mirror of https://gitlab.com/QEF/q-e.git
57 lines
1.6 KiB
Fortran
57 lines
1.6 KiB
Fortran
!
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subroutine adddvepsi_us(becp2,ipol,kpoint)
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! This subdoutine adds to dvpsi the terms which depend on the augmentation
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! charge. It assume that the variable dpqq, has been set.
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!
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#include "f_defs.h"
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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use pwcom
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USE kinds, only : DP
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USE uspp_param, only: nh
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use phcom
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implicit none
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integer, intent(in) :: ipol, kpoint
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complex(kind=dp), intent(in) :: becp2(nkb,nbnd)
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real(kind=dp) :: fact
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complex(kind=dp), allocatable :: ps(:)
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integer:: ijkb0, nt, na, ih, jh, ikb, jkb, ibnd
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allocate (ps(nbnd))
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ijkb0 = 0
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do nt = 1, ntyp
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do na = 1, nat
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if (ityp(na).eq.nt) then
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do ih = 1, nh (nt)
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ikb = ijkb0 + ih
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ps = (0.d0,0.d0)
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do jh = 1, nh (nt)
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jkb = ijkb0 + jh
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fact=at(1,ipol)*dpqq(ih,jh,1,nt)+ &
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at(2,ipol)*dpqq(ih,jh,2,nt)+ &
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at(3,ipol)*dpqq(ih,jh,3,nt)
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do ibnd=1, nbnd_occ(kpoint)
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ps(ibnd) = ps(ibnd) &
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+ becp2(jkb,ibnd)*(0.d0,1.d0)*qq(ih,jh,nt)+ &
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becp1(jkb,ibnd,kpoint)*fact
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enddo
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enddo
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do ibnd = 1, nbnd_occ (kpoint)
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call ZAXPY(npw,ps(ibnd),vkb(1,ikb),1,dvpsi(1,ibnd),1)
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enddo
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enddo
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ijkb0=ijkb0+nh(nt)
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endif
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enddo
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enddo
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if (jkb.ne.nkb) call errore ('adddvepsi_us', 'unexpected error', 1)
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deallocate(ps)
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return
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end subroutine adddvepsi_us
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