Command PhIonPlaneWv

Command format

PhIonPlaneWv Energy-1 Energy-2 ...

or

PhIonPlaneWvN Energy-Start Energy-Step Number-of-Energies

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

• 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 LMaxA-2.
• 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.
• 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