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] abzz_v1_0.gz(12 Kbytes)
Manuscript Title: A configuration interaction program.
Authors: C.F. Fischer
Program title: MCHF_CI
Catalogue identifier: ABZZ_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 64(1991)473
Programming language: Fortran.
Computer: VAX 11/780.
Operating system: VMS, Sun UNIX.
RAM: 181K words
Word size: 32
Peripherals: disc.
Keywords: Atomic physics, Structure, Configuration Interaction, Energy levels, Ls terms, Correlation, Relativistic shift, Lsj fine-structure Splitting, Mass polarization, Complex atoms, Functions wave, Bound states.
Classification: 2.1.

Subprograms used:
Cat Id Title Reference
ABZU_v1_0 MCHF_LIBRARIES CPC 64(1991)399

Nature of problem:
This program is part of the MCHF atomic structure package [1] for bound state systems and computes energy levels in either the LS or LSJ scheme. A number of effects may be included.

Solution method:
Given a configuration state list, a set of radial functions, the program sets up an interaction matrix for either the non-relativistic hamiltonian or Breit-Pauli interaction matrices for a series of J- values. Information defining the interaction matrix must be provided in the file INT.LST. Mass-polarization may also be included [2]. The user may specify an approximate number of eigenvalues that are of interest.

The dimensions of the atomic structure package restrict the number of configuration states to 200, but these can readily be changed.

Unusual features:
A zero-order approximation may be installed for very large cases where not all of the interaction matrix has been defined in INT.LST.

Running time:
The CPU time required for the test run is 0.6 seconds for the first case and 131.7 seconds for the second on a SUN 3/160 with a floating point board.

[1] C. Froese Fischer, Computer Phys. Commun. 64(1991)369
[2] C. Froese Fischer, L. Smentek-Mielczarek, J. Phys. B: At. Mol. Phys. 16(1983)3479.