SuperIso v3.0, flavor physics observables calculations: extension to NMSSM

SuperIso v3.0 is a public program for evaluation of flavor physics observables in the minimal supersymmetric extension of the Standard Model (MSSM) and the next to minimal supersymmetric extension of the Standard Model (NMSSM). SuperIso v3.0 incorporates many flavor observables such as the inclusive branching ratio of B→Xsγ, the isospin asymmetry of B→K^∗γ, the branching ratio of Bs→μ⁺μ⁻, the branching ratio of B→τντ, the branching ratio of B→Dτντ, the branching ratio of K→μνμ and the branching ratios of Ds→τντ and Ds→μνμ. The calculation of the branching ratio of B→Xsγ includes NNLO Standard Model contributions. The program also computes the muon anomalous magnetic moment (g−2). Seven sample models are included in the package, namely mSUGRA, NUHM, AMSB and GMSB for the MSSM, and CNMSSM, NGMSB and NNUHM for the NMSSM. SuperIso uses a SUSY Les Houches Accord file (SLHA1 or SLHA2) as input, which can be either generated automatically by the program via a call to external spectrum calculators (SOFTSUSY, ISAJET or NMSSMTools), or provided by the user.

New version program summary

Program title:SuperIso v3.0Catalogue identifier: AEAN_v3_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAN_v3_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GNU General Public LicenceNo. of lines in distributed program, including test data, etc.: 6869No. of bytes in distributed program, including test data, etc.: 42 627Distribution format: tar.gzProgramming language: C (C99 Standard compliant)Computer: 32- or 64-bit PC, MacOperating system: Linux, MacOSRAM: less than 1 MBClassification: 11.6External routines: ISASUGRA/ISAJET, SOFTSUSY and/or NMSSMToolsDoes the new version supersede the previous version?: YesNature of problem: Calculation of flavor physics observables as well as the muon anomalous magnetic moment in the Minimal Supersymmetric Standard Model with minimal flavor violation and in the Next to Minimal Supersymmetric Standard Model, in order to derive constraints on the supersymmetric parameter spaces.Solution method:SuperIso uses a SUSY Les Houches Accord (SLHA1 or SLHA2) file, which can be either generated automatically via a call to SOFTSUSY, ISAJET or NMSSMTools, or provided by the user. This file contains the masses, mixings and couplings of the supersymmetric particles. SuperIso then computes the most constraining flavor physics observables and the muon (g−2). SuperIso is able to perform the calculations in different supersymmetry breaking scenarios, such as mSUGRA, NUHM, AMSB and GMSB, as well as constrained NMSSM scenarios such as CNMSSM, NNUHM and NGMSB.Reasons for new version:SuperIso has been extended to the next to minimal supersymmetric extension of the Standard Model (NMSSM). The implemented routines are therefore extensively modified.Summary of revisions:

•

Improvement of the SLHA2 reader.

•

Replacement of “float” variables by “double”.

•

Implementation of an interface with NMSSMTools.

•

Extension of the calculation of flavor observables as well as the muon anomalous magnetic moment to NMSSM.

•

Addition of three different NMSSM scenarios: CNMSSM, NGMSB and NNUHM.

•

Three sample main programs have been added: cnmssm.c, ngmsb.c and nnuhm.c. Additional instructions to use them are given when running them without arguments.

Unusual features: The code is very flexible, and new observables can be added easily.Running time: Less than 1 sec     

SuperIso v2.3: A program for calculating flavor physics observables in supersymmetry

We describe SuperIso v2.3 which is a public program for evaluation of flavor physics observables in the minimal supersymmetric extension of the Standard Model (MSSM). SuperIso v2.3, in addition to the isospin asymmetry of B→K^∗γ, which was the main purpose of the first version, incorporates new flavor observables such as the branching ratio of Bs→μ⁺μ⁻, the branching ratio of B→τντ, the branching ratio of B→Dτντ and the branching ratio of K→μνμ. The calculation of the branching ratio of B→Xsγ is also improved in this version, as it now includes NNLO Standard Model contributions in addition to partial NLO supersymmetric contributions. The program also computes the muon anomalous magnetic moment (g−2). Four sample models are included in the package, namely mSUGRA, NUHM, AMSB and GMSB. SuperIso uses a SUSY Les Houches Accord file (SLHA1 or SLHA2) as input, which can be either generated automatically by the program via a call to external spectrum calculators, or provided by the user. The calculation of the observables is detailed in the Appendices, where a suggestion for the allowed intervals for each observable is also provided.

Program summary

Program title: SuperIsoCatalogue identifier: AEAN_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAN_v2_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GNU General Public LicenceNo. of lines in distributed program, including test data, etc.: 5977No. of bytes in distributed program, including test data, etc.: 39 375Distribution format: tar.gzProgramming language: C (C99 Standard compliant)Computer: 32- or 64-bit PC, MacOperating system: Linux, MacOSRAM: less than 1 MbClassification: 11.6Catalogue identifier of previous version: AEAN_v1_0Journal reference of previous version: Comput. Phys. Comm. 178 (2008) 745External routines: ISASUGRA/ISAJET and/or SOFTSUSYDoes the new version supersede the previous version?: yesNature of problem: Calculation of flavor physics observables as well as the muon anomalous magnetic moment in the Minimal Supersymmetric Standard Model with minimal flavor violation, in order to derive constraints on the supersymmetric parameter space.Solution method: SuperIso uses a SUSY Les Houches Accord file, which can be either generated automatically via a call to SOFTSUSY or ISAJET, or provided by the user. This file contains the masses and couplings of the supersymmetric particles. SuperIso then computes the most constraining flavor physics observables and the muon (g−2). SuperIso is able to perform the calculations in different supersymmetry breaking scenarios, such as mSUGRA, NUHM, AMSB and GMSB.Reasons for new version: This new version incorporates the calculation of several additional observables, and the inclusive branching ratio of b→sγ is now computed at NNLO accuracy for the Standard Model. The implemented routines are therefore extensively modified.Summary of revisions:

•

Compatibility with the SLHA2 input file format

•

Implementation of the calculation of the muon anomalous magnetic moment

•

Implementation of observables related to leptonic and semi-leptonic B meson decays

•

Implementation of observables related to K meson decays

•

Improvement of the calculations of the branching ratio of b→sγ (now at NNLO accuracy) and the isospin asymmetry of B→K∗γ

•

Update of parameters to their latest values

Unusual features: The code is very modular, and new routines for calculating new observables can be easily added.Running time: less than 1 sec     

micrOMEGAs 2.0.7: a program to calculate the relic density of dark matter in a generic model

micrOMEGAs2.0.7 is a code which calculates the relic density of a stable massive particle in an arbitrary model. The underlying assumption is that there is a conservation law like R-parity in supersymmetry which guarantees the stability of the lightest odd particle. The new physics model must be incorporated in the notation of CalcHEP, a package for the automatic generation of squared matrix elements. Once this is done, all annihilation and coannihilation channels are included automatically in any model. Cross-sections at v=0, relevant for indirect detection of dark matter, are also computed automatically. The package includes three sample models: the minimal supersymmetric standard model (MSSM), the MSSM with complex phases and the NMSSM. Extension to other models, including non supersymmetric models, is described.

Program summary

Title of program:micrOMEGAs2.0.7Catalogue identifier:ADQR_v2_1Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADQR_v2_1.htmlProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions:Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.:216 529No. of bytes in distributed program, including test data, etc.:1 848 816Distribution format:tar.gzProgramming language used:C and FortranComputer:PC, Alpha, Mac, SunOperating system:UNIX (Linux, OSF1, SunOS, Darwin, Cygwin)RAM:17 MB depending on the number of processes requiredClassification:1.9, 11.6Catalogue identifier of previous version:ADQR_v2_0Journal version of previous version:Comput. Phys. Comm. 176 (2007) 367Does the new version supersede the previous version?:YesNature of problem:Calculation of the relic density of the lightest stable particle in a generic new model of particle physics.Solution method:In numerically solving the evolution equation for the density of dark matter, relativistic formulae for the thermal average are used. All tree-level processes for annihilation and coannihilation of new particles in the model are included. The cross-sections for all processes are calculated exactly with CalcHEP after definition of a model file. Higher-order QCD corrections to Higgs couplings to quark pairs are included.Reasons for new version:The main changes in this new version consist, on the one hand, in improvements of the user interface and treatment of error codes when using spectrum calculators in the MSSM and, on the other hand, on a completely revised code for the calculation of the relic density in the NMSSM based on the code NMSSMTools1.0.2 for the computation of the spectrum.Summary of revisions:

•

The version of CalcHEP was updated to CalcHEP 2.4.

•

The procedure for shared library generation has been improved. Now the libraries are recalculated each time the model is modified.

•

The default value for the top quark mass has been set to 171.4 GeV.

Changes specific to the MSSM model.

•

The deltaMb correction is now included in the B,t,H-vertex and is always included for other Higgs vertices.

•

In case of a fatal error in an RGE program, micrOMEGAs now continues operation while issuing a warning that the given point is not valid. This is important when running scans over parameter space. However this means that the standard ˆC command that could be used to cancel a job now only cancels the RGE program. To cancel a job, use “kill -9 -N” where N is the micrOMEGAs process id, all child processes launched by micrOMEGAs will be killed at once.

•

Following the last SLHA2 release, we use key=26 item of EXTPAR block for the pole mass of the CP-odd Higgs so that micrOMEGAs can now use SoftSUSY for spectrum calculation with EWSB input. The Isajet interface was corrected too, so the user has to recompile the isajet_slha executable. For SuSpect we still support an old “wrong” interface where key=24 is used for the mass of the CP-odd Higgs.

•

In the non-universal SUGRA model, we set the value of M₀ (M1/2,A₀) to the value of the largest subset of equal parameters among scalar masses (gaugino masses, trilinear couplings). In the previous version these parameters were set arbitrarily to be equal to MH2, MG2 and At respectively. The spectrum calculators need an input value for M₀,M1/2 and A₀ for initialisation purposes.

•

We have removed bugs in micrOMEGAs-Isajet interface in case of non-universal SUGRA.

•

$(FFLAGS) is added to compilation instruction of suspect.exe. It was omitted in version 2.0.

•

The treatment of errors in reading of the LesHouches accord file is improved. Now, if the SPINFO block is absent in the SLHA output it is considered as a fatal error.

•

Instructions for calculation of Δρ, μ(g−2), Br(b→sγ) and Br(Bs→μ⁺μ⁻) constraints are included in EWSB sample main programs omg.c/omg.cpp/omg.F.

•

We have corrected the name of the library for neutralino-neutralino annihilation in our sample files MSSM/cs br.*.

Changes specific to the NMSSM model.

•

The NMSSM has been completely revised. Now it is based on NMSSMTools_1.0.2.

•

The deltaMb corrections in the NMSSM are included in the Higgs potential.

CP violation model.

•

We have included in our package the MSSM with CP violation. Our implementation was described in Phys. Rev. D 73 (2006) 115007. It is based on the CPSUPERH package published in Comput. Phys. Comm. 156 (2004) 283.

Unusual features:Depending on the parameters of the model, the program generates additional new code, compiles it and loads it dynamically.Running time:0.2 seconds     

micrOMEGAs 2.0: A program to calculate the relic density of dark matter in a generic model

micrOMEGAs 2.0 is a code which calculates the relic density of a stable massive particle in an arbitrary model. The underlying assumption is that there is a conservation law like R-parity in supersymmetry which guarantees the stability of the lightest odd particle. The new physics model must be incorporated in the notation of CalcHEP, a package for the automatic generation of squared matrix elements. Once this is done, all annihilation and coannihilation channels are included automatically in any model. Cross-sections at v=0, relevant for indirect detection of dark matter, are also computed automatically. The package includes three sample models: the minimal supersymmetric standard model (MSSM), the MSSM with complex phases and the NMSSM. Extension to other models, including non-supersymmetric models, is described.

Program summary

Title of program:micrOMEGAs2.0Catalogue identifier:ADQR_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADQR_v2_0Program obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandComputers for which the program is designed and others on which it has been tested:PC, Alpha, Mac, SunOperating systems under which the program has been tested:UNIX (Linux, OSF1, SunOS, Darwin, Cygwin)Programming language used:C and FortranMemory required to execute with typical data:17 MB depending on the number of processes requiredNo. of processors used:1Has the code been vectorized or parallelized:noNo. of lines in distributed program, including test data, etc.:91 778No. of bytes in distributed program, including test data, etc.:1 306 726Distribution format:tar.gzExternal routines/libraries used:noCatalogue identifier of previous version:ADQR_v1_3Journal reference of previous version:Comput. Phys. Comm. 174 (2006) 577Does the new version supersede the previous version:yesNature of physical problem:Calculation of the relic density of the lightest stable particle in a generic new model of particle physics.Method of solution: In numerically solving the evolution equation for the density of dark matter, relativistic formulae for the thermal average are used. All tree-level processes for annihilation and coannihilation of new particles in the model are included. The cross-sections for all processes are calculated exactly with CalcHEP after definition of a model file. Higher-order QCD corrections to Higgs couplings to quark pairs are included.Reasons for the new version:There are many models of new physics that propose a candidate for dark matter besides the much studied minimal supersymmetric standard model. This new version not only incorporates extensions of the MSSM, such as the MSSM with complex phases, or the NMSSM which contains an extra singlet superfield but also gives the possibility for the user to incorporate easily a new model. For this the user only needs to redefine appropriately a new model file.Summary of revisions:

•

Possibility to include in the package any particle physics model with a discrete symmetry that guarantees the stability of the cold dark matter candidate (LOP) and to compute the relic density of CDM.

•

Compute automatically the cross-sections for annihilation of the LOP at small velocities into SM final states and provide the energy spectra for final states.

•

For the MSSM with input parameters defined at the GUT scale, the interface with any of the spectrum calculator codes reads an input file in the SUSY Les Houches Accord format (SLHA).

•

Implementation of the MSSM with complex parameters (CPV-MSSM) with an interface to CPsuperH to calculate the spectrum.

•

Routine to calculate the electric dipole moment of the electron in the CPV-MSSM.

•

In the NMSSM, new interface compatible with NMHDECAY2.1.

Typical running time:0.2 secUnusual features of the program:Depending on the parameters of the model, the program generates additional new code, compiles it and loads it dynamically.     

SuperIso Relic: A program for calculating relic density and flavor physics observables in Supersymmetry

We describe SuperIso Relic, a public program for evaluation of relic density and flavor physics observables in the minimal supersymmetric extension of the Standard Model (MSSM). SuperIso Relic is an extension of the SuperIso program which adds to the flavor observables of SuperIso the computation of all possible annihilation and coannihilation processes of the LSP which are required for the relic density calculation. All amplitudes have been generated at the tree level with FeynArts/FormCalc, and widths of the Higgs bosons are computed with FeynHiggs at the two-loop level. SuperIso Relic also provides the possibility to modify the assumptions of the cosmological model, and to study their consequences on the relic density.

Program summary

Program title: SuperIso RelicCatalogue identifier: AEGD_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGD_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: yesNo. of lines in distributed program, including test data, etc.: 2 274 720No. of bytes in distributed program, including test data, etc.: 6 735 649Distribution format: tar.gzProgramming language: C (C99 Standard compliant) and FortranComputer: 32- or 64-bit PC, MacOperating system: Linux, MacOSRAM: 100 MbClassification: 1.9, 11.6External routines: ISASUGRA/ISAJET and/or SOFTSUSY, FeynHiggsDoes the new version supersede the previous version?: No (AEAN_v2_0)Nature of problem: Calculation of the lightest supersymmetric particle relic density, as well as flavor physics observables, in order to derive constraints on the supersymmetric parameter space.Solution method: SuperIso Relic uses a SUSY Les Houches Accord file, which can be either generated automatically via a call to SOFTSUSY or ISAJET, or provided by the user. This file contains the masses and couplings of the supersymmetric particles. SuperIso Relic then computes the lightest supersymmetric particle relic density as well as the most constraining flavor physics observables. To do so, it calculates first the widths of the Higgs bosons with FeynHiggs, and then it evaluates the squared amplitudes of the diagrams needed for the relic density calculation. These thousands of diagrams have been previously generated with the FeynArts/FormCalc package. SuperIso Relic is able to perform the calculations in different supersymmetry breaking scenarios, such as mSUGRA, NUHM, AMSB and GMSB.Reasons for new version: This version incorporates the calculation of the relic density, which is often used to constrain Supersymmetry.Summary of revisions:

•

Addition of the relic density calculation

•

Replacement of "float" type by "double".

Unusual features: SuperIso Relic includes the possibility of altering the underlying cosmological model and testing the influence of the cosmological assumptions.Additional comments: This program is closely associated with the "SuperIso" program - CPC Program Library, Catalogue Id. AEAN.Running time:Compilation time: a couple of hours for the statically linked version, a few minutes for the dynamically linked version. Running time: about 1 second, or a few seconds if libraries need to be compiled on the fly.     

A new version of Scilab software package for the study of dynamical systems

This work presents a new version of a software package for the study of chaotic flows, maps and fractals [1]. The codes were written using Scilab, a software package for numerical computations providing a powerful open computing environment for engineering and scientific applications. It was found that Scilab provides various functions for ordinary differential equation solving, Fast Fourier Transform, autocorrelation, and excellent 2D and 3D graphical capabilities. The chaotic behaviors of the nonlinear dynamics systems were analyzed using phase-space maps, autocorrelation functions, power spectra, Lyapunov exponents and Kolmogorov-Sinai entropy. Various well-known examples are implemented, with the capability of the users inserting their own ODE or iterative equations.

New version program summary

Program title: Chaos v2.0Catalogue identifier: AEAP_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAP_v2_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 1275No. of bytes in distributed program, including test data, etc.: 7135Distribution format: tar.gzProgramming language: Scilab 5.1.1. Scilab 5.1.1 should be installed before running the program. Information about the installation can be found at http://wiki.scilab.org/howto/install/windows.Computer: PC-compatible running Scilab on MS Windows or LinuxOperating system: Windows XP, LinuxRAM: below 150 MegabytesClassification: 6.2Catalogue identifier of previous version: AEAP_v1_0Journal reference of previous version: Comput. Phys. Comm. 178 (2008) 788Does the new version supersede the previous version?: YesNature of problem: Any physical model containing linear or nonlinear ordinary differential equations (ODE).Solution method:

1.

Numerical solving of ordinary differential equations for the study of chaotic flows. The chaotic behavior of the nonlinear dynamical system is analyzed using Poincare sections, phase-space maps, autocorrelation functions, power spectra, Lyapunov exponents and Kolmogorov-Sinai entropies.

2.

Numerical solving of iterative equations for the study of maps and fractals.

Reasons for new version: The program has been updated to use the new version 5.1.1 of Scilab with new graphical capabilities [2]. Moreover, new use cases have been added which make the handling of the program easier and more efficient.Summary of revisions:

1.

A new use case concerning coupled predator-prey models has been added [3].

2.

Three new use cases concerning fractals (Sierpinsky gasket, Barnsley's Fern and Tree) have been added [3].

3.

The graphical user interface (GUI) of the program has been reconstructed to include the new use cases.

4.

The program has been updated to use Scilab 5.1.1 with the new graphical capabilities.

Additional comments: The program package contains 12 subprograms.

•

interface.sce - the graphical user interface (GUI) that permits the choice of a routine as follows

•

1.sci - Lorenz dynamical system

•

2.sci - Chua dynamical system

•

3.sci - Rosler dynamical system

•

4.sci - Henon map

•

5.sci - Lyapunov exponents for Lorenz dynamical system

•

6.sci - Lyapunov exponent for the logistic map

•

7.sci - Shannon entropy for the logistic map

•

8.sci - Coupled predator-prey model

•

1f.sci - Sierpinsky gasket

•

2f.sci - Barnsley's Fern

•

3f.sci - Barnsley's Tree

Running time: 10 to 20 seconds for problems that do not involve Lyapunov exponents calculation; 60 to 1000 seconds for problems that involve high orders ODE, Lyapunov exponents calculation and fractals.References:

[1]

C.C. Bordeianu, C. Besliu, Al. Jipa, D. Felea, I. V. Grossu, Comput. Phys. Comm. 178 (2008) 788.

[2]

S. Campbell, J.P. Chancelier, R. Nikoukhah, Modeling and Simulation in Scilab/Scicos, Springer, 2006.

[3]

R.H. Landau, M.J. Paez, C.C. Bordeianu, A Survey of Computational Physics, Introductory Computational Science, Princeton University Press, 2008.

     

yambo: An ab initio tool for excited state calculations

yambo is an ab initio code for calculating quasiparticle energies and optical properties of electronic systems within the framework of many-body perturbation theory and time-dependent density functional theory. Quasiparticle energies are calculated within the GW approximation for the self-energy. Optical properties are evaluated either by solving the Bethe-Salpeter equation or by using the adiabatic local density approximation. yambo is a plane-wave code that, although particularly suited for calculations of periodic bulk systems, has been applied to a large variety of physical systems. yambo relies on efficient numerical techniques devised to treat systems with reduced dimensionality, or with a large number of degrees of freedom. The code has a user-friendly command-line based interface, flexible I/O procedures and is interfaced to several publicly available density functional ground-state codes.

Program summary

Program title:yamboCatalogue identifier: AEDH_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDH_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GNU General Public Licence v2.0No. of lines in distributed program, including test data, etc.: 149 265No. of bytes in distributed program, including test data, etc.: 2 848 169Distribution format: tar.gzProgramming language: Fortran 95, CComputer: any computer architecture, running any flavor of UNIXOperating system: GNU/Linux, AIX, Irix, OS/XHas the code been vectorised or parallelized?: YesRAM: 10-1000 MbytesClassification: 7.3, 4.4, 7.2External routines:

•

BLAS (http://www.netlib.org/blas/)

•

LAPACK (http://www.netlib.org/lapack/)

•

MPI (http://www-unix.mcs.anl.gov/mpi/) is optional.

•

BLACS (http://www.netlib.org/scalapack/) is optional.

•

SCALAPACK (http://www.netlib.org/scalapack/) is optional.

•

FFTW (http://www.fftw.org/) is optional.

•

netCDF (http://www.unidata.ucar.edu/software/netcdf/) is optional.

Nature of problem: Calculation of excited state properties (quasiparticles, excitons, plasmons) from first principles.Solution method: Many body perturbation theory (Dyson equation, Bethe Salpeter equation) and time-dependent density functional theory. Quasiparticle approximation. Plasmon-pole model for the dielectric screening. Plane wave basis set with norm conserving pseudopotentials.Unusual features: During execution, yambo supplies estimates of the elapsed and remaining time for completion of each runlevel. Very friendly shell-based user-interface.Additional comments:yambo was known as “SELF” prior to GPL release. It belongs to the suite of codes maintained and used by the European Theoretical Spectroscopy Facility (ETSF) [1].Running time: The typical yambo running time can range from a few minutes to some days depending on the chosen level of approximation, and on the property and physical system under study.References:[1] The European Theoretical Spectroscopy Facility, http://www.etsf.eu.     

Dark matter direct detection rate in a generic model with micrOMEGAs_2.2

We present a new module of the micrOMEGAs package for the calculation of WIMP-nuclei elastic scattering cross sections relevant for the direct detection of dark matter through its interaction with nuclei in a large detector. With this new module, the computation of the direct detection rate is performed automatically for a generic model of new physics which contains a WIMP candidate. This model needs to be implemented within micrOMEGAs 2.2.

Program summary

Program title: micrOMEGAs2.2Catalogue identifier: ADQR_v2_2Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADQR_v2_2.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 206 949No. of bytes in distributed program, including test data, etc.: 2 245 230Distribution format: tar.gzProgramming language: C and FortranComputer: PC, Alpha, MacOperating system: UNIX (Linux, OSF1, Darwin, Cygwin)RAM: 17 MB depending on the number of processes requiredClassification: 1.9, 11.6Catalogue identifier of previous version: ADQR_v2_1Journal reference of previous version: Comput. Phys. Comm. 177 (2007) 894Does the new version supersede the previous version?: YesNature of problem: Calculation of the relic density and of direct and indirect detection rates of the lightest stable particle in a generic new model of particle physics.Solution method: In numerically solving the evolution equation for the density of darkmatter, relativistic formulae for the thermal average are used. All tree-level processes for annihilation and coannihilation of new particles in the model are included. The cross-sections for all processes are calculated exactly with CalcHEP after definition of a model file. Higher-order QCD corrections to Higgs couplings to quark pairs are included. The coefficients of the effective Lagrangian which describes the interaction of WIMPS with nucleons are extracted automatically.Reasons for new version: This version contains a new module for the computation of the rate for the direct detection of dark matter through its interaction with nuclei in a large detector.Summary of revisions:

•

New module for the calculation of the WIMP-nuclei elastic scattering cross sections relevant for the direct detection of dark matter through its interaction with nuclei in a large detector. The computation of the direct detection rate is performed automatically for a generic model of new physics which contains a WIMP candidate.

•

Different nuclear form factors or WIMPs velocity distribution can easily be implemented by the user.

•

Implementation of non-supersymmetric models such as a little Higgs model and a model with a right-handed neutrino dark matter.

Unusual features: Depending on the parameters of the model, the program generates additional new code, compiles it and loads it dynamically.Running time: 0.2 sec     

SPICE: Simulation Package for Including Flavor in Collider Events

We describe SPICE: Simulation Package for Including Flavor in Collider Events. SPICE takes as input two ingredients: a standard flavor-conserving supersymmetric spectrum and a set of flavor-violating slepton mass parameters, both of which are specified at some high “mediation” scale. SPICE then combines these two ingredients to form a flavor-violating model, determines the resulting low-energy spectrum and branching ratios, and outputs HERWIG and SUSY Les Houches files, which may be used to generate collider events. The flavor-conserving model may be any of the standard supersymmetric models, including minimal supergravity, minimal gauge-mediated supersymmetry breaking, and anomaly-mediated supersymmetry breaking supplemented by a universal scalar mass. The flavor-violating contributions may be specified in a number of ways, from specifying charges of fields under horizontal symmetries to completely specifying all flavor-violating parameters. SPICE is fully documented and publicly available, and is intended to be a user-friendly aid in the study of flavor at the Large Hadron Collider and other future colliders.

Program summary

Program title: SPICECatalogue identifier: AEFL_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFL_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 8153No. of bytes in distributed program, including test data, etc.: 67 291Distribution format: tar.gzProgramming language: C++Computer: Personal computerOperating system: Tested on Scientific Linux 4.xClassification: 11.1External routines: SOFTSUSY [1,2] and SUSYHIT [3]Nature of problem: Simulation programs are required to compare theoretical models in particle physics with present and future data at particle colliders. SPICE determines the masses and decay branching ratios of supersymmetric particles in theories with lepton flavor violation. The inputs are the parameters of any of several standard flavor-conserving supersymmetric models, supplemented by flavor-violating parameters determined, for example, by horizontal flavor symmetries. The output are files that may be used for detailed simulation of supersymmetric events at particle colliders.Solution method: Simpson's rule integrator, basic algebraic computation.Additional comments: SPICE interfaces with SOFTSUSY and SUSYHIT to produce the low energy sparticle spectrum. Flavor mixing for sleptons and sneutrinos is fully implemented; flavor mixing for squarks is not included.Running time: <1 minute. Running time is dominated by calculating the possible and relevant three-body flavor-violating decays of sleptons, which is usually 10-15 seconds per slepton.References:

[1]

B.C. Allanach, Comput. Phys. Commun. 143 (2002) 305, arXiv:hep-ph/0104145.

[2]

B.C. Allanach, M.A. Bernhardt, arXiv:0903.1805 [hep-ph].

[3]

A. Djouadi, M.M. Muhlleitner, M. Spira, Acta Phys. Pol. B 38 (2007) 635, arXiv:hep-ph/0609292.

     

LCG MCDB—a knowledgebase of Monte-Carlo simulated events

In this paper we report on LCG Monte-Carlo Data Base (MCDB) and software which has been developed to operate MCDB. The main purpose of the LCG MCDB project is to provide a storage and documentation system for sophisticated event samples simulated for the LHC Collaborations by experts. In many cases, the modern Monte-Carlo simulation of physical processes requires expert knowledge in Monte-Carlo generators or significant amount of CPU time to produce the events. MCDB is a knowledgebase mainly dedicated to accumulate simulated events of this type. The main motivation behind LCG MCDB is to make the sophisticated MC event samples available for various physical groups. All the data from MCDB is accessible in several convenient ways. LCG MCDB is being developed within the CERN LCG Application Area Simulation project.

Program summary

Program title: LCG Monte-Carlo Data BaseCatalogue identifier: ADZX_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZX_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GNU General Public LicenceNo. of lines in distributed program, including test data, etc.: 30 129No. of bytes in distributed program, including test data, etc.: 216 943Distribution format: tar.gzProgramming language: PerlComputer: CPU: Intel Pentium 4, RAM: 1 Gb, HDD: 100 GbOperating system: Scientific Linux CERN 3/4RAM: 1 073 741 824 bytes (1 Gb)Classification: 9External routines:

•

perl >= 5.8.5;

•

Perl modules

○

DBD-mysql >= 2.9004,

○

File::Basename,

○

GD::SecurityImage,

○

GD::SecurityImage::AC,

○

Linux::Statistics,

○

XML::LibXML > 1.6,

○

XML::SAX,

○

XML::NamespaceSupport;

•

Apache HTTP Server >= 2.0.59;

•

mod auth external >= 2.2.9;

•

edg-utils-system RPM package;

•

gd >= 2.0.28;

•

rpm package CASTOR-client >= 2.1.2-4;

•

arc-server (optional)

Nature of problem: Often, different groups of experimentalists prepare similar samples of particle collision events or turn to the same group of authors of Monte-Carlo (MC) generators to prepare the events. For example, the same MC samples of Standard Model (SM) processes can be employed for the investigations either in the SM analyses (as a signal) or in searches for new phenomena in Beyond Standard Model analyses (as a background). If the samples are made available publicly and equipped with corresponding and comprehensive documentation, it can speed up cross checks of the samples themselves and physical models applied. Some event samples require a lot of computing resources for preparation. So, a central storage of the samples prevents possible waste of researcher time and computing resources, which can be used to prepare the same events many times.Solution method: Creation of a special knowledgebase (MCDB) designed to keep event samples for the LHC experimental and phenomenological community. The knowledgebase is realized as a separate web-server (http://mcdb.cern.ch). All event samples are kept on types at CERN. Documentation describing the events is the main contents of MCDB. Users can browse the knowledgebase, read and comment articles (documentation), and download event samples. Authors can upload new event samples, create new articles, and edit own articles.Restrictions: The software is adopted to solve the problems, described in the article and there are no any additional restrictions.Unusual features: The software provides a framework to store and document large files with flexible authentication and authorization system. Different external storages with large capacity can be used to keep the files. The WEB Content Management System provides all of the necessary interfaces for the authors of the files, end-users and administrators.Running time: Real time operations.References:[1] The main LCG MCDB server, http://mcdb.cern.ch/.[2] P. Bartalini, L. Dudko, A. Kryukov, I.V. Selyuzhenkov, A. Sherstnev, A. Vologdin, LCG Monte-Carlo data base, hep-ph/0404241.[3] J.P. Baud, B. Couturier, C. Curran, J.D. Durand, E. Knezo, S. Occhetti, O. Barring, CASTOR: status and evolution, cs.oh/0305047.     

Maple procedures for the coupling of angular momenta. An up-date of the Racah module

An up-date of the Racah module is presented, adopted to Maple 11 and 12, which supports both, algebraic manipulations of expressions from Racah's algebra as well as numerical computations of many functions and symbols from the theory of angular momentum. The functions that are known to the program include the Wigner rotation matrices and n-j symbols, Clebsch-Gordan and Gaunt coefficients, spherical harmonics of various kinds as well as several others.

Program summary

Program title:RacahCatalogue identifier: ADFV_v10_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADFV_v10_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 30 436No. of bytes in distributed program, including test data, etc.: 544 866Distribution format: tar.gzProgramming language: Maple 11 and 12Computer: All computers with a license for the computer algebra package Maple [1]Operating system: Suse Linux 10.2+ and Ubuntu 8.10Classification: 4.1, 5Catalogue identifier of previous version: ADFV_v9_0Journal reference of previous version: Comput. Phys. Comm. 174 (2006) 616Does the new version supersede the previous version?: YesNature of problem: The theories of angular momentum and spherical tensor operators, sometimes known also as Racah's algebra, provide a powerful calculus for studying spin networks and (quantum) many-particle systems. For an efficient use of these theories, however, one requires not only a reliable handling of a large number of algebraic transformations and rules but, more often than not, also a fast access to their standard quantities, such as the Wigner n-j symbols, Clebsch-Gordan coefficients, spherical harmonics of various kinds, the rotation matrices, and many others.Solution method: A set of Maple procedures has been developed and maintained during the last decade which supports both, algebraic manipulations as well as fast computations of the standard expressions and symbols from the theory of angular momentum [2,3]. These procedures are based on a sizeable set of group-theoretical (and often rather sophisticated) relations which has been discussed and proven in the literature; see the monograph by Varshalovich et al. [4] for a comprehensive compilation. In particular the algebraic manipulation of complex (Racah) expressions may result in considerable simplifications, thus reducing the ‘numerical costs’, and often help obtain further insight into the behaviour of physical systems.Reasons for new version: A revision of the Racah module became necessary for mainly three reasons: (i) Since the last extension of the Racah procedures [5], which was developed within the framework of Maple 8, several updates of Maple were distributed by the vendors (currently Maple 13) and required a number of adaptations to the source code; (ii) the increasing size and program structure of the Racah module made it advisible to separate the (procedures for the treatment of the) atomic shell model from the manipulation and computation of Racah expressions. Therefore, the computation of angular coefficients for different coupling schemes, (grand) coefficients of fractional parentage as well as the matrix elements (of various irreducible tensors from the shell model) is to be maintained from now on independently within the Jucys module; (iii) a number of bugs and inconsistencies have been reported to us and corrected in the present version.Summary of revisions: In more detail, the following changes have been made:

1.

Since recent versions of Maple now support the automatic type checking of all incoming arguments and the definition of user-defined types; we have adapted most of the code to take advantage of these features, and especially those commands that are accessible by the user.

2.

In the computation of the Wigner n-j symbols and Clebsch-Gordan coefficients, we now return a ‘0’ in all cases in which the triangular rules are not fulfilled, for example, if δ(a,b,c)=0 for or . This change in the program saves the user making these tests on the quantum numbers explicitly everytime (in the summation over more complex expressions) that such a symbol or coefficient is invoked. The program still terminates with an error message if the (half-integer and integer) angular momentum quantum numbers appear in an inproper combination.

3.

While a recursive generation of the Wigner 3-j and 6-j symbols [6] may reduce the costs of some computations (and has thus been utilized in the past), it also makes the program rather sophisticated, especially if an algebraic evaluation or computations with a high number of Digits need to be supported by the same generic commands. The following procedures are therefore no longer supported by the Racah module:Racah_compute_w3j_jrange(), Racah_compute_w3j_mrange(),Racah_compute_w3j_recursive(), Racah_compute_w6j_range(), andRacah_compute_w6j_recursive().On most PCs, a sequential computation of all requested symbols is carried out within the same time basically.

4.

Because the module Jucys has grown to a size of about 35,000 lines of code and data, it appears helpful and necessary to maintain it independently. The procedures from the Jucys modules were designed to facilitate the computation of matrix elements of the unit tensors, the coefficients of fractional parentage (of various types) as well as transformation matrices between different coupling schemes [7] and are, thus, independent of the Racah module (although they typically require that the Racah code is available). The Jucys module is no longer distributed together with the present code.

5.

Apart from the Wigner n-j symbols (see above), some minor bugs have been reported and corrected in Racah_expand() and Racah_set().

6.

To facilitate the test of the installation and as a first tutorial on the module, we now provide the Maple worksheet Racah-tests-2009-maple12.mw in the Racah2009 root directory. This worksheet contains the examples and test cases from the previous versions. For the test of the installation, it is recommended that a ‘copy’ of this worksheet is saved and compared to the results from the re-run. It can be used also as a helpful source to define new examples in interactive work with the Racah module.

The Racah module is distributed in a tar file ADFV_v10_0.tar.gz from which the RACAH2009 root directory is (re-)generated by the command tar -zxvf ADFV_v10_0.tar.gz. This directory contains the source code libraries (tested for Maple 11 and 12), a Read.me for the installation of the program, the worksheet Racah-tests-2009-maple12.mw as well as the document Racah-commands-2009.pdf. This .pdf document serves as a Short Reference Manual and provides the definition of all the data structures of the Racah program together with an alphabetic list of all user relevant (and exported) commands. Although emphasis was placed on preserving the compatibility of the program with earlier releases of Maple, this cannot always be guaranteed due to changes in the Maple syntax. The Racah2009 root also contains an example of a .mapleinit file that can be modified and incorporated into the user's home directory to make the Racah module accessible like any other module of Maple. As mentioned above, the worksheet Racah-tests-2009-maple12.mw, help test the installation and may serve as a first tutorial.Restrictions: The (Racah) program is based on the concept of Racah expressions [cf. Fig. 1 in Ref. [4]] which, in principle, may contain any number of Wigner n-j symbols (n?9), Clebsch-Gordan coefficients, spherical harmonics and/or rotation matrices. In practise, of course, the required time and the success of an evaluation procedure depends on the complexity of the expressions and on the storage available, sometimes also on Maple's internal garbage treatment. In some cases, it is advisable to attempt first a simplification of the magnetic quantum numbers for a given expression before the summation over further 6-j and 9-j symbols should be taken into account. For all other quantities (that are compiled in Ref. [8], Tables 1 and 2, and explained in more detail in the Short Reference Manual, Racah-commands-2009.pdf), we currently just facilitate fast numerical computations by exploiting, as far as possible, Maple's hardware floating-point model. The program also supports simplifications on the Wigner rotation matrices. In integrals over the rotation matrices, products of up to three Wigner D-functions or reduced matrices (with the same angular arguments) are recognized; for the integration over a solid angle, however, the domain of integration must be specified explicitly for the Euler angles α and γ in order to force Maple to generate a constant of integration. In the course of the evaluation of Racah expressions, it is, in practice, often difficult to check internally whether all substructures of an expression are defined properly. Therefore, the user must ensure that all angular momenta (if given explicitly) must finally evaluate to integer and half-integer values and that they satisfy proper coupling conditions.Unusual features: The Racah program is designed for interactive use and for providing a quick and algebraic evaluation of (complex) expressions from Racah's algebra. In the evaluation, it exploits a large set of sum rules which are known from Racah's algebra and which may include (multiple) summations over dummy indices; see Varshalovich et al. [5] for a more detailed account of the theory. One strength of the program is that it recognizes automatically the symmetries of the symbols and functions, and that it applies also (some of) the graphical rules due to Yutsis and coworkers [9]. As before, the result of the evaluation process will be provided as Racah expressions, if a further simplification could be achieved, and may hence be used for further derivations and calculations within the given framework. In dealing with recoupling coefficients, these coefficients can be entered simply as a string of angular momenta (variables), separated by commas, and very similar to how they appear in mathematical texts. This is a crucial advantage of the program, compared with previous developments, for which the angular momenta and coupling coefficients had often to be given in a very detailed format. A Short Reference Manual to all procedures of the Racah program is provided by this distribution; it also contains the worksheet Racah-tests-2009-maple12.mw that contains the examples from all previous versions and may help test the installation. This worksheet can serve as a first tutorial to the Racah procedures. In the past, the Racah program has been utilized extensively in a number of applications including angular and polarization studies of heavy ions [10], angular distributions and correlation functions following photon-induced excitation processes [11], entanglement studies [12], in application of point-group symmetries and several others.Running time: The worksheet supplied with the distribution takes about 1 minute to run.References:

[1] Maple is a registered trademark of Waterloo Maple Inc.

[2] S. Fritzsche, Comp. Phys. Commun. 103 (1997) 51.

[3] S. Fritzsche, S. Varga, D. Geschke, B. Fricke, Comp. Phys. Commun. 111 (1998) 167;

T. Ingho, S. Fritzsche, B. Fricke, Comp. Phys. Commun. 139 (2001) 297;

S. Fritzsche, T. Ingho, T. Bastug, M. Tomaselli, Comp. Phys. Commun. 139 (2001) 314.

[4] D.A. Varshalovich, A.N. Moskalev, V.K. Khersonskii, Quantum Theory of Angular Momentum, World Scientific, Singapore a.o., 1988.

[5] J. Pagaran, S. Fritzsche, G. Gaigalas, Comp. Phys. Commun. 174 (2006) 616.

[6] K. Schulten, R.G. Gordon, Comp. Phys. Commun. 11 (1976) 269.

[7] G. Gaigalas, S. Fritzsche, B. Fricke, Comp. Phys. Commun. 135 (2001) 219;

G. Gaigalas, S. Fritzsche, Comp. Phys. Commun. 149 (2002) 39;

G. Gaigalas, O. Scharf, S. Fritzsche, Comp. Phys. Commun. 166 (2005) 141.

[8] S. Fritzsche, T. Ingho, M. Tomaselli, Comp. Phys. Commun. 153 (2003) 424.

[9] A.P. Yutsis, I.B. Levinson, V.V. Vanagas, The Theory of Angular Momentum, Israel Program for Scientific Translation, Jerusalem, 1962.

[10] S. Fritzsche, P. Indelicato, T. Stöhlker, J. Phys. B 38 (2005) S707.

[11] M. Kitajima, M. Okamoto, M. Hoshino, et al., J. Phys. B 35 (2002) 3327;

N.M. Kabachnik, S. Fritzsche, A.N. Grum-Grzhimailo, et al., Phys. Reports 451 (2007) 155;

S. Fritzsche, A.N. Grum-Grzhimailo, E.V. Gryzlova, N.M. Kabachnik, J. Phys. B 41 (2008) 165601;

T. Radtke, et al., Phys. Rev. A 77 (2008) 022507.

[12] T. Radtke, S. Fritzsche, Comp. Phys. Commun. 175 (2006) 145.

     

Ten commandments for good default expression simplification

This article provides goals for the design and improvement of default computer algebra expression simplification. These goals can also help users recognize and partially circumvent some limitations of their current computer algebra systems. Although motivated by computer algebra, many of the goals are also applicable to manual simplification, indicating what transformations are necessary and sufficient for good simplification when no particular canonical result form is required.After motivating the ten goals, the article then explains how the Altran partially factored form for rational expressions was extended for Derive and for the computer algebra in Texas Instruments products to help fulfill these goals. In contrast to the distributed Altran representation, this recursive partially factored semi-fraction form:

•

does not unnecessarily force common denominators,

•

discovers and preserves significantly more factors,

•

can represent general expressions, and

•

can produce an entire spectrum from fully factored over a common denominator through complete multivariate partial fractions, including a dense subset of all intermediate forms.

     

GeodesicViewer - A tool for exploring geodesics in the theory of relativity

The GeodesicViewer realizes exocentric two- and three-dimensional illustrations of lightlike and timelike geodesics in the general theory of relativity. By means of an intuitive graphical user interface, all parameters of a spacetime as well as the initial conditions of the geodesics can be modified interactively. This makes the GeodesicViewer a useful instrument for the exploration of geodesics in four-dimensional Lorentzian spacetimes.

Program summary

Program title: GeodesicViewerCatalogue identifier: AEFP_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFP_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 168 868No. of bytes in distributed program, including test data, etc.: 6 076 202Distribution format: tar.gzProgramming language: C++, Qt, Qwt, OpenGLComputer: All platforms with a C++ compiler, Qt, Qwt, OpenGLOperating system: Linux, Mac OS XRAM: 24 MbytesClassification: 1.5External routines:

•

Gnu Scientific Library (GSL) (http://www.gnu.org/software/gsl/)

•

Motion4D (included in the package). The Motion4D library can also be downloaded from CPC. Catalogue identifier: AEEX

•

Qt (http://qt.nokia.com/downloads)

•

Qwt (http://qwt.sourceforge.net/)

•

OpenGL (http://www.opengl.org/)

Nature of problem: Illustrate geodesics in four-dimensional Lorentzian spacetimes.Solution method: Integration of ordinary differential equations. 3D-Rendering via OpenGL.Running time: Interactive. The examples given take milliseconds.     

Analysis of architecture evaluation data

The output of 18 software architecture evaluations is analyzed. The goal of the analysis is to find patterns in the important quality attributes and risk themes identified in the evaluations. The major results are

•

A categorization of risk themes.

•

The observation that twice as many risk themes are risks of “omission” as are risks of “commission”.

•

A failure to find a relationship between the business and mission goals of a system and the risk themes from an evaluation of that system.

•

A failure to find a correlation between the domain of a system being evaluated and the important quality attributes for that system.

•

A wide diversity of names used for various quality attributes.

The results of this investigation have application to practitioners by suggesting activities on which developers should put greater focus. They also have application to researchers by suggesting further areas of investigation.     

wannier90: A tool for obtaining maximally-localised Wannier functions

We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in real space. This is done in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. As a result, wannier90 is independent of the basis set used in the underlying calculation to obtain the Bloch states. Therefore, it may be interfaced straightforwardly to any electronic structure code. The locality of MLWF can be exploited to compute band-structure, density of states and Fermi surfaces at modest computational cost. Furthermore, wannier90 is able to output MLWF for visualisation and other post-processing purposes. Wannier functions are already used in a wide variety of applications. These include analysis of chemical bonding in real space; calculation of dielectric properties via the modern theory of polarisation; and as an accurate and minimal basis set in the construction of model Hamiltonians for large-scale systems, in linear-scaling quantum Monte Carlo calculations, and for efficient computation of material properties, such as the anomalous Hall coefficient. wannier90 is freely available under the GNU General Public License from http://www.wannier.org/.

Program summary

Program title: wannier90Catalogue identifier: AEAK_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAK_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 556 495No. of bytes in distributed program, including test data, etc.: 5 709 419Distribution format: tar.gzProgramming language: Fortran 90, perlComputer: any architecture with a Fortran 90 compilerOperating system: Linux, Windows, Solaris, AIX, Tru64 Unix, OSXRAM: 10 MBWord size: 32 or 64Classification: 7.3External routines:

•

BLAS (http://www/netlib.org/blas).

•

LAPACK (http://www.netlib.org/lapack).

Both available under open-source licenses.Nature of problem: Obtaining maximally-localised Wannier functions from a set of Bloch energy bands that may or may not be entangled.Solution method: In the case of entangled bands, the optimally-connected subspace of interest is determined by minimising a functional which measures the subspace dispersion across the Brillouin zone. The maximally-localised Wannier functions within this subspace are obtained by subsequent minimisation of a functional that represents the total spread of the Wannier functions in real space. For the case of isolated energy bands only the second step of the procedure is required.Unusual features: Simple and user-friendly input system. Wannier functions and interpolated band structure output in a variety of file formats for visualisation.Running time: Test cases take 1 minute.References:

[1] 

N. Marzari, D. Vanderbilt, Maximally localized generalized Wannier functions for composite energy bands, Phys. Rev. B 56 (1997) 12847.

[2] 

I. Souza, N. Marzari, D. Vanderbilt, Maximally localized Wannier functions for entangled energy bands, Phys. Rev. B 65 (2001) 035109.