Program asypol

This program reads in a potential which has the incorrect asymptotic form and joins it to the correct asymptotic form. The basic approach is to use switch from the asymptotic form to the local density form near the nuclei where the asymptotic form is more attractive than the local density form.

Input data records

  1. iugeom, iuang, iugrd, iuanrd, iupoll, iupolt
  2. iprnfg
  3. Data record in the format of the data record AsyPol.

Definition of the input variables

input unit with molecular geometry information.
input unit with angular grid information.
input unit with radial grid information.
input unit with information about l cutoff regions.
input unit with the correlation potential.
output unit with the V_(CP) potential.
integer, print flag.

The two potentials are matched by a switching funtion of the form

   W(x) = ----------------------- + B*exp(-((2*ASwitch)^(2/3))*(x^2))

where x is the displacement from the swithcing point and ASwitch is chosen so that when x = SwitchD, W = 0.9. The weight function is used to smothly transform the slopes between the two functions. The value of B is chosen so that the functions then match.

Output data records written to data file