gencfun.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 General Public License.
! See the file COPYING for license details.
 
!BOP
! !ROUTINE: gencfun
! !INTERFACE:
subroutine gencfun
! !USES:
use modmain
! !DESCRIPTION:
!   Generates the smooth characteristic function. This is the function which is
!   0 within the muffin-tins and 1 in the intersitial region and is constructed
!   from radial step function form factors with $G<G_{\rm max}$. The form
!   factors are given by
!   $$ \tilde{\Theta}_i(G)=\begin{cases}
!    \frac{4\pi R_i^3}{3 \Omega} & G=0 \\
!    \frac{4\pi R_i^3}{\Omega}\frac{j_1(GR_i)}{GR_i} & 0<G\le G_{\rm max} \\
!    0 & G>G_{\rm max}\end{cases} $$
!   where $R_i$ is the muffin-tin radius of the $i$th species and $\Omega$ is
!   the unit cell volume. Therefore the characteristic function in $G$-space is
!   $$ \tilde{\Theta}({\bf G})=\delta_{G,0}-\sum_{ij}\exp(-i{\bf G}\cdot
!    {\bf r}_{ij})\tilde{\Theta}_i(G), $$
!   where ${\bf r}_{ij}$ is the position of the $j$th atom of the $i$th species.
!
! !REVISION HISTORY:
!   Created January 2003 (JKD)
!EOP
!BOC
implicit none
! local variables
integer is,ia,ig,ifg
real(8) v1,v2,v3,t1
! allocatable arrays
complex(8), allocatable :: zfft(:)
allocate(zfft(ngtot))
zfft(1)=1.d0
zfft(2:ngtot)=0.d0
! begin loop over species
do is=1,nspecies
! loop over atoms
  do ia=1,natoms(is)
    v1=atposc(1,ia,is); v2=atposc(2,ia,is); v3=atposc(3,ia,is)
    do ig=1,ngtot
      ifg=igfft(ig)
! structure factor
      t1=vgc(1,ig)*v1+vgc(2,ig)*v2+vgc(3,ig)*v3
! add to characteristic function in G-space
      zfft(ifg)=zfft(ifg)-ffacg(ig,is)*cmplx(cos(t1),-sin(t1),8)
    end do
  end do
end do
! allocate global characteristic function arrays
if (allocated(cfunig)) deallocate(cfunig)
allocate(cfunig(ngvec))
if (allocated(cfunir)) deallocate(cfunir)
allocate(cfunir(ngtot))
cfunig(1:ngvec)=zfft(igfft(1:ngvec))
! Fourier transform to real-space
call zfftifc(3,ngridg,1,zfft)
cfunir(1:ngtot)=dble(zfft(1:ngtot))
deallocate(zfft)
end subroutine
!EOC