diff --git a/flib/inpfile.f90 b/flib/inpfile.f90 index ea1a558fa..bcfbf7ea6 100644 --- a/flib/inpfile.f90 +++ b/flib/inpfile.f90 @@ -39,8 +39,9 @@ SUBROUTINE input_from_file( ) OPEN ( UNIT = unit, FILE = input_file, FORM = 'FORMATTED', & STATUS = 'OLD', IOSTAT = ierr ) ! - CALL errore( 'input_from_file', 'input file ' // TRIM( input_file ) & - & // ' not found' , ierr ) + ! TODO: return error code instead + !CALL errore( 'input_from_file', 'input file ' // TRIM( input_file ) & + ! & // ' not found' , ierr ) ! END IF ! @@ -53,6 +54,7 @@ SUBROUTINE get_file( input_file ) ! ! This subroutine reads, either from command line or from terminal, ! the name of a file to be opened + ! TODO: return error code if an error occurs ! IMPLICIT NONE ! @@ -78,9 +80,9 @@ SUBROUTINE get_file( input_file ) ELSE IF ( nargs == 1 ) then CALL getarg (1,input_file) ELSE - CALL errore( TRIM(prgname), 'too many arguments' , nargs ) + PRINT '(A,": too many arguments ",i4)', TRIM(prgname), nargs END IF RETURN -20 CALL errore( TRIM(prgname), 'reading file name' , 1 ) +20 PRINT '(A,": reading file name ",A)', TRIM(prgname), TRIM(input_file) ! END SUBROUTINE get_file diff --git a/upftools/Makefile b/upftools/Makefile index e13131c3a..d6749e98b 100644 --- a/upftools/Makefile +++ b/upftools/Makefile @@ -2,7 +2,7 @@ include ../make.sys -OBJS = write_upf.o errore.o +OBJS = write_upf.o MODS = ../Modules/kind.o ../Modules/parameters.o ../Modules/pseudo_types.o \ ../Modules/parser.o ../Modules/io_global.o ../Modules/mp_global.o \ ../Modules/mp.o ../Modules/parallel_include.o ../Modules/constants.o diff --git a/upftools/any2upf.f90 b/upftools/any2upf.f90 index 4a523bf6f..f92559733 100644 --- a/upftools/any2upf.f90 +++ b/upftools/any2upf.f90 @@ -36,8 +36,8 @@ program mypp2upf close (unit=2) stop -20 call errore ('mypp2upf', 'Reading pseudo file name ', 1) - +20 write (6,'("mypp2upf: error reading pseudopotential file name")') + stop end program mypp2upf module mypp @@ -60,8 +60,8 @@ subroutine read_mypp(iunps) ! ---------------------------------------------------------- ! return -100 call errore ('read_mypp', 'Reading pseudo file', 100 ) - +100 write (6,'("read_mypp: error reading pseudopotential file")') + stop end subroutine read_mypp ! ---------------------------------------------------------- diff --git a/upftools/errore.f90 b/upftools/errore.f90 deleted file mode 100644 index 77872ab7b..000000000 --- a/upftools/errore.f90 +++ /dev/null @@ -1,9 +0,0 @@ - -subroutine errore(a,b,n) - character(len=*) :: a,b - - if (n.ne.0) then - write(6,'(//'' program '',a,'':'',a,''.'',8x,i8,8x,''stop'')') a,b,n - stop - end if -end subroutine errore diff --git a/upftools/fhi2upf.f90 b/upftools/fhi2upf.f90 index 1ef55c3b6..8034d79ff 100644 --- a/upftools/fhi2upf.f90 +++ b/upftools/fhi2upf.f90 @@ -39,8 +39,8 @@ program fhi2upf close (unit=2) stop -20 call errore ('fhi2upf', 'Reading pseudo file name ', 1) - +20 write (6,'("fhi2upf: error reading pseudopotential file name")') + stop end program fhi2upf module fhi @@ -90,7 +90,8 @@ subroutine read_fhi(iunps) lmax_ = lmax_ - 1 if (lmax_+1 > Nl) then - call errore('read_fhi','too many l-components',1) + write (6,'("read_fhi: too many l-components...stopping")') + stop end if do i=1,10 @@ -105,7 +106,8 @@ subroutine read_fhi(iunps) if ( l > 0) then if (comp(l)%nmesh /= comp(0)%nmesh .or. & comp(l)%amesh /= comp(0)%amesh ) then - call errore('read_fhi','different radial grids not allowed',i) + write(6,'("read_fhi: different radial grids not allowed...stopping")') + stop end if end if mesh = comp(l)%nmesh @@ -126,7 +128,8 @@ subroutine read_fhi(iunps) do i=1,mesh read(iunps,*,end=10, err=20) r, rho_atc_(i), drhoc, d2rhoc if ( abs( r - comp(0)%grid(i) ) > 1.d-6 ) then - call errore('read_fhi','radial grid for core charge?',i) + write(6,'("read_fhi: radial grid for core charge? stopping")') + stop end if end do nlcc_ = .true. @@ -140,9 +143,11 @@ subroutine read_fhi(iunps) ! ---------------------------------------------------------- return ! -20 call errore('read_fhi','error reading core charge',i) +20 write(6,'("read_fhi: error reading core charge")') + stop ! -100 call errore ('read_fhi', 'Reading pseudo file', 100 ) +100 write(6,'("read_fhi: error reading pseudopotential file")') + stop end subroutine read_fhi diff --git a/upftools/rrkj2upf.f90 b/upftools/rrkj2upf.f90 index 5e15ebb9a..d99c0212e 100644 --- a/upftools/rrkj2upf.f90 +++ b/upftools/rrkj2upf.f90 @@ -37,7 +37,8 @@ program rrkj2upf close (unit=2) stop -20 call errore ('rrkj2upf', 'Reading pseudo file name ', 1) +20 write (6,'("rrkj2upf: error reading pseudopotential file name")') + stop end program rrkj2upf @@ -149,7 +150,8 @@ subroutine read_rrkj(iunps) ! ---------------------------------------------------------- ! return -100 call errore ('read_rrkj', 'Reading pseudo file', 100 ) +100 write (6,'("read_rrkj: error reading pseudopotential file")') + stop end subroutine read_rrkj diff --git a/upftools/uspp2upf.f90 b/upftools/uspp2upf.f90 index 1fe70e614..7bb6f3eaf 100644 --- a/upftools/uspp2upf.f90 +++ b/upftools/uspp2upf.f90 @@ -36,6 +36,7 @@ program uspp2upf close (unit=2) stop -20 call errore ('uspp2upf', 'Reading pseudo file name ', 1) +20write (6,'("uspp2upf: error reading pseudopotential file name")') + stop end program uspp2upf diff --git a/upftools/vanderbilt.f90 b/upftools/vanderbilt.f90 index 96c786880..326ff5dd1 100644 --- a/upftools/vanderbilt.f90 +++ b/upftools/vanderbilt.f90 @@ -303,7 +303,8 @@ subroutine convert_uspp else if (exfact.eq. 5) then iexch=1; icorr=4; igcx=3; igcc=4 ! Perdew-Becke-Erkerhof else - call errore('convert','Wrong xc in pseudopotential',1) + write (6,'("convert: wrong xc in pseudopotential ",f12.6)') exfact + stop end if allocate (r(mesh), rab(mesh)) diff --git a/upftools/vdb2upf.f90 b/upftools/vdb2upf.f90 index ed73721ab..cddc4dda8 100644 --- a/upftools/vdb2upf.f90 +++ b/upftools/vdb2upf.f90 @@ -36,5 +36,6 @@ program vdb2upf close (unit=2) stop -20 call errore ('vdb2upf', 'Reading pseudo file name ', 1) +20 write (6,'("vdb2upf: error reading pseudopotential file name")') + stop end program vdb2upf diff --git a/upftools/write_upf.f90 b/upftools/write_upf.f90 index 51ec11d8b..011283ce8 100644 --- a/upftools/write_upf.f90 +++ b/upftools/write_upf.f90 @@ -123,8 +123,9 @@ end subroutine write_upf write (ounps, '(a10)', err = 100, iostat = ios) "" return -100 call errore ('write_pseudo_comment', 'Writing pseudo file', abs ( & - ios)) +100 write(6,'("write_pseudo_comment: error writing pseudopotential file")') + stop + end subroutine write_pseudo_comment ! @@ -157,8 +158,8 @@ end subroutine write_upf write (ounps, '(a5,t24,a)', err = 100, iostat = ios) "US", & "Ultrasoft pseudopotential" else - call errore ('write_pseudo_header',& - 'Unknown PP type: '//pseudotype, 1) + write(6,'("write_pseudo_header: unknown PP type ",A)') pseudotype + stop endif write (ounps, '(l5,t24,a)', err = 100, iostat = ios) nlcc , & "Nonlinear Core Correction" @@ -182,8 +183,9 @@ end subroutine write_upf !---> End header writing write (ounps, '(a12)', err = 100, iostat = ios) "" - return -100 call errore ('write_pseudo_header','Writing pseudo file', abs(ios) ) + return +100 write(6,'("write_pseudo_header: errore writing pseudopotential file")') + stop end subroutine write_pseudo_header @@ -214,7 +216,8 @@ end subroutine write_upf return -100 call errore ('write_pseudo_rhoatom','Writing pseudo file',abs(ios)) +100 write(6,'("write_pseudo_mesh: errore writing pseudopotential file")') + stop end subroutine write_pseudo_mesh @@ -240,7 +243,8 @@ end subroutine write_upf write (ounps, '(a10)', err = 100, iostat = ios) "" return -100 call errore ('write_pseudo_nlcc', 'Writing pseudo file', abs (ios)) +100 write(6,'("write_pseudo_nlcc: errore writing pseudopotential file")') + stop end subroutine write_pseudo_nlcc ! @@ -262,9 +266,10 @@ end subroutine write_upf ( vloc0(ir), ir = 1, mesh ) write (ounps, '(a11)', err = 100, iostat = ios) "" return -100 call errore ('write_pseudo_local', 'Writing pseudo file', abs(ios) ) - end subroutine write_pseudo_local +100 write(6,'("write_pseudo_local: errore writing pseudopotential file")') + stop + end subroutine write_pseudo_local ! !--------------------------------------------------------------------- subroutine write_pseudo_nl (ounps) @@ -342,7 +347,8 @@ end subroutine write_upf write (ounps, '(a14)', err = 100, iostat = ios) "" return -100 call errore ('write_pseudo_nl', 'Writing pseudo file', abs (ios) ) +100 write(6,'("write_pseudo_nl: errore writing pseudopotential file")') + stop end subroutine write_pseudo_nl @@ -371,7 +377,9 @@ end subroutine write_upf write (ounps, '(a11)', err = 100, iostat = ios) "" return -100 call errore ('write_pseudo_pswfc', 'Writing pseudo file', abs(ios) ) +100 write(6,'("write_pseudo_pswfc: errore writing pseudopotential file")') + stop + end subroutine write_pseudo_pswfc ! !--------------------------------------------------------------------- @@ -393,7 +401,9 @@ end subroutine write_upf write (ounps, '(a13)', err = 100, iostat = ios) "" return -100 call errore('write_pseudo_rhoatom','Writing pseudo file',abs(ios)) +100 write(6,'("write_pseudo_rhoatom: errore writing pseudopotential file")') + stop + end subroutine write_pseudo_rhoatom !---------------------------------------------------------------------