mirror of https://gitlab.com/QEF/q-e.git
55 lines
1.8 KiB
Fortran
55 lines
1.8 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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subroutine set_vrs (vrs, vltot, vr, kedtau, kedtaur,nrxx, nspin, doublegrid)
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!--------------------------------------------------------------------
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! set the total local potential vrs on the smooth mesh to be used in
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! h_psi, adding the (spin dependent) scf (H+xc) part and the sum of
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! all the local pseudopotential contributions.
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!
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USE kinds
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USE funct, only : dft_is_meta
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USE gsmooth, only : nrxxs
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implicit none
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integer :: nspin, nrxx
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! input: number of spin components: 1 if lda, 2 if lsd, 4 if noncolinear
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! input: the fft grid dimension
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real(DP) :: vrs (nrxx, nspin), vltot (nrxx), vr (nrxx, nspin), &
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kedtau(nrxxs,nspin), kedtaur(nrxx,nspin)
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! output: total local potential on the smooth grid
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! vrs=vltot+vr
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! input: the total local pseudopotential
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! input: the scf(H+xc) part of the local potential
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logical :: doublegrid
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! input: true if a doublegrid is used
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integer:: is
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do is = 1, nspin
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!
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! define the total local potential (external + scf) for each spin ...
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!
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if (is > 1 .and. nspin == 4) then
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!
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! noncolinear case: only the first component contains vltot
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!
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vrs (:, is) = vr (:, is)
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else
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vrs (:, is) = vltot (:) + vr (:, is)
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end if
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!
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! ... and interpolate it on the smooth mesh if necessary
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!
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if (doublegrid) call interpolate (vrs (1, is), vrs (1, is), - 1)
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if (dft_is_meta()) call interpolate(kedtaur(1,is),kedtau(1,is),-1)
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enddo
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return
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end subroutine set_vrs
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