Program vmsce

This program calculates the modified semiclassical exchange potential for use as a local approximatin to the exact exchange potential. Which potential is computed, either the semiclassical or the modified semiclassical exchange, is controled by the value of the input variable imsce.

The references for the semiclassical and modified semiclassical potentials are:

Input data records

  1. iuang, iugrd, iuanrd, iuden, iufege, iustpt, iupol
  2. imsce
  3. nengv, (engv(i), i = 1, nengv)

Definition of the input variables

iuang
Input unit with angular grid information
iugrd
Input unit with radial grid information
iuanrd
Input unit with information about l cutoff regions
iuden
Input unit with electron density
iufege
Output unit with fege exchange potential
iustpt
Input unit with the static potential
iupol
Input unit with the polarization potential. If iupol <= 0 then do not use the polarization potential.
imsce
This is the flag that controls the type of exchange potential that is computed. If imsce >0 then compute the modified semiclassical exchange potential, otherwise just compute the original semiclassical exchange potential.
nengv
Number of energies to read in and compute
engv(i)
Scattering electron kinetic energy in eV