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[Licence| Download | New Version Template] ably_v1_0.gz(10 Kbytes)
Manuscript Title: General subroutines for calculation of atomic and molecular two- centre integrals.
Authors: J.P. Hansen
Program title: ALAIN
Catalogue identifier: ABLY_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 58(1990)217
Programming language: Fortran.
Computer: SUN 3/50.
Operating system: UNIX.
RAM: 438K words
Word size: 7
Keywords: Molecular physics, Atomic, Transfer charge, Two-centre, Integrals, Fourier transform Impact parameter, Collisions, Symbolic manipulations.
Classification: 16.10.

Nature of problem:
Calculation of two-centre overlap and coupling elements for atomic and molecular purposes based on the Fourier transform method.

These are in principle only restricted by the computer memory. Integrals of quantum numbers up 1,m <= 3 has been tested by the present array sizes

Unusual features:
Algebraic manipulation techniques are programmed in Fortran for direct inclusion in larger numerical codes.

Running time:
The first test example required 0.9 CPU seconds. The second test example required 58 CPU seconds.