mirror of https://gitlab.com/QEF/q-e.git
78 lines
2.3 KiB
Fortran
78 lines
2.3 KiB
Fortran
!
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! Copyright (C) 2001 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 usnldiag (h_diag, s_diag)
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!-----------------------------------------------------------------------
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!
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! add nonlocal pseudopotential term to diagonal part of Hamiltonian
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! compute the diagonal part of the S matrix
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : ntyp => nsp, nat, ityp
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USE wvfct, ONLY : npw
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USE lsda_mod, ONLY : current_spin
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USE uspp, ONLY : deeq, vkb, qq
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USE uspp_param, ONLY : nh, tvanp, newpseudo
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!
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implicit none
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!
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! here the dummy variables
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!
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real(kind=DP) :: h_diag (npw), s_diag (npw)
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! input/output: the diagonal part of the hamiltonian
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! output: the diagonal part of the S matrix
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!
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! and here the local variables
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!
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integer :: ikb, jkb, ih, jh, na, nt, ig, ijkb0
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! counters
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real(kind=DP) :: ps1, ps2, ar
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!
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! initialise s_diag
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!
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do ig = 1, npw
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s_diag (ig) = 1.d0
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enddo
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!
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! multiply on projectors
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!
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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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ps1 = deeq (ih, ih, na, current_spin)
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ps2 = qq (ih, ih, nt)
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do ig = 1, npw
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ar = vkb (ig, ikb)*conjg(vkb (ig, ikb))
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h_diag (ig) = h_diag (ig) + ps1 * ar
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s_diag (ig) = s_diag (ig) + ps2 * ar
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enddo
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if (tvanp (nt) .or.newpseudo (nt) ) then
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do jh = ih + 1, nh (nt)
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jkb = ijkb0 + jh
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ps1 = 2.d0 * deeq (ih, jh, na, current_spin)
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ps2 = 2.d0 * qq (ih, jh, nt)
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do ig = 1, npw
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ar = vkb (ig, ikb) *conjg( vkb (ig, jkb))
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h_diag (ig) = h_diag (ig) + ps1 * ar
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s_diag (ig) = s_diag (ig) + ps2 * ar
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enddo
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enddo
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endif
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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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return
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end subroutine usnldiag
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