projsbf.f90

Go to the documentation of this file.

! Copyright (C) 2007 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 projsbf
use modmain
implicit none
! local variables
integer idm,is,ias,np
real(8) t1
! allocatable arrays
real(8), allocatable :: rfmt(:,:),rfir(:)
real(8), allocatable :: grfmt(:,:,:),grfir(:,:)
complex(8), allocatable :: zrhomt(:,:),zrhoir(:)
complex(8), allocatable :: zvclmt(:,:),zvclir(:)
allocate(rfmt(npmtmax,natmtot),rfir(ngtot))
allocate(grfmt(npmtmax,natmtot,3),grfir(ngtot,3))
allocate(zrhomt(npmtmax,natmtot),zrhoir(ngtot))
allocate(zvclmt(npmtmax,natmtot),zvclir(ngtot))
! compute the divergence of B_xc
rfmt(1:npmtmax,1:natmtot)=0.d0
rfir(1:ngtot)=0.d0
do idm=1,3
  call gradrf(bxcmt(:,:,idm),bxcir(:,idm),grfmt,grfir)
  do ias=1,natmtot
    is=idxis(ias)
    np=npmt(is)
    rfmt(1:np,ias)=rfmt(1:np,ias)+grfmt(1:np,ias,idm)
  end do
  rfir(1:ngtot)=rfir(1:ngtot)+grfir(1:ngtot,idm)
end do
! convert real muffin-tin divergence to complex spherical harmonic expansion
do ias=1,natmtot
  is=idxis(ias)
  call rtozfmt(nrmt(is),nrmti(is),rfmt(:,ias),zrhomt(:,ias))
end do
! store real interstitial divergence in a complex array
zrhoir(1:ngtot)=rfir(1:ngtot)
! solve the complex Poisson's equation
call genzvclmt(nrmt,nrmti,nrmtmax,rlmt,wprmt,npmtmax,zrhomt,zvclmt)
call zpotcoul(0,nrmt,nrmti,npmt,nrmtmax,rlmt,ngridg,igfft,ngvec,gc,gclg,ngvec, &
 jlgrmt,ylmg,sfacg,zrhoir,npmtmax,zvclmt,zvclir)
! convert complex muffin-tin potential to real spherical harmonic expansion
do ias=1,natmtot
  is=idxis(ias)
  call ztorfmt(nrmt(is),nrmti(is),zvclmt(:,ias),rfmt(:,ias))
end do
! store complex interstitial potential in real array
rfir(1:ngtot)=dble(zvclir(1:ngtot))
! compute the gradient
call gradrf(rfmt,rfir,grfmt,grfir)
! add gradient over 4π to existing B_xc
t1=1.d0/fourpi
do idm=1,3
  do ias=1,natmtot
    is=idxis(ias)
    np=npmt(is)
    bxcmt(1:np,ias,idm)=bxcmt(1:np,ias,idm)+t1*grfmt(1:np,ias,idm)
  end do
end do
bxcir(1:ngtot,1:3)=bxcir(1:ngtot,1:3)+t1*grfir(1:ngtot,1:3)
deallocate(rfmt,rfir,grfmt,grfir)
deallocate(zrhomt,zrhoir,zvclmt,zvclir)
end subroutine