Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] ably_v1_0.gz(10 Kbytes) | ||
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Manuscript Title: General subroutines for calculation of atomic and molecular two-
centre integrals. | ||

Authors: J.P. Hansen | ||

Program title: ALAIN | ||

Catalogue identifier: ABLY_v1_0Distribution 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. | ||

Restrictions: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. |

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