DDE file

The DDE file contains information about the logarithmic derivatives of the AE (i.e. exact) wave functions

$$x^{\rm AE}_{l\epsilon}(r) = \frac{{\rm d}\phi^{\rm AE}_{l\e... ...\frac{{\rm d}}{{\rm d}r} {\rm ln}\phi^{\rm AE}_{l\epsilon}(r),$$ (56)

and the pseudo wave functions. The DDE file is written by the fourpot3 program. The first line contains a comment, the second line the number of energies $N_{\rm E}$ for which the logarithmic derivatives were calculated. After the line

Core Pot   L  =         .00000   -.34032

$N_{\rm E}+1$ data pairs follow. The first control line ("Core Pot ...") contains the l-quantum number and the reference energy in Rydberg. The first value of each data pair, following the control line, supplies the energy, the second value the logarithmic derivative of the AE l wave function. Information about the non-separable pseudopotential follows after the line

Potential  L  =         .00000   -.34032

information about the factorized Kleinman-Bylander or ultrasoft pseudopotential is printed after the lines

KBPotential  L  =      4.00000    .00000

A program for plotting the data points exists. This program is called

drawdde

and requires erlgraph. No support for erlgraph will be given by our institute so do not ask for support. If you want to make plots you can copy the program and change it to use your own plot routines.