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_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 147 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 183 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 2097 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 2146 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 2162 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 77 of file pw_grids.F.

do_pw_grid_blocked_true

integer, parameter, public pw_grids::do_pw_grid_blocked_true = 1

Definition at line 77 of file pw_grids.F.

do_pw_grid_blocked_free

integer, parameter, public pw_grids::do_pw_grid_blocked_free = 2

Definition at line 77 of file pw_grids.F.