mirror of https://gitlab.com/QEF/q-e.git
129 lines
4.6 KiB
Fortran
129 lines
4.6 KiB
Fortran
!
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! Copyright (C) 2001-2016 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(becp1,becp2,ipol,ik,dvpsi)
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!
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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 basis.
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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 spin_orb, ONLY : lspinorb
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USE uspp, ONLY : nkb, vkb, qq_nt, qq_so
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USE wvfct, ONLY : npwx, nbnd
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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 becmod, ONLY : bec_type
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USE control_flags, ONLY : gamma_only
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USE klist, ONLY : ngk
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USE lrus, ONLY : dpqq, dpqq_so
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USE control_lr, ONLY : nbnd_occ
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implicit none
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integer, intent(in) :: ipol, ik
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TYPE(bec_type), intent(in) :: becp1
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TYPE(bec_type), intent(in) :: becp2
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COMPLEX(KIND=DP), INTENT(INOUT) :: dvpsi(npwx*npol,nbnd)
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complex(DP), allocatable :: ps(:), ps_nc(:,:)
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REAL(KIND=DP), ALLOCATABLE :: ps_r(:)
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integer:: ijkb0, nt, na, ih, jh, ikb, jkb, ibnd, is, js, ijs
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INTEGER :: npw ! number of plane waves at point k
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npw = ngk(ik)
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IF (noncolin) THEN
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allocate (ps_nc(nbnd,npol))
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ELSEIF (gamma_only) THEN
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ALLOCATE (ps_r(nbnd))
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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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ELSEIF (gamma_only) THEN
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ps_r = 0.0_DP
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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(ik)
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IF (noncolin) THEN
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IF (lspinorb) THEN
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ijs=0
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do is=1,npol
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do js=1,npol
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ijs=ijs+1
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ps_nc(ibnd,is)=ps_nc(ibnd,is) + &
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qq_so(ih,jh,ijs,nt)* &
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(0.d0,1.d0)*becp2%nc(jkb,js,ibnd) &
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+ becp1%nc(jkb,js,ibnd)* &
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dpqq_so(ih,jh,ijs,ipol,nt)
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enddo
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enddo
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ELSE
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DO is=1,npol
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ps_nc(ibnd,is)=ps_nc(ibnd,is)+ &
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qq_nt(ih,jh,nt)*becp2%nc(jkb,is,ibnd)*(0.d0,1.d0) &
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+ dpqq(ih,jh,ipol,nt)* &
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becp1%nc(jkb,is,ibnd)
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END DO
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END IF
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ELSEIF (gamma_only) THEN
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ps_r(ibnd) = ps_r(ibnd)+qq_nt(ih,jh,nt)*becp2&
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&%r(jkb,ibnd) + dpqq(ih,jh,ipol,nt)*&
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& becp1%r(jkb,ibnd)
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ELSE
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ps(ibnd) = ps(ibnd)+qq_nt(ih,jh,nt)*becp2%k(jkb,ibnd) &
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*(0.d0,1.d0) + &
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dpqq(ih,jh,ipol,nt)* becp1%k(jkb,ibnd)
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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 (ik)
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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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ELSEIF (gamma_only) THEN
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CALL zaxpy(npw,CMPLX(ps_r(ibnd),0.0_DP,KIND=DP)&
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&,vkb(1,ikb),1,dvpsi(1,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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ELSEIF (gamma_only) THEN
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DEALLOCATE(ps_r)
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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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