Command GetDPot
Comand format
GetDPot
This comand creates the local potential in a form suitable for use by the S matrix
pole searching program. The potential is represented by a series of piecewise diabatic radial
regions. In the limit that many regions are used (large values of NIntReg
) the
potential effectively becomes the adibatic potential. The value of the adibatic potential
depends on the symmetry of the continuum function (as specified by DPotSym
).
The value of DPotRMax
must be less than or equal to the cutoff of the
radial grid as specified by RMax
. GetDPot
is run after
GetPot
,
which computes all of the components of the local potential.
The potential is written onto two units. The form written to fort.79
is used
by subseqeunt programs and the form written to fort.80
is appropriate
for importing into a program such as Excel for plotting.
Data records used

NAbPw,
number of adibatic partial waves used to represent the potential.

PrintFlag

OrbDegn,
degeneracy of orbital groups.

EngForm,
potential energy formula.

NIntReg,
number of diabatic regions used.

DPotRMax,
maximum value of r (in atomic units) used in local potential.

DPotEng,
contains the energy (in eV) at which to compute the model local exchange potential.
This record contains an integer which must be 1 and the energy.

DPotSym,
IR of the continuum orbital.

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

VCorr,
the type of correlation potential. For this command the value of VCorr is only
significant if one is doing one of the semiclassical exchange potentials.
For more information see the description of
vmsce
.

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

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