! ! Copyright (C) 2004 Tone Kokalj ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! subroutine plot_whole_cell (alat, at, nat, tau, atm, ityp, & nr1, nr2, nr3, nrx1, nrx2, nrx3, rho, output_format, ounit) USE kinds, only : DP implicit none integer :: nat, ityp (nat), output_format, ounit integer :: nrx1, nrx2, nrx3, nr1, nr2, nr3 character(len=3) :: atm(*) real(DP) :: alat, tau (3, nat), at (3, 3), rho(2, nrx1,nrx2,nrx3) if ( output_format .eq. 3 ) then ! ! XCRYSDEN FORMAT ! call xsf_struct (alat, at, nat, tau, atm, ityp, ounit) call xsf_fast_datagrid_3d & (rho, nr1, nr2, nr3, nrx1, nrx2, nrx3, at, alat, ounit) elseif ( output_format .eq. 4 ) then ! ! gOpenMol format ! ! not yet implemented ! add code here ... else call errore('plot_whole_cell', 'wrong output_format', 1) endif end subroutine plot_whole_cell