Command PhIon
Comand format
PhIon
or
PhIon1
Energy
This command computes the photoionization dipole matrix elements.
The PhIon1
form does the calculation at
the photoelectron energy Energy (in eV).
If the environment variable SaveItStem
is defined, then
the command catenates the newly computed dipole matrix elements onto the
end of the file $SaveItStem.idy
. If
$SaveItStem
is not defined then
the matrix eloements are put in
fort.60
in the main work directory.
Data records used

VCorr,
the type of correlation potential. For this command the presence or absence
of
VCorr
in the data file is used to determine how to call the scattering porgram
scatstab
.

ScatContSym,
the IR of the continuum orbital.

LMaxK,
the maximum l used in the expansion of the
homogeneous scattering solution.

IterMax,
maximum number of iterations allowed in the Pade approximant
corrections of the dipole matrix elements.

CnvgKMat,
parameter that controls the convergence of the iterative procedure.

LMaxEx,
maximum l used in the expansion of
1/r_12
in the exchange terms.

DirProdOvlp,
transformation matrix from symmetry adapted wave functions to direct product wave functions.

ScatEng,
scattering energy, in eV. This data record is not used if
Energy is defined in the command.

PrintFlag

NIntReg,
number of regions used in stabilization.

OrbDegn,
degeneracy of orbital groups.

EngForm,
potential energy formula.

EpsAsym,
optional, this data record controls where the asymptotic integration is truncated.

LocExchg,
contains the type of local exchange potential to use.

FegeEng,
this is the value of the energy parameter needed to compute the fege potential.
Only needed for the fege potential.

Orthog,
optional, this data record controls which orbital groups the continuum function is constrained to be
orthogonal to. This overides the orthogonality constraints specified in EngForm.

TotalAsymp,
optional, the form of the asymptotic potential.
Commands used
Programs used
Examples of use