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] addz_v1_0.gz(65 Kbytes)
Manuscript Title: Extension of the HF program to partially filled f-subshells.
Authors: G. Gaigalas, C.F. Fischer
Program title: HF96
Catalogue identifier: ADDZ_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 98(1996)255
Programming language: Fortran.
Computer: SUN Sparcstation 1.
Operating system: Sun UNIX.
RAM: 449K words
Word size: 32
Peripherals: disc.
Keywords: Atomic physics, Structure, Complex atom, Hartree-fock method, Functions wave, Bound state, Energy level, Ls coupling.
Classification: 2.1.

Other versions:
Cat Id Title Reference
AATK_v1_0 HF86 CPC 43(1987)355

Nature of problem:
This program determines non-relativistic, numerical radial functions and computes energy levels in the Hartree-Fock approximation.

Solution method:
The new version of the program retains the design and structure of the previous one [1]. The same self-consistent field method is used to solve the differential equation [2]. Tables for Ref. [3] that define deviations of term energies from the average energy of the configuration Eav have been extended to include the partially filled f-subshells.

Restrictions:
Only one or two open subshells are allowed. Any number of s, p, d and f electrons are allowed in the case of one open subshell. In the two open subshell case, the program can calculate the term dependent energy expression only for the following configurations: 1. (ns)(n'l)**N, where l=0,1,2,3, 2. (np)**N(n'l), where l=0,1,2,3,... , 3. (nf)(n'd).

Running time:
The time required to execute the test case on a SUN Sparcstation 1 was 64.5 seconds.

References:
[1] C. Froese Fischer, Comput. Phys. Commun. 43 (1987) 355.
[2] C. Froese Fischer, The Hartree-Fock Method for Atoms: A Numerical Approach (Wiley, New York, 1977).
[3] John C. Slater, Quantum Theory of Atomic Structure, Vol II. (McGraw-Hill Book Company, New York, 1960).