gridsize.f90

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! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl.
! This file is distributed under the terms of the GNU Lesser General Public
! License. See the file COPYING for license details.

!BOP
! !ROUTINE: gridsize
! !INTERFACE:
subroutine gridsize(avec,gmaxvr,npfft,ngridg,ngtot,intgv)
! !INPUT/OUTPUT PARAMETERS:
!   avec   : lattice vectors (in,real(3,3))
!   gmaxvr : G-vector cut-off (in,real)
!   npfft  : number of prime factors to use for the FFT (in,integer)
!   ngridg : G-vector grid sizes (out,integer(3))
!   ngtot  : total number of G-vectors (out,integer)
!   intgv  : integer grid intervals for each direction (out,integer(2,3))
! !DESCRIPTION:
!   Finds the ${\bf G}$-vector grid which completely contains the vectors with
!   $G<G_{\rm max}$ and is compatible with the FFT routine. The optimal sizes
!   are given by
!   $$ n_i=\frac{G_{\rm max}|{\bf a}_i|}{\pi}+1, $$
!   where ${\bf a}_i$ is the $i$th lattice vector.
!
! !REVISION HISTORY:
!   Created July 2003 (JKD)
!   Removed modmain and added arguments, September 2012 (JKD)
!EOP
!BOC
implicit none
! arguments
real(8), intent(in) :: avec(3,3),gmaxvr
integer, intent(in) :: npfft
integer, intent(out) :: ngridg(3),ngtot,intgv(2,3)
! local variables
real(8), parameter :: pi=3.1415926535897932385d0
! find optimal grid size for potential and density
ngridg(1:3)=int(gmaxvr*sqrt(avec(1,1:3)**2+avec(2,1:3)**2+avec(3,1:3)**2)/pi)+1
! find next largest FFT-compatible grid size
call nfftifc(npfft,3,ngridg)
! total number of points in grid
ngtot=ngridg(1)*ngridg(2)*ngridg(3)
! determine integer ranges for grid
intgv(1,1:3)=ngridg(1:3)/2-ngridg(1:3)+1
intgv(2,1:3)=ngridg(1:3)/2
end subroutine
!EOC