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Updated for keeping pace with QE

This commit is contained in:
Your Name 2020-07-23 10:32:30 +02:00
parent 22d666d69f
commit 5ed1efc670
1 changed files with 487 additions and 137 deletions
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624
GWW/head/phq_readin.f90
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@ -1,13 +1,11 @@
!
! Copyright (C) 2001-2016 Quantum ESPRESSO group
! 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()
!----------------------------------------------------------------------------
@ -20,62 +18,74 @@ SUBROUTINE phq_readin()
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ntyp => nsp
USE io_global, ONLY : ionode_id
USE mp, ONLY : mp_bcast,mp_barrier
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, nk1, nk2, nk3, k1, k2, k3
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
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 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
USE save_ph, ONLY : tmp_dir_save
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
USE io_files, ONLY : tmp_dir, prefix, create_directory
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 ldaU, ONLY : lda_plus_u
USE control_flags, ONLY : iverbosity, modenum, io_level
USE io_global, ONLY : ionode, stdout
USE mp_global, ONLY : nproc_pool_file, nproc_image_file, &
ntask_groups_file, nproc_bgrp_file
USE mp_images, ONLY : nimage, my_image_id, nproc_image
USE mp_pools, ONLY : nproc_pool, npool
USE mp_bands, ONLY : ntask_groups
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_nbnd_min, elph_nbnd_max, &
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 wannier_gw, ONLY : l_head, omega_gauss, n_gauss, grid_type, nsteps_lanczos,second_grid_n,second_grid_i,&
&l_scissor,scissor, len_head_block_freq, len_head_block_wfc
USE save_ph, ONLY : save_ph_input_variables
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
USE ahc, ONLY : elph_ahc, ahc_dir, ahc_nbnd, ahc_nbndskip, &
skip_upperfan
USE wannier_gw, ONLY : l_head, omega_gauss, n_gauss, grid_type, nsteps_lanczos,second_grid_n,second_grid_i,&
&l_scissor,scissor, len_head_block_freq, len_head_block_wfc
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
INTEGER :: ios, ipol, iter, na, it, ierr
INTEGER :: ios, ipol, iter, na, it, ierr, ierr1
! integer variable for I/O control
! counter on polarizations
! counter on iterations
@ -83,19 +93,25 @@ SUBROUTINE phq_readin()
! counter on types
REAL(DP), ALLOCATABLE :: amass_input(:)
! save masses read from input here
CHARACTER (LEN=256) :: outdir
!
CHARACTER (LEN=256) :: outdir, filename
CHARACTER (LEN=8) :: verbosity
CHARACTER(LEN=80) :: card
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, iverbosity, outdir, epsil, &
nat_todo, verbosity, iverbosity, outdir, epsil, &
trans, zue, zeu, max_seconds, reduce_io, &
modenum, prefix, fildyn, fildvscf, fildrho, &
ldisp, nq1, nq2, nq3, &
@ -103,20 +119,24 @@ SUBROUTINE phq_readin()
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, &
elph_nbnd_min, elph_nbnd_max, el_ph_ngauss,el_ph_nsigma, el_ph_sigma, &
electron_phonon,&
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, ahc_dir, ahc_nbnd, ahc_nbndskip, &
skip_upperfan, &
l_head, omega_gauss, n_gauss, grid_type,nsteps_lanczos,l_scissor,scissor,&
second_grid_n,second_grid_i,len_head_block_wfc,len_head_block_freq
! 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
! 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
@ -148,12 +168,13 @@ SUBROUTINE phq_readin()
! 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,
! ik1, ik2, ik3: when specified in input it uses for the phonon run
! a different mesh than that used for the charge density.
! 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;
! 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
@ -166,13 +187,42 @@ SUBROUTINE phq_readin()
! 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
! ahc_dir: Directory where the output binary files for AHC e-ph coupling are written
! ahc_nbnd: Number of bands where the electron self-energy is to be computed.
! ahc_nbndskip: Number of bands to exclude when computing the self-energy.
! skip_upperfan: If .true., skip the calculation of upper Fan self-energy.
!
! 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)
!
! l_head : if true calculates the head of the symmetrized dielectric matrix -1
! n_gauss : number of frequency steps for head calculation
! omega_gauss : period for frequency calculation
! grid_type : 0 GL -T,T 2 GL 0 T
! n_gauss : number of frequency steps for head calculation
! omega_gauss : period for frequency calculation
! grid_type : 0 GL -T,T 2 GL 0 T
IF (ionode) THEN
IF (meta_ionode) THEN
!
! ... Input from file ?
!
@ -184,17 +234,17 @@ SUBROUTINE phq_readin()
!
ENDIF
!
CALL mp_bcast(ios, ionode_id, world_comm )
CALL mp_bcast(ios, meta_ionode_id, world_comm )
CALL errore( 'phq_readin', 'reading title ', ABS( ios ) )
CALL mp_bcast(title, ionode_id, world_comm )
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'."
WRITE(stdout,'(6x,a)') "Title line not specified: using 'default'."
title='default'
IF (ionode) REWIND(5, iostat=ios)
CALL mp_bcast(ios, ionode_id, world_comm )
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
!
@ -210,7 +260,8 @@ SUBROUTINE phq_readin()
nmix_ph = 4
nat_todo = 0
modenum = 0
iverbosity = 0
iverbosity = 1234567
verbosity = 'default'
trans = .TRUE.
lrpa = .FALSE.
lnoloc = .FALSE.
@ -221,8 +272,8 @@ SUBROUTINE phq_readin()
electron_phonon=' '
elph_nbnd_min = 1
elph_nbnd_max = 0
el_ph_sigma = 0.02
el_ph_nsigma = 30
el_ph_sigma = 0.02
el_ph_nsigma = 10
el_ph_ngauss = 1
lraman = .FALSE.
elop = .FALSE.
@ -248,6 +299,12 @@ SUBROUTINE phq_readin()
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
@ -255,14 +312,25 @@ SUBROUTINE phq_readin()
k1 = 0
k2 = 0
k3 = 0
len_head_block_freq=0
len_head_block_wfc=0
!
! dvscf_interpolate
ldvscf_interpolate = .FALSE.
do_charge_neutral = .FALSE.
do_long_range = .FALSE.
wpot_dir = ' '
!
! electron_phonon == 'ahc'
ahc_dir = ' '
ahc_nbnd = 0
ahc_nbndskip = 0
skip_upperfan = .FALSE.
elph_ahc = .FALSE.
!
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/"
@ -275,26 +343,65 @@ SUBROUTINE phq_readin()
IF ( TRIM( dvscf_star%dir ) == ' ' ) &
dvscf_star%dir = TRIM(outdir)//"/Rotated_DVSCF/"
!
lshift_q = .false.
read_dns_bare =.false.
d2ns_type = 'full'
len_head_block_freq=0
len_head_block_wfc=0
!
! ... reading the namelist inputph
!
IF (ionode) READ( 5, INPUTPH, IOSTAT = ios )
!
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
CALL mp_bcast(ios, ionode_id, world_comm)
CALL errore( 'phq_readin', 'reading inputph namelist', ABS( ios ) )
!
IF (ionode) tmp_dir = trimcheck (outdir)
! ... 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
CALL bcast_ph_input ( )
CALL mp_bcast(nogg, ionode_id, world_comm )
!
! ... Check all namelist variables
!
IF (tr2_ph <= 0.D0) CALL errore (' phq_readin', ' Wrong tr2_ph ', 1)
@ -314,39 +421,108 @@ SUBROUTINE phq_readin()
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' )
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( 'ahc' )
elph = .true.
elph_ahc = .true.
elph_mat = .false.
elph_simple = .false.
elph_epa = .false.
trans = .false.
nogg = .true.
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_simple.or.elph_mat) then
trans=.false.
else
trans = trans .OR. ldisp
endif
IF (elph_mat .OR. elph_ahc) 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'
@ -360,19 +536,37 @@ SUBROUTINE phq_readin()
!
! reads the q point (just if ldisp = .false.)
!
IF (ionode) THEN
IF (.NOT. ldisp) &
READ (5, *, iostat = ios) (xq (ipol), ipol = 1, 3)
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, ionode_id, world_comm)
CALL mp_bcast(ios, meta_ionode_id, world_comm )
CALL errore ('phq_readin', 'reading xq', ABS (ios) )
CALL mp_bcast(xq, ionode_id, world_comm )
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) .AND..NOT.lgamma) CALL errore ('phq_readin', &
'gamma is needed for elec.field', 1)
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)
@ -384,15 +578,54 @@ SUBROUTINE phq_readin()
lraman=.FALSE.
elop = .FALSE.
ENDIF
!
!
! dvscf_interpolate
!
IF (ldvscf_interpolate) THEN
!
IF (wpot_dir == ' ') wpot_dir = TRIM(tmp_dir) // "w_pot/"
wpot_dir = trimcheck(wpot_dir)
!
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)
!
! AHC e-ph coupling
!
IF (elph_ahc) THEN
!
IF (ahc_nbnd <= 0) CALL errore('phq_readin', &
'ahc_nbnd must be specified as a positive integer')
IF (ahc_nbndskip < 0) CALL errore('phq_readin', &
'ahc_nbndskip cannot be negative')
!
IF (ahc_dir == ' ') ahc_dir = TRIM(tmp_dir) // "ahc_dir/"
ahc_dir = trimcheck(ahc_dir)
!
ENDIF ! elph_ahc
!
IF (elph_ahc .AND. trans) CALL errore ('phq_readin', &
'elph_ahc can be used only when trans = .false.', 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 (ionode) THEN
IF (meta_ionode) THEN
READ (5, *, iostat = ios) card
IF ( TRIM(card)=='FREQUENCIES'.OR. &
TRIM(card)=='frequencies'.OR. &
@ -400,12 +633,12 @@ SUBROUTINE phq_readin()
READ (5, *, iostat = ios) nfs
ENDIF
ENDIF
CALL mp_bcast(ios, ionode_id, world_comm )
CALL mp_bcast(ios, meta_ionode_id, world_comm )
CALL errore ('phq_readin', 'reading number of FREQUENCIES', ABS(ios) )
CALL mp_bcast(nfs, ionode_id, world_comm )
CALL mp_bcast(nfs, meta_ionode_id, world_comm )
if (nfs < 1) call errore('phq_readin','Too few frequencies',1)
ALLOCATE(fiu(nfs))
IF (ionode) THEN
IF (meta_ionode) THEN
IF ( TRIM(card) == 'FREQUENCIES' .OR. &
TRIM(card) == 'frequencies' .OR. &
TRIM(card) == 'Frequencies' ) THEN
@ -414,57 +647,118 @@ SUBROUTINE phq_readin()
END DO
END IF
END IF
CALL mp_bcast(ios, ionode_id, world_comm)
CALL mp_bcast(ios, meta_ionode_id, world_comm )
CALL errore ('phq_readin', 'reading FREQUENCIES card', ABS(ios) )
CALL mp_bcast(fiu, ionode_id, world_comm )
CALL mp_bcast(fiu, meta_ionode_id, world_comm )
ELSE
nfs=1
ALLOCATE(fiu(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 also be read from file:
! 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= TRIM (tmp_dir) // '_ph' // TRIM(int_to_char(my_image_id)) //'/'
CALL create_directory(tmp_dir_ph)
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
CALL ph_readfile('init',0,0,ierr)
IF (ierr /= 0 ) 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
tmp_dir=tmp_dir_ph
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 ph.x has saved its own data-file
! and we read the initial information from that file
! 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 ((ext_recover.OR.ext_restart).AND..NOT.lgamma) &
tmp_dir=tmp_dir_ph
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, else it returns .false.,
! leaves the current values, as read in read_file, unchanged)
! 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)
!
@ -475,14 +769,61 @@ SUBROUTINE phq_readin()
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 (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
! checks
IF (elph_ahc .AND. domag) CALL errore ('phq_readin', &
'elph_ahc and magnetism not implemented', 1)
IF (elph_ahc .AND. okpaw) CALL errore ('phq_readin', &
'elph_ahc and PAW not tested.', 1)
IF (elph_ahc .AND. okvan) CALL errore ('phq_readin', &
'elph_ahc and PAW not tested.', 1)
IF (elph_ahc .AND. lda_plus_u) CALL errore ('phq_readin', &
'elph_ahc and lda_plus_u not tested.', 1)
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 (okpaw.and.noncolin.and.domag) CALL errore('phq_readin',&
'The phonon code with paw and domag is not available yet',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)
@ -493,20 +834,16 @@ SUBROUTINE phq_readin()
IF (lmovecell) CALL errore('phq_readin', &
'The phonon code is not working after vc-relax',1)
IF (ntask_groups > 1) &
CALL errore('phq_readin','task_groups not available in phonon',1)
IF (nproc_bgrp_file /= nproc_pool_file) &
CALL errore('phq_readin','band parallelization not available in phonon',1)
IF (elph.and.nimage>1) CALL errore('phq_readin',&
'el-ph with image parallelization is not yet available',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 (elph.OR.fildvscf /= ' ') lqdir=.TRUE.
@ -515,6 +852,8 @@ SUBROUTINE phq_readin()
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) &
@ -536,12 +875,11 @@ SUBROUTINE phq_readin()
! .xml or in the noncollinear case.
!
xmldyn=has_xml(fildyn)
IF (noncolin) xmldyn=.TRUE.
!IF (noncolin) xmldyn=.TRUE.
!
! If a band structure calculation needs to be done do not open a file
! for k point
!
IF (reduce_io) io_level=0
restart = recover
!
! set masses to values read from input, if available;
@ -566,6 +904,8 @@ SUBROUTINE phq_readin()
'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
@ -573,14 +913,18 @@ SUBROUTINE phq_readin()
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)
!
IF (elph.AND..NOT.lgauss) CALL errore ('phq_readin', 'Electron-&
&phonon only for metals', 1)
! IF (elph.AND.fildvscf.EQ.' ') CALL errore ('phq_readin', 'El-ph needs &
! &a DeltaVscf file', 1)
!YAMBO >
IF (elph .AND. .NOT.(lgauss .OR. ltetra) &
.AND. .NOT. (elph_yambo .OR. elph_ahc)) &
CALL errore ('phq_readin', 'Electron-phonon only for metals', 1)
!YAMBO <
IF (elph .AND. fildvscf.EQ.' ' .AND. .NOT. ldvscf_interpolate) &
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
!
@ -589,16 +933,14 @@ SUBROUTINE phq_readin()
IF ( nat_todo < 0 .OR. nat_todo > nat ) &
CALL errore ('phq_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, world_comm )
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, ionode_id, world_comm )
CALL mp_bcast(atomo, meta_ionode_id, world_comm )
ENDIF
nat_todo_input=nat_todo
IF (epsil.AND.lgauss) &
IF (epsil.AND.(lgauss .OR. ltetra)) &
CALL errore ('phq_readin', 'no elec. field with metals', 1)
IF (modenum > 0) THEN
IF ( ldisp ) &
@ -606,16 +948,24 @@ SUBROUTINE phq_readin()
& 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. (nq1 .LE. 0 .OR. nq2 .LE. 0 .OR. nq3 .LE. 0)) &
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