Program scatstab

This program performs the static-exchange scattering calculation with variational correction using Pade approximants.

Input data records

  1. iugeom, iuang, iugrd, iuanrd, iustpt, iupolt, iufege, iuxorb, iukmat
  2. symtps
  3. iGrnType
  4. iUDipole
  5. lna
  6. itmax
  7. cutkdf
  8. excscl, lpotct
  9. LMaxEx
  10. iprnfg
  11. NIntRegionR
  12. PntFac
  13. If iUDipole > 0 then read a data record in the format of the data record DirProdOvlp.
  14. Data record in the format of the data record OrbDegn.
  15. Data record in the format of the data record EngForm.
  16. Data record in the format of the data record ScatEng.

Data records from data file

EpsAsym,
optional data record that indicates where to truncate asymptotic integration. If this record is not present, then take iAsymCond = 1 and EpsAsym = cutkdf.
TotalAsymp,
optional, form of the asymptotic potential.
Orthog,
optional, defines which orbitals the continuum wave function should be orthogonal to. This overides the orthogonality constraints specified in the energy formulas (EngForm).

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 equal to 0, then do not read in an exchange potential. This would be the case in positron scattering. If this unit number is less than zero then read from unit abs(iufege) an assume there is only one exchange potential that does not depend on the scattering energy.
iuxorb
input unit with single center expanded orbitals. If the unit number is less than or equal to zero, then do not read in the orbitals.
iukmat
output unit for the final variational matrix elements. If this is less than or equal to zero then do not write the computed matrix elements to a file.
symtps
character string (LEN =7), the symmetry type of the continuum orbital. 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'.
iGrnType
integer, form of the Greens function to use.
iUDipole
integer flag that controls the type of calculation.
lna
integer, maximum l used in the homogeneous solutions. This thus controls the dimension of the computed variational matrix.
itmax
integer, maximum number of interations allowed in the Pade approximant sequence.
cutkdf
real number, parameter that controls the convergence of the matrix elements in the Pade sequence. See the description of the data record CnvgKMat.
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. If lpotct < 0 then include all possible terms in the expansion.
LMaxEx
integer, maximum l included in the 1/r_12 expansion of theexchange potential. If LMaxEx < 0 then include all possible terms in the expansion.
iprnfg
integer, print flag.
NIntRegionR
integer, number of stabilization regions.
PntFac
real, factor for number of points in asymptotic region. The higher the number the smaller the integrations steps. A reasonable value is 30.0.