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D3 wasn't honoring the "-inp" directive. Moreover the error management 

during input reading wasn't done properly: error messages produced on the
process that reads must be first broadcast, then checked. Please verify.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7098 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2010-09-25 13:53:13 +00:00
parent ac98aeb226
commit 30cf9263f9
1 changed files with 35 additions and 25 deletions
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60
D3/d3_readin.f90
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@ -10,10 +10,7 @@
SUBROUTINE d3_readin()
!-----------------------------------------------------------------------
!
! This routine reads the control variables for the program phononq. T
! input is read from unit 5. A namelist is used on the machine which
! allows it. A second routine readfile reads the variables saved
! on the data file by the self-consistent program.
! This routine reads the control variables for the program d3
!
USE ions_base, ONLY : nat, ntyp => nsp, amass
USE uspp, ONLY : okvan
@ -24,7 +21,8 @@ SUBROUTINE d3_readin()
USE d3com
USE noncollin_module, ONLY : noncolin
USE io_files, ONLY : tmp_dir, prefix, trimcheck
USE io_global, ONLY : ionode
USE io_global, ONLY : ionode, ionode_id
USE mp, ONLY : mp_bcast
!
IMPLICIT NONE
!
@ -50,11 +48,19 @@ SUBROUTINE d3_readin()
! variables used for testing purposes
IF ( ionode ) THEN
!
CALL input_from_file ( )
!
! Read the first line of the input file
!
READ (5, '(a)', err = 100, iostat = ios) title
100 CALL errore ('d3_readin', 'reading title ', ABS (ios) )
READ (5, '(a)', iostat = ios) title
!
END IF
!
CALL mp_bcast(ios, ionode_id )
IF (ios/=0) CALL errore ('d3_readin', 'reading title ', ABS (ios) )
!
IF ( ionode ) THEN
!
! set default values for variables in namelist
!
@ -78,33 +84,37 @@ SUBROUTINE d3_readin()
!
! reading the namelist inputph
!
! Note: for AIX machine (xlf compiler version 3.0 or higher):
! The variable XLFRTEOPTS must be set to "namelist=old"
! in order to have "&end" to end the namelist
READ (5, inputph, iostat = ios)
!
READ (5, inputph, err = 200, iostat = ios)
200 CALL errore ('d3_readin', 'reading inputph namelist', ABS (ios) )
!
! Check all namelist variables
!
IF (ethr_ph.LE.0.d0) CALL errore (' d3_readin', ' Wrong ethr_ph ', 1)
IF (iverbosity.NE.0.AND.iverbosity.NE.1) &
CALL errore ('d3_readin', ' Wrong iverbosity ', 1)
IF (fildrho.EQ.' ') CALL errore ('d3_readin', ' Wrong fildrho ', 1)
IF (fild0rho.EQ.' ') CALL errore ('d3_readin', ' Wrong fild0rho ', 1)
END IF
!
CALL mp_bcast(ios, ionode_id )
IF (ios/=0) CALL errore ('d3_readin', 'reading inputph namelist', ABS (ios) )
!
IF ( ionode ) THEN
!
! reads the q point
!
READ (5, *, err = 300, iostat = ios) (xq (ipol), ipol = 1, 3)
300 CALL errore ('d3_readin', 'reading xq', ABS (ios) )
READ (5, *, iostat = ios) (xq (ipol), ipol = 1, 3)
!
lgamma = xq (1) .EQ.0.d0.AND.xq (2) .EQ.0.d0.AND.xq (3) .EQ.0.d0
tmp_dir = trimcheck (outdir)
!
END IF
!
CALL mp_bcast(ios, ionode_id )
IF (ios/=0) CALL errore ('d3_readin', 'reading xq', ABS (ios) )
!
CALL bcast_d3_input()
!
! Check all namelist variables
!
IF (ethr_ph.LE.0.d0) CALL errore (' d3_readin', ' Wrong ethr_ph ', 1)
IF (iverbosity.NE.0.AND.iverbosity.NE.1) &
CALL errore ('d3_readin', ' Wrong iverbosity ', 1)
IF (fildrho.EQ.' ') CALL errore ('d3_readin', ' Wrong fildrho ', 1)
IF (fild0rho.EQ.' ') CALL errore ('d3_readin', ' Wrong fild0rho ', 1)
!
! FIXME: workaround for filename mess - needed to find the correct
! location of files
if ( .not. lgamma) tmp_dir = TRIM(tmp_dir)//'_ph0'
@ -112,7 +122,7 @@ SUBROUTINE d3_readin()
! Here we finished the reading of the input file.
! Now allocate space for pwscf variables, read and check them.
!
CALL read_file
CALL read_file ( )
!
IF (lgamma) THEN
nksq = nks