Programs in Physics & Physical Chemistry
|[Licence| Download | E-mail| New Version Template] aajg_v1_0.gz(76 Kbytes)|
|Manuscript Title: A general program to calculate atomic continuum processes using the NIEM method.|
|Authors: R.J.W. Henry, S.P. Rountree, E.R. Smith|
|Program title: NIEM POTC1|
|Catalogue identifier: AAJG_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 23(1981)233|
|Programming language: Fortran.|
|Computer: IBM 3033.|
|Operating system: JES2.|
|RAM: 232K words|
|Word size: 32|
|Keywords: Atomic physics, Electron atom Scattering, Electron ion scattering, Noniterative integral Equation method.|
|AAJH_v1_0||NIEM NIES2||CPC 23(1981)233|
|AAJI_v1_0||NIEM ASYM3||CPC 23(1981)233|
|ACWN_v1_0||0001 GRN2||CPC 23(1981)233|
Nature of problem:
This program calculates all the interaction potentials involving the bound and continuum electrons necessary to enable electron atom or electron ion scattering to be calculated for a general atomic system. The bound orbitals are specified analytically. Direct potentials, the coefficients in the asymptotic expansion of the potentials, exchange coefficients, and correlation potentials are stored on a permanent tape or disc file for use by NIEM NIES2.
The one-electron integrals and the multiple integrals are evaluated numerically using the trapezoidal rule. The triangular relations are used to determine the number of coupled channels given the quantum numbers of the target and scattering states. The angular integrals are carried out using the methods of Racah algebra.
Up to 10 bound orbitals and 6 scattering channels for each total angular momentum can be included. Larger calculations can be made by recompiling with larger dimensions. Instructions on comment cards are given to enable the user to increase the dimensions. Normal output includes the dimension size currently used and the size allocated. LS coupling is assumed.
The test run took 12.4 and 42.9 s on the IBM 3033.
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