Programs in Physics & Physical Chemistry
|[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.|
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.
The Fourier transform method suggested by Sin Fai Lam.
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.
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.
The test run required about 78 s of CPU time.
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