! ! Copyright (C) 2001-2004 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 phq_readin() !---------------------------------------------------------------------------- ! ! This routine reads the control variables for the program phononq. ! from standard input (unit 5). ! A second routine readfile reads the variables saved on a file ! by the self-consistent program. ! ! USE kinds, ONLY : DP USE parameters, ONLY : nsx USE constants, ONLY : amconv USE ions_base, ONLY : nat, ntyp => nsp USE io_global, ONLY : ionode_id USE mp, ONLY : mp_bcast USE input_parameters, ONLY : max_seconds USE ions_base, ONLY : amass, pmass, atm USE klist, ONLY : xk, nks, nkstot, lgauss, two_fermi_energies USE control_flags, ONLY : gamma_only, tqr, restart, lkpoint_dir USE uspp, ONLY : okvan USE fixed_occ, ONLY : tfixed_occ USE lsda_mod, ONLY : lsda, nspin USE printout_base, ONLY : title USE control_ph, ONLY : maxter, alpha_mix, lgamma, lgamma_gamma, epsil, & zue, trans, reduce_io, nogg, & elph, tr2_ph, niter_ph, nmix_ph, lnscf, & ldisp, recover, lrpa, lnoloc, start_irr, & last_irr, start_q, last_q, current_iq, tmp_dir_ph USE save_ph, ONLY : tmp_dir_save USE ph_restart, ONLY : ph_readfile USE gamma_gamma, ONLY : asr USE qpoint, ONLY : nksq, xq USE partial, ONLY : atomo, list, nat_todo, nrapp USE output, ONLY : fildyn, fildvscf, fildrho USE disp, ONLY : nq1, nq2, nq3, iq1, iq2, iq3 USE io_files, ONLY : tmp_dir, prefix, trimcheck USE noncollin_module, ONLY : i_cons, noncolin USE ldaU, ONLY : lda_plus_u USE control_flags, ONLY : iverbosity, modenum USE io_global, ONLY : ionode USE mp_global, ONLY : nproc, nproc_pool, nproc_file, nproc_pool_file USE control_flags, ONLY : twfcollect USE paw_variables, ONLY : okpaw USE ramanm, ONLY : eth_rps, eth_ns, lraman, elop, dek USE freq_ph, ONLY : fpol, fiu, nfs ! IMPLICIT NONE ! INTEGER :: ios, ipol, iter, na, it ! integer variable for I/O control ! counter on polarizations ! counter on iterations ! counter on atoms ! counter on types REAL(DP) :: amass_input(nsx) ! save masses read from input here CHARACTER (LEN=256) :: outdir ! CHARACTER(LEN=256) :: input_line CHARACTER(LEN=80) :: card CHARACTER(LEN=1), EXTERNAL :: capital LOGICAL :: tend LOGICAL :: end_of_file LOGICAL :: exst_restart, exst_recover INTEGER :: i, ierr INTEGER, EXTERNAL :: atomic_number REAL(DP), EXTERNAL :: atom_weight ! NAMELIST / INPUTPH / tr2_ph, amass, alpha_mix, niter_ph, nmix_ph, & nat_todo, iverbosity, outdir, epsil, & trans, elph, zue, nrapp, max_seconds, reduce_io, & modenum, prefix, fildyn, fildvscf, fildrho, & lnscf, ldisp, nq1, nq2, nq3, iq1, iq2, iq3, & eth_rps, eth_ns, lraman, elop, dek, recover, & fpol, asr, lrpa, lnoloc, start_irr, last_irr, & start_q, last_q, nogg ! tr2_ph : convergence threshold ! amass : atomic masses ! alpha_mix : the mixing parameter ! niter_ph : maximum number of iterations ! nmix_ph : number of previous iterations used in mixing ! nat_todo : number of atom to be displaced ! iverbosity : verbosity control ! outdir : directory where input, output, temporary files reside ! epsil : if true calculate dielectric constant ! trans : if true calculate phonon ! elph : if true calculate electron-phonon coefficients ! zue : if true calculate effective charges (alternate way) ! lraman : if true calculate raman tensor ! elop : if true calculate electro-optic tensor ! nrapp : the representations to do ! max_seconds : maximum cputime for this run ! reduce_io : reduce I/O to the strict minimum ! modenum : single mode calculation ! prefix : the prefix of files produced by pwscf ! fildyn : output file for the dynamical matrix ! fildvscf : output file containing deltavsc ! fildrho : output file containing deltarho ! eth_rps : threshold for calculation of Pc R |psi> (Raman) ! eth_ns : threshold for non-scf wavefunction calculation (Raman) ! dek : delta_xk used for wavefunctions derivation (Raman) ! recover : recover=.true. to restart from an interrupted run ! asr : in the gamma_gamma case apply acoustic sum rule ! start_q : in q list does the q points from start_q to last_q ! last_q : ! start_irr : does the irred. representation from start_irr to last_irr ! last_irr : ! nogg : if .true. gamma_gamma tricks are not used ! IF ( .NOT. ionode ) GOTO 400 ! ! ... Input from file ? ! CALL input_from_file ( ) ! ! ... Read the first line of the input file ! READ( 5, '(A)', ERR = 100, IOSTAT = ios ) title ! 100 CALL errore( 'phq_readin', 'reading title ', ABS( ios ) ) ! ! ... set default values for variables in namelist ! tr2_ph = 1.D-12 eth_rps = 1.D-9 eth_ns = 1.D-12 amass(:) = 0.D0 alpha_mix(:) = 0.D0 alpha_mix(1) = 0.7D0 niter_ph = maxter nmix_ph = 4 nat_todo = 0 modenum = 0 nrapp = 0 iverbosity = 0 trans = .TRUE. lrpa = .FALSE. lnoloc = .FALSE. epsil = .FALSE. zue = .FALSE. fpol = .FALSE. elph = .FALSE. lraman = .FALSE. elop = .FALSE. max_seconds = 1.E+7_DP reduce_io = .FALSE. CALL get_env( 'ESPRESSO_TMPDIR', outdir ) IF ( TRIM( outdir ) == ' ' ) outdir = './' prefix = 'pwscf' fildyn = 'matdyn' fildrho = ' ' fildvscf = ' ' lnscf = .TRUE. ldisp = .FALSE. nogg = .FALSE. nq1 = 0 nq2 = 0 nq3 = 0 iq1 = 0 iq2 = 0 iq3 = 0 dek = 1.0d-3 recover = .FALSE. asr = .FALSE. start_irr = 0 last_irr = -1000 start_q = 1 last_q =-1000 ! ! ... reading the namelist inputph ! READ( 5, INPUTPH, ERR = 200, IOSTAT = ios ) ! 200 CALL errore( 'phq_readin', 'reading inputph namelist', ABS( ios ) ) ! ! ... Check all namelist variables ! IF (.NOT. lnscf) CALL errore & (' phq_readin', ' lnscf=.false. no longer allowed', 1) IF (tr2_ph <= 0.D0) CALL errore (' phq_readin', ' Wrong tr2_ph ', 1) IF (eth_rps<= 0.D0) CALL errore ( 'phq_readin', ' Wrong eth_rps', 1) IF (eth_ns <= 0.D0) CALL errore ( 'phq_readin', ' Wrong eth_ns ', 1) DO iter = 1, maxter IF (alpha_mix (iter) .LT.0.D0.OR.alpha_mix (iter) .GT.1.D0) CALL & errore ('phq_readin', ' Wrong alpha_mix ', iter) ENDDO IF (niter_ph.LT.1.OR.niter_ph.GT.maxter) CALL errore ('phq_readin', & ' Wrong niter_ph ', 1) IF (nmix_ph.LT.1.OR.nmix_ph.GT.5) CALL errore ('phq_readin', ' Wrong & &nmix_ph ', 1) IF (iverbosity.NE.0.AND.iverbosity.NE.1) CALL errore ('phq_readin', & &' Wrong iverbosity ', 1) IF (fildyn.EQ.' ') CALL errore ('phq_readin', ' Wrong fildyn ', 1) IF (max_seconds.LT.1.D0) CALL errore ('phq_readin', ' Wrong max_seconds', 1) IF (nat_todo.NE.0.AND.nrapp.NE.0) CALL errore ('phq_readin', & &' incompatible flags', 1) IF (modenum < 0) CALL errore ('phq_readin', ' Wrong modenum ', 1) IF (modenum > 0 .AND. .NOT. lnscf) CALL errore ('phq_readin', & &' non-scf calculation must precede single-mode calculation', 1) IF (dek <= 0.d0) CALL errore ( 'phq_readin', ' Wrong dek ', 1) epsil = epsil .OR. lraman .OR. elop IF ( (lraman.OR.elop) .AND. fildrho == ' ') fildrho = 'drho' ! ! reads the q point (just if ldisp = .false.) ! IF (.NOT. ldisp) THEN READ (5, *, err = 300, iostat = ios) (xq (ipol), ipol = 1, 3) END IF 300 CALL errore ('phq_readin', 'reading xq', ABS (ios) ) lgamma = xq (1) .EQ.0.D0.AND.xq (2) .EQ.0.D0.AND.xq (3) .EQ.0.D0 IF ( (epsil.OR.zue) .AND..NOT.lgamma) CALL errore ('phq_readin', & 'gamma is needed for elec.field', 1) IF (zue.AND..NOT.trans) CALL errore ('phq_readin', 'trans must be & &.t. for Zue calc.', 1) IF (trans.AND.(lrpa.OR.lnoloc)) CALL errore('phq_readin', & 'only dielectric constant with lrpa or lnoloc',1) ! ! reads the frequencies ( just if fpol = .true. ) ! IF ( fpol ) THEN READ (5, *, err = 10, iostat = ios) card IF ( TRIM(card) == 'FREQUENCIES' ) THEN READ (5, *, err = 10, iostat = ios) nfs DO i = 1, nfs READ (5, *, err = 10, iostat = ios) fiu(i) END DO END IF END IF 10 CALL errore ('phq_readin', 'reading FREQUENCIES card', ABS(ios) ) ! tmp_dir = trimcheck (outdir) ! 400 CONTINUE CALL bcast_ph_input ( ) ! ! Here we finished the reading of the input file. ! Now allocate space for pwscf variables, read and check them. ! ! amass will also be read from file: ! save its content in auxiliary variables ! amass_input(:)= amass(:) ! tmp_dir_ph= TRIM (tmp_dir) // '_ph' tmp_dir_save=tmp_dir ! ! The recover file is always written with the _ph prefix ! IF (recover) THEN CALL ph_readfile('init',ierr) IF (ierr /= 0 ) THEN recover=.FALSE. GOTO 1001 ENDIF tmp_dir=tmp_dir_ph CALL check_restart_recover(exst_recover, exst_restart) tmp_dir=tmp_dir_save IF (ldisp) lgamma = (current_iq==1) ! ! In this case ph.x has already saved its own data-file and we read ! initial information from that file ! IF ((exst_recover.OR.exst_restart).AND..NOT.lgamma) tmp_dir=tmp_dir_ph ENDIF 1001 CONTINUE CALL read_file ( ) ! IF (modenum > 3*nat) CALL errore ('phq_readin', ' Wrong modenum ', 2) IF (gamma_only) CALL errore('phq_readin',& 'cannot start from pw.x data file using Gamma-point tricks',1) IF (lda_plus_u) CALL errore('phq_readin',& 'The phonon code with LDA+U is not yet available',1) IF (okpaw.and.(lraman.or.elop.or.elph)) CALL errore('phq_readin',& 'The phonon code with paw and raman, elop or elph is not yet available',1) IF (nproc /= nproc_file .and. .not. twfcollect) & CALL errore('phq_readin',& 'pw.x run with a different number of processors. Use wf_collect=.true.',1) IF (nproc_pool /= nproc_pool_file .and. .not. twfcollect) & CALL errore('phq_readin',& 'pw.x run with a different number of pools. Use wf_collect=.true.',1) IF (two_fermi_energies.or.i_cons /= 0) & CALL errore('phq_readin',& 'The phonon code with constrained magnetization is not yet available',1) IF (tqr) CALL errore('phq_readin',& 'The phonon code with Q in real space not available',1) IF (start_irr < 0 ) CALL errore('phq_readin', 'wrong start_irr',1) ! IF (start_q <= 0 ) CALL errore('phq_readin', 'wrong start_q',1) ! IF (noncolin.and.fpol) & CALL errore('phonon','noncolinear and fpol not programed',1) ! ! If a band structure calculation needs to be done do not open a file ! for k point ! IF (lnscf.or.ldisp) lkpoint_dir=.FALSE. restart = recover ! ! set masses to values read from input, if available; ! leave values read from file otherwise ! DO it = 1, ntyp IF (amass_input(it) < 0.0_DP) amass_input(it)= & atom_weight(atomic_number(TRIM(atm(it)))) IF (amass_input(it) > 0.D0) amass(it) = amass_input(it) IF (amass(it) <= 0.D0) CALL errore ('phq_readin', 'Wrong masses', it) ! ! convert masses to a.u. ! pmass(it) = amconv * amass(it) ENDDO lgamma_gamma=.FALSE. IF (nkstot==1.OR.(nkstot==2.AND.nspin==2)) THEN lgamma_gamma=(lgamma.AND.(ABS(xk(1,1))<1.D-12) & .AND.(ABS(xk(2,1))<1.D-12) & .AND.(ABS(xk(3,1))<1.D-12) ) ENDIF IF (nogg) lgamma_gamma=.FALSE. ! IF (lgamma) THEN nksq = nks ELSE nksq = nks / 2 ENDIF ! IF (tfixed_occ) & CALL errore('phq_readin','phonon with arbitrary occupations not tested',1) ! IF (elph.AND..NOT.lgauss) CALL errore ('phq_readin', 'Electron-& &phonon only for metals', 1) IF (elph.AND.lsda) CALL errore ('phq_readin', 'El-ph and spin not & &implemented', 1) ! IF (elph.AND.ldisp.AND..NOT.trans) CALL errore ('phq_readin', & ! 'El-ph on a grid requires phonon calculation', 1) IF (elph.AND.fildvscf.EQ.' ') CALL errore ('phq_readin', 'El-ph needs & &a DeltaVscf file', 1) ! ! There might be other variables in the input file which describe ! partial computation of the dynamical matrix. Read them here ! CALL allocate_part ( ) ! IF ( .NOT. ionode ) GOTO 800 IF (nat_todo.LT.0.OR.nat_todo.GT.nat) CALL errore ('phq_readin', & 'nat_todo is wrong', 1) IF (nat_todo.NE.0) THEN READ (5, *, err = 600, iostat = ios) (atomo (na), na = 1, & nat_todo) 600 CALL errore ('phq_readin', 'reading atoms', ABS (ios) ) ENDIF IF (nrapp.LT.0.OR.nrapp.GT.3 * nat) CALL errore ('phq_readin', & 'nrapp is wrong', 1) IF (nrapp.NE.0) THEN READ (5, *, err = 700, iostat = ios) (list (na), na = 1, nrapp) 700 CALL errore ('phq_readin', 'reading list', ABS (ios) ) ENDIF 800 CONTINUE CALL bcast_ph_input1 ( ) IF (epsil.AND.lgauss) & CALL errore ('phq_readin', 'no elec. field with metals', 1) IF (MOD (nkstot, 2) .NE.0.AND..NOT.lgamma.and..not.lnscf) & CALL errore ('phq_readin', 'k-points are odd', nkstot) IF (modenum > 0) THEN IF ( ldisp ) & CALL errore('phq_readin','Dispersion calculation and & & single mode calculation not possibile !',1) nrapp = 1 nat_todo = 0 list (1) = modenum ENDIF IF ((nat_todo /= 0 .or. nrapp /= 0 ) .and. lgamma_gamma) CALL errore( & 'phq_readin', 'gamma_gamma tricks with nat_todo or nrapp & & not available. Use nogg=.true.', 1) IF (modenum > 0 .OR. ldisp .OR. lraman ) lgamma_gamma=.FALSE. IF (.not.lgamma_gamma) asr=.FALSE. ! IF (ldisp .AND. (nq1 .LE. 0 .OR. nq2 .LE. 0 .OR. nq3 .LE. 0)) & CALL errore('phq_readin','nq1, nq2, and nq3 must be greater than 0',1) ! RETURN ! END SUBROUTINE phq_readin