mirror of https://gitlab.com/QEF/q-e.git
45 lines
1.3 KiB
Fortran
45 lines
1.3 KiB
Fortran
!
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! Copyright (C) 2003 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 find_equiv_sites (nat,nax,nsym,irt,has_equivalent, &
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n_diff_sites,n_equiv_atoms,equiv_atoms)
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!
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implicit none
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integer :: nat, nax, nsym, na, nb, ns, n_diff_sites, irt(48,nat), &
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equiv_atoms(nax,nat), n_equiv_atoms(nax), has_equivalent(nax)
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!
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n_diff_sites = 0
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do na = 1,nat
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has_equivalent(na) = 0
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end do
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!
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do na = 1,nat
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if (has_equivalent(na).eq.0) then
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n_diff_sites = n_diff_sites + 1
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n_equiv_atoms (n_diff_sites) = 1
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equiv_atoms(n_diff_sites,1) = na
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!
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do nb = na+1,nat
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do ns = 1, nsym
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if ( irt(ns,nb) .eq. na) then
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has_equivalent(nb) = 1
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n_equiv_atoms (n_diff_sites) = &
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n_equiv_atoms (n_diff_sites) + 1
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equiv_atoms(n_diff_sites, &
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n_equiv_atoms(n_diff_sites)) = nb
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go to 10
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end if
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end do
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10 continue
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end do
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end if
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end do
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!
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return
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end subroutine find_equiv_sites
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