Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aaha_v1_0.gz(41 Kbytes)|
|Manuscript Title: A general program to calculate atomic continuum processes using the R- matrix method.|
|Authors: K.A. Berrington, P.G. Burke, J.J. Chang, A.T. Chivers, W.D. Robb, K.T. Taylor|
|Program title: RMATRX STG1|
|Catalogue identifier: AAHA_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 8(1974)149|
|Programming language: Fortran.|
|Computer: ICL 1906A.|
|Operating system: GEORGE 4.|
|RAM: 118K words|
|Word size: 24|
|Keywords: Atomic physics, Electron-atom scattering, Electron-ion scattering, Photoionization, Polarizability, R-matrix, Continuum, Bound, Pseudo potential, De vogelaere's method, Radial integrals, Rk integrals, Scattering, Photon.|
|Classification: 2.4, 2.5.|
|AAHB_v1_0||RMATRX STG2||CPC 8(1974)150|
|AAHC_v1_0||RMATRX STG3||CPC 8(1974)150|
|AAHE_v1_0||A NEW VERSION OF BASFUN||CPC 8(1974)152|
|ACQB_v1_0||P SHELL C.F.P.||CPC 1(1969)15|
|ACQC_v2_0||A NEW D SHELL CFP||CPC 6(1973)88|
|ACQL_v2_0||WEIGHTS NEW VERSION||CPC 2(1971)180|
|ACQL_v2_0||0001 ADAPT WEIGHTS FOR ONE PART||CPC 7(1974)318|
|AAGD_v2_0||A NEW VERSION OF NJSYM||CPC 8(1974)151|
|AAKF_v1_0||REDUCED TENSOR MATRIX ELEMENTS||CPC 6(1973)132|
|ACRK_v1_0||ASYM VERSION FOR ICL 1900||CPC 5(1973)416|
|AAHF_v1_0||A NEW VERSION OF RMATRX STG1||CPC 14(1978)367|
|AANR_v1_0||RMATRX STG1R||CPC 25(1982)347|
Nature of problem:
This program calculates all one-electron, two electron and multipole radial integrals involving the bound and continuum orbitals necessary to enable electron atom or ion scattering, photoionization or frequency dependent polarizabilities to be calculated for a general atomic system. The bound orbitals are specified analytically. The continuum orbitals are calculated by the program. The integrals are stored on a permanent tape or disc file for use by RMATRX STG2.
The continuum orbitals are determined by integrating numerically a differential equation with a given potential using de Volgelaere's method and subject to R-matrix boundary conditions. The one-electron integrals and the multipole integrals are evaluated numerically using Simpson's rule. The RK integrals are determined by solving a different- ial equation and then using Simpson's rule.
Up to 5 bound orbitals and 20 continuum orbitals for each angular momentum can be included. More orbitals can be included by recompling with larger dimensions. Certain arrays which contain the radial integrals may have to have their dimensions increased for large runs.
The running time depends approximately on the square of the number of bound orbitals, on the square of the number of continuum orbitals for each angular momentum and on the number of continuum angular momenta. The test run took 500 s on the ICL 1906A which is equivalent to about 50 s on the IBM 370/195.
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|