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

Authors: Charlotte Froese Fischer | ||

Program title: SPHF version 1.00 | ||

Catalogue identifier: AEIJ_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 182(2011)1315 | ||

Programming language: Fortran 95. | ||

Computer: Any system with a Fortran 95 compiler. Tested on Intel Xeon CPU X5355, 2.66GHz. | ||

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

Keywords: atomic structure, B-spline methods, bound states, generalized eigenvalue problem, Lagrange multipliers, Newton-Raphson method for atoms. | ||

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

Classification: 2.1. | ||

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

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

Solution method:The radial functions are expanded in a B-spline basis [1]. The variational principle applied to an energy functional that includes Lagrange multipliers for orthonormal constraints defines the Hartree-Fock matrix for each orbital. Orthogonal transformations symmetrize the matrix of Lagrange multipliers and projection operators eliminate the off-diagonal Lagrange multipliers to yield a generalized eigenvalue problem. For multiply occupied shells, a single-orbital Newton-Raphson (NR) method is used to speed convergence with very little extra computation effort. In a final step, all orbitals are updated simultaneously by a Newton-Raphson method to improve numerical accuracy. | ||

Restrictions:There is no restriction on calculations for the average energy of a configuration. As in the earlier HF96 program [2], only one or two open shells are allowed when results are required for a specific LS coupling. These include: - (
*nl*)^{N}*n′s*, where l = 0, 1, 2, 3 - (
*np*)^{N}*n′l*, where l = 0, 1, 2, 3, . . . - (
*nd*)(*n′f*)
| ||

Unusual features:Unlike HF96, the present program is a Fortran 90/95 program without the use of COMMON. It is assumed that Lapack libraries are available. | ||

Running time:For Ac 7 s7^{2}p the execution time varied from 6.9 s to 9.1 s depending on the iteration method.^{2}P | ||

References: | ||

[1] | C. Froese Fischer, Adv. At. Mol. Phys. 55 (2008) 235 | |

[2] | G. Gaigalas and C. Froese Fischer, Comput. Phys. Commun. 98 (1996) 255 |

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