! This file is copied and modified from QUANTUM ESPRESSO ! Kun Cao, Henry Lambert, Feliciano Giustino ! 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 sym_def (def, irr) !--------------------------------------------------------------------- ! Symmetrizes the first order changes of the Fermi energies of an ! irreducible representation. These objects are defined complex because ! perturbations may be complex ! ! Used in the q=0 metallic case only. ! USE kinds, only : DP USE modes, ONLY : npert, minus_q, nsymq, t, tmq, npertx implicit none integer :: irr ! input: the representation under consideration complex(DP) :: def (npertx) ! inp/out: the fermi energy changes integer :: ipert, jpert, isym, irot ! counter on perturbations ! counter on perturbations ! counter on symmetries ! the rotation complex(DP) :: w_def (npertx) ! the fermi energy changes (work array) if (nsymq == 1 .and. (.not.minus_q) ) return ! ! first the symmetrization S(irotmq)*q = -q + Gi if necessary ! if (minus_q) then w_def = (0.d0, 0.d0) do ipert = 1, npert (irr) do jpert = 1, npert (irr) w_def (ipert) = w_def (ipert) + tmq (jpert, ipert, irr) & * def (jpert) enddo enddo do ipert = 1, npert (irr) def (ipert) = 0.5d0 * (def (ipert) + CONJG(w_def (ipert) ) ) enddo endif ! ! Here we symmetrize with respect to the small group of q ! w_def = (0.d0, 0.d0) do ipert = 1, npert (irr) do isym = 1, nsymq irot = isym do jpert = 1, npert (irr) w_def (ipert) = w_def (ipert) + t (jpert, ipert, irot, irr) & * def (jpert) enddo enddo enddo ! ! normalize and exit ! def = w_def / DBLE(nsymq) return end subroutine sym_def