Program dpot
This program computes the static potential and diagonalizes it to obtain the
piecewise diabatic radial potentials.
Input data records
iugeom, iuang, iugrd, iuanrd, iustpt, iupolt, iufege
excscl, lpotct
nppx
iuvpot, iutpot
iprnfg
 Data record in the format of the data record
OrbDegn.
 Data record in the format of the data record
EngForm.
iChrgMolec
nrlast
or if nrlast < 0
nrlast, (rlast(i), i = 1, abs(nrlast))
 If
nrlast >= 0
rlastx
symtps
, repeatedly read until symtps = 'End '
Data records from data file

TotalAsymp,

optional, form of the asymptotic potential.
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'
.