mirror of https://gitlab.com/QEF/q-e.git
92 lines
2.8 KiB
Fortran
92 lines
2.8 KiB
Fortran
!
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! Copyright (C) 2001-2008 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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!--------------------------------------------------------------------------
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subroutine dvkb3(kpoint,dvkb)
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!----------=========-------------------------------------------------------
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!
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!
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!
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USE kinds, ONLY : DP
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USE cell_base, ONLY : at, tpiba
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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USE gvect, ONLY : g
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USE lsda_mod, ONLY : lsda, current_spin, isk
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USE klist, ONLY : xk
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USE wvfct, ONLY : npw, npwx, igk, g2kin
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USE wavefunctions_module, ONLY : evc
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USE uspp, ONLY: nkb
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USE uspp_param,ONLY: nh
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USE units_ph, ONLY: this_dvkb3_is_on_file, lrdvkb3, iudvkb3
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implicit none
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integer, intent(in) :: kpoint
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complex(DP), intent(out) :: dvkb (npwx,nkb,3)
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integer :: jpol, nt, na, ikb, jkb, ig
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real(DP), allocatable :: gk (:,:)
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complex(DP), allocatable :: work (:,:)
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if (this_dvkb3_is_on_file(kpoint)) then
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call davcio (dvkb, lrdvkb3, iudvkb3, kpoint, -1)
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else
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allocate (work(npwx,nkb))
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allocate (gk(3, npwx))
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!
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do ig = 1, npw
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gk (1, ig) = (xk (1, kpoint) + g (1, igk (ig) ) ) * tpiba
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gk (2, ig) = (xk (2, kpoint) + g (2, igk (ig) ) ) * tpiba
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gk (3, ig) = (xk (3, kpoint) + g (3, igk (ig) ) ) * tpiba
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g2kin (ig) = gk (1, ig) **2 + gk (2, ig) **2 + gk (3, ig) **2
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if (g2kin (ig) .lt.1.0d-10) then
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gk (1, ig) = 0.d0
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gk (2, ig) = 0.d0
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gk (3, ig) = 0.d0
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else
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gk (1, ig) = gk (1, ig) / sqrt (g2kin (ig) )
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gk (2, ig) = gk (2, ig) / sqrt (g2kin (ig) )
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gk (3, ig) = gk (3, ig) / sqrt (g2kin (ig) )
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endif
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enddo
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if (lsda) current_spin = isk (kpoint)
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do jpol=1,3
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call gen_us_dy (kpoint, at (1, jpol), dvkb(1,1,jpol))
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end do
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call gen_us_dj (kpoint, work)
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jkb = 0
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do nt = 1, ntyp
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do na = 1, nat
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if (nt.eq.ityp (na)) then
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do ikb = 1, nh (nt)
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jkb = jkb + 1
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do jpol=1,3
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do ig = 1, npw
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dvkb(ig,jkb,jpol) = dvkb(ig,jkb,jpol) + work(ig, jkb) * &
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(at (1, jpol) * gk (1, ig) + &
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at (2, jpol) * gk (2, ig) + &
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at (3, jpol) * gk (3, ig) )
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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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enddo
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deallocate(gk)
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deallocate(work)
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call davcio (dvkb, lrdvkb3, iudvkb3, kpoint, 1)
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this_dvkb3_is_on_file(kpoint) = .true.
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end if
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return
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end subroutine dvkb3
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