! ! 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 gwq_readin() !---------------------------------------------------------------------------- ! ! This routine reads the control variables for the program GW. ! 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, RYTOEV 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_gw, ONLY : maxter, alpha_mix, lgamma, lgamma_gamma, epsil, & zue, zeu, & trans, reduce_io, tr2_gw, niter_gw, tr2_green, & nmix_gw, ldisp, recover, lrpa, lnoloc, start_irr, & last_irr, start_q, last_q, current_iq, tmp_dir_gw, & ext_recover, ext_restart, u_from_file, modielec, eta, & do_coulomb, do_sigma_c, do_sigma_exx,do_sigma_exxG, do_green, do_sigma_matel, & do_q0_only, maxter_green, godbyneeds, padecont, cohsex, multishift, do_sigma_extra, & solve_direct, w_green_start, tinvert, coul_multishift, trunc_2d, do_epsil, do_serial, & do_diag_g, do_diag_w, do_imag, do_pade_coul USE save_gw, ONLY : tmp_dir_save 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, xk_kpoints, kpoints, num_k_pts, w_of_q_start 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, stdout USE mp_global, ONLY : nproc, nproc_pool, nproc_file, nproc_pool_file, & nimage, my_image_id, & nproc_image_file, nproc_image, mp_global_end, mpime, & mp_barrier USE control_flags, ONLY : twfcollect USE paw_variables, ONLY : okpaw ! HL USE ramanm, ONLY : eth_rps, eth_ns, lraman, elop, dek USE freq_gw, ONLY : fpol, fiu, nfs, nfsmax, wsigmamin, wsigmamax, deltaw, wcoulmax, plasmon,& greenzero USE gw_restart, ONLY : gw_readfile USE gwsigma, ONLY : ecutsig, nbnd_sig, ecutsex, ecutsco, ecutpol, ecutgrn USE gwsymm, ONLY : use_symm ! ! IMPLICIT NONE ! INTEGER :: ios, ipol, iter, na, it, ierr ! 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=80) :: card CHARACTER(LEN=1), EXTERNAL :: capital CHARACTER(LEN=6) :: int_to_char INTEGER :: i LOGICAL :: nogg INTEGER, EXTERNAL :: atomic_number REAL(DP), EXTERNAL :: atom_weight LOGICAL, EXTERNAL :: imatches REAL(DP) :: ar, ai ! NAMELIST / INPUTGW / tr2_gw, amass, alpha_mix, niter_gw, nmix_gw, & nat_todo, iverbosity, outdir, epsil, & trans, zue, zeu, nrapp, max_seconds, reduce_io, & modenum, prefix, fildyn, fildvscf, fildrho, & ldisp, nq1, nq2, nq3, iq1, iq2, iq3, & recover, fpol, asr, lrpa, lnoloc, start_irr, last_irr, & start_q, last_q, nogg, modielec, ecutsig, nbnd_sig, eta, kpoints,& ecutsco, ecutsex, do_coulomb, do_sigma_c, do_sigma_exx, do_green,& do_sigma_matel, tr2_green, do_q0_only, wsigmamin, do_sigma_exxG,& wsigmamax, deltaw, wcoulmax,& use_symm, maxter_green, w_of_q_start, godbyneeds,& padecont, cohsex, ecutpol, ecutgrn, multishift, plasmon, do_sigma_extra,& greenzero, solve_direct, w_green_start, tinvert, coul_multishift, trunc_2d,& do_epsil, do_serial, do_diag_g, do_diag_w, do_imag, do_pade_coul ! HL commented these vars in Namelist: eth_rps, eth_ns, lraman, elop, dek ! tr2_ph : convergence threshold ! amass : atomic masses ! alpha_mix : the mixing parameter ! niter_gw : maximum number of iterations ! nmix_gw : 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 ( d force / dE ) ! zeu : if .true. calculate effective charges ( d P / du ) ! 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. lgamma_gamma tricks are not used IF (ionode) THEN ! ! flib/inpfile.f90! ! Reads in from standar input (5) ! CALL input_from_file ( ) ! ! ... Read the first line of the input file ! READ( 5, '(A)', IOSTAT = ios ) title WRITE(6,*) nsx, maxter ! ENDIF ! CALL mp_bcast(ios, ionode_id ) CALL errore( 'gwq_readin', 'reading title ', ABS( ios ) ) ! ! Rewind the input if the title is actually the beginning of inputgw namelist IF( imatches("&inputgw", title)) THEN WRITE(*, '(6x,a)') "Title line not specified: using 'default'." title='default' REWIND(5, iostat=ios) CALL errore('gwq_readin', 'Title line missing from input.', abs(ios)) ENDIF ! ! ... set default values for variables in namelist ! tr2_gw = 1.D-4 tr2_green = 1.D-4 amass(:) = 0.D0 alpha_mix(:) = 0.D0 alpha_mix(1) = 0.6D0 niter_gw = maxter nmix_gw = 5 nat_todo = 0 modenum = 0 nrapp = 0 iverbosity = 0 trans = .TRUE. lnoloc = .FALSE. epsil = .FALSE. zeu = .TRUE. zue = .FALSE. fpol = .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 = ' ' nq1 = 0 nq2 = 0 nq3 = 0 iq1 = 0 iq2 = 0 iq3 = 0 nogg = .FALSE. recover = .FALSE. asr = .FALSE. start_irr = 0 last_irr = -1000 start_q = 1 last_q =-1000 ldisp = .FALSE. lrpa = .FALSE. maxter_green = 220 w_green_start = 1 do_serial = .TRUE. coul_multishift = .FALSE. trunc_2d = .FALSE. do_epsil = .FALSE. do_diag_g = .FALSE. do_diag_w = .FALSE. do_imag = .FALSE. do_pade_coul = .FALSE. !Sigma cutoff, correlation cutoff, exchange cutoff ecutsig = 5.0 plasmon = 17.0d0 greenzero = 0.0d0 !this is in case we want to define different cutoffs for !W and G. G cannot exceed sigma. ecutgrn = ecutsig ecutpol = ecutsig ecutsco = ecutgrn ecutsex = 5.0 nbnd_sig = 8 !Should have a catch if no model for screening is chosen... modielec = .FALSE. godbyneeds = .FALSE. cohsex = .FALSE. padecont = .FALSE. multishift = .FALSE. !imaginary component added to linear system should be in Rydberg eta = 0.02 kpoints = .FALSE. do_coulomb = .FALSE. do_sigma_c = .FALSE. do_sigma_exx = .FALSE. do_sigma_exxG = .FALSE. do_green = .FALSE. do_sigma_matel = .FALSE. do_sigma_extra = .FALSE. do_q0_only = .FALSE. solve_direct = .FALSE. tinvert = .TRUE. !Frequency variables wsigmamin =-10.0d0 wsigmamax = 10.0d0 deltaw = 0.2d0 wcoulmax = 80.0d0 !Symmetry Default:yes!, which q, point to start on. !can be used in conjunction with do_q0_only. use_symm = .TRUE. w_of_q_start = 1 w_green_start = 1 ! ... reading the namelist inputgw IF (ionode) READ( 5, INPUTGW, IOSTAT = ios ) !HL TEST PARA FINE ! write(6,'("read name list.")') CALL mp_bcast(ios, ionode_id) ! CALL errore( 'gwq_readin', 'reading inputgw namelist', ABS( ios ) ) ! IF (ionode) tmp_dir = trimcheck (outdir) CALL bcast_gw_input ( ) CALL mp_bcast(nogg, ionode_id ) ! write(6,'("broadcast.")') ! HL FINE ! ! ... Check all namelist variables ! IF (tr2_gw <= 0.D0) CALL errore (' gwq_readin', ' Wrong tr2_gw ', 1) IF (tr2_green <= 0.D0) CALL errore (' gwq_readin', ' Wrong tr2_green ', 1) !HL raman thresholds !IF (eth_rps<= 0.D0) CALL errore ( 'gwq_readin', ' Wrong eth_rps', 1) !IF (eth_ns <= 0.D0) CALL errore ( 'gwq_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 ('gwq_readin', ' Wrong alpha_mix ', iter) ENDDO ! write(6,'("alphamix.")') IF (niter_gw.LT.1.OR.niter_gw.GT.maxter) CALL errore ('gwq_readin', & ' Wrong niter_gw ', 1) IF (nmix_gw.LT.1.OR.nmix_gw.GT.5) CALL errore ('gwq_readin', ' Wrong & &nmix_gw ', 1) ! IF (iverbosity.NE.0.AND.iverbosity.NE.1) CALL errore ('gwq_readin', & &' Wrong iverbosity ', 1) IF (fildyn.EQ.' ') CALL errore ('gwq_readin', ' Wrong fildyn ', 1) IF (max_seconds.LT.0.1D0) CALL errore ('gwq_readin', ' Wrong max_seconds', 1) IF (nat_todo.NE.0.AND.nrapp.NE.0) CALL errore ('gwq_readin', & &' incompatible flags', 1) IF (modenum < 0) CALL errore ('gwq_readin', ' Wrong modenum ', 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' ! ! We can calculate dielectric, raman or elop tensors and no Born effective ! charges dF/dE, but we cannot calculate Born effective charges dF/dE ! without epsil. ! IF (zeu) zeu = epsil ! ! IF (ionode) THEN IF (.NOT. ldisp) & READ (5, *, iostat = ios) (xq (ipol), ipol = 1, 3) END IF CALL mp_bcast(ios, ionode_id) CALL errore ('gwq_readin', 'reading xq', ABS (ios) ) CALL mp_bcast(xq, ionode_id ) ! write(6,'("bcast xq.")') IF (.NOT.ldisp) THEN 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 ('gwq_readin', & 'gamma is needed for elec.field', 1) ENDIF ! HL - Commenting the born effective charge stuff again ! 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) ! IF (lrpa.or.lnoloc) THEN ! zeu=.FALSE. ! lraman=.FALSE. ! elop = .FALSE. ! ENDIF ! HL here we can just use this to readin the list of frequencies that we want to calculate ! Stored in array fiu(:), of size nfs. ! reads the frequencies ( just if fpol = .true. ) IF ( fpol ) THEN nfs=0 IF (ionode) THEN READ (5, *, iostat = ios) card IF ( TRIM(card)=='FREQUENCIES'.OR. & TRIM(card)=='frequencies'.OR. & TRIM(card)=='Frequencies') THEN READ (5, *, iostat = ios) nfs ENDIF ENDIF CALL mp_bcast(ios, ionode_id ) CALL errore ('gwq_readin', 'reading number of FREQUENCIES', ABS(ios) ) CALL mp_bcast(nfs, ionode_id ) if (nfs > nfsmax) call errore('gwq_readin','Too many frequencies',1) if (nfs < 1) call errore('gwq_readin','Too few frequencies',1) IF (ionode) THEN IF ( TRIM(card) == 'FREQUENCIES' .OR. & TRIM(card) == 'frequencies' .OR. & TRIM(card) == 'Frequencies' ) THEN DO i = 1, nfs !HL Need to convert frequencies from electron volts into Rydbergs READ (5, *, iostat = ios) ar, ai fiu(i) = dcmplx(ar, ai) / dcmplx(RYTOEV,0.0d0) END DO END IF END IF CALL mp_bcast(ios, ionode_id) CALL errore ('gwq_readin', 'reading FREQUENCIES card', ABS(ios) ) CALL mp_bcast(fiu, ionode_id ) ! write(1000+mpime,*) fiu(:) ELSE nfs=0 !fiu=0.0_DP fiu=DCMPLX(0.0d0, 0.d0) CALL mp_bcast(fiu, ionode_id ) END IF ! write(6,'("freq read.")') ! Reading in kpoints specified by user. ! Note max number of k-points is 10. ! Why? Because that's the number I picked. ! If k-points option is not specified it defaults to Gamma. IF (kpoints) then num_k_pts = 0 IF (ionode) THEN READ (5, *, iostat = ios) card READ (5, *, iostat = ios) card IF ( TRIM(card)=='K_POINTS'.OR. & TRIM(card)=='k_points'.OR. & TRIM(card)=='K_points') THEN READ (5, *, iostat = ios) num_k_pts ENDIF ENDIF CALL mp_bcast(ios, ionode_id ) CALL errore ('pwq_readin', 'reading number of kpoints', ABS(ios) ) CALL mp_bcast(num_k_pts, ionode_id ) if (num_k_pts > 10) call errore('phq_readin','Too many k-points',1) if (num_k_pts < 1) call errore('phq_readin','Too few kpoints',1) IF (ionode) THEN IF ( TRIM(card)=='K_POINTS'.OR. & TRIM(card)=='k_points'.OR. & TRIM(card)=='K_points') THEN DO i = 1, num_k_pts !should be in units of 2pi/a0 cartesian co-ordinates READ (5, *, iostat = ios) xk_kpoints(1,i), xk_kpoints(2,i), xk_kpoints(3,i) END DO END IF END IF CALL mp_bcast(ios, ionode_id) CALL errore ('gwq_readin', 'reading KPOINTS card', ABS(ios) ) CALL mp_bcast(xk_kpoints, ionode_id ) ELSE num_k_pts = 1 ENDIF ! 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_save=tmp_dir tmp_dir_gw= TRIM (tmp_dir) // '_gw' // int_to_char(my_image_id) ext_restart=.FALSE. ext_recover=.FALSE. recover=.false. IF (recover) THEN CALL gw_readfile('init',ierr) IF (ierr /= 0 ) THEN recover=.FALSE. goto 1001 ENDIF tmp_dir=tmp_dir_gw CALL check_restart_recover(ext_recover, ext_restart) tmp_dir=tmp_dir_save IF (ldisp) lgamma = (current_iq==1) ! ! If there is a restart or a recover file gw.x has saved its own data-file ! and we read the initial information from that file ! IF ((ext_recover.OR.ext_restart).AND..NOT.lgamma) & tmp_dir=tmp_dir_gw u_from_file=.true. ENDIF 1001 continue ! HL !!ATTENZIONE!! This is where the files from the SCF step are read. ! QE description: ! read_file reads the variables defining the system ! in parallel execution, only root proc reads the file ! and then broadcast the values to all other procs ! distribute across pools k-points and related variables. ! nks is defined by divide et_impera. ! It also reads in wavefunctions in "distributed form" i.e. split over k-points... CALL mp_barrier( ) !!! RFHL Some bug... CALL read_file ( ) !!! tmp_dir=tmp_dir_save ! IF (modenum > 3*nat) CALL errore ('gwq_readin', ' Wrong modenum ', 2) IF (gamma_only) CALL errore('gwq_readin',& 'cannot start from pw.x data file using Gamma-point tricks',1) !HL ! IF (lda_plus_u) CALL errore('gwq_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 (okvan.and.(lraman.or.elop)) CALL errore('phq_readin',& ! 'The phonon code with US-PP and raman or elop not yet available',1) ! IF (noncolin.and.(lraman.or.elop.or.elph)) CALL errore('phq_readin', & ! 'lraman, elop, or e-ph and noncolin not programed',1) IF (nproc_image /= nproc_image_file .and. .not. twfcollect) & CALL errore('gwq_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('gwq_readin',& 'pw.x run with a different number of pools. Use wf_collect=.true.',1) ! IF (elph.and.nimage>1) CALL errore('phq_readin',& ! 'elph with image parallelization is not yet available',1) ! IF (two_fermi_energies.or.i_cons /= 0) & ! CALL errore('gwq_readin',& ! 'The phonon code with constrained magnetization is not yet available',1) IF (tqr) CALL errore('gwq_readin',& 'The phonon code with Q in real space not available',1) IF (start_irr < 0 ) CALL errore('gwq_readin', 'wrong start_irr',1) ! IF (start_q <= 0 ) CALL errore('gwq_readin', 'wrong start_q',1) ! ! ! If a band structure calculation needs to be done do not open a file ! for k point ! 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 ('gwq_readin', 'Wrong masses', it) ! ! convert masses to a.u. ! pmass(it) = amconv * amass(it) ENDDO lgamma_gamma=.FALSE. IF (.NOT.ldisp) THEN 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 ((nat_todo /= 0 .or. nrapp /= 0 ) .and. lgamma_gamma) CALL errore( & 'gwq_readin', 'gamma_gamma tricks with nat_todo or nrapp & & not available. Use nogg=.true.', 1) ! IF (lgamma) THEN nksq = nks ELSE nksq = nks / 2 ENDIF ENDIF !HL ! 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.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 ! HL lets comment this allocate part function ! allocate_part := dynamical allocation of arrays for the control of partial computation ! of the dynamical matrix ! CALL allocate_part ( nat ) ! HL IF ( nat_todo < 0 .OR. nat_todo > nat ) & CALL errore ('gwq_readin', 'nat_todo is wrong', 1) IF (nat_todo.NE.0) THEN IF (ionode) & READ (5, *, iostat = ios) (atomo (na), na = 1, & nat_todo) CALL mp_bcast(ios, ionode_id ) CALL errore ('gwq_readin', 'reading atoms', ABS (ios) ) CALL mp_bcast(atomo, ionode_id ) ENDIF IF (nrapp.LT.0.OR.nrapp.GT.3 * nat) CALL errore ('gwq_readin', & 'nrapp is wrong', 1) IF (nrapp.NE.0) THEN IF (ionode) & READ (5, *, iostat = ios) (list (na), na = 1, nrapp) CALL mp_bcast(ios, ionode_id ) CALL errore ('gwq_readin', 'reading list', ABS (ios) ) CALL mp_bcast(list, ionode_id ) ENDIF 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 gwq_readin