mirror of https://gitlab.com/QEF/q-e.git
245 lines
8.5 KiB
Fortran
245 lines
8.5 KiB
Fortran
!
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! Copyright (C) 2001-2008 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 dynmatrix
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!-----------------------------------------------------------------------
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!
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! This routine is a driver which computes the symmetrized dynamical
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! matrix at q (and in the star of q) and diagonalizes it.
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! It writes the result on a iudyn file and writes the eigenvalues on
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! output.
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!
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!
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USE kinds, ONLY : DP
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USE constants, ONLY : FPI, BOHR_RADIUS_ANGS
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USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, atm, amass, zv
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USE io_global, ONLY : stdout
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USE control_flags, ONLY : modenum
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USE cell_base, ONLY : at, bg, celldm, ibrav, omega
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USE symm_base, ONLY : s, sr, irt, nsym, time_reversal, invs
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USE run_info, ONLY : title
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USE dynmat, ONLY : dyn, w2
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USE qpoint, ONLY : xq
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USE noncollin_module, ONLY : nspin_mag
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USE modes, ONLY : u, nmodes, minus_q, irotmq, nsymq, irgq, &
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rtau, npert, nirr, name_rap_mode, num_rap_mode
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USE gamma_gamma, ONLY : nasr, asr, equiv_atoms, has_equivalent, &
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n_diff_sites
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USE efield_mod, ONLY : epsilon, zstareu, zstarue0, zstarue
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USE control_ph, ONLY : epsil, zue, lgamma, lgamma_gamma, search_sym, ldisp, &
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start_irr, last_irr, done_zue, where_rec, &
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rec_code, ldiag, done_epsil, done_zeu, xmldyn
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USE ph_restart, ONLY : ph_writefile
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USE partial, ONLY : all_comp, comp_irr, done_irr, nat_todo_input
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USE units_ph, ONLY : iudyn
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USE noncollin_module, ONLY : m_loc, nspin_mag
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USE output, ONLY : fildyn, fildrho, fildvscf
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USE io_dyn_mat, ONLY : write_dyn_mat_header
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USE ramanm, ONLY : lraman, ramtns
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USE dfile_star, ONLY : write_dfile_star, drho_star, dvscf_star !write_dfile_mq
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USE units_ph, ONLY : iudrho, iudvscf
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implicit none
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! local variables
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!
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integer :: nq, isq (48), imq, na, nt, imode0, jmode0, irr, jrr, &
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ipert, jpert, mu, nu, i, j, nqq
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! nq : degeneracy of the star of q
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! isq: index of q in the star of a given sym.op.
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! imq: index of -q in the star of q (0 if not present)
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real(DP) :: sxq (3, 48), work(3)
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! list of vectors in the star of q
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real(DP), allocatable :: zstar(:,:,:)
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integer :: icart, jcart
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logical :: ldiag_loc, opnd
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!
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call start_clock('dynmatrix')
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ldiag_loc=ldiag.OR.(nat_todo_input > 0).OR.all_comp
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!
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! set all noncomputed elements to zero
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!
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if (.not.lgamma_gamma) then
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imode0 = 0
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do irr = 1, nirr
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jmode0 = 0
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do jrr = 1, nirr
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if (done_irr (irr) .eq.0.and.done_irr (jrr) .eq.0) then
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do ipert = 1, npert (irr)
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mu = imode0 + ipert
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do jpert = 1, npert (jrr)
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nu = jmode0 + jpert
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dyn (mu, nu) = CMPLX(0.d0, 0.d0,kind=DP)
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enddo
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enddo
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elseif (done_irr (irr) .eq.0.and.done_irr (jrr) .ne.0) then
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do ipert = 1, npert (irr)
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mu = imode0 + ipert
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do jpert = 1, npert (jrr)
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nu = jmode0 + jpert
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dyn (mu, nu) = CONJG(dyn (nu, mu) )
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enddo
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enddo
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endif
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jmode0 = jmode0 + npert (jrr)
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enddo
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imode0 = imode0 + npert (irr)
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enddo
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else
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do irr = 1, nirr
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if (comp_irr(irr)==0) then
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do nu=1,3*nat
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dyn(irr,nu)=(0.d0,0.d0)
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enddo
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endif
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enddo
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endif
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!
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! Symmetrizes the dynamical matrix w.r.t. the small group of q
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!
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IF (lgamma_gamma) THEN
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CALL generate_dynamical_matrix (nat, nsym, s, invs, irt, at, bg, &
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n_diff_sites, equiv_atoms, has_equivalent, dyn)
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IF (asr) CALL set_asr_c(nat,nasr,dyn)
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ELSE
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CALL symdyn_munu (dyn, u, xq, s, invs, rtau, irt, irgq, at, bg, &
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nsymq, nat, irotmq, minus_q)
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ENDIF
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!
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! if only one mode is computed write the dynamical matrix and stop
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!
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if (modenum .ne. 0) then
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WRITE( stdout, '(/,5x,"Dynamical matrix:")')
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do nu = 1, 3 * nat
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WRITE( stdout, '(5x,2i5,2f10.6)') modenum, nu, dyn (modenum, nu)
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enddo
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call stop_ph (.true.)
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endif
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IF ( .NOT. ldiag_loc ) THEN
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DO irr=0,nirr
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IF (done_irr(irr)==0) THEN
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IF (.not.ldisp) THEN
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WRITE(stdout, '(/,5x,"Stopping because representation", &
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& i5, " is not done")') irr
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CALL close_phq(.TRUE.)
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CALL stop_ph(.TRUE.)
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ELSE
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WRITE(stdout, '(/5x,"Not diagonalizing because representation", &
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& i5, " is not done")') irr
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END IF
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RETURN
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ENDIF
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ENDDO
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ENDIF
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!
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! Generates the star of q
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!
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call star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, .TRUE. )
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!
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! write on file information on the system
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!
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IF (xmldyn) THEN
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nqq=nq
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IF (imq==0) nqq=2*nq
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IF (lgamma.AND.done_epsil.AND.done_zeu) THEN
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CALL write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, &
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celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, &
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nqq, epsilon, zstareu, lraman, ramtns)
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ELSE
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CALL write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, &
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celldm, at, bg, omega, atm, amass, tau,ityp,m_loc,nqq)
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ENDIF
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ELSE
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CALL write_old_dyn_mat_head(iudyn)
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ENDIF
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!
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! Rotates and writes on iudyn the dynamical matrices of the star of q
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!
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call q2qstar_ph (dyn, at, bg, nat, nsym, s, invs, irt, rtau, &
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nq, sxq, isq, imq, iudyn)
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! Rotates and write drho_q* (to be improved)
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IF(drho_star%open) THEN
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INQUIRE (UNIT = iudrho, OPENED = opnd)
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IF (opnd) CLOSE(UNIT = iudrho, STATUS='keep')
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CALL write_dfile_star(drho_star, fildrho, nsym, xq, u, nq, sxq, isq, &
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s, sr, invs, irt, ntyp, ityp,(imq==0) )
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ENDIF
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IF(dvscf_star%open) THEN
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INQUIRE (UNIT = iudvscf, OPENED = opnd)
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IF (opnd) CLOSE(UNIT = iudvscf, STATUS='keep')
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CALL write_dfile_star(dvscf_star, fildvscf, nsym, xq, u, nq, sxq, isq, &
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s, sr, invs, irt, ntyp, ityp,(imq==0) )
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ENDIF
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!
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! Writes (if the case) results for quantities involving electric field
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!
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if (epsil) call write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn)
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IF (zue.AND..NOT.done_zue) THEN
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done_zue=.TRUE.
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IF (lgamma_gamma) THEN
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ALLOCATE(zstar(3,3,nat))
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zstar(:,:,:) = 0.d0
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DO jcart = 1, 3
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DO mu = 1, 3 * nat
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na = (mu - 1) / 3 + 1
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icart = mu - 3 * (na - 1)
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zstar(jcart, icart, na) = zstarue0 (mu, jcart)
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ENDDO
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DO na=1,nat
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work(:)=0.0_DP
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DO icart=1,3
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work(icart)=zstar(jcart,1,na)*at(1,icart)+ &
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zstar(jcart,2,na)*at(2,icart)+ &
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zstar(jcart,3,na)*at(3,icart)
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ENDDO
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zstar(jcart,:,na)=work(:)
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ENDDO
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ENDDO
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CALL generate_effective_charges_c ( nat, nsym, s, invs, irt, at, bg, &
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n_diff_sites, equiv_atoms, has_equivalent, asr, nasr, zv, ityp, &
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ntyp, atm, zstar )
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DO na=1,nat
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do icart=1,3
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zstarue(:,na,icart)=zstar(:,icart,na)
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ENDDO
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ENDDO
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CALL summarize_zue()
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DEALLOCATE(zstar)
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ELSE
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CALL sym_and_write_zue
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ENDIF
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ELSEIF (lgamma) THEN
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IF (done_zue) CALL summarize_zue()
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ENDIF
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if (lraman) call write_ramtns (iudyn, ramtns)
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!
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! Diagonalizes the dynamical matrix at q
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!
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IF (ldiag_loc) THEN
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call dyndia (xq, nmodes, nat, ntyp, ityp, amass, iudyn, dyn, w2)
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IF (search_sym) CALL find_mode_sym (dyn, w2, at, bg, tau, nat, nsymq, sr,&
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irt, xq, rtau, amass, ntyp, ityp, 1, lgamma, lgamma_gamma, &
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nspin_mag, name_rap_mode, num_rap_mode)
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END IF
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!
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! Here we save the dynamical matrix and the effective charges dP/du on
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! the recover file. If a recover file with this very high recover code
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! is found only the final result is rewritten on output.
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!
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rec_code=30
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where_rec='dynmatrix.'
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CALL ph_writefile('data',0)
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call stop_clock('dynmatrix')
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return
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end subroutine dynmatrix
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