corrected use statement

src/input.f90

@@ -10,7 +10,7 @@ subroutine input(tstep,tmax,ntraj,iseed,etemp,Tinit,
  use cidcommon
  use common1 
  use newcommon
- use print_output, only: qcstring
+ use qcxms_info, only: qcstring
  use xtb_mctc_accuracy, only: wp
  use xtb_mctc_convert
  implicit none

src/read_coordinates.f90

@@ -93,38 +93,45 @@ subroutine rd(init,fname,nuc,xyz,iat)
  tmcoord = .false.
 
  ! this is not yet finished
-start: if ( init ) then
- inquire(file='coord',exist=ex)
+!start: if ( init ) then
+! inquire(file='coord',exist=ex)
+!
+!exst: if ( ex ) then
+! fname = 'coord'
+!
+! else ! get argument line input file or give file name
+!
+! call get_command_argument(1, value=xyzfile, status=check)
+! fname = xyzfile
+!
+! if (check > 0 ) then
+! write(*,*) '- Which input file ? - '
+! read(*,'(a)') xyzfile
+!
+! if (xyzfile /= ' ') then 
+! tmcoord = .false.
+! fname = xyzfile
+! write(*,*) ' Reading input file : ', fname
+! else
+! stop '- No input provided - E X I T - '
+! endif
+!
+! endif 
+!
+! endif exst
+!
+! endif start
+
+! if (fname == 'coord') tmcoord = .true.
 
+ inquire(file='coord',exist=ex)
 exst: if ( ex ) then
  fname = 'coord'
 
  else ! get argument line input file or give file name
-
- call get_command_argument(1, value=xyzfile, status=check)
- fname = xyzfile
-
- if (check > 0 ) then
- write(*,*) '- Which input file ? - '
- read(*,'(a)') xyzfile
-
- if (xyzfile /= ' ') then 
- tmcoord = .false.
- fname = xyzfile
- write(*,*) ' Reading input file : ', fname
- else
- stop '- No input provided - E X I T - '
- endif
-
- endif 
-
+ stop ' - No coord file available - E X I T - '
  endif exst
 
- endif start
-
- ! this check is important for '.not. init' call 
- if (fname == 'coord') tmcoord = .true.
-
  open(file=fname, newunit=io_coord, status='old', iostat=io_error)
 
  if (io_error > 0) then
@@ -138,7 +145,7 @@ subroutine rd(init,fname,nuc,xyz,iat)
 
  ! either turbomole coord file or xyz file
 
- if (tmcoord) then
+! if (tmcoord) then
  do
  read(io_coord,'(a)',iostat=iocheck)line
  if (iocheck < 0) exit
@@ -162,29 +169,29 @@ subroutine rd(init,fname,nuc,xyz,iat)
 
  enddo
 
- else ! no coord file (here we take xyz)
- read(io_coord,*) nuc
- read(io_coord,*)
-
- if (.not. init) then
-
- nuc = 0
- do
- read(io_coord, '(a)',iostat=iocheck) line
- if (iocheck > 0) stop 'error in xyz file'
- if (iocheck < 0) exit ! EOF
-
- nuc=nuc+1
-
- call readl(line,xx,nn)
- iat(nuc)=toNumber(line)
- xyz(1,nuc)=xx(1)*aatoau
- xyz(2,nuc)=xx(2)*aatoau
- xyz(3,nuc)=xx(3)*aatoau
-
- end do
- endif
- endif
+! else ! no coord file (here we take xyz)
+! read(io_coord,*) nuc
+! read(io_coord,*)
+!
+! if (.not. init) then
+!
+! nuc = 0
+! do
+! read(io_coord, '(a)',iostat=iocheck) line
+! if (iocheck > 0) stop 'error in xyz file'
+! if (iocheck < 0) exit ! EOF
+!
+! nuc=nuc+1
+!
+! call readl(line,xx,nn)
+! iat(nuc)=toNumber(line)
+! xyz(1,nuc)=xx(1)*aatoau
+! xyz(2,nuc)=xx(2)*aatoau
+! xyz(3,nuc)=xx(3)*aatoau
+!
+! end do
+! endif
+! endif
 
  close(io_coord)