gengvnsmt.f90

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! Copyright (C) 2020 J. K. Dewhurst and S. Sharma.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.
 
subroutine gengvnsmt
use modmain
use modtddft
implicit none
! local variables
integer is,ias
integer nr,nri,iro
integer np,i0,i1
! allocatable arrays
real(8), allocatable :: rfmt(:)
complex(8), allocatable :: zrhomt(:),zvclmt(:)
! allocate local arrays
allocate(rfmt(npmtmax),zrhomt(npmtmax),zvclmt(npmtmax))
! allocate global array
if (allocated(gvnsmt)) deallocate(gvnsmt)
allocate(gvnsmt(npmtmax,3,natmtot))
! loop over atoms
do ias=1,natmtot
  is=idxis(ias)
  nr=nrmt(is)
  nri=nrmti(is)
  iro=nri+1
  np=npmt(is)
! take the average of the static density over the three directions
  rfmt(1:np)=(1.d0/3.d0) &
   *(rhosmt(1:np,ias,1)+rhosmt(1:np,ias,2)+rhosmt(1:np,ias,3))
! convert to complex spherical harmonics expansion
  call rtozfmt(nr,nri,rfmt,zrhomt)
! solve Poisson's equation in the muffin-tin
  call zpotclmt(nr,nri,nrmtmax,rlmt(:,:,is),wprmt(:,:,is),zrhomt,zvclmt)
! add the nuclear Coulomb potential
  i1=lmmaxi*(nri-1)+1
  zvclmt(1:i1:lmmaxi)=zvclmt(1:i1:lmmaxi)+vcln(1:nri,is)
  i0=i1+lmmaxi
  i1=lmmaxo*(nr-iro)+i0
  zvclmt(i0:i1:lmmaxo)=zvclmt(i0:i1:lmmaxo)+vcln(iro:nr,is)
! compute the gradient of the potential and store in global array
  call gradzfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),zvclmt,npmtmax, &
   gvnsmt(:,:,ias))
end do
deallocate(rfmt,zrhomt,zvclmt)
end subroutine