J.Dobaczewskia,b,1 and J. Dudeka,2
aInstitute de Recherches Subatomiques, CNRS-IN2P3/Université Louis Pasteur,
F-67037 Strasbourg Cedex 2, France
bInstitute of Theoretical Physics, Warsaw University
ul. Hoza 69, PL-00681 Warsaw, Poland
We describe the new version (v1.75r) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock problem by using the Cartesian deformed harmonic-oscillator basis. Three minor errors that went undetected in the previous version have been corrected. The new version contains an interface to the LAPACK subroutine ZHPEV. Several methods of terminating the Hartree-Fock iteration procedure, and an algorithm that allows to follow the diabatic configurations, have been implemented.
PACS numbers: 07.05.T, 21.60.-n, 21.60.Jz
NEW VERSION PROGRAM SUMMARY
Title of the program: HFODD (v1.75r)
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland (see application form in this issue)
Reference in CPC for earlier version of program: J. Dobaczewski and J. Dudek, Comput. Phys. Commun. 102 (1997) 183 (v1.60r).
Catalogue number of previous version: ADFL
Licensing provisions: none
Does the new version supersede the previous one: yes
Computers on which the program has been tested: CRAY C-90, SG Power Challenge L, IBM RS/6000, Pentium-II, Athlon
Operating systems: UNIX, UNICOS, IRIX, AIX, LINUX
Programming language used: FORTRAN-77
Memory required to execute with typical data: 10 Mwords
No. of bits in a word: 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.
Has the code been vectorised?: Yes
No. of lines in distributed program: 23 987 (of which 10 445 are comments and separators)
Keywords: Hartree-Fock; 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; Point symmetries
Nature of physical 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.
Method of solution
The program uses the Cartesian harmonic oscillator basis to expand single-particle wave functions of neutrons and protons interacting by means of the Skyrme effective interaction. The expansion coefficients are determined by the iterative diagonalization of the mean field Hamiltonians or Routhians which depend nonlinearly 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.
Summary of revisions
Restrictions on the complexity of the problem
The main restriction is the CPU time required for calculations of heavy deformed nuclei and for a given precision required. One symmetry plane is assumed. Pairing correlations are only included in the BCS limit and for the conserved time-reversal symmetry (i.e., for non-rotating states in even-even nuclei).
Typical running time
One Hartree-Fock iteration for the superdeformed, rotating, parity conserving state of 152 66Dy86 takes about nine seconds on the CRAY C-90 computer. Starting from the Woods-Saxon wave functions, about fifty iterations are required to obtain the energy converged within the precision of about 0.1keV. In case when every value of the angular velocity is converged separately, the complete superdeformed band with precisely determined dynamical moments can be obtained within one hour of CPU on the CRAY C-90, or within three hours of CPU on the Athlon-550MHz processor. This time can be often reduced by a factor of three when a self-consistent solution for a given rotational frequency is used as a starting point for a neighboring rotational frequency.
Unusual features of the program
The user must have an access to the NAGLIB subroutine F02AXE or to the ESSL or LAPACK subroutine ZHPEV which diagonalize complex hermitian matrices, or provide another subroutine which can perform such a task. The LAPACK subroutine ZHPEV can be obtained from the Netlib Repository at University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/cgi-bin/netlibfiles.pl?filename=/lapack/complex16/zhpev.f