!----------------------------------------------------------------------- ! Copyright (C) 2010-2015 Henry Lambert, Feliciano Giustino ! 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 . !----------------------------------------------------------------------- ! 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 : RYTOEV USE ions_base, ONLY : nat, ntyp => nsp USE io_global, ONLY : ionode_id USE input_parameters, ONLY : max_seconds, nk1, nk2, nk3, k1, k2, k3 USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE start_k, ONLY : reset_grid, nks_start USE input_parameters, ONLY : max_seconds USE ions_base, ONLY : amass, 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 run_info, ONLY : title USE control_gw, ONLY : maxter, alpha_mix, lgamma, lgamma_gamma, epsil, & 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, tmp_dir_coul, & 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, maxter_coul, 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, newgrid,& high_io, freq_gl, prec_direct, prec_shift, just_corr,& double_grid USE save_gw, ONLY : tmp_dir_save 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,& w_of_k_start, w_of_k_stop USE io_files, ONLY : outdir, tmp_dir, prefix USE noncollin_module, ONLY : i_cons, noncolin USE ldaU, ONLY : lda_plus_u USE control_flags, ONLY : iverbosity, modenum USE io_global, ONLY : meta_ionode, meta_ionode_id, ionode, ionode_id, stdout USE mp_images, ONLY : nimage, my_image_id, intra_image_comm, & me_image, nproc_image USE mp_global, ONLY : nproc_pool_file, & nproc_bgrp_file, nproc_image_file USE mp_pools, ONLY : nproc_pool, npool USE mp_bands, ONLY : nproc_bgrp, ntask_groups USE control_flags, ONLY : twfcollect USE paw_variables, ONLY : okpaw USE freq_gw, ONLY : fpol, fiu, nfs, nfsmax, wsigmamin, wsigmamax, deltaw, wcoulmax, plasmon,& greenzero, nwcoul, wsig_wind_min, wsig_wind_max, deltaws USE gwsigma, ONLY : nbnd_sig, ecutsex, ecutsco, ecutprec, corr_conv, exch_conv USE gwsymm, ONLY : use_symm ! ! IMPLICIT NONE ! CHARACTER(LEN=256), EXTERNAL :: trimcheck ! 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=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 LOGICAL :: exst, parallelfs REAL(DP) :: ar, ai ! NAMELIST / INPUTGW / tr2_gw, amass, alpha_mix, niter_gw, nmix_gw, & nat_todo, iverbosity, outdir, epsil, & nrapp, max_seconds, reduce_io, & modenum, prefix, fildyn, fildvscf, fildrho, & ldisp, nq1, nq2, nq3, iq1, iq2, iq3, & recover, fpol, lrpa, lnoloc, start_irr, last_irr, & start_q, last_q, nogg, modielec, nbnd_sig, eta, kpoints,& ecutsco, ecutsex, corr_conv, exch_conv, ecutprec, 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, maxter_coul, w_of_q_start, w_of_k_start, w_of_k_stop, godbyneeds,& padecont, cohsex, 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, nk1, nk2, nk3, high_io,& freq_gl, prec_direct, tmp_dir, prec_shift, just_corr,& nwcoul, double_grid, wsig_wind_min, wsig_wind_max, deltaws ! 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 ! max_seconds : maximum cputime for this run ! reduce_io : reduce I/O to the strict minimum ! prefix : the prefix of files produced by pwscf ! 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) ! recover : recover=.true. to restart from an interrupted run ! start_irr : does the irred. representation from start_irr to last_irr ! last_irr : ! nogg : if .true. lgamma_gamma tricks are not used IF (meta_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, meta_ionode_id, world_comm ) CALL errore( 'gwq_readin', 'reading title ', ABS( ios ) ) CALL mp_bcast(title, meta_ionode_id, world_comm ) ! ! 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' IF (meta_ionode) REWIND(5, iostat=ios) CALL mp_bcast(ios, meta_ionode_id, world_comm ) 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 !for bulk systems alpha_mix = 0.7 is standard !for slab systems more rapid convergence can !be obtained with alpha_mix = 0.3. alpha_mix(1) = 0.7D0 niter_gw = maxter nmix_gw = 4 nat_todo = 0 modenum = 0 nrapp = 0 iverbosity = 0 lnoloc = .FALSE. epsil = .FALSE. fpol = .FALSE. max_seconds = 1.E+7_DP reduce_io = .FALSE. prec_direct = .FALSE. prec_shift = .FALSE. IF ( TRIM(outdir) == './') THEN CALL get_environment_variable( 'ESPRESSO_TMPDIR', outdir ) IF ( TRIM( outdir ) == ' ' ) outdir = './' ENDIF prefix = 'pwscf' fildyn = 'matdyn' fildrho = ' ' fildvscf = ' ' nq1 = 0 nq2 = 0 nq3 = 0 iq1 = 0 iq2 = 0 iq3 = 0 nogg = .FALSE. recover = .FALSE. start_irr = 0 last_irr =-1000 start_q = 1 last_q =-1000 ldisp =.FALSE. lrpa =.FALSE. maxter_coul = 120 maxter_green = 220 w_green_start = 1 do_serial = .FALSE. coul_multishift = .FALSE. trunc_2d = .FALSE. do_epsil = .FALSE. do_diag_g = .FALSE. do_diag_w = .FALSE. do_imag = .FALSE. do_pade_coul = .FALSE. double_grid = .TRUE. high_io = .TRUE. freq_gl = .TRUE. !Sigma cutoff, correlation cutoff, exchange cutoff plasmon = 17.0d0 greenzero = 0.0d0 !this is in case we want to define different cutoffs for !W and G. G cannot exceed sigma. ecutsco = 5.0 ecutsex = 5.0 corr_conv = 0.0 ecutprec = 15.0 nbnd_sig = 8 nwcoul = 35 !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 = 0.0d0 wsigmamax = 20.0d0 deltaw = 2.0d0 wcoulmax = 80.0d0 wsig_wind_min = -50.0 wsig_wind_max = 30.0 deltaws = 0.1 !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_of_k_start = 1 w_of_k_stop = 1 w_green_start = 1 ! ... reading the namelist inputgw just_corr = .FALSE. IF (meta_ionode) READ( 5, INPUTGW, ERR=30, IOSTAT = ios ) ! if corr_conv not set in input file default to the full ! correlation cutoff. if(corr_conv.eq.0) corr_conv = ecutsco !HL TEST PARA FINE 30 CALL mp_bcast(ios, meta_ionode_id, world_comm ) CALL errore( 'gwq_readin', 'reading inputgw namelist', ABS( ios ) ) IF (meta_ionode) tmp_dir = trimcheck (outdir) CALL bcast_gw_input ( ) CALL mp_bcast(nogg, meta_ionode_id, world_comm ) ! ! ... 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) 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 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 (meta_ionode) THEN ios = 0 IF (.NOT. ldisp) & READ (5, *, iostat = ios) (xq (ipol), ipol = 1, 3) END IF CALL mp_bcast(ios, meta_ionode_id, world_comm ) CALL errore ('gwq_readin', 'reading xq', ABS (ios) ) CALL mp_bcast(xq, meta_ionode_id, world_comm ) ! 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 (meta_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, meta_ionode_id, world_comm ) CALL errore ('gwq_readin', 'reading number of FREQUENCIES', ABS(ios) ) CALL mp_bcast(nfs, meta_ionode_id, world_comm ) !No adaptive grid for real freq calc (YET) if(.not.do_imag) freq_gl=.false. CALL mp_bcast(freq_gl,meta_ionode_id, world_comm) if (nfs > nfsmax) call errore('gwq_readin','Too many frequencies',1) if (nfs < 1) call errore('gwq_readin','Too few frequencies',1) IF (meta_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, meta_ionode_id, world_comm) CALL errore ('gwq_readin', 'reading FREQUENCIES card', ABS(ios) ) CALL mp_bcast(fiu, meta_ionode_id, world_comm ) ELSE nfs=0 !fiu=0.0_DP fiu=DCMPLX(0.0d0, 0.d0) CALL mp_bcast(fiu, meta_ionode_id, world_comm ) END IF IF (kpoints) then num_k_pts = 0 IF (meta_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, meta_ionode_id, world_comm ) CALL errore ('pwq_readin', 'reading number of kpoints', ABS(ios) ) CALL mp_bcast(num_k_pts, meta_ionode_id, world_comm ) if (num_k_pts > 2000) call errore('phq_readin','Too many k-points',1) if (num_k_pts < 1) call errore('phq_readin','Too few kpoints',1) IF (meta_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, meta_ionode_id, world_comm) CALL errore ('gwq_readin', 'reading KPOINTS card', ABS(ios) ) CALL mp_bcast(xk_kpoints, meta_ionode_id, world_comm) ELSE num_k_pts = 1 ENDIF if (w_of_k_stop.eq.1) then w_of_k_stop = num_k_pts 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'//trim(int_to_char(my_image_id))//'/' tmp_dir_coul= TRIM (tmp_dir) //'_gw0'//'/' CALL check_tempdir ( tmp_dir_gw, exst, parallelfs ) ext_restart=.FALSE. ext_recover=.FALSE. recover=.false. 1001 continue CALL read_file ( ) newgrid = reset_grid (nk1, nk2, nk3, k1, k2, k3) tmp_dir=tmp_dir_save 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 a band structure calculation needs to be done do not open a file ! for k point ! lkpoint_dir=.FALSE. restart = recover ! 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 IF (nat_todo.NE.0) THEN IF (meta_ionode) & READ (5, *, iostat = ios) (atomo (na), na = 1, & nat_todo) CALL mp_bcast(ios, meta_ionode_id, world_comm ) CALL errore ('gwq_readin', 'reading atoms', ABS (ios) ) CALL mp_bcast(atomo, meta_ionode_id, world_comm ) ENDIF IF (nrapp.LT.0.OR.nrapp.GT.3 * nat) CALL errore ('gwq_readin', & 'nrapp is wrong', 1) IF (nrapp.NE.0) THEN IF (meta_ionode) & READ (5, *, iostat = ios) (list (na), na = 1, nrapp) CALL mp_bcast(ios, meta_ionode_id, world_comm ) CALL errore ('gwq_readin', 'reading list', ABS (ios) ) CALL mp_bcast(list, meta_ionode_id, world_comm ) ENDIF 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