Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aczv_v1_0.gz(7 Kbytes)
Manuscript Title: Subroutines for the evaluation of exchange integrals in the impact parameter formulation of atomic charge transfer collisions.
Authors: C.J. Noble
Program title: REXMAT
Catalogue identifier: ACZV_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 19(1980)327
Programming language: Reduce2.
Computer: IBM 370/165.
Operating system: OS/MVT RELEASE 21.7.
RAM: 540K words
Word size: 8
Keywords: Molecular physics, Integrals exchange, Fourier transform, Impact parameter, Collisions, Algebraic manipulation.
Classification: 16.10.

Nature of problem:
The impact parameter description of atomic charge transfer collisions using Slater-type orbitals as basis functions requires the computation of two-centre one-electron exchange integrals. The program REXMAT is designed to perform part of the algebra necessary to obtain these integrals in the form of one-dimensional integrals which may easily be evaluated numerically.

Solution method:
The Fourier transform method suggested by Sin Fai Lam.

Restrictions:
Certain modifications to the code REXMAT will be necessary if orbital angular momenta greater than 3 are to be considered. Comment statements within the source deck contain suggestions for such extensions.

Unusual features:
The output from the program is produced in a form which can be incorporated either directly or with a minor amount of editing into the FORTRAN program IPEXMAT described in the previous program summary.

Running time:
The test run required about 78 s of CPU time.