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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_0
Distribution 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.