Command ViewOrb

Comand format

ViewOrb 'ExpOrb' OrbUse [OrbComponent]

or

ViewOrb 'ResWvFun' [OrbComponent]

or

ViewOrb 'DPot'

or

ViewOrb 'DPotPos'

This command takes a computed molecular orbital or resonance wave function and writes it out in a form that can be plotted. The output can be either on a Cartesian grid using the data record ViewOrbGrid, in spherical polar coordinates using the data record ViewOrbGridSph, or as partial waves using ViewOrbPartialWave

• The form with 'ExpOrb' yields an orbital that has been expanded using ExpOrb. The orbital group written out is indicated by OrbUse, and specific component that is written out is controlled by the optional parameter OrbComponent. The default value of OrbComponent is 1.
• The form with 'ResWvFun' writes out an orbital that has been created using the ResWvFun comamnd. The component of the symmetry type written out is controlled by the optional parameter OrbComponent which has a default value of 1.
• The form with 'DPot' writes out the local approximation to the scattering potential including the local exchange in units of eV. One needs to run the steps like a normal scattering calculation including GetPot and also define the data record DPotEng which gives the energy used to construct the local approximation to the exchange potential
• The form with 'DPotPos' writes out the interaction poteintial for positron scattering in units of eV.

The command FileName is used to select what is written out and where it is put.

• The file ViewOrb is where the orbital or potential is written.
• The file ViewOrbFlux is where the flux and divergence are written.
• The file ViewOrbGeom is where geometry and grid information are written.

Data records used

• ViewOrbGrid defines the Cartesian grid on which the orbital is expanded
• ViewOrbGridSph defines the spherical polar coordinateson which the orbital is expanded.
• ViewOrbPartialWave defines the partial wave expansion and radial grid to use for writting out the functions by partial waves. All partial waves with non-zero parts are written out. The partial waves are defined in terms of the real harmonics with negative vallues of m corresponding to the sine(|m|*phi) like functions and the non-negative values of m corresponding to the cosine(m*phi) like functions.
• One of ViewOrbGridSph or ViewOrbGrid or ViewOrbPartialWave must be present

Optional data records used

• FegeScale, Optional value used to scale the local exchange potential. This can be used to turn off the Fege potential with a value of 0.0 Default value is 1.0.

Examples of use

• test09 expand an orbital from ExpOrb
• test10 expand an orbital from ResWvFun and write the local static potential