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[Licence| Download | New Version Template] adfl_v3_0.tar.gz(962 Kbytes) | ||
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Manuscript Title: Solution of the Skyrme-Hartree-Fock-Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis.
(VII) hfodd (v2.49t): a new version of the program. | ||

Authors: N. Schunck, J. Dobaczewski, J. McDonnell, W. Satula, J.A. Sheikh, A. Staszczak, M. Stoitsov, P. Toivanen | ||

Program title: hfodd (v2.49t) | ||

Catalogue identifier: ADFL_v3_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 183(2012)166 | ||

Programming language: FORTRAN-90. | ||

Computer: Intel Pentium-III, Intel Xeon, AMD-Athlon, AMD-Opteron, Cray XT4, Cray XT5. | ||

Operating system: UNIX, LINUX, Windows XP. | ||

Has the code been vectorised or parallelized?: Yes, parallelized using MPI | ||

RAM: 10 Mwords | ||

Word size: The code is written in single-precision for the use on a 64-bit processor. The compiler option -r8 or +autodblpad (or equivalent) has to be used to promote all real and complex single-precision floating-point items to double precision when the code is used on a 32-bit machine. | ||

Keywords: Hartree-Fock, Hartree-Fock-Bogolyubov, Skyrme interaction, Self-consistent mean field, Nuclear many-body problem, Superdeformation, Quadrupole deformation, Octupole deformation, Pairing, Nuclear radii, Single-particle spectra, Nuclear rotation, High-spin states, Moments of inertia, Level crossings, Harmonic oscillator, Coulomb field, Pairing, Point symmetries, Yukawa interaction, Angular-momentum projection, Generator Coordinate Method, Schiff moments, Isospin mixing, Isospin projection, Finite temperature, Shell correction, Lipkin method, Multi-threading, Hybrid programming model, High-performance computing. | ||

Classification: 17.22. | ||

External routines: The user must have access to - the NAGLIB subroutine f02axe, or LAPACK subroutines zhpev, zhpevx, zheevr, or zheevd, which diagonalize complex hermitian matrices
- the LAPACK subroutines dgetri and dgetrf which invert arbitrary real matrices
- the LAPACK subroutines dsyevd, dsytrf and dsytri which compute eigenvalues and eigenfunctions of real symmetric matrices
- the LINPACK subroutines zgedi and zgeco, which invert arbitrary complex matrices and calculate determinants
- the BLAS routines dcopy, dscal, dgeem and dgemv for double-precision linear algebra and zcopy, zdscal, zgeem and zgemv for complex linear algebra, or provide another set of subroutines that can perform such tasks.
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Does the new version supersede the previous version?: Yes | ||

Nature of problem:The nuclear mean field and an analysis of its symmetries in realistic cases are the main ingredients of a description of nuclear states. Within the Local Density Approximation, or for a zero-range velocity-dependent Skyrme interaction, the nuclear mean field is local and velocity dependent. The locality allows for an effective and fast solution of the self-consistent Hartree-Fock equations, even for heavy nuclei, and for various nucleonic ( n-particle n-hole) configurations, deformations, excitation energies, or angular momenta. Similarly, Local Density Approximation
in the particle-particle channel, which is equivalent to using a zero-range interaction, allows for a simple implementation of pairing effects within the Hartree-Fock-Bogolyubov method. | ||

Solution method:The program uses the Cartesian harmonic oscillator basis to expand single-particle or single-quasiparticle wave functions of neutrons and protons interacting by means of the Skyrme effective interaction and zero-range pairing interaction. The expansion coefficients are determined by the iterative diagonalization of the mean-field Hamiltonians or Routhians which depend non-linearly on the local neutron and proton densities. Suitable constraints are used to obtain states corresponding to a given configuration, deformation or angular momentum. The method of solution has been presented in: J. Dobaczewski and J. Dudek, Comput. Phys. Commun. 102(1997) 166. | ||

Reasons for new version:Version 2.49s of HFODD provides a number of new options such as the isospin mixing and projection of the Skyrme functional, the finite-temperature HF and HFB formalism and optimized methods to perform multi-constrained calculations. It is also the first version of HFODD to contain threading and parallel capabilities. | ||

Summary of revisions:- Isospin mixing and projection of the HF states has been implemented.
- The finite-temperature formalism for the HFB equations has been implemented.
- The Lipkin translational energy correction method has been implemented.
- Calculation of the shell correction has been implemented.
- The two-basis method for the solution to the HFB equations has been implemented.
- The Augmented Lagrangian Method (ALM) for calculations with multiple constraints has been implemented.
- The linear constraint method based on the cranking approximation of the RPA matrix has been implemented.
- An interface between HFODD and the axially-symmetric and parity-conserving code HFBTHO has been implemented.
- The mixing of the matrix elements of the HF or HFB matrix has been implemented.
- A parallel interface using the MPI library has been implemented.
- A scalable model for reading input data has been implemented.
- OpenMP pragmas have been implemented in three subroutines.
- The diagonalization of the HFB matrix in the simplex-breaking case has been parallelized using the ScaLAPACK library.
- Several little significant errors of the previous published version were corrected.
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Running time:In serial mode, running 6 HFB iterations for 152Dy for conserved parity and signature symmetries in a full spherical basis of N = 14 shells takes approximately 8 minutes on a AMD Opteron processor at 2.6GHz, assuming standard BLAS and LAPACK libraries. As a rule of thumb, runtime for HFB calculations for parity and signature conserved symmetries roughly increases as N ^{7}, where N is the number of full HO shells. Using custom-built optimized BLAS and LAPACK libraries (such as in the ATLAS implementation) can bring down the execution time by 60%. Using the threaded version of the code with 12 threads and threaded BLAS libraries can bring an additional factor 2 speed-up, so that the same 6 HFB iterations now take of the order of 2 mins 30 seconds. |

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