! ! Copyright (C) 2001 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 set_irr_nosym (nat, at, bg, xq, s, invs, nsym, rtau, & irt, irgq, nsymq, minus_q, irotmq, t, tmq, max_irr_dim, u, & npert, nirr, gi, gimq, iverbosity) !--------------------------------------------------------------------- ! ! This routine substitute set_irr when there are no symmetries. ! The irreducible representations are all one dimensional and ! we set them to the displacement of a single atom in one direction ! #include "f_defs.h" USE kinds, only : DP implicit none ! ! first the dummy variables ! integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), & iverbosity, npert (3 * nat), irgq (48), nsymq, irotmq, nirr, max_irr_dim ! input: the number of atoms ! input: the number of symmetries ! input: the symmetry matrices ! input: the inverse of each matrix ! input: the rotated of each atom ! input: write control ! output: the dimension of each represe ! output: the small group of q ! output: the order of the small group ! output: the symmetry sending q -> -q+ ! output: the number of irr. representa real(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3), & gi (3, 48), gimq (3) ! input: the q point ! input: the R associated to each tau ! input: the direct lattice vectors ! input: the reciprocal lattice vectors ! output: [S(irotq)*q - q] ! output: [S(irotmq)*q + q] complex(DP) :: u(3*nat, 3*nat), t(max_irr_dim, max_irr_dim, 48, 3*nat),& tmq (max_irr_dim, max_irr_dim, 3 * nat) ! output: the pattern vectors ! output: the symmetry matrices ! output: the matrice sending q -> -q+G logical :: minus_q ! output: if true one symmetry send q -> -q+G integer :: imode ! counter on modes ! ! set the information on the symmetry group ! call smallgq (xq,at,bg,s,nsym,irgq,nsymq,irotmq,minus_q,gi,gimq) ! ! set the modes ! u (:,:) = (0.d0, 0.d0) do imode = 1, 3 * nat u (imode, imode) = (1.d0, 0.d0) enddo nirr = 3 * nat do imode = 1, 3 * nat npert (imode) = 1 enddo ! ! And we compute the matrices which represent the symmetry transformat ! in the basis of the displacements ! t(:, :, :, :) = (0.d0, 0.d0) do imode = 1, 3 * nat t (1, 1, 1, imode) = (1.d0, 0.d0) enddo tmq (:, :, :) = (0.d0, 0.d0) if (minus_q) then tmq (1, 1, :) = (1.d0, 0.d0) end if return end subroutine set_irr_nosym