mirror of https://gitlab.com/QEF/q-e.git
174 lines
5.3 KiB
Fortran
174 lines
5.3 KiB
Fortran
!
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! Copyright (C) 2001-2009 Quantum ESPRESSO 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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!---------------------------------------------------------------------
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subroutine set_irr_sym_new ( t, tmq, npertx )
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!---------------------------------------------------------------------
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!
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! This subroutine computes:
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! 1) the matrices which represent the small group of q on the
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! pattern basis.
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!
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USE kinds, ONLY : DP
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USE constants, ONLY: tpi
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USE ions_base, ONLY : nat
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USE cell_base, ONLY : at, bg
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USE symm_base, ONLY : s, irt
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USE modes, ONLY : u, nirr, npert
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USE control_flags, ONLY : modenum
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USE mp, ONLY : mp_bcast
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USE mp_images, ONLY : intra_image_comm
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USE io_global, ONLY : ionode_id
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USE qpoint, ONLY : xq
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USE lr_symm_base, ONLY : nsymq, irotmq, rtau, minus_q
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implicit none
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!
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! first the dummy variables
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!
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integer, intent(in) :: npertx
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! input: maximum dimension of the irreducible representations
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!
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complex(DP), intent(out) :: t(npertx, npertx, 48, 3*nat), &
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tmq (npertx, npertx, 3*nat)
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! output: the symmetry matrices
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! output: the matrice sending q -> -q+G
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!
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! here the local variables
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!
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integer :: na, imode, jmode, ipert, jpert, kpert, nsymtot, imode0, &
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irr, ipol, jpol, isymq, irot, sna
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! counters and auxiliary variables
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real(DP) :: arg
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! the argument of the phase
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complex(DP) :: wrk_u (3, nat), wrk_ru (3, nat), fase, wrk
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! pattern
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! rotated pattern
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! the phase factor
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!
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! We compute the matrices which represent the symmetry transformation
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! in the basis of the displacements
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!
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t(:,:,:,:) = (0.d0, 0.d0)
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tmq(:,:,:) = (0.d0, 0.d0)
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if (minus_q) then
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nsymtot = nsymq + 1
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else
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nsymtot = nsymq
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endif
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do isymq = 1, nsymtot
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if (isymq.le.nsymq) then
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irot = isymq
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else
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irot = irotmq
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endif
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imode0 = 0
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do irr = 1, nirr
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do ipert = 1, npert (irr)
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if (modenum /= 0 .AND. modenum /= irr) CYCLE
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imode = imode0 + ipert
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do na = 1, nat
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do ipol = 1, 3
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jmode = 3 * (na - 1) + ipol
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wrk_u (ipol, na) = u (jmode, imode)
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enddo
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enddo
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!
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! transform this pattern to crystal basis
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!
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do na = 1, nat
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call trnvecc (wrk_u (1, na), at, bg, - 1)
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enddo
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!
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! the patterns are rotated with this symmetry
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!
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wrk_ru(:,:) = (0.d0, 0.d0)
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do na = 1, nat
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sna = irt (irot, na)
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arg = 0.d0
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do ipol = 1, 3
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arg = arg + xq (ipol) * rtau (ipol, irot, na)
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enddo
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arg = arg * tpi
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if (isymq.eq.nsymtot.and.minus_q) then
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fase = CMPLX (cos (arg), sin (arg), KIND=dp )
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else
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fase = CMPLX (cos (arg),-sin (arg), KIND=dp )
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endif
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do ipol = 1, 3
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do jpol = 1, 3
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wrk_ru (ipol, sna) = wrk_ru (ipol, sna) + s (jpol, ipol, irot) &
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* wrk_u (jpol, na) * fase
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enddo
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enddo
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enddo
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!
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! Transform back the rotated pattern
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!
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do na = 1, nat
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call trnvecc (wrk_ru (1, na), at, bg, 1)
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enddo
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!
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! Computes the symmetry matrices on the basis of the pattern
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!
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do jpert = 1, npert (irr)
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imode = imode0 + jpert
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do na = 1, nat
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do ipol = 1, 3
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jmode = ipol + (na - 1) * 3
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if (isymq.eq.nsymtot.and.minus_q) then
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tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + CONJG(u ( &
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jmode, imode) * wrk_ru (ipol, na) )
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else
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t (jpert, ipert, irot, irr) = t (jpert, ipert, irot, irr) &
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+ CONJG(u (jmode, imode) ) * wrk_ru (ipol, na)
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endif
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enddo
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enddo
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enddo
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enddo
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imode0 = imode0 + npert (irr)
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!
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! If the representations are irreducible, the rotations should be unitary matrices
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! if this is not the case, the way the representations have been chosen has failed
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! for some reasons (check set_irr.f90)
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!
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if(isymq<=nsymq) then
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do ipert = 1, npert (irr)
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IF (modenum /= 0 .AND. modenum /= irr) CYCLE
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do jpert = 1, npert (irr)
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wrk = (0.d0,0.d0)
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do kpert = 1, npert (irr)
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wrk = wrk + t (ipert,kpert,irot,irr) * conjg( t(jpert,kpert,irot,irr))
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enddo
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if (jpert.ne.ipert .and. abs(wrk)> 1.d-6 ) &
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call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert)
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if (jpert.eq.ipert .and. abs(wrk-1.d0)> 1.d-6 ) &
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call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert)
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enddo
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enddo
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endif
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enddo
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enddo
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!
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! parallel stuff: first node broadcasts everything to all nodes
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!
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call mp_bcast (t, ionode_id, intra_image_comm)
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call mp_bcast (tmq, ionode_id, intra_image_comm)
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return
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end subroutine set_irr_sym_new
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