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nrapp or nat_todo with gamma_gamma tricks is not programmed. Added 

a check to avoid these cases and a new input variable to disable
gamma_gamma tricks from input.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5498 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2009-04-02 20:37:46 +00:00
parent f0148c65c7
commit 1114664827
3 changed files with 11 additions and 3 deletions
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3
PH/bcast_ph_input.f90
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@ -20,7 +20,7 @@ subroutine bcast_ph_input ( )
USE control_ph, ONLY : start_irr, last_irr, start_q, last_q, nmix_ph, & USE control_ph, ONLY : start_irr, last_irr, start_q, last_q, nmix_ph, &
niter_ph, lnoloc, alpha_mix, tr2_ph, lrpa, recover, & niter_ph, lnoloc, alpha_mix, tr2_ph, lrpa, recover, &
ldisp, lnscf, elph, reduce_io, zue, epsil, trans, & ldisp, lnscf, elph, reduce_io, zue, epsil, trans, &
lgamma lgamma, nogg
USE gamma_gamma, ONLY : asr USE gamma_gamma, ONLY : asr
USE disp, ONLY : iq1, iq2, iq3, nq1, nq2, nq3 USE disp, ONLY : iq1, iq2, iq3, nq1, nq2, nq3
USE freq_ph, ONLY : fpol, nfs, fiu USE freq_ph, ONLY : fpol, nfs, fiu
@ -53,6 +53,7 @@ subroutine bcast_ph_input ( )
call mp_bcast (asr, ionode_id) call mp_bcast (asr, ionode_id)
call mp_bcast (lrpa, ionode_id) call mp_bcast (lrpa, ionode_id)
call mp_bcast (lnoloc, ionode_id) call mp_bcast (lnoloc, ionode_id)
call mp_bcast (nogg, ionode_id)
! !
! integers ! integers
! !

1
PH/phcom.f90
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@ -329,6 +329,7 @@ MODULE control_ph
ldisp, &! if .TRUE. the run calculates full phonon dispersion ldisp, &! if .TRUE. the run calculates full phonon dispersion
reduce_io, &! if .TRUE. reduces needed I/O reduce_io, &! if .TRUE. reduces needed I/O
done_bands, &! if .TRUE. the bands have been calculated done_bands, &! if .TRUE. the bands have been calculated
nogg, &! if .TRUE. gamma_gamma tricks are disabled
all_done, &! if .TRUE. all representations have been done all_done, &! if .TRUE. all representations have been done
xml_not_of_pw ! if .TRUE. the xml file has been written by ph. xml_not_of_pw ! if .TRUE. the xml file has been written by ph.
! !

10
PH/phq_readin.f90
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@ -32,7 +32,7 @@ SUBROUTINE phq_readin()
USE lsda_mod, ONLY : lsda, nspin USE lsda_mod, ONLY : lsda, nspin
USE printout_base, ONLY : title USE printout_base, ONLY : title
USE control_ph, ONLY : maxter, alpha_mix, lgamma, lgamma_gamma, epsil, & USE control_ph, ONLY : maxter, alpha_mix, lgamma, lgamma_gamma, epsil, &
zue, trans, reduce_io, & zue, trans, reduce_io, nogg, &
elph, tr2_ph, niter_ph, nmix_ph, lnscf, & elph, tr2_ph, niter_ph, nmix_ph, lnscf, &
ldisp, recover, lrpa, lnoloc, start_irr, & ldisp, recover, lrpa, lnoloc, start_irr, &
last_irr, start_q, last_q last_irr, start_q, last_q
@ -81,7 +81,7 @@ SUBROUTINE phq_readin()
lnscf, ldisp, nq1, nq2, nq3, iq1, iq2, iq3, & lnscf, ldisp, nq1, nq2, nq3, iq1, iq2, iq3, &
eth_rps, eth_ns, lraman, elop, dek, recover, & eth_rps, eth_ns, lraman, elop, dek, recover, &
fpol, asr, lrpa, lnoloc, start_irr, last_irr, & fpol, asr, lrpa, lnoloc, start_irr, last_irr, &
start_q, last_q start_q, last_q, nogg
! tr2_ph : convergence threshold ! tr2_ph : convergence threshold
! amass : atomic masses ! amass : atomic masses
! alpha_mix : the mixing parameter ! alpha_mix : the mixing parameter
@ -113,6 +113,7 @@ SUBROUTINE phq_readin()
! last_q : ! last_q :
! start_irr : does the irred. representation from start_irr to last_irr ! start_irr : does the irred. representation from start_irr to last_irr
! last_irr : ! last_irr :
! nogg : if .true. gamma_gamma tricks are not used
! !
IF ( .NOT. ionode ) GOTO 400 IF ( .NOT. ionode ) GOTO 400
@ -160,6 +161,7 @@ SUBROUTINE phq_readin()
fildvscf = ' ' fildvscf = ' '
lnscf = .TRUE. lnscf = .TRUE.
ldisp = .FALSE. ldisp = .FALSE.
nogg = .FALSE.
nq1 = 0 nq1 = 0
nq2 = 0 nq2 = 0
nq3 = 0 nq3 = 0
@ -311,6 +313,7 @@ SUBROUTINE phq_readin()
.AND.(ABS(xk(2,1))<1.D-12) & .AND.(ABS(xk(2,1))<1.D-12) &
.AND.(ABS(xk(3,1))<1.D-12) ) .AND.(ABS(xk(3,1))<1.D-12) )
ENDIF ENDIF
IF (nogg) lgamma_gamma=.FALSE.
! !
IF (lgamma) THEN IF (lgamma) THEN
nksq = nks nksq = nks
@ -366,6 +369,9 @@ SUBROUTINE phq_readin()
nat_todo = 0 nat_todo = 0
list (1) = modenum list (1) = modenum
ENDIF 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 (modenum > 0 .OR. ldisp .OR. lraman ) lgamma_gamma=.FALSE.
IF (.not.lgamma_gamma) asr=.FALSE. IF (.not.lgamma_gamma) asr=.FALSE.