Program dpot

This program computes the static potential and diagonalizes it to obtain the piecewise diabatic radial potentials.

Input data records

  1. iugeom, iuang, iugrd, iuanrd, iustpt, iupolt, iufege
  2. excscl, lpotct
  3. nppx
  4. iuvpot, iutpot
  5. iprnfg
  6. Data record in the format of the data record OrbDegn.
  7. Data record in the format of the data record EngForm.
  8. iChrgMolec
  9. nrlast
    or if nrlast < 0
    nrlast, (rlast(i), i = 1, abs(nrlast))
  10. If nrlast >= 0
    rlastx
  11. symtps, repeatedly read until symtps = 'End '

Data records from data file

TotalAsymp,
optional, form of the asymptotic potential.
  1. iuinn

Definition of the input variables

iugeom
input unit with geomertry.
iuang
input unit with angular grid.
iugrd
input unit with radial grid.
iuanrd
input unit with angular cutoffs.
iustpt
input unit sith static potential, if iustpt < 0 then this is positron scattering.
iupolt
input unit with correlation/polarization potential. If this unit number is ≤ 0, then do not read in a polarization potential.
iufege
input unit with local exchange potential. If this unit number is less than or equal to 0, then do not read in an exchange potential. This would be the case in positron scattering.
excscl
real number, exchange scale factor. The exchange potential is multiplied by this number.
lpotct
integer, maximum l included in the partial wave expansion of the potential.
nppx
integer, number of adibatic (actually, piecewise diabatic) potentials to compute.
iuvpot
output unit for potential in a format which is easily plotted.
iutpot
output unit for the full potential information.
iprnfg
integer, print flag.
iChrgMolec
integer, charge on the molecule.
nrlast
integer, number of piecewise diabatic regions. If nrlast < 0 then explicitly read in the regions. Otherwise, the regions are automatically determined.
rlast(i)
real, location (in atomic units) of the ends of the piecewise diabatic regions.
rlastx
real, location (in atomic units) of the end of the last piecewise diabatic region.
symtps
character string (LEN =7), the symmetry type of the continuum scattering state for which this potential is being calculated. If the last two characters of this string are spaces, then this is assumed to just the label of the IR and the last two characters are set to ' 1'.