A finite-temperature Hartree–Fock code for shell-model Hamiltonians

Abstract

The codes HFgradZ.py and HFgradT.py find axially symmetric minima of a Hartree–Fock energy functional for a Hamiltonian supplied in a shell model basis. The functional to be minimized is the Hartree–Fock energy for zero-temperature properties or the Hartree–Fock grand potential for finite-temperature properties (thermal energy, entropy). The minimization may be subjected to additional constraints besides axial symmetry and nucleon numbers. A single-particle operator can be used to constrain the minimization by adding it to the single-particle Hamiltonian with a Lagrange multiplier. One can also constrain its expectation value in the zero-temperature code. Also the orbital filling can be constrained in the zero-temperature code, fixing the number of nucleons having given Kπ quantum numbers. This is particularly useful to resolve near-degeneracies among distinct minima. Program summary Program title: HFgradZ.py, HFgradT.py Catalogue identifier: AFAX_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFAX_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 9547 No. of bytes in distributed program, including test data, etc.: 80195 Distribution format: tar.gz Programming language: Python (2.7). Computer: PCs. Operating system: Unix, Apple OSX. RAM: 10 MBy Classification: 4.9, 17.22. External routines: Numpy (1.6) Nature of problem: Find Hartree–Fock minima of shell-model Hamiltonians Solution method: Gradient method with a preconditioner Running time: A few minutes