General Description of the Tasks 1-4

The four numerical computer programs are derived from real codes used in atomic collision theory. Here they are used in simplified context.

(a.) Program to calculate M.E. between 2 hydrogenic states Analytic expression can be derived, but this is a fully numerical code.
This code evaluates integrals. gbind.f Task 1
(b.) In the molecular theory, we can use a matrix formulation of the problem. Then we need to diagonlize the hamilton matrix.
This code diagonalizes matrices.
sjacob.f Task 2 and 3
(c.) The time-dependent Schr. equation transforms into a system of coupled differential equations. These are solved numerically by Runge-Kutta method. This code solves the TDSE by this method.
runge.f Task 2 and 3
(d.) The time-dependent Schr. equation, as under point (c.). Here the program is modified to reflect the impact parameter dependence, as in real calculations. Task 4

All the four codes are adjusted to read and write the data in a form suitable for simple use in other programs. It is also possible to modify the codes, since they are relatively well documented.
Purpose of the tasks ...... Time Schedule, all activities...... Task 5

Index