PAD Suite Program Code
These are the working versions available for the three programs in the PAD
suite. All are based on the original codes from X. Chen and
D. K. Saldin reported in Computer Physics Communications 112 (1998).
See the short descriptions for each program.
Preparation of Input Data for Cluster Calculation
Sorting algorithms are used to arrange atoms by their symmetry groups and
into a series of concentric shells, creating the cluster.
- include.out is generated with parameter information required by PAD2 and PAD3
- phs-rt.out is generated with atomic scattering phase shifts at room temperature
- cluster.out is filled with the concentric-shell cluster
- fort.31 is generated with two listings. The first numbers the atoms used
and gives the radius of each atom. The second lists the maximum radius
for each of the concentric shells created and the maximum angular
momentum expansion term required to "fully" converge that shell.
Multiple Scattering Cluster Calculation
Evaluate the scattering matrix that relates the wavefunction of an electron immediately
after its emission from an atomic core to the wavefield that may be detected outside a
tot.dat is filled with the cluster scattering matrix
Evaluation of Angle-Resolved Intensities
Calculate the diffraction intensities capable of being measured in a variety of
different experimental configurations.
pattern.dat is filled with the diffraction pattern as theta,phi,intensity
Running the Code Suite
An example batch script of how to run the three programs.
Created: January 03, 2002 --- Last Updated: January 03, 2002
By Mark D. Pauli