Axially deformed solution of the Skyrme–Hartree–Fock–Bogolyubov equations using the transformed harmonic oscillator basis (III) hfbtho (v3.00): A new version of the program

Abstract

We describe the new version 3.00 of the code hfbtho that solves the nuclear Hartree–Fock (HF) or Hartree–Fock–Bogolyubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the full Gogny force in both particle–hole and particle–particle channels, (ii) the calculation of the nuclear collective inertia at the perturbative cranking approximation, (iii) the calculation of fission fragment charge, mass and deformations based on the determination of the neck, (iv) the regularization of zero-range pairing forces, (v) the calculation of localization functions, (vi) a MPI interface for large-scale mass table calculations. PROGRAM SUMMARYProgram title:hfbtho v3.00Program Files doi:http://dx.doi.org/10.17632/c5g2f92by3.1Licensing provisions: GPL v3Programming language: FORTRAN-95Journal reference of previous version: M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013).Does the new version supersede the previous one: YesSummary of revisions:1. the Gogny force in both particle–hole and particle–particle channels was implemented;2. the nuclear collective inertia at the perturbative cranking approximation was implemented;3. fission fragment charge, mass and deformations were implemented based on the determination of the position of the neck between nascent fragments;4. the regularization method of zero-range pairing forces was implemented;5. the localization functions of the HFB solution were implemented;6. a MPI interface for large-scale mass table calculations was implemented.Nature of problem:hfbtho is a physics computer code that is used to model the structure of the nucleus. It is an implementation of the energy density functional (EDF) approach to atomic nuclei, where the energy of the nucleus is obtained by integration over space of some phenomenological energy density, which is itself a functional of the neutron and proton intrinsic densities. In the present version of hfbtho, the energy density derives either from the zero-range Skyrme or the finite-range Gogny effective two-body interaction between nucleons. Nuclear super-fluidity is treated at the Hartree–Fock–Bogolyubov (HFB) approximation. Constraints on the nuclear shape allows probing the potential energy surface of the nucleus as needed e.g., for the description of shape isomers or fission. The implementation of a local scale transformation of the single-particle basis in which the HFB solutions are expanded provide a tool to properly compute the structure of weakly-bound nuclei.Solution method: The program uses the axial Transformed Harmonic Oscillator (THO) single-particle basis to expand quasiparticle wave functions. It iteratively diagonalizes the Hartree–Fock–Bogolyubov Hamiltonian based on generalized Skyrme-like energy densities and zero-range pairing interactions or the finite-range Gogny force until a self-consistent solution is found. A previous version of the program was presented in M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013) 1592–1604 with much of the formalism presented in the original paper M.V. Stoitsov, J. Dobaczewski, W. Nazarewicz, P. Ring, Comput. Phys. Commun. 167 (2005) 43–63.Additional comments: The user must have access to (i) the LAPACK subroutines dsyeevr, dsyevd, dsytrf and dsytri, and their dependencies, which compute eigenvalues and eigenfunctions of real symmetric matrices, (ii) the LAPACK subroutines dgetri and dgetrf, which invert arbitrary real matrices, and (iii) the BLAS routines dcopy, dscal, dgemm and dgemv for double-precision linear algebra (or provide another set of subroutines that can perform such tasks). The BLAS and LAPACK subroutines can be obtained from the Netlib Repository at the University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/.