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Variable tqr moved to control flag and written in the xml file. 

It was not initialized by the postprocessing programs.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4610 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2008-01-06 11:54:52 +00:00
parent bc7d8140b8
commit 7fc900d5a9
11 changed files with 28 additions and 13 deletions
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3
Modules/control_flags.f90
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@ -301,7 +301,8 @@ MODULE control_flags
LOGICAL, PUBLIC :: tprojwfc = .FALSE.
! in CP controls the printing of wave function projections
! on atomic states
LOGICAL, PUBLIC :: tqr=.FALSE. ! if true the Q are in real space
!
! ... end of module-scope declarations

8
Modules/xml_io_base.f90
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@ -273,7 +273,7 @@ MODULE xml_io_base
!
USE io_global, ONLY : ionode, ionode_id
USE mp_global, ONLY : intra_image_comm
USE control_flags, ONLY : lkpoint_dir
USE control_flags, ONLY : lkpoint_dir, tqr
!
IMPLICIT NONE
!
@ -304,6 +304,10 @@ MODULE xml_io_base
!
IF ( .NOT. found ) lkpoint_dir = .TRUE.
!
CALL iotk_scan_dat( iunpun, "Q_REAL", tqr, FOUND = found)
!
IF ( .NOT. found ) tqr = .FALSE.
!
CALL iotk_close_read( iunpun )
!
END IF
@ -312,6 +316,8 @@ MODULE xml_io_base
!
CALL mp_bcast( lkpoint_dir, ionode_id, intra_image_comm )
!
CALL mp_bcast( tqr, ionode_id, intra_image_comm )
!
pp_check_file = lval
!
RETURN

5
PH/phq_readin.f90
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@ -26,7 +26,7 @@ SUBROUTINE phq_readin()
USE input_parameters, ONLY : max_seconds
USE ions_base, ONLY : amass, pmass, atm
USE klist, ONLY : xqq, xk, nks, nkstot, lgauss, two_fermi_energies
USE control_flags, ONLY : gamma_only
USE control_flags, ONLY : gamma_only, tqr
USE uspp, ONLY : okvan
USE fixed_occ, ONLY : tfixed_occ
USE lsda_mod, ONLY : lsda, nspin
@ -258,6 +258,9 @@ SUBROUTINE phq_readin()
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)
!
! set masses to values read from input, if available;
! leave values read from file otherwise

3
PW/addusdens.f90
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@ -11,7 +11,8 @@
SUBROUTINE addusdens()
!----------------------------------------------------------------------
!
USE realus, ONLY: tqr, addusdens_r
USE realus, ONLY: addusdens_r
USE control_flags, ONLY : tqr
!
IMPLICIT NONE
!

3
PW/hinit0.f90
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@ -21,7 +21,8 @@ SUBROUTINE hinit0()
USE vlocal, ONLY : strf
USE wvfct, ONLY : npw, g2kin, igk
USE io_files, ONLY : iunigk
USE realus, ONLY : tqr, qpointlist
USE realus, ONLY : qpointlist
USE control_flags, ONLY : tqr
USE paw_variables,ONLY : okpaw
!
IMPLICIT NONE

4
PW/hinit1.f90
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@ -20,8 +20,8 @@ SUBROUTINE hinit1()
USE lsda_mod, ONLY : nspin
USE scf, ONLY : vrs, vltot, v, kedtau
USE vlocal, ONLY : strf
USE control_flags, ONLY : pot_order
USE realus, ONLY : tqr, qpointlist
USE control_flags, ONLY : pot_order, tqr
USE realus, ONLY : qpointlist
!
IMPLICIT NONE
!

2
PW/input.f90
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@ -116,7 +116,6 @@ SUBROUTINE iosys()
nqx2_ => nq2, &
nqx3_ => nq3
!
USE realus, ONLY : tqr_ => tqr
!
USE lsda_mod, ONLY : nspin_ => nspin, &
starting_magnetization_ => starting_magnetization, &
@ -137,6 +136,7 @@ SUBROUTINE iosys()
nosym_ => nosym, &
modenum_ => modenum, &
lkpoint_dir_ => lkpoint_dir, &
tqr_ => tqr, &
io_level, ethr, lscf, lbfgs, lmd, lpath, lneb, &
lsmd, lphonon, ldamped, lbands, lmetadyn, llang, &
lconstrain, lcoarsegrained, restart, twfcollect, &

3
PW/newd.f90
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@ -12,7 +12,8 @@ SUBROUTINE newd()
USE uspp_param, ONLY : upf, nh
USE lsda_mod, ONLY : nspin
USE ions_base, ONLY : nat, ntyp => nsp, ityp
use realus, ONLY : tqr, newd_r
USE realus, ONLY : newd_r
USE control_flags, ONLY : tqr
USE paw_variables, ONLY : okpaw, ddd_paw
IMPLICIT NONE
integer :: na, nt, ih, jh, ijh

6
PW/pw_restart.f90
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@ -56,7 +56,7 @@ MODULE pw_restart
!------------------------------------------------------------------------
!
USE control_flags, ONLY : istep, modenum, twfcollect, conv_ions, &
lscf, lkpoint_dir, gamma_only
lscf, lkpoint_dir, gamma_only, tqr
USE global_version, ONLY : version_number
USE cell_base, ONLY : at, bg, alat, tpiba, tpiba2, &
ibrav, symm_type, celldm
@ -306,6 +306,10 @@ MODULE pw_restart
! This flag says how eigenvalues are saved
!
CALL iotk_write_dat( iunpun, "LKPOINT_DIR", lkpoint_dir )
!
! This flag says if Q in real space has to be used
!
CALL iotk_write_dat( iunpun, "Q_REAL_SPACE", tqr )
!
!-------------------------------------------------------------------------------
! ... CELL

1
PW/realus.f90
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@ -21,7 +21,6 @@ MODULE realus
REAL(DP), ALLOCATABLE :: boxrad(:)
REAL(DP), ALLOCATABLE :: boxdist(:,:), xyz(:,:,:)
REAL(DP), ALLOCATABLE :: spher(:,:,:)
LOGICAL :: tqr
!
CONTAINS
!

3
PW/sum_band.f90
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@ -17,7 +17,7 @@ SUBROUTINE sum_band()
!
USE kinds, ONLY : DP
USE ener, ONLY : eband
USE control_flags, ONLY : diago_full_acc, gamma_only
USE control_flags, ONLY : diago_full_acc, gamma_only, tqr
USE cell_base, ONLY : at, bg, omega, tpiba
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
@ -27,7 +27,6 @@ SUBROUTINE sum_band()
USE klist, ONLY : nks, nkstot, wk, xk, ngk
USE ldaU, ONLY : lda_plus_U
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
USE realus, ONLY : tqr
USE scf, ONLY : rho
USE symme, ONLY : nsym, s, ftau
USE io_files, ONLY : iunwfc, nwordwfc, iunigk