! ! Copyright (C) 2003 PWSCF group ! 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 find_equiv_sites (nat,nax,nsym,irt,has_equivalent, & n_diff_sites,n_equiv_atoms,equiv_atoms) ! IMPLICIT NONE INTEGER :: nat, nax, nsym, na, nb, ns, n_diff_sites, irt(48,nat), & equiv_atoms(nax,nat), n_equiv_atoms(nax), has_equivalent(nax) ! n_diff_sites = 0 DO na = 1,nat has_equivalent(na) = 0 ENDDO ! DO na = 1,nat IF (has_equivalent(na)==0) THEN n_diff_sites = n_diff_sites + 1 n_equiv_atoms (n_diff_sites) = 1 equiv_atoms(n_diff_sites,1) = na ! DO nb = na+1,nat DO ns = 1, nsym IF ( irt(ns,nb) == na) THEN has_equivalent(nb) = 1 n_equiv_atoms (n_diff_sites) = & n_equiv_atoms (n_diff_sites) + 1 equiv_atoms(n_diff_sites, & n_equiv_atoms(n_diff_sites)) = nb GOTO 10 ENDIF ENDDO 10 CONTINUE ENDDO ENDIF ENDDO ! RETURN END SUBROUTINE find_equiv_sites