!
! 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, &
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_green, do_sigma_matel
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
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
USE gw_restart, ONLY : gw_readfile
USE gwsigma, ONLY : ecutsig, nbnd_sig, ecutsex, ecutsco
!
!
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
!
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
! 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
!
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-9
amass(:) = 0.D0
alpha_mix(:) = 0.D0
alpha_mix(1) = 0.7D0
niter_gw = maxter
nmix_gw = 4
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.
!Sigma cutoff, correlation cutoff, exchange cutoff
ecutsig = 2.5
ecutsco = 2.5
!ecutsig = 1.1
!ecutsco = 1.1
ecutsex = 5.0
nbnd_sig = 8
modielec = .FALSE.
!imaginary component added to linear system should be in Rydberg
eta = 0.6/RYTOEV
kpoints = .FALSE.
do_coulomb = .FALSE.
do_sigma_c = .FALSE.
do_sigma_exx = .FALSE.
do_green = .FALSE.
do_sigma_matel = .FALSE.
! ... reading the namelist inputgw
IF (ionode) READ( 5, INPUTGW, IOSTAT = ios )
!HL TEST PARA FINE
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 )
!HL FINE
!
! ... Check all namelist variables
!
IF (tr2_gw <= 0.D0) CALL errore (' gwq_readin', ' Wrong tr2_gw ', 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
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 )
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) fiu(i)
fiu(i) = fiu(i) / RYTOEV
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 )
ELSE
nfs=0
fiu=0.0_DP
END IF
! 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 ('gwq_readin', 'reading number of kpoints', ABS(ios) )
CALL mp_bcast(num_k_pts, ionode_id )
if (num_k_pts > 10) call errore('gwq_readin','Too many k-points',1)
if (num_k_pts < 1) call errore('gwq_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
!DO i = 1, 2
!HL Need to convert frequencies from electron volts into Rydbergs
READ (5, *, iostat = ios) xk_kpoints(1,i), xk_kpoints(2,i), xk_kpoints(3,i)
!write(6,'(3f11.7)') xk_kpoints(:,i)
END DO
END IF
END IF
CALL mp_bcast(ios, ionode_id)
CALL errore ('gwq_readin', 'reading FREQUENCIES 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.
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 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
!HL Commmenting various epsil/lgaus stuff.
! IF (epsil.AND.lgauss) &
! CALL errore ('phq_readin', 'no elec. field with metals', 1)
!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 (modenum > 0 .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 gwq_readin