File: energynn.f90

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! Copyright (C) 2006 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.

subroutine energynn
use modmain
implicit none
! local variables
integer is,ias,i
integer nr,nri,ir
real(8) t1
! allocatable arrays
complex(8), allocatable :: zvclmt(:,:),zvclir(:),zrhoir(:)
allocate(zvclmt(npmtmax,natmtot))
! generate the nuclear monopole potentials
do ias=1,natmtot
  is=idxis(ias)
  nr=nrmt(is)
  nri=nrmti(is)
  zvclmt(1:npmt(is),ias)=0.d0
  i=1
  do ir=1,nri
    zvclmt(i,ias)=vcln(ir,is)
    i=i+lmmaxi
  end do
  do ir=nri+1,nr
    zvclmt(i,ias)=vcln(ir,is)
    i=i+lmmaxo
  end do
end do
allocate(zrhoir(ngtot),zvclir(ngtot))
! set the interstitial density to zero
zrhoir(:)=0.d0
! solve the complex Poisson's equation
call zpotcoul(nrmt,nrmti,npmt,npmti,nrspmax,rsp,ngridg,igfft,ngvec,gc,gclg, &
 ngvec,jlgrmt,ylmg,sfacg,zrhoir,npmtmax,zvclmt,zvclir)
! compute the nuclear-nuclear energy
engynn=0.d0
do ias=1,natmtot
  is=idxis(ias)
  t1=(dble(zvclmt(1,ias))-vcln(1,is))*y00
  engynn=engynn+spzn(is)*t1
end do
engynn=0.5d0*engynn
deallocate(zvclmt,zvclir,zrhoir)
return
end subroutine