mirror of https://gitlab.com/QEF/q-e.git
87 lines
2.3 KiB
Fortran
87 lines
2.3 KiB
Fortran
!
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! Copyright (C) 2004 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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!---------------------------------------------------------------
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subroutine chargeps(nwff,lli,jji,oci,iswfi)
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!---------------------------------------------------------------
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!
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! calculate the (spherical) pseudo charge density and
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! spin polarization
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!
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use ld1inc
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integer :: &
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nwff, & ! input: the number of wavefunctions
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iswfi(nwff),& ! input: their spin
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lli(nwff) ! input: their angular momentum
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real(DP) :: &
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jji(nwff), & ! input: their total angular momentum
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oci(nwff) ! input: the occupation
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integer :: &
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is, & ! counter on spin
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n,n1,n2,& ! counters on beta and mesh function
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ns,nst,ikl ! counter on wavefunctions
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real(DP) :: &
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work(nwfsx), & ! auxiliary variable for becp
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int_0_inf_dr,& ! integration function
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gi(ndm) ! used to compute the integrals
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rhos=0.0_dp
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!
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! compute the square modulus of the eigenfunctions
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!
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do ns=1,nwff
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if (oci(ns).gt.0.0_dp) then
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is=iswfi(ns)
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do n=1,mesh
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rhos(n,is)=rhos(n,is)+oci(ns)*phis(n,ns)**2
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end do
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endif
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enddo
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!
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! if US pseudopotential compute the augmentation part
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!
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if (pseudotype.eq.3) then
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do ns=1,nwff
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if (oci(ns).gt.0.0_dp) then
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is=iswfi(ns)
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do n1=1,nbeta
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if (lli(ns).eq.lls(n1).and. &
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abs(jji(ns)-jjs(n1)).lt.1.e-7_dp) then
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nst=(lli(ns)+1)*2
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ikl=ikk(n1)
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do n=1,ikl
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gi(n)=betas(n,n1)*phis(n,ns)
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enddo
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work(n1)=int_0_inf_dr(gi,r,r2,dx,ikl,nst)
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else
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work(n1)=0.0_dp
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endif
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enddo
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!
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! and adding to the charge density
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!
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do n1=1,nbeta
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do n2=1,nbeta
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do n=1,mesh
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rhos(n,is)=rhos(n,is)+qvan(n,n1,n2)*oci(ns)* &
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work(n1)*work(n2)
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enddo
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enddo
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enddo
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endif
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enddo
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endif
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return
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end subroutine chargeps
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