mirror of https://gitlab.com/QEF/q-e.git
109 lines
3.9 KiB
Fortran
109 lines
3.9 KiB
Fortran
!
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! Copyright (C) 2001-2009 Quantum ESPRESSO 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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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 assumes that the variable dpqq, has been set and it is in
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! the crystal base.
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! It calculates the last two terms of Eq.10 in JCP 21, 9934 (2004).
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! P^+_c is applied in solve_e.
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!
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USE kinds, only : DP
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USE lsda_mod, ONLY : nspin
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USE spin_orb, ONLY : lspinorb
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USE uspp, ONLY : nkb, vkb, qq, qq_so
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USE wvfct, ONLY : npwx, npw, nbnd
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USE cell_base, ONLY : at
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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USE noncollin_module, ONLY : noncolin, npol
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USE uspp_param, only: nh
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USE phus, ONLY : becp1, dpqq, dpqq_so
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USE control_ph, ONLY: nbnd_occ
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USE eqv, ONLY : dvpsi
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implicit none
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integer, intent(in) :: ipol, kpoint
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complex(DP), intent(in) :: becp2(nkb,npol,nbnd)
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complex(DP), allocatable :: ps(:), ps_nc(:,:)
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integer:: ijkb0, nt, na, ih, jh, ikb, jkb, ibnd, ip, is
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IF (noncolin) THEN
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allocate (ps_nc(nbnd,npol))
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ELSE
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allocate (ps(nbnd))
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END IF
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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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IF (noncolin) THEN
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ps_nc = (0.d0,0.d0)
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ELSE
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ps = (0.d0,0.d0)
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END IF
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do jh = 1, nh (nt)
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jkb = ijkb0 + jh
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do ibnd=1, nbnd_occ(kpoint)
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IF (noncolin) THEN
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DO ip=1,npol
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IF (lspinorb) THEN
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ps_nc(ibnd,ip)=ps_nc(ibnd,ip) + &
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(0.d0,1.d0)*(becp2(jkb,1,ibnd)* &
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qq_so(ih,jh,1+(ip-1)*2,nt) + &
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becp2(jkb,2,ibnd) * &
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qq_so(ih,jh,2+(ip-1)*2,nt) ) &
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+ becp1(kpoint)%nc(jkb,1,ibnd)* &
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dpqq_so(ih,jh,1+(ip-1)*2,ipol,nt) &
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+ becp1(kpoint)%nc(jkb,2,ibnd)* &
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dpqq_so(ih,jh,2+(ip-1)*2,ipol,nt)
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ELSE
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ps_nc(ibnd,ip)=ps_nc(ibnd,ip)+ &
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becp2(jkb,ip,ibnd)*(0.d0,1.d0)* &
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qq(ih,jh,nt)+becp1(kpoint)%nc(jkb,ip,ibnd) &
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* dpqq(ih,jh,ipol,nt)
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END IF
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END DO
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ELSE
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ps(ibnd) = ps(ibnd) &
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+ becp2(jkb,1,ibnd)*(0.d0,1.d0)*qq(ih,jh,nt)+ &
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becp1(kpoint)%k(jkb,ibnd)*dpqq(ih,jh,ipol,nt)
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END IF
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enddo
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enddo
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do ibnd = 1, nbnd_occ (kpoint)
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IF (noncolin) THEN
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CALL zaxpy(npw,ps_nc(ibnd,1),vkb(1,ikb),1, &
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dvpsi(1,ibnd),1)
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CALL zaxpy(npw,ps_nc(ibnd,2),vkb(1,ikb),1, &
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dvpsi(1+npwx,ibnd),1)
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ELSE
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CALL zaxpy(npw,ps(ibnd),vkb(1,ikb),1,dvpsi(1,ibnd),1)
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END IF
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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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IF (noncolin) THEN
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deallocate(ps_nc)
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ELSE
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deallocate(ps)
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END IF
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RETURN
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END SUBROUTINE adddvepsi_us
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