Command GetDPot
Comand format
GetDPot
or
GetDPotPos
This command computes the adibatic potential used in resonance searches. The potential is
computed out to RMax. The form GetDPotPos is for positron scattering.
If the PlotData file has been defined then the potential is also written to that file.
If the potential is written out, the units are Angstroms for the distance and eV for the energy.
Data records used
-
LMaxA,
used to control the number of radial adiabatic potentials computed.
-
ScatContSym,
the IR for which the adiabatic potential is computed.
-
RMax,
maximum value of r (in Amgstroms) in the adiabatic potential.
-
DPotEng,
energy in eV at which to calculate the local exchange potential.
Optional data records used
-
Label,
used it the text written to
PlotData.
-
DPotL
This is an integer that specifies the value of that is used in selecting the partial waves
when an atom is being considered. When studying an atom, DPot requires
the atom to be at the origin. The default value is the value of l found in the lowest
partial wave of the symmetry being considered.
-
DPotM
This is an integer that specifies the value of m that is used in selecting the partial waves
when a linear molecule or an atom is being considered. When studying a linear molecule, DPot requires
that the molecular axis coincides with the z axis. The default value is the value of m
found in the lowest partial wave of the symmetry being considered.
-
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.
-
PlotDataGrid,
controls the radial grid that is used to write the adibatic potential. If present then
the full radial grid is used, otherwise a more limited number of points are written.
Examples of use