
                 B O U N D
 
	NOTE: While many of the outer region codes have being updated to take
	      advantage of the Partitioned R-Matrix method, these code changes
	      have not being applied to bound. This may cause errors when bound
	      is run using support code (like outerio.f) that has being updated
	      to a Partitioned R-Matrix version.


      BOUND takes pre-procesed data from INTERF (and optionally VIBRMT)
      then outputs the coefficients of bound state wavefunctions. The
      asymptotic codes RPROP and CFASYM are called and require their own
      namelist input (see below). If BOUND is being used in conjunction
      with VIBRMT to produce vibrationally results then
      namelist input for VIBINI is also required (see below)
      (this has not yet been tested)
 
      Input files:
        Target and channel data                 (on unit LUCHAN)
        Fixed nuclei R-matrix data              (on unit LURMT )
       (Vibration and dissociation channel data (on unit LUVCHN))
       (Non-adiabatic R-matrix data             (on unit LUNRMT))
 
      Output files:
        Bound state coefficients                 (on unit LUBND )
 
 
      The following PARAMETERs are used to define array dimensions
 
      MAXFCH =100  maximum number of fixed nuclei scattering channels
      MAXTGT = 20  maximum number of target electronic states
      MAXPTS = 30  maximum number of geometries
      MAXPOL = 20  maximum number of non-adiabatic R-matrix poles
 
 
      Namelist input /BOUNDIN/
 
        The format of the following is
       (Name, Type, Dimension, Default, Limits, ! description)
        Unless specified otherwise, the default value applies to all
        elements of array variables.
 
 
        BBLOCH   R   1          0.    [:]
           ! Coefficient in electronic Bloch operator
 
        BIGB     R   1          0.    [:]
           ! Coefficient in nuclear Bloch operator
 
        DINC      R   1     2.D-6     [0.:]
           ! change in energy (Ryd) used to calculate the energy
             derivatives of matrices
 
        GUTOT    I   1                [-1:1]
           ! G/U symmetry of total system
 
        IBC      I   1          1     [0:1]
           ! if 1 then bound state coefficients are calculated
 
        ICFORM   C   1         'U'   ['U'|'F']
           ! format flag for channel dataset, 'F' for formatted, 'U' for
             unformatted
 
        IDGRID    I   1          0    [0|1]
           ! for q.d. searches the code tries to make a sparse grid
           to search over.  This may be dissabled by setting IDGRID=1
 
        INRFRM   C   1         'U'   ['U'|'F']
           ! Formatted/unformatted switch for unit LUNRMT
 
        IPFORM   C   1         'U'   ['U'|'F']
           ! Formatted/unformatted switch for unit LUBND
 
        IPRNT    I   6          0    [0|1]
           ! Debug print switches :
             In each case -1 gives less than the default output and +1
             more than the default
                 (1) =1 Print all input data
                 (2) =1 Print vibrational wavefuction data
                 (3) =1 Debug output in dissociating channels
                 (4)  not used
                 (5) =1 Print R-matrices
                 (6) =1 Print all output data (bound state
                        coefficients and the file headers)
 
        IQDT      I   1          1    [0|1]
           ! switch for search over quantum defect number.  If IQDT=1
             a q.d. search is made otherwise a search over energy
             is made
 
        IRAFNOS  I   1         200   [1:]
           ! Number of points used for integration of outer region
             functions in asymptotic region.  This is required for
             normalisation
 
        IRFORM   C   1         'U'   ('U'|'F')
           ! format flag for R-matrix dataset, 'F' for formatted, 'U' for
             unformatted
 
        ISMAX    I   1          -1    [0:]
           ! maximum multipole to be used in the expansion of the
             long range potentials (note that if either ALPHA0 or ALPHA2
             is non-zero then ISMAX must be at least 3)
 
        IVCFRM   C   1         'U'   ['U'|'F']
           ! Formatted/unformatted switch for unit LUVCHN
 
        IWRITE   I   1          6    [1:]
           ! logical unit for printed output
 
        LUBND    I   1         11     [1:]
           ! logical unit for bound state coefficients
 
        LUCHAN   I   1         10    [1:]
           ! logical unit for input channel and target datasets
 
        LUNRMT   I   1         29     [1:]
           ! Logical unit holding non adiabatic R-matrix data
 
        LURMT    I   1         21    [1:]
           ! logical unit holding input R-matrix poles and amplitudes
             together with multipole expansion of asymptotic potentials,
             and parameterized Buttle corrections
 
        LUVCHN   I  1          28    [1:]
           ! Logical unit holding vibrational/dissociating
             channel data
 
        MDMAX    I  1          -1    [0:]
            ! maximum multipole to be retained in expansion of
              asymptotic internuclear (dissociation) potential
        MGVN     I   1               [0:]
           ! total symmetry of system
 
        NAME     C   60
           ! title for any output
 
        NBCSET     I   1          1    [0:]
           ! Set number for output bound state coefficients
 
        NBOT      I   1          1    [1:]
           ! lowest quantum number, n, required for bound state
             search (IQDT=1)
 
        NBOUND   I   1          1     [1:]
           ! ABS(NBOUND) is the number of bound states searched for
 
        NCHSET    I   MAXPTS     1,2,.[0:]
           ! set numbers of required channel dataset(s)
 
        NGEOM     I   1          1    [1:]
           ! number of target geometries
 
        NGRID     I   1         20    [1:]
           ! number of divisions of energy (or q.d.) grid.  For q.d.
           searches the default should be sufficient, but for IQDT.NE.1
           or for neutral systems, a MUCH larger number must be used
 
        NNEWT     I   1         30    [1:]
           ! number of appications of Newton's method to locate pole
 
        NNRSET    I   1          1    [1:]
           ! Set number for input non-adiabatic R-matrix data
 
        NPOINTS   I   1         240   [1:]
           ! Number of points used for integration of outer region
             functions in intermediate region.  This is required for
             normalisation
 
        NPOLE    I   1          0    [0:]
           ! number of R-matrix poles which have be treated non-
             adiabatically in the vibrational motion code (VIBRMT).
             This parameter is not required for fixed nuclei (or
             adiabatic nuclei) calculations
 
        NRMSET    I   MAXPTS     1,2,.[0:]
           ! set number of required R-matrix dataset(s)
 
        NRQUAD    I   1          0    [1:]
           ! number of quadrature points for integrals in adiabatic
             approximation ( if =0 then code decides)
 
        NTOP      I   1         10    [1:]
           ! highest quantum number, n, required for bound state
             search (IQDT=1)
 
        NVCSET    I   1          1    [1:]
           ! Set number for input vibrational/dissociating channel
             data
 
        NVTARG    I MAXTGT       1    [1:]
           ! number of vibrational levels for each target state
 
        R         R   NGEOM           [0.:]
           ! internuclear separations
 
        RAFEND    R   1         200.  [0:]
           ! End point for integration of outer region functions in
             asymptotic region; needed for normalisation
 
        STOT      I   1               [1:]
           ! spin multiplicity of total system
