Programs in Physics & Physical Chemistry
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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_0|
Distribution 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|
|Keywords: Atomic physics, Structure l, Ocal energy reduced, Hartree-fock, Local accuracy a, Tomic systems.|
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.
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.
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.
The program is written in FORTRAN 77 and has been checked to ensure that it satisfies ANSI standards.
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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