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After recent changes, read_pseudo was overwriting and deleting PPs 

in old formats or containing unwanted characters, if the code was
running in tmp_dir. Noticed by Samuel.
This commit is contained in:
Paolo Giannozzi 2019-01-20 16:59:50 +01:00
parent 683986b507
commit 3df108f640
1 changed files with 8 additions and 7 deletions
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15
Modules/read_pseudo.f90
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@ -65,7 +65,7 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
! 2D Coulomb cutoff: modify this (at your own risks) if problems with cutoff
! being smaller than pseudo rcut. original value=10.0
CHARACTER(len=256) :: file_pseudo ! file name complete with path
CHARACTER(len=256) :: msg
CHARACTER(len=256) :: file_fixed, msg
LOGICAL :: printout_ = .FALSE., exst, is_xml
INTEGER :: iunps, isupf, nt, nb, ir, ios
INTEGER :: iexch_, icorr_, igcx_, igcc_, inlc_
@ -162,8 +162,10 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
!
IF (isupf ==-81 ) THEN
IF ( ionode ) THEN
is_xml = make_emended_upf_copy( TRIM(file_pseudo), &
TRIM(tmp_dir)//TRIM(psfile(nt)) )
file_fixed = TRIM(tmp_dir)//TRIM(psfile(nt))//'_'
!! the underscore is added to distinguish this "fixed" file
!! from the original one, in case the latter is in tmp_dir
is_xml = make_emended_upf_copy( file_pseudo, file_fixed )
END IF
!
!! error -81 may mean that file contains offending characters
@ -173,8 +175,7 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
!
IF (is_xml) THEN
!
CALL read_upf(upf(nt), rgrid(nt), isupf, &
filename = TRIM(tmp_dir)//psfile(nt) )
CALL read_upf(upf(nt), rgrid(nt), isupf, filename = TRIM(file_fixed) )
!! try again to read from the corrected file
WRITE ( msg, '(A)') 'Pseudo file '// trim(psfile(nt)) // ' has been fixed on the fly.' &
// new_line('a') // 'To avoid this message in the future, permanently fix ' &
@ -183,14 +184,14 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
CALL infomsg('read_upf:', trim(msg) )
ELSE
!
OPEN ( UNIT = iunps, FILE = TRIM(file_pseudo), STATUS = 'old', FORM = 'formatted' )
OPEN ( UNIT = iunps, FILE = file_pseudo, STATUS = 'old', FORM = 'formatted' )
CALL read_upf(upf(nt), rgrid(nt), isupf, UNIT = iunps )
!! try to read UPF v.1 file
CLOSE (iunps)
!
END IF
!
IF (ionode) ios = f_remove(TRIM(tmp_dir)//TRIM(psfile(nt)) )
IF (ionode) ios = f_remove( file_fixed )
!
END IF
!