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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

Abstract

We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme Hartree-Fock (HF) or Skyrme Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite temperature formalism for the HFB and HF+BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of themore » HFB matrix in the simplex breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected.« less

Authors:
 [1];  [2];  [2];  [3];  [1];  [4];  [5]
  1. ORNL
  2. University of Tennessee, Knoxville (UTK) & Oak Ridge National Laboratory (ORNL)
  3. Maria Curie-Sklodowska University
  4. Warsaw University
  5. University of Jyvaskyla
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1036620
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 183; Journal Issue: 1; Journal ID: ISSN 0010-4655
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; ANGULAR MOMENTUM; APPROXIMATIONS; COMPUTERS; ISOSPIN; LAGRANGIAN FUNCTION; MATRIX ELEMENTS; PHYSICS; PROGRAMMING

Citation Formats

Schunck, Nicolas F, McDonnell, J, Sheikh, J A, Staszczak, A, Stoitsov, Mario, Dobaczewski, J, and Toivanen, P. 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. United States: N. p., 2012. Web. doi:10.1016/j.cpc.2011.08.013.
Schunck, Nicolas F, McDonnell, J, Sheikh, J A, Staszczak, A, Stoitsov, Mario, Dobaczewski, J, & Toivanen, P. 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. United States. doi:10.1016/j.cpc.2011.08.013.
Schunck, Nicolas F, McDonnell, J, Sheikh, J A, Staszczak, A, Stoitsov, Mario, Dobaczewski, J, and Toivanen, P. Sun . "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". United States. doi:10.1016/j.cpc.2011.08.013.
@article{osti_1036620,
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},
author = {Schunck, Nicolas F and McDonnell, J and Sheikh, J A and Staszczak, A and Stoitsov, Mario and Dobaczewski, J and Toivanen, P},
abstractNote = {We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme Hartree-Fock (HF) or Skyrme Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite temperature formalism for the HFB and HF+BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of the HFB matrix in the simplex breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected.},
doi = {10.1016/j.cpc.2011.08.013},
journal = {Computer Physics Communications},
issn = {0010-4655},
number = 1,
volume = 183,
place = {United States},
year = {2012},
month = {1}
}