mirror of https://gitlab.com/QEF/q-e.git
914 lines
33 KiB
Fortran
914 lines
33 KiB
Fortran
!
|
|
! Copyright (C) 2001-2020 Quantum ESPRESSO 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 ions_base, ONLY : nat, ntyp => nsp
|
|
USE mp, ONLY : mp_bcast
|
|
USE mp_world, ONLY : world_comm
|
|
USE ions_base, ONLY : amass, atm
|
|
USE check_stop, ONLY : max_seconds
|
|
USE start_k, ONLY : reset_grid
|
|
USE klist, ONLY : xk, nks, nkstot, lgauss, two_fermi_energies, ltetra
|
|
USE control_flags, ONLY : gamma_only, tqr, restart, io_level, &
|
|
ts_vdw, ldftd3, lxdm, isolve
|
|
USE funct, ONLY : dft_is_meta, dft_is_hybrid
|
|
USE uspp, ONLY : okvan
|
|
USE fixed_occ, ONLY : tfixed_occ
|
|
USE lsda_mod, ONLY : lsda, nspin
|
|
USE fft_base, ONLY : dffts
|
|
USE spin_orb, ONLY : domag
|
|
USE cellmd, ONLY : lmovecell
|
|
USE run_info, ONLY : title
|
|
USE control_ph, ONLY : maxter, alpha_mix, lgamma_gamma, epsil, &
|
|
zue, zeu, xmldyn, newgrid, &
|
|
trans, reduce_io, tr2_ph, niter_ph, &
|
|
nmix_ph, ldisp, recover, lnoloc, start_irr, &
|
|
last_irr, start_q, last_q, current_iq, tmp_dir_ph, &
|
|
ext_recover, ext_restart, u_from_file, ldiag, &
|
|
search_sym, lqdir, electron_phonon, tmp_dir_phq, &
|
|
rec_code_read, qplot, only_init, only_wfc, &
|
|
low_directory_check, nk1, nk2, nk3, k1, k2, k3
|
|
USE save_ph, ONLY : tmp_dir_save, save_ph_input_variables
|
|
USE gamma_gamma, ONLY : asr
|
|
USE partial, ONLY : atomo, nat_todo, nat_todo_input
|
|
USE output, ONLY : fildyn, fildvscf, fildrho
|
|
USE disp, ONLY : nq1, nq2, nq3, x_q, wq, nqs, lgamma_iq
|
|
USE io_files, ONLY : tmp_dir, prefix, postfix, create_directory, &
|
|
check_tempdir, xmlpun_schema
|
|
USE noncollin_module, ONLY : i_cons, noncolin
|
|
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_pools, ONLY : npool
|
|
USE paw_variables, ONLY : okpaw
|
|
USE ramanm, ONLY : eth_rps, eth_ns, lraman, elop, dek
|
|
USE freq_ph, ONLY : fpol, fiu, nfs
|
|
USE cryst_ph, ONLY : magnetic_sym
|
|
USE ph_restart, ONLY : ph_readfile
|
|
USE el_phon, ONLY : elph,elph_mat,elph_simple,elph_epa,elph_nbnd_min, elph_nbnd_max, &
|
|
el_ph_sigma, el_ph_nsigma, el_ph_ngauss,auxdvscf
|
|
USE dfile_star, ONLY : drho_star, dvscf_star
|
|
|
|
USE qpoint, ONLY : nksq, xq
|
|
USE control_lr, ONLY : lgamma, lrpa
|
|
! YAMBO >
|
|
USE YAMBO, ONLY : elph_yambo,dvscf_yambo
|
|
! YAMBO <
|
|
USE elph_tetra_mod,ONLY : elph_tetra, lshift_q, in_alpha2f
|
|
USE ktetra, ONLY : tetra_type
|
|
USE ldaU, ONLY : lda_plus_u, U_projection, lda_plus_u_kind
|
|
USE ldaU_ph, ONLY : read_dns_bare, d2ns_type
|
|
USE dvscf_interpolate, ONLY : ldvscf_interpolate, do_long_range, &
|
|
do_charge_neutral, wpot_dir
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256), EXTERNAL :: trimcheck
|
|
!
|
|
INTEGER :: ios, ipol, iter, na, it, ierr, ierr1
|
|
! integer variable for I/O control
|
|
! counter on polarizations
|
|
! counter on iterations
|
|
! counter on atoms
|
|
! counter on types
|
|
REAL(DP), ALLOCATABLE :: amass_input(:)
|
|
! save masses read from input here
|
|
CHARACTER (LEN=256) :: outdir, filename
|
|
CHARACTER (LEN=8) :: verbosity
|
|
CHARACTER(LEN=80) :: card
|
|
CHARACTER(LEN=1), EXTERNAL :: capital
|
|
CHARACTER(LEN=6) :: int_to_char
|
|
INTEGER :: i
|
|
LOGICAL :: nogg
|
|
LOGICAL :: q2d, q_in_band_form
|
|
INTEGER, EXTERNAL :: atomic_number
|
|
REAL(DP), EXTERNAL :: atom_weight
|
|
LOGICAL, EXTERNAL :: imatches
|
|
LOGICAL, EXTERNAL :: has_xml
|
|
LOGICAL :: exst, parallelfs
|
|
REAL(DP), ALLOCATABLE :: xqaux(:,:)
|
|
INTEGER, ALLOCATABLE :: wqaux(:)
|
|
INTEGER :: nqaux, iq
|
|
CHARACTER(len=80) :: diagonalization='david'
|
|
!
|
|
NAMELIST / INPUTPH / tr2_ph, amass, alpha_mix, niter_ph, nmix_ph, &
|
|
nat_todo, verbosity, iverbosity, outdir, epsil, &
|
|
trans, zue, zeu, max_seconds, reduce_io, &
|
|
modenum, prefix, fildyn, fildvscf, fildrho, &
|
|
ldisp, nq1, nq2, nq3, &
|
|
eth_rps, eth_ns, lraman, elop, dek, recover, &
|
|
fpol, asr, lrpa, lnoloc, start_irr, last_irr, &
|
|
start_q, last_q, nogg, ldiag, search_sym, lqdir, &
|
|
nk1, nk2, nk3, k1, k2, k3, &
|
|
drho_star, dvscf_star, only_init, only_wfc, &
|
|
elph_nbnd_min, elph_nbnd_max, el_ph_ngauss, &
|
|
el_ph_nsigma, el_ph_sigma, electron_phonon, &
|
|
q_in_band_form, q2d, qplot, low_directory_check, &
|
|
lshift_q, read_dns_bare, d2ns_type, diagonalization, &
|
|
ldvscf_interpolate, do_long_range, do_charge_neutral, &
|
|
wpot_dir
|
|
|
|
! 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
|
|
! verbosity : verbosity control (iverbosity is obsolete)
|
|
! outdir : directory where input, output, temporary files reside
|
|
! epsil : if true calculate dielectric constant
|
|
! trans : if true calculate phonon
|
|
! electron-phonon : select the kind of electron-phonon calculation
|
|
! elph : if true calculate electron-phonon coefficients
|
|
! elph_mat : if true eph coefficients for wannier
|
|
! 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
|
|
! 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
|
|
! fildrho_dir : directory where fildrho files will be stored (default: outdir or ESPRESSO_FILDRHO_DIR variable)
|
|
! 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
|
|
! ldiag : if .true. force diagonalization of the dyn mat
|
|
! lqdir : if .true. each q writes in its own directory
|
|
! search_sym : if .true. analyze symmetry if possible
|
|
! nk1,nk2,nk3, k1,k2,k3 :
|
|
! when specified in input, the phonon run uses a different
|
|
! k-point mesh from that used for the charge density.
|
|
!
|
|
! dvscf_star%open : if .true. write in dvscf_star%dir the dvscf_q
|
|
! 'for all q' in the star of q with suffix dvscf_star%ext.
|
|
! The dvscf_q' is written in the basis dvscf_star%basis;
|
|
! if dvscf_star%pat is .true. also save a pattern file.
|
|
! dvscf_star%dir, dvscf_star%ext, dvscf_star%basis : see dvscf_star%open
|
|
! drho_star%open : like dvscf_star%open but for drho_q
|
|
! drho_star%dir, drho_star%ext, drho_star%basis : see drho_star%open
|
|
!
|
|
! elph_nbnd_min,
|
|
! elph_nbnd_max: if (elph_mat=.true.) it dumps the eph matrix element from elph_nbnd_min
|
|
! to elph_nbnd_max
|
|
! el_ph_ngauss,
|
|
! el_ph_nsigma,
|
|
! el_ph_sigma : if (elph_mat=.true.) it defines the kind and the val-ue of the
|
|
! smearing to be used in the eph coupling calculation.
|
|
! qplot, : if true a list of q points is given in input
|
|
! q_in_band_form: if true the input list of q points defines paths
|
|
! q2d, : if .true. the q list define a mesh in a square.
|
|
! low_directory_check : if .true. only the requested representations
|
|
! are searched on file
|
|
!
|
|
! read_dns_bare : If .true. the code tries to read three files in DFPT+U calculations:
|
|
! dnsorth, dnsbare, d2nsbare
|
|
! d2ns_type : DFPT+U - the 2nd bare derivative of occupation matrices ns
|
|
! (d2ns_bare matrix). Experimental! This is why it is not documented in Doc.
|
|
! d2ns_type='full': matrix calculated with no approximation.
|
|
! d2ns_type='fmmp': assume a m <=> m' symmetry.
|
|
! d2ns_type='diag': if okvan=.true. the matrix is calculated retaining only
|
|
! for <\beta_J|\phi_I> products where for J==I.
|
|
! d2ns_type='dmmp': same as 'diag', but also assuming a m <=> m'.
|
|
! diagonalization : diagonalization method used in the nscf calc
|
|
! ldvscf_interpolate: if .true., use Fourier interpolation of phonon potential
|
|
! do_long_range: if .true., add the long-range part of the potential to dvscf
|
|
! do_charge_neutral: if .true., impose the neutrality condition on Born effective charges
|
|
! wpot_dir: folder where w_pot binary files are located
|
|
!
|
|
! Note: meta_ionode is a single processor that reads the input
|
|
! (ionode is also a single processor but per image)
|
|
! Data read from input is subsequently broadcast to all processors
|
|
! from ionode_id (using the default communicator world_comm)
|
|
!
|
|
IF (meta_ionode) THEN
|
|
!
|
|
! ... Input from file ?
|
|
!
|
|
CALL input_from_file ( )
|
|
!
|
|
! ... Read the first line of the input file
|
|
!
|
|
READ( 5, '(A)', IOSTAT = ios ) title
|
|
!
|
|
ENDIF
|
|
!
|
|
CALL mp_bcast(ios, meta_ionode_id, world_comm )
|
|
CALL errore( 'phq_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 inputph namelist
|
|
!
|
|
IF( imatches("&inputph", 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('phq_readin', 'Title line missing from input.', abs(ios))
|
|
ENDIF
|
|
!
|
|
! ... 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
|
|
iverbosity = 1234567
|
|
verbosity = 'default'
|
|
trans = .TRUE.
|
|
lrpa = .FALSE.
|
|
lnoloc = .FALSE.
|
|
epsil = .FALSE.
|
|
zeu = .TRUE.
|
|
zue = .FALSE.
|
|
fpol = .FALSE.
|
|
electron_phonon=' '
|
|
elph_nbnd_min = 1
|
|
elph_nbnd_max = 0
|
|
el_ph_sigma = 0.02
|
|
el_ph_nsigma = 10
|
|
el_ph_ngauss = 1
|
|
lraman = .FALSE.
|
|
elop = .FALSE.
|
|
max_seconds = 1.E+7_DP
|
|
reduce_io = .FALSE.
|
|
CALL get_environment_variable( 'ESPRESSO_TMPDIR', outdir )
|
|
IF ( TRIM( outdir ) == ' ' ) outdir = './'
|
|
prefix = 'pwscf'
|
|
fildyn = 'matdyn'
|
|
fildrho = ' '
|
|
fildvscf = ' '
|
|
ldisp = .FALSE.
|
|
nq1 = 0
|
|
nq2 = 0
|
|
nq3 = 0
|
|
dek = 1.0d-3
|
|
nogg = .FALSE.
|
|
recover = .FALSE.
|
|
asr = .FALSE.
|
|
start_irr = 0
|
|
last_irr = -1000
|
|
start_q = 1
|
|
last_q =-1000
|
|
ldiag =.FALSE.
|
|
lqdir =.FALSE.
|
|
qplot =.FALSE.
|
|
q_in_band_form=.FALSE.
|
|
q2d = .FALSE.
|
|
only_init = .FALSE.
|
|
only_wfc = .FALSE.
|
|
low_directory_check=.FALSE.
|
|
search_sym =.TRUE.
|
|
nk1 = 0
|
|
nk2 = 0
|
|
nk3 = 0
|
|
k1 = 0
|
|
k2 = 0
|
|
k3 = 0
|
|
!
|
|
! dvscf_interpolate
|
|
ldvscf_interpolate = .FALSE.
|
|
do_charge_neutral = .FALSE.
|
|
do_long_range = .FALSE.
|
|
wpot_dir = ' '
|
|
!
|
|
drho_star%open = .FALSE.
|
|
drho_star%basis = 'modes'
|
|
drho_star%pat = .TRUE.
|
|
drho_star%ext = 'drho'
|
|
CALL get_environment_variable( 'ESPRESSO_FILDRHO_DIR', drho_star%dir)
|
|
IF ( TRIM( drho_star%dir ) == ' ' ) &
|
|
drho_star%dir = TRIM(outdir)//"/Rotated_DRHO/"
|
|
!
|
|
dvscf_star%open = .FALSE.
|
|
dvscf_star%basis = 'modes'
|
|
dvscf_star%pat = .FALSE.
|
|
dvscf_star%ext = 'dvscf'
|
|
CALL get_environment_variable( 'ESPRESSO_FILDVSCF_DIR', dvscf_star%dir)
|
|
IF ( TRIM( dvscf_star%dir ) == ' ' ) &
|
|
dvscf_star%dir = TRIM(outdir)//"/Rotated_DVSCF/"
|
|
!
|
|
lshift_q = .false.
|
|
read_dns_bare =.false.
|
|
d2ns_type = 'full'
|
|
!
|
|
! ... reading the namelist inputph
|
|
!
|
|
IF (meta_ionode) THEN
|
|
READ( 5, INPUTPH, ERR=30, IOSTAT = ios )
|
|
!
|
|
! ... iverbosity/verbosity hack
|
|
!
|
|
IF ( iverbosity == 1234567 ) THEN
|
|
SELECT CASE( trim( verbosity ) )
|
|
CASE( 'debug', 'high', 'medium' )
|
|
iverbosity = 1
|
|
CASE( 'low', 'default', 'minimal' )
|
|
iverbosity = 0
|
|
CASE DEFAULT
|
|
iverbosity = 0
|
|
END SELECT
|
|
ELSE
|
|
ios = 1234567
|
|
END IF
|
|
END IF
|
|
30 CONTINUE
|
|
CALL mp_bcast(ios, meta_ionode_id, world_comm )
|
|
IF ( ios == 1234567 ) THEN
|
|
CALL infomsg( 'phq_readin' , &
|
|
'iverbosity is obsolete, use "verbosity" instead' )
|
|
ELSE IF ( ABS(ios) /= 0 ) THEN
|
|
CALL errore( 'phq_readin', 'reading inputph namelist', ABS( ios ) )
|
|
END IF
|
|
! diagonalization option
|
|
SELECT CASE(TRIM(diagonalization))
|
|
CASE ('david','davidson')
|
|
isolve = 0
|
|
CASE ('cg')
|
|
isolve = 1
|
|
CASE DEFAULT
|
|
CALL errore('phq_readin','diagonalization '//trim(diagonalization)//' not implemented',1)
|
|
END SELECT
|
|
|
|
!
|
|
! ... broadcast all input variables
|
|
!
|
|
tmp_dir = trimcheck (outdir)
|
|
CALL bcast_ph_input ( )
|
|
CALL mp_bcast(nogg, meta_ionode_id, world_comm )
|
|
CALL mp_bcast(q2d, meta_ionode_id, world_comm )
|
|
CALL mp_bcast(q_in_band_form, meta_ionode_id, world_comm )
|
|
!
|
|
drho_star%dir=trimcheck(drho_star%dir)
|
|
dvscf_star%dir=trimcheck(dvscf_star%dir)
|
|
! filename for the star must always be automatically generated:
|
|
IF(drho_star%ext(1:5)/='auto:') drho_star%ext = 'auto:'//drho_star%ext
|
|
IF(dvscf_star%ext(1:5)/='auto:') dvscf_star%ext = 'auto:'//dvscf_star%ext
|
|
!
|
|
! ... Check all namelist variables
|
|
!
|
|
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.0.1D0) CALL errore ('phq_readin', ' Wrong max_seconds', 1)
|
|
|
|
IF (only_init.AND.only_wfc) CALL errore('phq_readin', &
|
|
'only_init or only_wfc can be .true.', 1)
|
|
|
|
IF (modenum < 0) CALL errore ('phq_readin', ' Wrong modenum ', 1)
|
|
IF (dek <= 0.d0) CALL errore ( 'phq_readin', ' Wrong dek ', 1)
|
|
!
|
|
!
|
|
elph_tetra = 0
|
|
SELECT CASE( trim( electron_phonon ) )
|
|
CASE( 'simple' )
|
|
elph=.true.
|
|
elph_mat=.false.
|
|
elph_simple=.true.
|
|
elph_epa=.false.
|
|
CASE( 'epa' )
|
|
elph=.true.
|
|
elph_mat=.false.
|
|
elph_simple=.false.
|
|
elph_epa=.true.
|
|
CASE( 'Wannier' )
|
|
elph=.true.
|
|
elph_mat=.true.
|
|
elph_simple=.false.
|
|
elph_epa=.false.
|
|
auxdvscf=trim(fildvscf)
|
|
CASE( 'interpolated' )
|
|
elph=.true.
|
|
elph_mat=.false.
|
|
elph_simple=.false.
|
|
elph_epa=.false.
|
|
! YAMBO >
|
|
CASE( 'yambo' )
|
|
elph=.true.
|
|
elph_mat=.false.
|
|
elph_simple=.false.
|
|
elph_epa=.false.
|
|
elph_yambo=.true.
|
|
nogg=.true.
|
|
auxdvscf=trim(fildvscf)
|
|
CASE( 'dvscf' )
|
|
elph=.false.
|
|
elph_mat=.false.
|
|
elph_simple=.false.
|
|
elph_epa=.false.
|
|
elph_yambo=.false.
|
|
dvscf_yambo=.true.
|
|
nogg=.true.
|
|
auxdvscf=trim(fildvscf)
|
|
! YAMBO <
|
|
CASE( 'lambda_tetra' )
|
|
elph=.true.
|
|
elph_mat=.false.
|
|
elph_simple=.false.
|
|
trans = .false.
|
|
elph_tetra = 1
|
|
CASE( 'gamma_tetra' )
|
|
elph=.true.
|
|
elph_mat=.false.
|
|
elph_simple=.false.
|
|
trans = .false.
|
|
elph_tetra = 2
|
|
CASE( 'scdft_input' )
|
|
elph=.true.
|
|
elph_mat=.false.
|
|
elph_simple=.false.
|
|
trans = .false.
|
|
elph_tetra = 3
|
|
CASE DEFAULT
|
|
elph=.false.
|
|
elph_mat=.false.
|
|
elph_simple=.false.
|
|
elph_epa=.false.
|
|
END SELECT
|
|
|
|
! YAMBO >
|
|
IF (.not.elph_yambo.and..not.dvscf_yambo) then
|
|
! YAMBO <
|
|
IF (qplot.AND..NOT.ldisp) CALL errore('phq_readin','qplot requires ldisp=.true.',1)
|
|
!
|
|
ENDIF
|
|
|
|
IF (ldisp.AND.only_init.AND.(.NOT.lqdir)) &
|
|
CALL errore('phq_readin', &
|
|
'only_init=.TRUE. requires lqdir=.TRUE. or data are lost',1)
|
|
|
|
epsil = epsil .OR. lraman .OR. elop
|
|
|
|
IF (modenum /= 0) search_sym=.FALSE.
|
|
|
|
IF (elph_mat) THEN
|
|
trans=.false.
|
|
ELSEIF (.NOT. elph) THEN
|
|
trans = trans .OR. ldisp
|
|
ENDIF
|
|
!
|
|
! Set default value for fildrho and fildvscf if they are required
|
|
IF ( (lraman.OR.elop.OR.drho_star%open) .AND. fildrho == ' ') fildrho = 'drho'
|
|
IF ( (elph_mat.OR.dvscf_star%open) .AND. fildvscf == ' ') fildvscf = 'dvscf'
|
|
!
|
|
! 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
|
|
!
|
|
! reads the q point (just if ldisp = .false.)
|
|
!
|
|
IF (meta_ionode) THEN
|
|
ios = 0
|
|
IF (qplot) THEN
|
|
READ (5, *, iostat = ios) nqaux
|
|
ELSE
|
|
IF (.NOT. ldisp) READ (5, *, iostat = ios) (xq (ipol), ipol = 1, 3)
|
|
ENDIF
|
|
END IF
|
|
CALL mp_bcast(ios, meta_ionode_id, world_comm )
|
|
CALL errore ('phq_readin', 'reading xq', ABS (ios) )
|
|
IF (qplot) THEN
|
|
CALL mp_bcast(nqaux, meta_ionode_id, world_comm )
|
|
ALLOCATE(xqaux(3,nqaux))
|
|
ALLOCATE(wqaux(nqaux))
|
|
IF (meta_ionode) THEN
|
|
DO iq=1, nqaux
|
|
READ (5, *, iostat = ios) (xqaux (ipol,iq), ipol = 1, 3), wqaux(iq)
|
|
ENDDO
|
|
ENDIF
|
|
CALL mp_bcast(ios, meta_ionode_id, world_comm )
|
|
CALL errore ('phq_readin', 'reading xq', ABS (ios) )
|
|
CALL mp_bcast(xqaux, meta_ionode_id, world_comm )
|
|
CALL mp_bcast(wqaux, meta_ionode_id, world_comm )
|
|
ELSE
|
|
CALL mp_bcast(xq, meta_ionode_id, world_comm )
|
|
ENDIF
|
|
|
|
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.or.lraman.or.elop) .AND..NOT.lgamma) &
|
|
CALL errore ('phq_readin', 'gamma is needed for elec.field', 1)
|
|
ENDIF
|
|
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
|
|
!
|
|
! dvscf_interpolate
|
|
!
|
|
IF (ldvscf_interpolate) THEN
|
|
!
|
|
IF (wpot_dir == ' ') wpot_dir = TRIM(outdir) // "/w_pot/"
|
|
!
|
|
IF (do_charge_neutral .AND. (.NOT. do_long_range)) THEN
|
|
WRITE(stdout, '(5x,a)') 'charge neutrality for dvscf_interpolate is &
|
|
& meaningful only if do_long_range is true.'
|
|
WRITE(stdout, '(5x,a)') 'Set do_charge_neutral = .false.'
|
|
do_charge_neutral = .FALSE.
|
|
ENDIF
|
|
!
|
|
ENDIF
|
|
!
|
|
IF (trans .AND. ldvscf_interpolate) CALL errore ('phq_readin', &
|
|
'ldvscf_interpolate should be used only when trans = .false.', 1)
|
|
IF (domag .AND. ldvscf_interpolate) CALL errore ('phq_readin', &
|
|
'ldvscf_interpolate and magnetism not implemented', 1)
|
|
IF (okpaw .AND. ldvscf_interpolate) CALL errore ('phq_readin', &
|
|
'PAW and ldvscf_interpolate not tested.', 1)
|
|
!
|
|
! reads the frequencies ( just if fpol = .true. )
|
|
!
|
|
IF ( fpol ) THEN
|
|
IF ( .NOT. epsil) CALL errore ('phq_readin', &
|
|
'fpol=.TRUE. needs epsil=.TRUE.', 1 )
|
|
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 ('phq_readin', 'reading number of FREQUENCIES', ABS(ios) )
|
|
CALL mp_bcast(nfs, meta_ionode_id, world_comm )
|
|
if (nfs < 1) call errore('phq_readin','Too few frequencies',1)
|
|
ALLOCATE(fiu(nfs))
|
|
IF (meta_ionode) THEN
|
|
IF ( TRIM(card) == 'FREQUENCIES' .OR. &
|
|
TRIM(card) == 'frequencies' .OR. &
|
|
TRIM(card) == 'Frequencies' ) THEN
|
|
DO i = 1, nfs
|
|
READ (5, *, iostat = ios) fiu(i)
|
|
END DO
|
|
END IF
|
|
END IF
|
|
CALL mp_bcast(ios, meta_ionode_id, world_comm )
|
|
CALL errore ('phq_readin', 'reading FREQUENCIES card', ABS(ios) )
|
|
CALL mp_bcast(fiu, meta_ionode_id, world_comm )
|
|
ELSE
|
|
nfs=1
|
|
ALLOCATE(fiu(1))
|
|
fiu=0.0_DP
|
|
END IF
|
|
!
|
|
!
|
|
! Here we finished the reading of the input file.
|
|
! Now allocate space for pwscf variables, read and check them.
|
|
!
|
|
! amass will be read again from file:
|
|
! save its content in auxiliary variables
|
|
!
|
|
ALLOCATE ( amass_input( SIZE(amass) ) )
|
|
amass_input(:)= amass(:)
|
|
!
|
|
tmp_dir_save=tmp_dir
|
|
tmp_dir_ph= trimcheck( TRIM (tmp_dir) // '_ph' // int_to_char(my_image_id) )
|
|
CALL check_tempdir ( tmp_dir_ph, exst, parallelfs )
|
|
tmp_dir_phq=tmp_dir_ph
|
|
|
|
ext_restart=.FALSE.
|
|
ext_recover=.FALSE.
|
|
rec_code_read=-1000
|
|
IF (recover) THEN
|
|
!
|
|
! With a recover run we read here the mesh of q points, the current iq,
|
|
! and the current frequency
|
|
!
|
|
CALL ph_readfile('init', 0, 0, ierr)
|
|
CALL ph_readfile('status_ph', 0, 0, ierr1)
|
|
!
|
|
! If some error occured here, we cannot recover the run
|
|
!
|
|
IF (ierr /= 0 .OR. ierr1 /= 0 ) THEN
|
|
write(stdout,'(5x,"Run is not recoverable starting from scratch")')
|
|
recover=.FALSE.
|
|
goto 1001
|
|
ENDIF
|
|
!
|
|
! We check if the bands and the information on the pw run are in the directory
|
|
! written by the phonon code for the current q point. If the file exists
|
|
! we read from there, otherwise use the information in tmp_dir.
|
|
!
|
|
IF (lqdir) THEN
|
|
tmp_dir_phq= trimcheck ( TRIM(tmp_dir_ph) // TRIM(prefix) // &
|
|
& '.q_' // int_to_char(current_iq) )
|
|
CALL check_restart_recover(ext_recover, ext_restart)
|
|
IF (.NOT.ext_recover.AND..NOT.ext_restart) tmp_dir_phq=tmp_dir_ph
|
|
ENDIF
|
|
!
|
|
filename=TRIM(tmp_dir_phq)//TRIM(prefix)//postfix//xmlpun_schema
|
|
IF (ionode) inquire (file =TRIM(filename), exist = exst)
|
|
!
|
|
CALL mp_bcast( exst, ionode_id, intra_image_comm )
|
|
!
|
|
! If this file exist we use it to recover the pw.x informations
|
|
!
|
|
IF (exst) tmp_dir=tmp_dir_phq
|
|
u_from_file=.true.
|
|
ENDIF
|
|
1001 CONTINUE
|
|
|
|
IF (qplot.AND..NOT.recover) THEN
|
|
IF (q2d) THEN
|
|
nqs=wqaux(2)*wqaux(3)
|
|
ALLOCATE(x_q(3,nqs))
|
|
ALLOCATE(wq(nqs))
|
|
CALL generate_k_in_plane(nqaux, xqaux, wqaux, x_q, wq, nqs)
|
|
ELSEIF (q_in_band_form) THEN
|
|
nqs=SUM(wqaux(1:nqaux-1))+1
|
|
DO i=1,nqaux-1
|
|
IF (wqaux(i)==0) nqs=nqs+1
|
|
ENDDO
|
|
ALLOCATE(x_q(3,nqs))
|
|
ALLOCATE(wq(nqs))
|
|
CALL generate_k_along_lines(nqaux, xqaux, wqaux, x_q, wq, nqs)
|
|
ELSE
|
|
nqs=nqaux
|
|
ALLOCATE(x_q(3,nqs))
|
|
ALLOCATE(wq(nqs))
|
|
wq(:)=wqaux(:)
|
|
x_q(:,1:nqs)=xqaux(:,1:nqs)
|
|
ENDIF
|
|
DEALLOCATE(xqaux)
|
|
DEALLOCATE(wqaux)
|
|
ALLOCATE(lgamma_iq(nqs))
|
|
DO iq=1, nqs
|
|
lgamma_iq(iq)= ( ABS(x_q(1,iq)) .LT. 1.0e-10_dp ) .AND. &
|
|
( ABS(x_q(2,iq)) .LT. 1.0e-10_dp ) .AND. &
|
|
( ABS(x_q(3,iq)) .LT. 1.0e-10_dp )
|
|
ENDDO
|
|
WRITE(stdout, '(//5x,"Dynamical matrices for q-points given in input")')
|
|
WRITE(stdout, '(5x,"(",i4,"q-points):")') nqs
|
|
WRITE(stdout, '(5x," N xq(1) xq(2) xq(3) " )')
|
|
DO iq = 1, nqs
|
|
WRITE(stdout, '(5x,i3, 3f14.9)') iq, x_q(1,iq), x_q(2,iq), x_q(3,iq)
|
|
END DO
|
|
ENDIF
|
|
!
|
|
! DFPT+U: the occupation matrix ns is read via read_file
|
|
!
|
|
CALL read_file ( )
|
|
|
|
magnetic_sym=noncolin .AND. domag
|
|
!
|
|
! init_start_grid returns .true. if a new k-point grid is set from values
|
|
! read from input (this happens if nk1*nk2*nk3 > 0; otherwise reset_grid
|
|
! returns .false., leaves the current values, read in read_file, unchanged)
|
|
!
|
|
newgrid = reset_grid (nk1, nk2, nk3, k1, k2, k3)
|
|
!
|
|
tmp_dir=tmp_dir_save
|
|
!
|
|
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) THEN
|
|
!
|
|
WRITE(stdout,'(/5x,a)') "Phonon calculation with DFPT+U; please cite"
|
|
WRITE(stdout,'(5x,a)') "A. Floris et al., Phys. Rev. B 84, 161102(R) (2011)"
|
|
WRITE(stdout,'(5x,a)') "A. Floris et al., Phys. Rev. B 101, 064305 (2020)"
|
|
WRITE(stdout,'(5x,a)') "in publications or presentations arising from this work."
|
|
!
|
|
IF (U_projection.NE."atomic") CALL errore("phq_readin", &
|
|
" The phonon code for this U_projection_type is not implemented",1)
|
|
IF (lda_plus_u_kind.NE.0) CALL errore("phq_readin", &
|
|
" The phonon code for this lda_plus_u_kind is not implemented",1)
|
|
IF (elph) CALL errore("phq_readin", &
|
|
" Electron-phonon with Hubbard U is not supported",1)
|
|
IF (lraman) CALL errore("phq_readin", &
|
|
" The phonon code with Raman and Hubbard U is not implemented",1)
|
|
!
|
|
ENDIF
|
|
|
|
IF (ts_vdw) CALL errore('phq_readin',&
|
|
'The phonon code with TS-VdW is not yet available',1)
|
|
|
|
IF (ldftd3) CALL errore('phq_readin',&
|
|
'The phonon code with Grimme''s DFT-D3 is not yet available',1)
|
|
|
|
IF ( dft_is_meta() ) CALL errore('phq_readin',&
|
|
'The phonon code with meta-GGA functionals is not yet available',1)
|
|
|
|
IF ( dft_is_hybrid() ) CALL errore('phq_readin',&
|
|
'The phonon code with hybrid functionals is not yet available',1)
|
|
|
|
IF (okpaw.and.(lraman.or.elop)) CALL errore('phq_readin',&
|
|
'The phonon code with paw and raman or elop is not yet available',1)
|
|
|
|
IF (magnetic_sym) THEN
|
|
|
|
WRITE(stdout,'(/5x,a)') "Phonon calculation in the non-collinear magnetic case;"
|
|
WRITE(stdout,'(5x,a)') "please cite A. Urru and A. Dal Corso, Phys. Rev. B 100,"
|
|
WRITE(stdout,'(5x,a)') "045115 (2019) for the theoretical background."
|
|
|
|
IF (epsil) CALL errore('phq_readin',&
|
|
'The calculation of Born effective charges in the non collinear &
|
|
magnetic case does not work yet and is temporarily disabled',1)
|
|
|
|
IF (okpaw) CALL errore('phq_readin',&
|
|
'The phonon code with paw and domag is not available yet',1)
|
|
ENDIF
|
|
|
|
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)) CALL errore('phq_readin', &
|
|
'lraman, elop, and noncolin not programed',1)
|
|
|
|
IF (lmovecell) CALL errore('phq_readin', &
|
|
'The phonon code is not working after vc-relax',1)
|
|
|
|
IF (reduce_io) io_level=1
|
|
|
|
if(elph_mat.and.fildvscf.eq.' ') call errore('phq_readin',&
|
|
'el-ph with wannier requires fildvscf',1)
|
|
|
|
IF(elph_mat.and.npool.ne.1) call errore('phq_readin',&
|
|
'el-ph with wannier : pools not implemented',1)
|
|
|
|
IF(elph.and.nimage>1) call errore('phq_readin',&
|
|
'el-ph with images not implemented',1)
|
|
|
|
IF( fildvscf /= ' ' .and. nimage > 1 ) call errore('phq_readin',&
|
|
'saving dvscf to file images not implemented',1)
|
|
|
|
IF (elph.OR.fildvscf /= ' ') lqdir=.TRUE.
|
|
|
|
IF(dvscf_star%open.and.nimage>1) CALL errore('phq_readin',&
|
|
'dvscf_star with image parallelization is not yet available',1)
|
|
IF(drho_star%open.and.nimage>1) CALL errore('phq_readin',&
|
|
'drho_star with image parallelization is not yet available',1)
|
|
|
|
IF (lda_plus_u .AND. read_dns_bare .AND. ldisp) lqdir=.TRUE.
|
|
|
|
IF (.NOT.ldisp) lqdir=.FALSE.
|
|
|
|
IF (i_cons /= 0) &
|
|
CALL errore('phq_readin',&
|
|
'The phonon code with constrained magnetization is not yet available',1)
|
|
|
|
IF (two_fermi_energies .AND. (ltetra .OR. lgauss)) &
|
|
CALL errore('phq_readin',&
|
|
'The phonon code with two fermi energies is not available for metals',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)
|
|
!
|
|
! the dynamical matrix is written in xml format if fildyn ends in
|
|
! .xml or in the noncollinear case.
|
|
!
|
|
xmldyn=has_xml(fildyn)
|
|
!IF (noncolin) xmldyn=.TRUE.
|
|
!
|
|
! If a band structure calculation needs to be done do not open a file
|
|
! for k point
|
|
!
|
|
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)
|
|
ENDDO
|
|
DEALLOCATE (amass_input)
|
|
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) .and. lgamma_gamma) CALL errore( &
|
|
'phq_readin', 'gamma_gamma tricks with nat_todo &
|
|
& not available. Use nogg=.true.', 1)
|
|
!
|
|
IF (nimage > 1 .AND. lgamma_gamma) CALL errore( &
|
|
'phq_readin','gamma_gamma tricks with images not implemented',1)
|
|
IF (lgamma) THEN
|
|
nksq = nks
|
|
ELSE
|
|
nksq = nks / 2
|
|
ENDIF
|
|
ENDIF
|
|
IF (lgamma_gamma.AND.ldiag) CALL errore('phq_readin','incompatible flags',1)
|
|
IF (lgamma_gamma.AND.elph ) CALL errore('phq_readin','lgamma_gamma and electron-phonon are incompatible',1)
|
|
!
|
|
IF (tfixed_occ) &
|
|
CALL errore('phq_readin','phonon with arbitrary occupations not tested',1)
|
|
!
|
|
!YAMBO >
|
|
IF (elph.AND..NOT.(lgauss .or. ltetra).and..NOT.elph_yambo) &
|
|
CALL errore ('phq_readin', 'Electron-phonon only for metals', 1)
|
|
!YAMBO <
|
|
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 ( nat )
|
|
!
|
|
IF ( nat_todo < 0 .OR. nat_todo > nat ) &
|
|
CALL errore ('phq_readin', 'nat_todo is wrong', 1)
|
|
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 ('phq_readin', 'reading atoms', ABS (ios) )
|
|
CALL mp_bcast(atomo, meta_ionode_id, world_comm )
|
|
ENDIF
|
|
nat_todo_input=nat_todo
|
|
|
|
IF (epsil.AND.(lgauss .OR. ltetra)) &
|
|
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)
|
|
nat_todo = 0
|
|
ENDIF
|
|
!
|
|
! Tetrahedron method for DFPT and El-Ph
|
|
!
|
|
IF(ltetra .AND. tetra_type == 0) &
|
|
& CALL errore ('phq_readin', 'DFPT with the Blochl correction is not implemented', 1)
|
|
!
|
|
IF(.NOT. ltetra .AND. elph_tetra /= 0) &
|
|
& CALL errore ('phq_readin', '"electron_phonon" and "occupation" are inconsistent.', 1)
|
|
!
|
|
IF (modenum > 0 .OR. lraman ) lgamma_gamma=.FALSE.
|
|
IF (.NOT.lgamma_gamma) asr=.FALSE.
|
|
!
|
|
IF ((ldisp.AND..NOT.qplot) .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)
|
|
|
|
CALL save_ph_input_variables()
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE phq_readin
|