Computer Physics Communications Program Library

Programs in Physics & Physical Chemistry

[Licence\| Download \| E-mail\| New Version Template] aatk_v1_0.gz(53 Kbytes)

Manuscript Title: General Hartree-Fock program.
Authors: C.F. Fischer
Program title: HF86
Catalogue identifier: AATK_v1_0 Distribution format: gz
Journal reference: Comput. Phys. Commun. 43(1987)355
Programming language: Fortran.
Computer: VAX 11/780.
Operating system: VMS VERSION 4.4.
RAM: 526K words
Word size: 32
Keywords: Atomic physics, Structure, Numerical hartree-fock, Bound state, Schrodinger equation, Self-consistent field, Energy level, Spin orbit parameter.
Classification: 2.1.
Other versions:
Cat Id	Title	Reference
ACQJ_v1_0	MUTLI-CONFIGURATION HARTREE-FOCK	CPC 1(1969)151
ACRF_v1_0	MCHF72	CPC 4(1972)107
ACYA_v1_0	MCHF77	CPC 14(1978)145
Nature of problem: Numerical non-relativistic Hartree-Fock wavefunctions are determined for atoms in a bound state. These are used to predict a variety of atomic parameters.
Solution method: The self-consistent field method of solution is employed. Two methods of solution of the differential equations are used, each improving only a single function at a time (Comp. Phys. Commun. 15(1977)221), and rotations are introduced explicitly to find an energy stationary with respect to a rotation of the orbital basis. Otherwise the procedures are essentially the same as those in MCHF77 (Comp. Phys. Commun. 14(1978)145).
Restrictions: The configuration may have up to five open shells.
Unusual features: The program is designed for interactive use. Fractional occupation numbers may be used to indicate a linear combination of two configurations differing by one electron. There is no restriction on the l-quantum number. A help facility is available and once the SCF calculation is complete, the user may request the evaluation of a variety of parameters.
Running time: The CPU time on a VAX 11/780 for several cases is as follows: (i) He 1s2s 3S -- 5.95 seconds (ii) Ra (Z=88) 7s2 ground state -- 3 min and 59 seconds.