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Manuscript Title: DBSR_HF: A B-spline Dirac-Hartree-Fock program | ||

Authors: Oleg Zatsarinny, Charlotte Froese Fischer | ||

Program title: DBSR_HF | ||

Catalogue identifier: AEZK_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 202(2016)287 | ||

Programming language: Fortran 95. | ||

Computer: No specific requirements to the computer. | ||

Operating system: Any system with a Fortran 95 compiler. | ||

Keywords: Atomic structure, Relativistic Dirac theory, Bound states, B-splines, Generalized eigenvalue problem, Projection operators, Breit interaction. | ||

PACS: 02.70.Dh, 03.65.Ge, 31.15.A-. | ||

Classification: 2.1. | ||

External routines: LAPACK (http://www.netlib.org/lapack/) | ||

Nature of problem:Relativistic Dirac-Hartree-Fock wavefunctions are determined for atoms in a bound state. These wavefunctions may be used to predict a variety of atomic properties. | ||

Solution method:The radial functions for large and small components of the one-electron spinor are expanded in B-spline bases. The variational principle applied to an energy functional that includes Lagrange multipliers for orthonormal constraints defines the Dirac-Hartree-Fock matrix for each orbital. Orthonormal transformations for a stationary solution were applied and Lagrange multipliers eliminated through projection operators. | ||

Restrictions:There is no restriction on calculations for the average or specific term energy of any atomic configuration with shells whose angular momenta are less than or equal to 9/2. | ||

Unusual features:The program allows the consideration of a few atomic states simultaneously. A simple interface through the command-line arguments allows the user to run the program with minimal initial preparations. | ||

Running time:From a few seconds to a few minutes depending on the atom under consideration. |

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