genexpmt.f90

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! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.
 
subroutine genexpmt(ngp,jlgpr,ylmgp,ld,sfacgp,expmt)
use modmain
implicit none
! arguments
integer, intent(in) :: ngp
real(8), intent(in) :: jlgpr(njcmax,nspecies,ngp)
complex(8), intent(in) :: ylmgp(lmmaxo,ngp)
integer, intent(in) :: ld
complex(8), intent(in) :: sfacgp(ld,natmtot)
complex(8), intent(out) :: expmt(npcmtmax,natmtot,ngp)
! local variables
integer ig,is,ia,ias
integer nrc,nrci,irc,npc
integer l,lma,lmb,i,j
real(8) t1
complex(8) z1
! automatic arrays
complex(8) ylm(lmmaxo),zfmt(npcmtmax)
do ig=1,ngp
  ylm(1:lmmaxo)=conjg(ylmgp(1:lmmaxo,ig))
  do is=1,nspecies
    nrc=nrcmt(is)
    nrci=nrcmti(is)
    npc=npcmt(is)
    i=0
    j=0
    do irc=1,nrci
      do l=0,lmaxi
        j=j+1
        t1=jlgpr(j,is,ig)
        lma=l**2+1; lmb=lma+2*l
        zfmt(i+lma:i+lmb)=t1*ylm(lma:lmb)
      end do
      i=i+lmmaxi
    end do
    do irc=nrci+1,nrc
      do l=0,lmaxo
        j=j+1
        t1=jlgpr(j,is,ig)
        lma=l**2+1; lmb=lma+2*l
        zfmt(i+lma:i+lmb)=t1*ylm(lma:lmb)
      end do
      i=i+lmmaxo
    end do
! convert to spherical coordinates
    call zbshtip(nrc,nrci,zfmt)
! mutiply by phase factors and store for all atoms
    do ia=1,natoms(is)
      ias=idxas(ia,is)
      z1=sfacgp(ig,ias)
      expmt(1:npc,ias,ig)=z1*zfmt(1:npc)
    end do
  end do
end do
end subroutine