micrOMEGAs_3: A program for calculating dark matter observables

micrOMEGAs  is a code to compute dark matter observables in generic extensions of the standard model. This new version of micrOMEGAs  is a major update which includes a generalization of the Boltzmann equations to accommodate models with asymmetric dark matter or with semi-annihilation and a first approach to a generalization of the thermodynamics of the Universe in the relic density computation. Furthermore a switch to include virtual vector bosons in the final states in the annihilation cross sections or relic density computations is added. Effective operators to describe loop-induced couplings of Higgses to two-photons or two-gluons are introduced and reduced couplings of the Higgs are provided allowing for a direct comparison with recent LHC results. A module that computes the signature of DM captured in celestial bodies in neutrino telescopes is also provided. Moreover the direct detection module has been improved as concerns the implementation of the strange “content” of the nucleon. New extensions of the standard model are included in the distribution.     

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:

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Compatibility with the SLHA2 input file format

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Implementation of the calculation of the muon anomalous magnetic moment

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

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Implementation of observables related to K meson decays

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

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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     

HFOLD - A program package for calculating two-body MSSM Higgs decays at full one-loop level

HFOLD (Higgs Full One Loop Decays) is a Fortran program package for calculating all MSSM Higgs two-body decay widths and the corresponding branching ratios at full one-loop level. The package is done in the SUSY Parameter Analysis convention and supports the SUSY Les Houches Accord input and output format.

Program summary

Program title: HFOLDCatalogue identifier: AEJG_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJG_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.: 340 621No. of bytes in distributed program, including test data, etc.: 1 760 051Distribution format: tar.gzProgramming language: Fortran 77Computer: Workstation, PCOperating system: LinuxRAM: 524 288 000 BytesClassification: 11.1External routines: LoopTools 2.2 (http://www.feynarts.de/looptools/), SLHALib 2.2 (http://www.feynarts.de/slha/). The LoopTools code is included in the distribution package.Nature of problem: A future high-energy e⁺e⁻ linear collider will be the best environment for the precise measurements of masses, cross sections, branching ratios, etc. Experimental accuracies are expected at the per-cent down to the per-mile level. These must be matched from the theoretical side. Therefore higher order calculations are mandatory.Solution method: This program package calculates all MSSM Higgs two-body decay widths and the corresponding branching ratios at full one-loop level. The renormalization is done in the DR scheme following the SUSY Parameter Analysis convention. The program supports the SUSY Les Houches Accord input and output format.Running time: The example provided takes only a few seconds to run.     

Indirect search for dark matter with micrOMEGAs_2.4

We present a new module of micrOMEGAs devoted to the computation of indirect signals from dark matter annihilation in any new model with a stable weakly interacting particle. The code provides the mass spectrum, cross-sections, relic density and exotic fluxes of gamma rays, positrons and antiprotons. The propagation of charged particles in the Galactic halo is handled with a new module that allows to easily modify the propagation parameters.

Program summary

Program title: micrOMEGAs2.4Catalogue identifier: ADQR_v2_3Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADQR_v2_3.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.: 401 126No. of bytes in distributed program, including test data, etc.: 6 583 596Distribution format: tar.gzProgramming language: C and FortranComputer: PC, Alpha, Mac, SunOperating system: UNIX (Linux, OSF1, SunOS, Darwin, Cygwin)RAM: 50 MB depending on the number of processes requiredClassification: 1.9, 11.6Catalogue identifier of previous version: ADQR_v2_3Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 747Does the new version supersede the previous version?: YesNature of problem: Calculation of the relic density and 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 dark matter, relativistic formulas 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. The propagation of the charged cosmic rays is solved within a semi-analytical two-zone model.Reasons for new version: There are many experiments that are currently searching for the remnants of dark matter annihilation. In this version we perform the computation of indirect signals from dark matter annihilation in any new model with a stable weakly interacting particle. We include the propagation of charged particles in the Galactic halo.Summary of revisions:

• • 

  Annihilation cross-sections for all 2-body tree-level processes and for radiative emission of a photon for all models.

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  Annihilation cross-sections into polarised gauge bosons.

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  Annihilation cross-sections for the loop induced processes γγ and γZ0 in the MSSM.

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  Modelling of the DM halo with a general parameterization and with the possibility of including DM clumps.

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  Computation of the propagation of charged particles through the Galaxy, including the possibility of modifying the propagation parameters.

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  Effect of solar modulation on the charged particle spectrum.

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  Model independent predictions of the indirect detection signals.

Unusual features: Depending on the parameters of the model, the program generates additional new code, compiles it and loads it dynamically.Running time: 3 sec     

SuperLFV: An SLHA tool for lepton flavor violating observables in supersymmetric models

We introduce SuperLFV, a numerical tool for calculating low-energy observables that exhibit charged lepton flavor violation (LFV) in the context of the minimal supersymmetric standard model (MSSM). As the Large Hadron Collider and MEG, a dedicated μ⁺→e⁺γ${\mu }^{+}\to e^{+}\gamma$ experiment, are presently acquiring data, there is need for tools that provide rapid discrimination of models that exhibit LFV. SuperLFV accepts a spectrum file compliant with the SUSY Les Houches Accord (SLHA), containing the MSSM couplings and masses with complex phases at the supersymmetry breaking scale. In this manner, SuperLFV is compatible with but divorced from existing SLHA spectrum calculators that provide the low energy spectrum. Hence, input spectra are not confined to the LFV sources provided by established SLHA spectrum calculators. Input spectra may be generated by personal code or by hand, allowing for arbitrary models not supported by existing spectrum calculators.     

SUSY_FLAVOR: A computational tool for FCNC and CP-violating processes in the MSSM

We present SUSY_FLAVOR – a Fortran 77 program that calculates important leptonic and semi-leptonic low-energy observables in the general R-parity conserving MSSM. For a set of input MSSM parameters, the code gives predictions for the , , and mixing parameters; B→Xsγ, Bs,d→l⁺l⁻, and decay branching ratios; and the electric dipole moments of the leptons and the neutron. All these quantities are calculated at one-loop level (with some higher-order QCD corrections included) in the exact sfermion mass eigenbasis, without resorting to mass insertion approximations. The program can be obtained from http://www.fuw.edu.pl/susy_flavor.

Program summary

Program title: SUSY_FLAVORCatalogue identifier: AEGV_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGV_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.: 14 603No. of bytes in distributed program, including test data, etc.: 82 126Distribution format: tar.gzProgramming language: Fortran 77Computer: PCs and workstationsOperating system: Any, tested on LinuxClassification: 11.6Nature of problem: Predicting CP-violating observables, meson mixing parameters and branching ratios for a set of rare processes in the general R-parity conserving MSSM.Solution method: We use standard quantum theoretical methods to calculate Wilson coefficients in MSSM and at one loop including QCD corrections at higher orders when this is necessary and possible. The input parameters can be read from an external file in SLHA format.Restrictions: The results apply only to the case of MSSM with R-parity conservation.Running time: For single parameter set approximately 1 s in double precision on a PowerBook Mac G4.     

SOFTSUSY: A program for calculating supersymmetric spectra

SOFTSUSY is a program which accurately calculates the spectrum of superparticles in the Minimal Supersymmetric Standard Model (MSSM). The program solves the renormalisation group equations with theoretical constraints on soft supersymmetry breaking terms provided by the user. Weak-scale gauge coupling and fermion mass data (including one-loop finite MSSM corrections) are used as a boundary condition, as well as successful radiative electroweak symmetry breaking. The program can also calculate a measure of fine-tuning. The program structure has been designed to easily generalize to extensions of the MSSM . This article serves as a self-contained guide to prospective users, and indicates the conventions and approximations used. Sample results are compared with similar calculations in the literature.     

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:

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The version of CalcHEP was updated to CalcHEP 2.4.

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

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

Changes specific to the MSSM model.

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

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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.

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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.

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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.

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

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

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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.

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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.

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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.

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

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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:

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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.

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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.

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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).

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

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

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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.     

FeynHiggs: A program for the calculation of MSSM Higgs-boson observables - Version 2.6.5

FeynHiggs is a Fortran code for the calculation of physical observables in the field of high-energy physics. FeynHiggs calculates various observables in the Higgs sector of the Minimal Supersymmetric Standard Model (MSSM) for real or complex parameters. These observables comprise Higgs-boson masses, mixing angles, couplings, Tevatron/LHC production cross-sections, branching ratios, as well as some additional observables such as Δρ, MW, the effective leptonic weak mixing angle, μ(g−2), BR(b→sγ), electric dipole moments.

New version program summary

Program title: FeynHiggs v2.6.5Catalogue identifier: ADKT_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADKT_v2_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GPLNo. of lines in distributed program, including test data, etc.: 156 455No. of bytes in distributed program, including test data, etc.: 1 058 758Distribution format: tar.gzProgramming language: Fortran 77, C, MathematicaComputer: Intel/AMD, PowerPC, AlphaOperating system: Linux, Windows (Cygwin), Mac OS, Tru64 UnixRAM: insignificant (typically a few MB)Classification: 11.5Catalogue identifier of previous version: ADKT_v1_0Journal reference of previous version: Comput. Phys. Comm. 124 (2000) 76Does the new version supersede the previous version?: YesNature of problem: The experimental searches for Higgs bosons have to be compared with theory predictions at a high level of accuracy. Radiative corrections are especially important in the Minimal Supersymmetric Standard Model (MSSM).Solution method: High-precision calculations (mostly based on the Feynman-diagrammatic approach) for various Higgs-boson observables in the MSSM are implemented. The program takes the basic model parameters as input and evaluates many MSSM Higgs-boson observables relevant for experimental Higgs-boson physics.Reasons for new version: Existing calculations have been refined (e.g., by the inclusion of complex parameters); many new observables have been implemented.Summary of revisions: Input parameters are now allowed to be complex, and non-minimal flavor violation is permitted. Besides the Higgs-boson masses also branching ratios and hadron-collider production cross-sections are calculated.Restrictions: Several observables are still missing and have to be implemented.Running time: The command-line frontend, which invokes essentially all FeynHiggs functions, takes 200 ms a single point in parameter space On a 3 GHz AMD CPU.     

A computer program for calculating kappa: application to interexaminer agreement in periodontal research

The kappa statistic is a frequently used measure of interobserver agreement when two or more observers are asked to rate the same items or subjects on some criterion. The advantage of the kappa statistic over simple agreement is that it corrects for agreement by chance. In dental research, because multiple examiners may be involved in assessing subject variables such as attachment loss, bleeding on probing, or periodontal pocket depth, some statistical measure of agreement is needed. The program described here was developed for estimating agreement among periodontal examiners, but also could be used in clinical teaching applications. Assumptions and limitations of the kappa statistic are discussed. Examples of outputs illustrate applications of the program.     

AlterBBN: A program for calculating the BBN abundances of the elements in alternative cosmologies

We describe AlterBBN, a public C program for evaluating the abundances of the elements generated by Big-Bang Nucleosynthesis (BBN). This program enables the user to compute the abundances of the elements in the Standard Model of cosmology, and additionally provides possibilities to alter the assumptions of the cosmological model in order to study their consequences on the abundances of the elements. In particular the baryon-to-photon ratio, the effective number of neutrinos and the neutron lifetime, as well as the expansion rate and the entropy content of the Universe during BBN can be modified in AlterBBN. Such features allow the user to test the cosmological models by confronting them to BBN constraints. A presentation of the physics of BBN and the features of AlterBBN is provided here under the form of a manual.Program summaryProgram title: AlterBBNCatalogue identifier: AEMH_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEMH_v1_0.htmlProgram obtainable from: CPC Program Library, Queen?s University, Belfast, N. IrelandLicensing provisions: Gnu General Public License version 3No. of lines in distributed program, including test data, etc.: 4611No. of bytes in distributed program, including test data, etc.: 44 657Distribution format: tar.gzProgramming language: C (C99 Standard compliant)Computer: 32- or 64-bit PC, MacOperating system: Linux, MacOSRAM: 100 MbClassification: 1.2, 1.9Nature of problem: Calculation of the abundances of the elements during Big-Bang Nucleosynthesis (BBN).Solution method: AlterBBN computes the abundances of the elements by integrating the BBN differential equations thanks to a second-order Runge–Kutta method, obtaining a matrix equation from implicit differencing and solving this equation using Gaussian elimination.Unusual features: AlterBBN includes the possibility of altering the underlying cosmological model and testing the influence of the cosmological assumptions on the abundances of the elements. Uncertainties can be evaluated by computing the abundances of the elements using lower or higher limits of the nuclear reaction rates.Running time: Compilation: Less than 1 minute. Running: Less than 1 second.     

Introducing PROFESS: A new program for orbital-free density functional theory calculations

We present PROFESS (PRinceton Orbital-Free Electronic Structure Software), a new software package that performs orbital-free density functional theory (OF-DFT) calculations. OF-DFT is a first principles quantum mechanics method primarily for condensed matter that can be made to scale linearly with system size. We describe the implementation of energy, force, and stress functionals and the methods used to optimize the electron density under periodic boundary conditions. All electronic energy and potential terms scale linearly while terms involving the ions exhibit quadratic scaling in our code. Despite the latter scaling, the program can treat tens of thousands of atoms with quantum mechanics on a single processor, as we demonstrate here. Limitations of the method are also outlined, the most serious of which is the accuracy of state-of-the-art kinetic energy functionals, which limits the applicability of the method to main group elements at present.

Program summary

Program title: PROFESSCatalogue identifier: AEBN_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBN_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.: 35 933No. of bytes in distributed program, including test data, etc.: 329 924Distribution format: tar.gzProgramming language: Fortran 90Computer: Intel with ifort; AMD Opteron with pathf90Operating system: LinuxRAM: Problem dependent, but 2 GB is sufficient for up to 10,000 ionsClassification: 7.3External routines: FFTW (http://www.fftw.org), MINPACK-2Nature of problem: Given a set of coordinates describing the initial ion positions under periodic boundary conditions, recovers the ground state energy, electron density, ion positions, and cell lattice vectors predicted by orbital-free density functional theory. Except for computation of the ion-ion and ion-electron terms, all other terms are effectively linear scaling. Up to ∼10,000 ions may be included in the calculation on just a single processor.Solution method: Computes energies as described in text; minimizes this energy with respect to the electron density, ion positions, and cell lattice vectors.Restrictions: PROFESS cannot use nonlocal (such as ultrasoft) pseudopotentials. Local pseudopotential files for aluminum, magnesium, silver, and silicon are available upon request. Also, due to the current state of the kinetic energy functionals, PROFESS is only reliable for main group metals and some properties of semiconductors.Running time: Problem dependent: the test example provided with the code takes less than a second to run. Timing results for large scale problems are given in the paper.References:[1] Y.A. Wang, N. Govind, E.A. Carter, Phys. Rev. B 58 (1998) 13465;  Y.A. Wang, N. Govind, E.A. Carter, Phys. Rev. B 64 (2001) 129901 (erratum).[2] S.C. Watson, E.A. Carter, Comput. Phys. Comm. 128 (2000) 67.     

A Fortran program for calculating electron or hole mobility in disordered semiconductors from first-principles

A Fortran program is developed to calculate charge carrier (electron or hole) mobility in disordered semiconductors from first-principles. The method is based on non-adiabatic ab initio molecular dynamics and static master equation, treating dynamic and static disorder on the same footing. We have applied the method to calculate the hole mobility in disordered poly(3-hexylthiophene) conjugated polymers as a function of temperature and electric field and obtained excellent agreements with experimental results. The program could be used to explore structure–mobility relation in disordered semiconducting polymers/organic semiconductors and aid rational design of these materials.

Program summary

Program title: FPMuCatalogue identifier: AEJV_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJV_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.: 788 580No. of bytes in distributed program, including test data, etc.: 8 433 024Distribution format: tar.gzProgramming language: Fortran 90Computer: Any architecture with a Fortran 90 compilerOperating system: Linux, WindowsRAM: Proportional to the system size, in our example, 1.2 GBClassification: 7.9Nature of problem: Determine carrier mobility from first-principles in disordered semiconductors as a function of temperature, electric field and carrier concentration.Solution method: Iteratively solve master equation with carrier state energy and transition rates determined from first-principles.Restrictions: Mobility for disordered semiconductors where the carrier wave-functions are localized and the carrier transport is due to phonon-assisted hopping mechanism.Running time: Depending on the system size (about an hour for the example here).     

A 12-bit multichannel ADC for pixel detectors in particle physics and nuclear imaging

Modern pixel detectors in nuclear and particle physics experiments and also in nuclear imaging,starve for highly integrated application specified integrated circuit(ASIC),whereas in China the study of ASIC still stays far away from practical application.The lack of ASIC strictly limits the research and development of domestic high energy physics field.A 12-bit multichannel ADC designed for high density readout is introduced as a major candidate for solution.A precise model is discussed and the simulation fu...