! ! 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_mode (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, modenum) !--------------------------------------------------------------------- ! ! This routine computes the symmetry matrix of the mode defined ! by modenum. It sets also the modes u for all the other ! representation ! ! ! #include "machine.h" use parameters, only : DP implicit none ! ! first the dummy variables ! integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), & iverbosity, modenum, 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 ! input: the mode to be done ! 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(kind=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(kind=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 - ! ! here the local variables ! real(kind=DP), parameter :: tpi = 2.0d0 * 3.14159265358979d0 integer :: na, imode, jmode, ipert, jpert, nsymtot, imode0, irr, & ipol, jpol, isymq, irot, sna ! counter on atoms ! counter on modes ! counter on modes ! counter on perturbations ! counter on perturbations ! total number of symmetries ! auxiliry variable for mode counting ! counter on irreducible representation ! counter on polarizations ! counter on polarizations ! counter on symmetries ! counter on rotations ! the rotated atom real(kind=DP) :: modul, arg ! the modulus of the mode ! the argument of the phase complex(kind=DP) :: wrk_u (3, nat), wrk_ru (3, nat), fase ! one pattern ! the rotated of one pattern ! the phase factor logical :: lgamma ! if true gamma point ! ! Allocate the necessary quantities ! lgamma = (xq (1) .eq.0.d0.and.xq (2) .eq.0.d0.and.xq (3) .eq.0.d0) ! ! find the small group of q ! call smallgq (xq, at, bg, s, nsym, irgq, nsymq, irotmq, minus_q, gi, gimq) ! ! set the modes to be done ! call setv (18 * nat * nat, 0.d0, u, 1) do imode = 1, 3 * nat u (imode, imode) = (1.d0, 0.d0) enddo ! ! Here we count the irreducible representations and their dimensions ! nirr = 3 * nat do imode = 1, 3 * nat ! initialization npert (imode) = 1 enddo ! ! And we compute the matrices which represent the symmetry transformat ! in the basis of the displacements ! call setv (2 * max_irr_dim * max_irr_dim * 48 * 3 * nat, 0.d0, t, 1) call setv (2 * max_irr_dim * max_irr_dim * 3 * nat, 0.d0, tmq, 1) if (minus_q) then nsymtot = nsymq + 1 else nsymtot = nsymq endif do isymq = 1, nsymtot if (isymq.le.nsymq) then irot = irgq (isymq) else irot = irotmq endif imode0 = 0 do irr = 1, nirr do ipert = 1, npert (irr) imode = imode0 + ipert do na = 1, nat do ipol = 1, 3 jmode = 3 * (na - 1) + ipol wrk_u (ipol, na) = u (jmode, imode) enddo enddo ! ! transform this pattern to crystal basis ! do na = 1, nat call trnvecc (wrk_u (1, na), at, bg, - 1) enddo ! ! the patterns are rotated with this symmetry ! call setv (2 * 3 * nat, 0.d0, wrk_ru, 1) do na = 1, nat sna = irt (irot, na) arg = 0.d0 do ipol = 1, 3 arg = arg + xq (ipol) * rtau (ipol, irot, na) enddo arg = arg * tpi if (isymq.eq.nsymtot.and.minus_q) then fase = DCMPLX (cos (arg), sin (arg) ) else fase = DCMPLX (cos (arg), - sin (arg) ) endif do ipol = 1, 3 do jpol = 1, 3 wrk_ru (ipol, sna) = wrk_ru (ipol, sna) + s (jpol, ipol, irot) & * wrk_u (jpol, na) * fase enddo enddo enddo ! ! Transform back the rotated pattern ! do na = 1, nat call trnvecc (wrk_ru (1, na), at, bg, 1) enddo ! ! Computes the symmetry matrices on the basis of the pattern ! do jpert = 1, npert (irr) imode = imode0 + jpert do na = 1, nat do ipol = 1, 3 jmode = ipol + (na - 1) * 3 if (isymq.eq.nsymtot.and.minus_q) then tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + conjg (u ( & jmode, imode) * wrk_ru (ipol, na) ) else t (jpert, ipert, irot, irr) = t (jpert, ipert, irot, irr) & + conjg (u (jmode, imode) ) * wrk_ru (ipol, na) endif enddo enddo enddo enddo imode0 = imode0 + npert (irr) enddo enddo ! WRITE( stdout,*) 'nsymq',nsymq ! do isymq=1,nsymq ! irot=irgq(isymq) ! WRITE( stdout,'("t(1,1,irot,modenum)",i5,2f10.5)') ! + irot,t(1,1,irot,modenum) ! enddo return end subroutine set_irr_mode