mirror of https://gitlab.com/QEF/q-e.git
36 lines
1.1 KiB
Fortran
36 lines
1.1 KiB
Fortran
!
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! Copyright (C) 2004 Tone Kokalj
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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 plot_whole_cell (alat, at, nat, tau, atm, ityp, &
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nr1, nr2, nr3, nrx1, nrx2, nrx3, rho, output_format, ounit)
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USE kinds, only : DP
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implicit none
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integer :: nat, ityp (nat), output_format, ounit
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integer :: nrx1, nrx2, nrx3, nr1, nr2, nr3
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character(len=3) :: atm(*)
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real(DP) :: alat, tau (3, nat), at (3, 3), rho(2, nrx1,nrx2,nrx3)
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if ( output_format .eq. 3 ) then
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!
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! XCRYSDEN FORMAT
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!
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call xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
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call xsf_fast_datagrid_3d &
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(rho, nr1, nr2, nr3, nrx1, nrx2, nrx3, at, alat, ounit)
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elseif ( output_format .eq. 4 ) then
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!
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! gOpenMol format
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!
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! not yet implemented
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! add code here ...
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else
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call errore('plot_whole_cell', 'wrong output_format', 1)
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endif
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end subroutine plot_whole_cell
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