Command PhIonPlaneWv
Command format
PhIonPlaneWv
Energy1 Energy2 ...
or
PhIonPlaneWvN
EnergyStart EnergyStep NumberofEnergies
This command computes the photoionization or photodetachment dipole matrix elements plane waves
or Coulomb waves.
The PhIonPlaneWv
form does the calculation at
a list of scattering energies (in eV). If no energies are present then the energies are
taken from the
ScatEng,
or
ScatEngN,
data record.
The PhIonPlaneWvN
form does the calculation at
a sequence of scattering energies with fixed spacing (in eV).
The symmetry of the plane waves is assumed to be the same as in the current orbital
which has been computed by the
DipoleOp
command.
If the command
FileName
has been used to define the MatrixElements
file,
then the final dipole matrix elements
are written to that file. Otherwise, the matrix elements
are written to a scratch file.
Data records used

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

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

DirProdOvlp,
transformation matrix from symmetry adapted wave functions to direct product wave functions.
This can be created using the
GenFormPhIon
or
GenFormScat
commands.
Optional data records used

FegeScale,
Optional value used to scale the local exchange potential. This can be used
to curcumvent singularities in the interative procedure.
Default value is 1.0.

LMaxK,
the maximum l used in the expansion of the
homogeneous scattering solution. This is then the maximum l for which
dipole matrix elements are computed. Note that this should be greater than or equal to
LMaxA. Default value is LMaxA2.

Orthog,
this data record controls which orbital groups the continuum function is constrained to be
orthogonal to. If it is not present then no orthogonalization is performmed.
If it is present with no integers present, then orthogonalization
will be performmed with respect to all orbital groups. If a sequence of zeros and ones
are present, then orthogonalization will be performed with respect to the orbital groups
for which the value is one.
 SourceGetDataRecordDef.f90.html#PlaneWvCharge PlaneWvCharge,
if this record is present then it is used to specify the charge on the molecule
used to compute the plane wave or Coulomb waves. If it is absent, the the default
value of 0 is assumed, i.e. plane waves are used.
Examples of use