pw_grid_info Module Reference

This module returns additional info on PW grids. More...

Functions/Subroutines
integer function, dimension(3), public	pw_grid_init_setup (hmat, cutoff, spherical, odd, fft_usage, ncommensurate, icommensurate, ref_grid, n_orig)
	...
integer function, dimension(3), public	pw_grid_n_for_fft (n, odd)
	returns the closest number of points >= n, on which you can perform ffts
integer function, dimension(2, 3), public	pw_grid_bounds_from_n (npts)
	returns the bounds that distribute n points evenly around 0
real(kind=dp) function, public	pw_find_cutoff (npts, h_inv)
	Given a grid and a box, calculate the corresponding cutoff *** This routine calculates the cutoff in MOMENTUM UNITS! ***.

Detailed Description

This module returns additional info on PW grids.

History

JGH (09-06-2007) : Created from pw_grids

Author

JGH

Function/Subroutine Documentation

pw_grid_init_setup()

integer function, dimension(3), public pw_grid_info::pw_grid_init_setup	(	real(kind=dp), dimension(3, 3), intent(in)	hmat,
		real(kind=dp), intent(in)	cutoff,
		logical, intent(in)	spherical,
		logical, intent(in)	odd,
		logical, intent(in)	fft_usage,
		integer, intent(in)	ncommensurate,
		integer, intent(in)	icommensurate,
		type(pw_grid_type), intent(in), optional	ref_grid,
		integer, dimension(3), intent(in), optional	n_orig
	)

...

Parameters

hmat	...
cutoff	...
spherical	...
odd	...
fft_usage	...
ncommensurate	...
icommensurate	...
ref_grid	...
n_orig	...

Returns

...

Definition at line 46 of file pw_grid_info.F.

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pw_grid_n_for_fft()

integer function, dimension(3), public pw_grid_info::pw_grid_n_for_fft	(	integer, dimension(3), intent(in)	n,
		logical, intent(in), optional	odd
	)

returns the closest number of points >= n, on which you can perform ffts

Parameters

n	the minimum number of points you want
odd	if the number has to be odd

Returns

...

Author

fawzi

Note

result<=n

Definition at line 186 of file pw_grid_info.F.

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pw_grid_bounds_from_n()

integer function, dimension(2, 3), public pw_grid_info::pw_grid_bounds_from_n

(

integer, dimension(3), intent(in)

npts

)

returns the bounds that distribute n points evenly around 0

Parameters

npts	the number of points in each direction

Returns

...

Author

fawzi

Definition at line 247 of file pw_grid_info.F.

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pw_find_cutoff()

real(kind=dp) function, public pw_grid_info::pw_find_cutoff	(	integer, dimension(:), intent(in)	npts,
		real(kind=dp), dimension(3, 3), intent(in)	h_inv
	)

Given a grid and a box, calculate the corresponding cutoff *** This routine calculates the cutoff in MOMENTUM UNITS! ***.

Parameters

npts	...
h_inv	...

Returns

...

History

JGH (20-12-2000) : Deleted some strange comments

Author

apsi Christopher Mundy

Note

This routine is local. It works independent from the distribution of PW on processors. npts is the grid size for the full box.

Definition at line 271 of file pw_grid_info.F.

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