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                         	program ir_spec 

*******************************************************************************
c
c       This program is designed to convert data file formats
c

c	To compile non-graphics programs use : 
c           fort77 $(OPT) ir_spec_msi.f -o ir_spec_msi 
c
        parameter (n = 4000)
        real*8 w(n), g(n),t(n)
        parameter (m = 1000)
        real*8 w0(m), r(m)
        real*8 sigma
        character*40	fname
        character*40	gname
        character*28    record	
	integer	        i,j,npts
	integer	        icolumn 
        integer         cnunit 
        parameter ( cnunit = 10 )
c
c 
      print *,'Enter Outmol Filename from DMol3:'
	 read(5,'(a40)') fname
c
        open(unit=cnunit,file=fname,status='old',form='formatted')

         print *,'Enter Number of Frequencies: '
	 read(5,*) npts 
         print *,'Enter Gaussian Width: '
	 read(5,*) sigma 
         if(sigma.lt.1) goto 3002
         do 100 j=1,100000
           read(cnunit,'(a28)',err=3000) record 
           if(record.eq.'     vibrational frequencies') then
           read(cnunit,'(a28)',err=3000) record 
c        read(cnunit,'(i3)',err=3000) npts 
        do 2000 i=1,npts
            read(cnunit,110,err=3000) w0(i), r(i) 
            print *, w0(i), r(i)
2000    continue 
        goto 120
        endif
100     continue
110     format(23x,f6.1,6x,f6.2)
120     continue
        close( unit = cnunit )
c
c
         print *,'Enter Output Filename: '
         read(5,'(a40)') gname
c
         open(unit=7,file=gname,form='formatted',
     $                            status='new',err=990)
c
         do 900 j=1,4000
           w(j)=j
           t(j)=0.0
900      continue
         do 1000 i=1,npts
           do 1100 j=1,4000
             g(j)=r(i)/sqrt(2*3.141592)/sigma
             g(j)=g(j)*exp(-(w(j)-w0(i))*(w(j)-w0(i))/(2*sigma*sigma))
             t(j)=t(j)+g(j)
1100      continue
1000      continue
         do 1200 j=1,4000
            write(7,210) w(j),t(j)
1200     continue
210      format(f12.4,' , ',f12.4)
         goto 999
3000     continue
         print *,'Error in input file'
3002     continue
         print *,'Error in Gaussian width'
         goto 999
990      continue
         print *,'Error in output file'
999      continue
c
         end