PROGRAM SUMMARY
Title of program:
ATSP_MCHF version 1.00
Catalogue identifier:
ADLY
Ref. in CPC:
128(2000)635
Distribution format: tar gzip file
Operating system: Sun UNIX OS 5.2, LINUX 2.2.10
High speed store required:
64MK words
Number of bits in a word:
32
Peripherals Required: disc
Number of lines in distributed program, including test data, etc:
135733
Programming language used: Fortran
Computer: SUN Ultra 1
Other versions of this program:
Cat. Id. Title Ref. in CPC ABZU MCHF_LIBRARIES 64(1991)399 ABZV MCHF_GENCL 64(1991)406 ABZW MCHF_NONH 64(1991)417 ABZX MCHF_88 64(1991)431 ABZY MCHF_BREIT 64(1991)455 ABZZ MCHF_CI 64(1991)473 ACBA MCHF_MLTPOL 64(1991)486 ACBB MCHF_LSTR AND MCHF_LSJTR 64(1991)501 ACLD MCHF_AUTO 74(1993)381 ACLE MCHF_HFS 74(1993)399 ACLF MCHF_ISOTOPE 74(1993)415
Nature of physical problem:
This package determines the energy and associated wave functions for
states of atoms and ions in the multiconfiguration Hartree Fock (MCHF)
approximation. Once radial functions have been determined, relativistic
effects may be included through the diagonalization of the Breit-Pauli
Hamiltonian. Given a wve function, various atomic properties can be
computed such as E1, E2, .., M1, M2, ... transitions between LS or LSJ
states, isotope shift constants, and hyperfine interactions.
Autoionization and simple photoionization calculations can also be
performed.
Method of solution
Wavefunctions are obtained using variational methods leading to systems
of differential equations for radial functions and the matrix eigenvalue
problem for expansion coefficients of configurations states. The radial
functions are obtained using finite difference methods.
Reasons for the new version
The previoius version was published as a series of programs, each
associated with specific co-authors. In this, the entire package is
collected into a directory structure with a make_atsp script that
illustrates how the application can be generated. Intel PC executables
are provided for PC users who do not have a FORTRAN compiler. Included
also is a simple continuum MCHF program [1] with one open channel and an
associated photoionization program. Use of the program is described in
the book [2].
Summary of revisions
Previously published programs together with two unpublished programs
have been collected and placed either in lib_src or atsp_src source
directories that include makefiles for the different objects. A
test_run directory has been added with script files that, when executed
produce, results that can be checked with similar information in the
results directory. The make directory contains a make_atsp that will
make the applications on many platforms.
Restrictions on the complexity of the problem
The restrictions are those of the previous publications. The README
file explains the different parameter statements that determine the size
of the problem. Many restrictions may be relaxed by changing the value
of parameter statements, but the restriction of a maximum of 5 open
shells is not easily overcome. A limited amount of non-orthogonality of
orbitals is allowed.
Typical running time
A single and double double replacement expansion from the 2s22p23P term
of carbon to the orbitals 2p, 3s, 3p, 3d leading to 69 configuration
states, required a total of 3.0 seconds for both angular and radial
calculations on a SUN Ultra 1.
Unusual features of the program
Intel PC executables are provided for those without a FORTRAN compiler
running the LINUX operating system. Background theory for the execution
of the various applications is presented in a book [2] with selected
examples. A limited amount of non-orthogonality between orbitals is
allowed in the calculation of atomic properties.
References
[1] C. Froese Fischer and Jinhua Xi (unpublished).
[2] C. Froese Fischer, T. Brage, and Per Jonsson, Computational Atomic
Structure: An MCHF Approach, Institute of Physics (Bristol) 1997.