mirror of https://gitlab.com/QEF/q-e.git
201 lines
6.1 KiB
Fortran
201 lines
6.1 KiB
Fortran
!
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! Copyright (C) 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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subroutine init_representations()
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!-----------------------------------------------------------------------
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!
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! This subroutine initializes the modes of all irreducible representations
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! for all q points. It writes the files patterns.#q.xml in the outdir
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! directory. It is used by unrecovered phonon runs. The small group of
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! q must be calculated for each q. Note that all images receives the
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! same modes calculated by the root processor and save them on file.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : tau, nat
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USE cell_base, ONLY : at, bg
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USE io_global, ONLY : stdout
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USE symm_base, ONLY : nsym, sr, ftau, irt, time_reversal, t_rev, s
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USE control_ph, ONLY : search_sym, current_iq, u_from_file, &
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search_sym_save
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USE modes, ONLY : u, npert, nirr, nmodes, name_rap_mode, &
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num_rap_mode
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USE disp, ONLY : x_q, nqs, lgamma_iq
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USE cryst_ph, ONLY : magnetic_sym
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USE ph_restart, ONLY : ph_writefile
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USE control_flags, ONLY : modenum, noinv
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USE mp, ONLY : mp_bcast
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USE mp_world, ONLY : root, world_comm
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USE lr_symm_base, ONLY : gi, gimq, irotmq, minus_q, nsymq, invsymq, rtau
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USE qpoint, ONLY : xq
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USE control_lr, ONLY : lgamma
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implicit none
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integer :: isym, irr, iq
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! counters
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LOGICAL, EXTERNAL :: symmorphic_or_nzb
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integer :: ierr
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call start_clock ('init_rep')
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allocate (rtau ( 3, 48, nat))
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allocate (u ( 3 * nat, 3 * nat))
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allocate (name_rap_mode( 3 * nat))
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allocate (num_rap_mode( 3 * nat))
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allocate (npert ( 3 * nat))
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u_from_file=.FALSE.
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!
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! allocate and calculate rtau, the rotated position of each atom
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!
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nmodes = 3 * nat
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minus_q = (modenum .eq. 0)
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IF ( .not. time_reversal ) minus_q = .false.
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! if minus_q=.t. set_irr will search for Sq=-q+G symmetry.
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! On output minus_q=.t. if such a symmetry has been found
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DO iq=1, nqs
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xq(1:3) = x_q(1:3,iq)
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lgamma = lgamma_iq(iq)
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!
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! search for the small group of q
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!
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CALL set_small_group_of_q(nsymq,invsymq,minus_q)
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!
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! calculate rtau with the new symmetry order
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!
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CALL sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat)
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!
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! and calculate the vectors G associated to the symmetry Sq = q + G
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! if minus_q is true calculate also irotmq and the G associated to Sq=-g+G
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!
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CALL set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq)
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!
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! Check if we can search symmetry for this q point
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!
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search_sym = search_sym_save .AND. symmorphic_or_nzb()
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num_rap_mode=-1
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name_rap_mode=' '
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IF (search_sym) CALL prepare_sym_analysis(nsymq,sr,t_rev,magnetic_sym)
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CALL find_irrep()
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!
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! Only the modes calculated by node zero are sent to all images
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!
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CALL mp_bcast (u, root, world_comm)
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CALL mp_bcast (nsymq, root, world_comm)
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CALL mp_bcast (npert, root, world_comm)
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CALL mp_bcast (nirr, root, world_comm)
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CALL mp_bcast (name_rap_mode, root, world_comm)
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CALL mp_bcast (num_rap_mode, root, world_comm)
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CALL ph_writefile('data_u',iq,0,ierr)
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ENDDO
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u_from_file=.TRUE.
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search_sym=search_sym_save
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DEALLOCATE (rtau)
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DEALLOCATE (u)
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DEALLOCATE (num_rap_mode)
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DEALLOCATE (name_rap_mode)
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DEALLOCATE (npert)
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CALL stop_clock ('init_rep')
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RETURN
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END SUBROUTINE init_representations
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!-----------------------------------------------------------------------
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subroutine initialize_grid_variables()
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!-----------------------------------------------------------------------
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!
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! This subroutine initializes the grid variables by reading the
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! modes from file. It uses the routine check_if_partial_dyn to
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! set the modes to compute according to start_irr, last_irr or
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! modenum and ifat flags.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat
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USE modes, ONLY : u, npert, nirr, name_rap_mode, num_rap_mode
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USE disp, ONLY : nqs, comp_iq
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USE partial, ONLY : comp_irr
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USE grid_irr_iq, ONLY : nsymq_iq, irr_iq, npert_irr_iq, comp_irr_iq
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USE ph_restart, ONLY : ph_readfile
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USE control_ph, ONLY : start_q, last_q, epsil, zeu
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USE el_phon, ONLY : elph
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USE io_global, ONLY : stdout
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USE mp_global, ONLY : mp_global_end
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USE environment, ONLY : environment_end
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USE lr_symm_base, ONLY : nsymq
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implicit none
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INTEGER :: irr, iq
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! counters
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INTEGER :: ierr
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LOGICAL :: something_to_do
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allocate (u ( 3 * nat, 3 * nat))
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allocate (name_rap_mode( 3 * nat))
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allocate (num_rap_mode( 3 * nat))
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allocate (npert ( 3 * nat))
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DO iq=1, nqs
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!
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! Read from file the modes and the representations
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!
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CALL ph_readfile('data_u', iq, 0, ierr)
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IF (ierr /= 0) call errore('initialize_grid_variables',&
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'problems reading u',1)
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nsymq_iq(iq) = nsymq
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irr_iq(iq) = nirr
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DO irr=1, nirr
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npert_irr_iq(irr,iq)=npert(irr)
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ENDDO
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!
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! here we deal with start_irr, last_irr, OR of modenum OR of ifat atomo
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!
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CALL check_if_partial_dyn(u, nirr, npert, comp_irr)
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comp_irr_iq(:,iq)=comp_irr(:)
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ENDDO
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!
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! here deal with the start_q, last_q flags
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!
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comp_iq=.FALSE.
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something_to_do=.FALSE.
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DO iq=1,nqs
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IF (iq>=start_q.AND.iq<=last_q) THEN
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DO irr=0,irr_iq(iq)
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IF (comp_irr_iq(irr,iq)) THEN
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comp_iq(iq)=.TRUE.
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something_to_do=.TRUE.
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ENDIF
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ENDDO
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ELSE
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comp_irr_iq(:,iq)=.FALSE.
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ENDIF
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ENDDO
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DEALLOCATE (u)
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DEALLOCATE (npert)
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DEALLOCATE (num_rap_mode)
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DEALLOCATE (name_rap_mode)
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IF (.NOT.(something_to_do.OR.epsil.OR.zeu.OR.elph)) THEN
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write(stdout,'(/,5x, "The code stops because there is nothing to do")')
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CALL clean_pw(.FALSE.)
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CALL close_files(.FALSE.)
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CALL environment_end('PHONON')
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CALL mp_global_end()
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STOP
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ENDIF
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RETURN
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END SUBROUTINE initialize_grid_variables
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