mirror of https://gitlab.com/QEF/q-e.git
64 lines
1.8 KiB
Fortran
64 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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subroutine ggen1d (ngm1d, g1d, gg1d, ig1dto3d, nl1d, igtongl1d)
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!
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! This subroutine is the one dimensional equivalent of the ggen
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! routine. It is used to produce the G vectors in the z directions
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! to compute and output planar averages of the charge density
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! of single levels. It should work in parallel machines.
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!
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USE kinds, ONLY: DP
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USE cell_base, ONLY : at
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USE gvect, ONLY: nr3, ngm, g, gg, igtongl
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implicit none
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integer :: ngm1d, ig1dto3d (nr3), igtongl1d (nr3), nl1d (nr3)
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! output: the number of 1D G vectors on this processor
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! output: correspondence 1D with 3D G vectors
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! output: the correspondence with the shells
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! output: correspondence 1D FFT mesh G with array
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real(DP) :: g1d (3, nr3), gg1d (nr3)
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! output: ngm1d 3D vectors with the 1D G of this
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! output: ngm1d scalars with the modulus of 1D G
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!
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! local variables
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!
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integer :: ig, ig1d
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! counter on 3D vectors
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! counter on 1D vectors
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real(DP), parameter :: eps = 1.d-12
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g1d(:,:) = 0.d0
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gg1d(:) = 0.d0
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ig1d = 0
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do ig = 1, ngm
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if ( (abs(g(1,ig)).lt.eps) .and. (abs(g(2,ig)) .lt.eps) ) then
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!
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! a vector of the 1D grid has been found
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!
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ig1d = ig1d+1
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if (ig1d.gt.nr3) call errore ('ggen1d', 'too many G', 1)
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g1d (3, ig1d) = g (3, ig)
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gg1d (ig1d) = gg (ig)
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ig1dto3d (ig1d) = ig
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nl1d (ig1d) = nint (g (3, ig) * at (3, 3) ) + 1
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if (nl1d (ig1d) .lt.1) nl1d (ig1d) = nl1d (ig1d) + nr3
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endif
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enddo
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ngm1d = ig1d
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do ig1d = 1, ngm1d
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igtongl1d (ig1d) = igtongl (ig1dto3d (ig1d) )
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enddo
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return
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end subroutine ggen1d
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