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Programs in Physics & Physical Chemistry



Manuscript Title: BSR: B-spline atomic R-matrix codes
Authors: Oleg Zatsarinny
Program title: BSR
Catalogue identifier: ADWY_v1_0 Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 174(2006)273
Programming language: FORTRAN 95.
Computer: PC and Sun workstation.
Operating system: Windows XP, UNIX.
RAM: Typically 256 - 512 Mb. Since all the principal dimensions are allocatable, the available memory defines the maximum complexity of the problem.
Word size: 64 bits
Keywords: Electron atom scattering, Electron ion scattering, Photoionization, Oscillator strengths, Polarizability, R-matrix, B-splines.
PACS: 34.80.Dp, 34.80.Kw, 31.15.Ar.
Classification: 2.4, 2.5.
Nature of problem: This program uses the R-matrix method to calculate electron-atom and electron-ion collision processes, with options to calculate radiative data, photoionization etc. The calculations can be performed in LS-coupling or in an intermediate-coupling scheme, with options to include Breit-Pauli terms in the Hamiltonian.
Solution method: The R-matrix method is used [1,2,3].
Additional comments: BSR makes calls to some non-standard Fortran functions, namely, getarg, iargc and etime. These functions are supported by many Fortran compilers but not all. Some of the BSR files are in fixed format (those ending .f) and some are in free format (.f90). This can cause problems with certain Fortran compilers and the make_BSR file provided by the author may need to be changed to reflect the different formats.
Running time: The examples tests C_LS, C_bound and C_phot take 15-30 minutes to run. C_JK takes approximately 3 hours.
References:
[1]	P.G. Burke and K.A. Berrington, Atomic and Molecular Processes: an R-matrix Approach (Institute of Physics Publ. Bristol,1993).
[2]	P.G. Burke and W.D. Robb, Adv. At. Mol. Phys. 11 (1975) 143-214.
[3]	K.A. Berrington, W.B. Eissner and P.H. Norrington, Comput. Phys. Commun. 92 (1995) 290-420.