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.
iugeom, iuang, iugrd, iuanrd, iupoll, iupolt
iprnfg
iugeom
iuang
iugrd
iuanrd
iupoll
iupolt
iprnfg
The two potentials are matched by a switching funtion of the form
1+tanh(ASwitch*(x^3)) W(x) = ----------------------- + B*exp(-((2*ASwitch)^(2/3))*(x^2)) 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.