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Some cleanup of the phonon input. lnscf variable removed. Introduced 

the variable zeu. If epsil=.true. and zeu=.false. only the dielectric
constant is calculated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6051 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2009-10-20 06:58:44 +00:00
parent c3553ebeeb
commit cbe9ca1d40
6 changed files with 141 additions and 145 deletions
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1
PH/Makefile
View File

@ -27,7 +27,6 @@ allocate_pert.o \
allocate_phq.o \
apply_dpot.o \
bcast_ph_input.o \
bcast_ph_input1.o \
cg_psi.o \
ccg_psi.o \
cgsolve_all.o \

16
PH/bcast_ph_input.f90
View File

@ -18,12 +18,12 @@ subroutine bcast_ph_input ( )
use mp, only: mp_bcast
USE control_ph, ONLY : start_irr, last_irr, start_q, last_q, nmix_ph, &
niter_ph, lnoloc, alpha_mix, tr2_ph, lrpa, recover, &
ldisp, lnscf, elph, reduce_io, zue, epsil, trans, &
lgamma, nogg
ldisp, elph, reduce_io, zue, zeu, epsil, trans, &
lgamma
USE gamma_gamma, ONLY : asr
USE disp, ONLY : iq1, iq2, iq3, nq1, nq2, nq3
USE freq_ph, ONLY : fpol, nfs, fiu
USE qpoint, ONLY : xq
USE partial, ONLY : nat_todo, nrapp
USE freq_ph, ONLY : fpol
USE output, ONLY : fildvscf, fildyn, fildrho
use io_files, ONLY : tmp_dir, prefix
USE control_flags, only: iverbosity, modenum
@ -41,9 +41,9 @@ subroutine bcast_ph_input ( )
call mp_bcast (epsil, ionode_id)
call mp_bcast (trans, ionode_id)
call mp_bcast (zue, ionode_id)
call mp_bcast (zeu, ionode_id)
call mp_bcast (reduce_io, ionode_id)
call mp_bcast (elph, ionode_id)
call mp_bcast (lnscf, ionode_id)
call mp_bcast (ldisp, ionode_id)
call mp_bcast (lraman, ionode_id)
call mp_bcast (elop, ionode_id)
@ -52,7 +52,6 @@ subroutine bcast_ph_input ( )
call mp_bcast (asr, ionode_id)
call mp_bcast (lrpa, ionode_id)
call mp_bcast (lnoloc, ionode_id)
call mp_bcast (nogg, ionode_id)
!
! integers
!
@ -64,13 +63,14 @@ subroutine bcast_ph_input ( )
call mp_bcast (nmix_ph, ionode_id)
call mp_bcast (iverbosity, ionode_id)
call mp_bcast (modenum, ionode_id)
call mp_bcast (nat_todo, ionode_id)
call mp_bcast (nrapp, ionode_id)
CALL mp_bcast( nq1, ionode_id )
CALL mp_bcast( nq2, ionode_id )
CALL mp_bcast( nq3, ionode_id )
CALL mp_bcast( iq1, ionode_id )
CALL mp_bcast( iq2, ionode_id )
CALL mp_bcast( iq3, ionode_id )
CALL mp_bcast( nfs, ionode_id )
!
! real*8
!
@ -79,10 +79,8 @@ subroutine bcast_ph_input ( )
call mp_bcast (eth_ns, ionode_id)
call mp_bcast (amass, ionode_id)
call mp_bcast (alpha_mix, ionode_id)
call mp_bcast (xq, ionode_id)
call mp_bcast (max_seconds, ionode_id)
call mp_bcast (dek, ionode_id)
call mp_bcast (fiu, ionode_id)
!
! characters
!

30
PH/bcast_ph_input1.f90
View File

@ -1,30 +0,0 @@
!
! Copyright (C) 2001-2003 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 bcast_ph_input1
!-----------------------------------------------------------------------
!
#ifdef __PARA
use partial, only : nat_todo, atomo, nrapp, list
use mp, only: mp_bcast
USE io_global, ONLY : ionode_id
implicit none
!
call mp_bcast (nat_todo, ionode_id)
if (nat_todo.gt.0) then
call mp_bcast (atomo, ionode_id)
endif
call mp_bcast (nrapp, ionode_id)
if (nrapp.gt.0) then
call mp_bcast (list, ionode_id)
endif
#endif
return
end subroutine bcast_ph_input1

1
PH/phcom.f90
View File

@ -321,6 +321,7 @@ MODULE control_ph
trans, &! if .TRUE. computes phonons
elph, &! if .TRUE. computes electron-ph interaction coeffs
zue, &! if .TRUE. computes eff. charges as induced polarization
zeu, &! if .TRUE. computes eff. charges as induced forces
recover, &! if .TRUE. the run restarts
lrpa, &! if .TRUE. calculates the RPA dielectric constant
lnoloc, &! if .TRUE. calculates the dielectric constant

22
PH/phonon.f90
View File

@ -38,7 +38,7 @@ PROGRAM phonon
USE modes, ONLY : nirr
USE partial, ONLY : done_irr
USE disp, ONLY : nqs, x_q, done_iq, rep_iq, done_rep_iq
USE control_ph, ONLY : ldisp, lnscf, lgamma, lgamma_gamma, convt, &
USE control_ph, ONLY : ldisp, lgamma, lgamma_gamma, convt, &
epsil, trans, elph, zue, recover, rec_code, &
lnoloc, lrpa, done_bands, &
start_q,last_q,start_irr,last_irr,current_iq,&
@ -93,7 +93,7 @@ PROGRAM phonon
iq_start=current_iq
ENDIF
IF (ierr == 0 )CALL check_status_run()
IF ( .NOT.(ldisp .OR. lnscf )) THEN
IF ( .NOT.(ldisp)) THEN
last_q=1
ELSEIF (ierr == 0) THEN
IF (last_q<1.OR.last_q>nqs) last_q=nqs
@ -141,21 +141,11 @@ PROGRAM phonon
!
! ... do always a non-scf calculation
!
lnscf = .TRUE.
!
IF (last_q<1.or.last_q>nqs) last_q=nqs
!
CALL init_status_run()
!
ELSE IF ( lnscf ) THEN
!
nqs = 1
last_q = 1
ALLOCATE(x_q(3,1))
x_q(:,1)=xq(:)
CALL init_status_run()
!
ELSE
ELSE
!
nqs = 1
last_q = 1
@ -168,7 +158,7 @@ PROGRAM phonon
!
IF (nks_start==0) CALL errore('phonon','wrong starting k',1)
!
IF ( lnscf ) CALL start_clock( 'PWSCF' )
CALL start_clock( 'PWSCF' )
!
DO iq = iq_start, last_q
!
@ -243,7 +233,7 @@ PROGRAM phonon
ENDDO
ENDIF
!
IF ( lnscf .AND.(.NOT.lgamma.OR.modenum /= 0) &
IF ((.NOT.lgamma.OR.modenum /= 0) &
.AND..NOT. done_bands) THEN
!
WRITE( stdout, '(/,5X,"Calculation of q = ",3F12.7)') xq
@ -438,7 +428,7 @@ PROGRAM phonon
IF ( ALLOCATED( xk_start ) ) DEALLOCATE( xk_start )
IF ( ALLOCATED( wk_start ) ) DEALLOCATE( wk_start )
!
IF ( lnscf ) CALL print_clock_pw()
CALL print_clock_pw()
!
CALL stop_ph( .TRUE. )
!

216
PH/phq_readin.f90
View File

@ -31,12 +31,11 @@ SUBROUTINE phq_readin()
USE lsda_mod, ONLY : lsda, nspin
USE printout_base, ONLY : title
USE control_ph, ONLY : maxter, alpha_mix, lgamma, lgamma_gamma, epsil, &
zue, trans, reduce_io, nogg, &
elph, tr2_ph, niter_ph, nmix_ph, lnscf, &
ldisp, recover, lrpa, lnoloc, start_irr, &
zue, zeu, &
trans, reduce_io, elph, tr2_ph, niter_ph, &
nmix_ph, ldisp, recover, lrpa, lnoloc, start_irr, &
last_irr, start_q, last_q, current_iq, tmp_dir_ph
USE save_ph, ONLY : tmp_dir_save
USE ph_restart, ONLY : ph_readfile
USE gamma_gamma, ONLY : asr
USE qpoint, ONLY : nksq, xq
USE partial, ONLY : atomo, list, nat_todo, nrapp
@ -51,11 +50,12 @@ SUBROUTINE phq_readin()
USE control_flags, ONLY : twfcollect
USE paw_variables, ONLY : okpaw
USE ramanm, ONLY : eth_rps, eth_ns, lraman, elop, dek
USE freq_ph, ONLY : fpol, fiu, nfs
USE freq_ph, ONLY : fpol, fiu, nfs, nfsmax
USE ph_restart, ONLY : ph_readfile
!
IMPLICIT NONE
!
INTEGER :: ios, ipol, iter, na, it
INTEGER :: ios, ipol, iter, na, it, ierr
! integer variable for I/O control
! counter on polarizations
! counter on iterations
@ -65,22 +65,19 @@ SUBROUTINE phq_readin()
! save masses read from input here
CHARACTER (LEN=256) :: outdir
!
CHARACTER(LEN=256) :: input_line
CHARACTER(LEN=80) :: card
CHARACTER(LEN=1), EXTERNAL :: capital
LOGICAL :: tend
LOGICAL :: end_of_file
LOGICAL :: exst_restart, exst_recover
INTEGER :: i, ierr
INTEGER :: i
LOGICAL :: nogg, exst_restart, exst_recover
INTEGER, EXTERNAL :: atomic_number
REAL(DP), EXTERNAL :: atom_weight
!
NAMELIST / INPUTPH / tr2_ph, amass, alpha_mix, niter_ph, nmix_ph, &
nat_todo, iverbosity, outdir, epsil, &
trans, elph, zue, nrapp, max_seconds, reduce_io, &
trans, elph, zue, zeu, nrapp, max_seconds, reduce_io, &
modenum, prefix, fildyn, fildvscf, fildrho, &
lnscf, ldisp, nq1, nq2, nq3, iq1, iq2, iq3, &
ldisp, nq1, nq2, nq3, iq1, iq2, iq3, &
eth_rps, eth_ns, lraman, elop, dek, recover, &
fpol, asr, lrpa, lnoloc, start_irr, last_irr, &
start_q, last_q, nogg
@ -95,7 +92,8 @@ SUBROUTINE phq_readin()
! epsil : if true calculate dielectric constant
! trans : if true calculate phonon
! elph : if true calculate electron-phonon coefficients
! zue : if true calculate effective charges (alternate way)
! 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
@ -115,20 +113,22 @@ SUBROUTINE phq_readin()
! last_q :
! start_irr : does the irred. representation from start_irr to last_irr
! last_irr :
! nogg : if .true. gamma_gamma tricks are not used
! nogg : if .true. lgamma_gamma tricks are not used
!
IF ( .NOT. ionode ) GOTO 400
IF (ionode) THEN
!
! ... Input from file ?
!
CALL input_from_file ( )
CALL input_from_file ( )
!
! ... Read the first line of the input file
!
READ( 5, '(A)', ERR = 100, IOSTAT = ios ) title
READ( 5, '(A)', IOSTAT = ios ) title
!
100 CALL errore( 'phq_readin', 'reading title ', ABS( ios ) )
ENDIF
!
CALL mp_bcast(ios, ionode_id)
CALL errore( 'phq_readin', 'reading title ', ABS( ios ) )
!
! ... set default values for variables in namelist
!
@ -148,6 +148,7 @@ SUBROUTINE phq_readin()
lrpa = .FALSE.
lnoloc = .FALSE.
epsil = .FALSE.
zeu = .TRUE.
zue = .FALSE.
fpol = .FALSE.
elph = .FALSE.
@ -161,9 +162,7 @@ SUBROUTINE phq_readin()
fildyn = 'matdyn'
fildrho = ' '
fildvscf = ' '
lnscf = .TRUE.
ldisp = .FALSE.
nogg = .FALSE.
nq1 = 0
nq2 = 0
nq3 = 0
@ -171,6 +170,7 @@ SUBROUTINE phq_readin()
iq2 = 0
iq3 = 0
dek = 1.0d-3
nogg = .FALSE.
recover = .FALSE.
asr = .FALSE.
start_irr = 0
@ -180,14 +180,18 @@ SUBROUTINE phq_readin()
!
! ... reading the namelist inputph
!
READ( 5, INPUTPH, ERR = 200, IOSTAT = ios )
IF (ionode) READ( 5, INPUTPH, IOSTAT = ios )
CALL mp_bcast(ios, ionode_id)
!
200 CALL errore( 'phq_readin', 'reading inputph namelist', ABS( ios ) )
CALL errore( 'phq_readin', 'reading inputph namelist', ABS( ios ) )
!
IF (ionode) tmp_dir = trimcheck (outdir)
CALL bcast_ph_input ( )
CALL mp_bcast(nogg, ionode_id)
!
! ... Check all namelist variables
!
IF (.NOT. lnscf) CALL errore &
(' phq_readin', ' lnscf=.false. no longer allowed', 1)
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)
@ -208,44 +212,76 @@ SUBROUTINE phq_readin()
IF (nat_todo.NE.0.AND.nrapp.NE.0) CALL errore ('phq_readin', &
&' incompatible flags', 1)
IF (modenum < 0) CALL errore ('phq_readin', ' Wrong modenum ', 1)
IF (modenum > 0 .AND. .NOT. lnscf) CALL errore ('phq_readin', &
&' non-scf calculation must precede single-mode calculation', 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
!
! reads the q point (just if ldisp = .false.)
!
IF (.NOT. ldisp) THEN
READ (5, *, err = 300, iostat = ios) (xq (ipol), ipol = 1, 3)
IF (ionode) THEN
IF (.NOT. ldisp) &
READ (5, *, iostat = ios) (xq (ipol), ipol = 1, 3)
END IF
300 CALL errore ('phq_readin', 'reading xq', ABS (ios) )
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)
CALL mp_bcast(ios, ionode_id)
CALL errore ('phq_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 ('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
!
! reads the frequencies ( just if fpol = .true. )
!
IF ( fpol ) THEN
READ (5, *, err = 10, iostat = ios) card
IF ( TRIM(card) == 'FREQUENCIES' ) THEN
READ (5, *, err = 10, iostat = ios) nfs
DO i = 1, nfs
READ (5, *, err = 10, iostat = ios) fiu(i)
END DO
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 ('phq_readin', 'reading number of FREQUENCIES', ABS(ios) )
CALL mp_bcast(nfs, ionode_id)
if (nfs > nfsmax) call errore('phq_readin','Too many frequencies',1)
if (nfs < 1) call errore('phq_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
READ (5, *, iostat = ios) fiu(i)
END DO
END IF
END IF
CALL mp_bcast(ios, ionode_id)
CALL errore ('phq_readin', 'reading FREQUENCIES card', ABS(ios) )
CALL mp_bcast(fiu, ionode_id)
ELSE
nfs=0
fiu=0.0_DP
END IF
10 CALL errore ('phq_readin', 'reading FREQUENCIES card', ABS(ios) )
!
tmp_dir = trimcheck (outdir)
!
400 CONTINUE
CALL bcast_ph_input ( )
!
! Here we finished the reading of the input file.
! Now allocate space for pwscf variables, read and check them.
@ -255,30 +291,30 @@ SUBROUTINE phq_readin()
!
amass_input(:)= amass(:)
!
tmp_dir_ph= TRIM (tmp_dir) // '_ph'
tmp_dir_save=tmp_dir
!
! The recover file is always written with the _ph prefix
!
tmp_dir_ph= TRIM (tmp_dir) // '_ph'
IF (recover) THEN
CALL ph_readfile('init',ierr)
IF (ierr /= 0 ) THEN
recover=.FALSE.
GOTO 1001
goto 1001
ENDIF
tmp_dir=tmp_dir_ph
tmp_dir=tmp_dir_ph
CALL check_restart_recover(exst_recover, exst_restart)
tmp_dir=tmp_dir_save
IF (ldisp) lgamma = (current_iq==1)
!
! In this case ph.x has already saved its own data-file and we read
! initial information from that file
! the initial information from that file
!
IF ((exst_recover.OR.exst_restart).AND..NOT.lgamma) tmp_dir=tmp_dir_ph
IF ((exst_recover.OR.exst_restart).AND..NOT.lgamma) &
tmp_dir=tmp_dir_ph
ENDIF
1001 CONTINUE
CALL read_file ( )
tmp_dir=tmp_dir_save
!
IF (modenum > 3*nat) CALL errore ('phq_readin', ' Wrong modenum ', 2)
@ -291,6 +327,12 @@ SUBROUTINE phq_readin()
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 /= nproc_file .and. .not. twfcollect) &
CALL errore('phq_readin',&
'pw.x run with a different number of processors. Use wf_collect=.true.',1)
@ -299,9 +341,9 @@ SUBROUTINE phq_readin()
CALL errore('phq_readin',&
'pw.x run with a different number of pools. Use wf_collect=.true.',1)
IF (two_fermi_energies.or.i_cons /= 0) &
CALL errore('phq_readin',&
'The phonon code with constrained magnetization is not yet available',1)
! IF (two_fermi_energies.or.i_cons /= 0) &
! CALL errore('phq_readin',&
! 'The phonon code with constrained magnetization is not yet available',1)
IF (tqr) CALL errore('phq_readin',&
'The phonon code with Q in real space not available',1)
@ -310,13 +352,11 @@ SUBROUTINE phq_readin()
!
IF (start_q <= 0 ) CALL errore('phq_readin', 'wrong start_q',1)
!
IF (noncolin.and.fpol) &
CALL errore('phonon','noncolinear and fpol not programed',1)
!
! If a band structure calculation needs to be done do not open a file
! for k point
!
IF (lnscf.or.ldisp) lkpoint_dir=.FALSE.
lkpoint_dir=.FALSE.
restart = recover
!
! set masses to values read from input, if available;
@ -333,17 +373,22 @@ SUBROUTINE phq_readin()
pmass(it) = amconv * amass(it)
ENDDO
lgamma_gamma=.FALSE.
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 (lgamma) THEN
nksq = nks
ELSE
nksq = nks / 2
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( &
'phq_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 (tfixed_occ) &
@ -353,8 +398,6 @@ SUBROUTINE phq_readin()
&phonon only for metals', 1)
IF (elph.AND.lsda) CALL errore ('phq_readin', 'El-ph and spin not &
&implemented', 1)
! IF (elph.AND.ldisp.AND..NOT.trans) CALL errore ('phq_readin', &
! 'El-ph on a grid requires phonon calculation', 1)
IF (elph.AND.fildvscf.EQ.' ') CALL errore ('phq_readin', 'El-ph needs &
&a DeltaVscf file', 1)
!
@ -363,31 +406,29 @@ SUBROUTINE phq_readin()
!
CALL allocate_part ( )
!
IF ( .NOT. ionode ) GOTO 800
IF (nat_todo.LT.0.OR.nat_todo.GT.nat) CALL errore ('phq_readin', &
'nat_todo is wrong', 1)
IF (nat_todo.NE.0) THEN
READ (5, *, err = 600, iostat = ios) (atomo (na), na = 1, &
IF (ionode) &
READ (5, *, iostat = ios) (atomo (na), na = 1, &
nat_todo)
600 CALL errore ('phq_readin', 'reading atoms', ABS (ios) )
CALL mp_bcast(ios, ionode_id)
CALL errore ('phq_readin', 'reading atoms', ABS (ios) )
CALL mp_bcast(atomo, ionode_id)
ENDIF
IF (nrapp.LT.0.OR.nrapp.GT.3 * nat) CALL errore ('phq_readin', &
'nrapp is wrong', 1)
IF (nrapp.NE.0) THEN
READ (5, *, err = 700, iostat = ios) (list (na), na = 1, nrapp)
700 CALL errore ('phq_readin', 'reading list', ABS (ios) )
IF (ionode) &
READ (5, *, iostat = ios) (list (na), na = 1, nrapp)
CALL mp_bcast(ios, ionode_id)
CALL errore ('phq_readin', 'reading list', ABS (ios) )
CALL mp_bcast(list, ionode_id)
ENDIF
800 CONTINUE
CALL bcast_ph_input1 ( )
IF (epsil.AND.lgauss) &
CALL errore ('phq_readin', 'no elec. field with metals', 1)
IF (MOD (nkstot, 2) .NE.0.AND..NOT.lgamma.and..not.lnscf) &
CALL errore ('phq_readin', 'k-points are odd', nkstot)
IF (modenum > 0) THEN
IF ( ldisp ) &
CALL errore('phq_readin','Dispersion calculation and &
@ -396,12 +437,9 @@ SUBROUTINE phq_readin()
nat_todo = 0
list (1) = modenum
ENDIF
IF ((nat_todo /= 0 .or. nrapp /= 0 ) .and. lgamma_gamma) CALL errore( &
'phq_readin', 'gamma_gamma tricks with nat_todo or nrapp &
& not available. Use nogg=.true.', 1)
IF (modenum > 0 .OR. ldisp .OR. lraman ) lgamma_gamma=.FALSE.
IF (.not.lgamma_gamma) asr=.FALSE.
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)