mirror of https://gitlab.com/QEF/q-e.git
47 lines
1.5 KiB
Fortran
47 lines
1.5 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, 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 h_p
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! adding the (spin dependent) scf (H+xc) part and the sum of all the loc
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! pseudopotential contributions.
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!
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use parameters
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implicit none
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integer :: nspin, nrxx, ir, is
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! input: number of spin components: 1 if lda, 2 if lsd
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! input: the fft grid dimension
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! counter for fft grid
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! counter for spin polarizations
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real(kind=DP) :: vrs (nrxx, nspin), vltot (nrxx), vr (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 po
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! input: true if a doublegrid is used
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logical :: doublegrid
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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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do ir = 1, nrxx
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vrs (ir, is) = vltot (ir) + vr (ir, is)
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enddo
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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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enddo
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return
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end subroutine set_vrs
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