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Manuscript Title: Reduced local energy for atomic Hartree-Fock wavefunctions. | ||

Authors: F.W. King, M.K. Kelly, M.A. LeGore, M.E. Poitzsch | ||

Program title: REDUCED LOCAL ENERGY FOR ATOMS | ||

Catalogue identifier: ACCE_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 32(1984)215 | ||

Programming language: Fortran. | ||

Computer: HONEYWELL DPS 8/20. | ||

Operating system: GCOS. | ||

RAM: 85K words | ||

Word size: 36 | ||

Peripherals: disc. | ||

Keywords: Atomic physics, Structure l, Ocal energy reduced, Hartree-fock, Local accuracy a, Tomic systems. | ||

Classification: 2.1. | ||

Nature of problem:The reduced local energy (diagonal elements of the reduced local energy 1-matrix) is defined in position space for an n electron system (N>2). An analogous definition holds in the Hartree-Fock approximation. The program evaluates ELHF(r1), the Hartree-Fock reduced local energy, for atomic systems. | ||

Solution method:The reduced local energy is evaluated from analytic formulae for the 'reduced' matrix elements, as a function of the radial coordinate r1. The 'reduced' matrix elements are evaluated using a basis involving Slater type orbitials. A gaussian quadrature of EL**HF(r1) is carried out to check the evaluation of this function. | ||

Restrictions:The program is presently written to consider atoms with up to 18 electrons. A restriction to 8 basis functions for each s and p orbital has been employed. Both of these limits may be extended upwards with only very minor changes to the program. | ||

Unusual features:The program is written in FORTRAN 77 and has been checked to ensure that it satisfies ANSI standards. | ||

Running time:Execution times depend on the number of electrons, and increase steeply as this factor becomes large. On the Honeywell DPS 8/20, the evaluation of EL**HF(r1) at 100 configuration space points for Be is 130 sec; 200 points can be generated in 165 s. The gaussian quadrature option to check the total energy and to compute certain moments involving EL**HR(r1) requires approximately 390 sec for Be. |

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