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] adax_v1_0.gz(69 Kbytes)
Manuscript Title: Automatic generation of analytical matrix elements for electron-atom scattering.
Authors: E.J. Mansky, M.R. Flannery
Program title: Vij
Catalogue identifier: ADAX_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 88(1995)278
Programming language: Fortran.
Computer: IBM RS/6000 model 520.
Operating system: AIX 3.1.7, HP-UX 8.07, 9.01.
RAM: 4K words
Word size: 32
Peripherals: disc.
Keywords: Atomic physics, Scattering, Electron, Interaction matrix Elements, Inelastic, Analytical electron-atom, Matrix elements, Hartree-fock, Frozen-core, Wave functions.
Classification: 2.4, 2.7.

Nature of problem:
Generation of individual or complete sets of analytical interaction matrix elements for use in electron-atom scattering codes.

Solution method:
The core of the present program is a generalization of a hydrogenic interaction matrix elements code of Jamieson [1] which has been extended to deal with both electron-hydrogen and electron-helium interaction matrix elements. In the case of He, the Hartree-Fock frozen-core wavefunctions of Cohen and McEachran and co-workers [2,3] are used in the representation of the Slater form of the two-electron wavefunctions required in the matrix element calculation.

There are no limits on the number of individual matrix elements which be generated at a given time. In generating complete sets of matrix elements the program is limited to orbitals with principal quantum number n<=6. The restriction n<=6 can be relaxed for H, but cannot at present be relaxed for He due to the use of the frozen-core Hartree-Fock wavefunctions [2,3].

Running time:
between 4 and 24 seconds

[1] M.J. Jamieson, Comp. Phys. Commun. 1(1970)437.
[2] M. Cohen and R.P. McEachran, Proc. Phys. Soc. 92(1967)37.
[3] R.P. McEachran and M. Cohen, J. Phys. B: At. Mol. Phys. 2(1969)1271.