Extension of HPL to complex arguments

In this paper we describe the extension of the Mathematica package HPL to treat harmonic polylogarithms of complex arguments. The harmonic polylogarithms have been introduced by Remiddi and Vermaseren [E. Remiddi, J.A.M. Vermaseren, Int. J. Modern Phys. A 15 (2000) 725, hep-ph/9905237] and have many applications in high energy particle physics.New version program summaryProgram title: HPLCatalogue identifier: ADWX_v2_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADWX_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.: 13 610No. of bytes in distributed program, including test data, etc.: 1 055 706Distribution format: tar.gzProgramming language: Mathematica 7/8.Computer: All computers running Mathematica.Operating system: Operating systems running Mathematica.Supplementary material: Additional “high weight” MinimalSet files available.Classification: 4.7.Catalogue identifier of previous version: ADWX_v1_0Journal reference of previous version: Comput. Phys. Comm. 174 (2006) 222Does the new version supersede the previous version?: YesNature of problem: Computer algebraic treatment of the harmonic polylogarithms which appear in the evaluation of Feynman diagrams.Solution method: Mathematica implementation.Reasons for new version: Added treatment of complex arguments. Details in arXiv:hep-ph/0703052.Summary of revisions: Added treatment of complex arguments. Details in arXiv:hep-ph/0703052.Running time: A few seconds for each function.     

A program for generating configuration state lists in many-electron atoms

This program written in FORTRAN is aimed at generating configuration state list of the set of complex atomic configurations. The program generates a list of configuration states obtained by taking into account many additional constraints of different types for minimizing the orders of matrices, as proposed in [Bogdanovich et al., Comput. Phys. Comm. 143 (2002) 174]. The generated list file complies with the requirements of codes [Hibbert et al., Comput. Phys. Comm. 64 (1991) 455; Fischer et al., Comput. Phys. Comm. 64 (1991) 486] and other related programs.

Program summary

Title of program: ATOTERMCatalogue identifier: ADTMProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTMProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions: NoneComputers: Any computer with a FORTRAN 77 compilerOperating systems under which the program has been tested: LinuxProgramming language used: FORTRAN 77Memory required to execute with typical data: 2 MBNo. of lines in distributed program, including text data, etc.: 2368No. of bytes in distributed program, including test data, etc.: 15 446Distribution format: tar gzip fileKeywords: Complex atom, configuration interaction, configuration state, LS-couplingNature of physical problem: Generating the list of configuration states with taking into account multiple additional constraints of different types.Method of solution: Building the configuration state list for the set of the given configurations with further selection of necessary configuration states by applying a set of restrictions on each configuration.Restrictions onto the complexity of the problem: For atomic configurations containing any electron shells with l?3; momenta of the electron shells with l>3 and N?2 is restricted by L_max=6. The number of the active shells can not exceed seven.Unusual features of the program: Possibility to select configuration states.Typical running time: Seconds to minutes. Depends on the size of the problem: of the order of a few seconds for simple configurations to minutes for a large set of very complex admixed configurations with f-electron shells.     

A program of generation and selection of configurations for the configuration interaction method in atomic calculations SELECTCONF

This program written in FORTRAN is aimed at generation and selection of the admixed configurations which are used in the theoretical calculations of atomic states by the configuration interaction (CI) method. The admixed configurations are generated and selected using the file of radial orbitals written down in the form adopted in the code [C. Froese Fischer, Comput. Phys. Comm. 43 (1987) 355] and other analogous codes. Selection of configurations is performed on the ground of evaluations in the second order of the perturbation theory [P. Bogdanovich, R. Karpuškien?, Comput. Phys. Comm. 134 (2001) 321; R. Karpuškien?, R. Karazija, P. Bogdanovich, Phys. Scripta 64 (2001) 333]. Output of selected configurations is arranged in a format suitable for the codes generating the configuration states [C. Froese Fischer, B. Liu, Comput. Phys. Comm. 64 (1991) 406; P. Bogdanovich, A. Momkauskait?, Comput. Phys. Comm. 157 (2004) 217].

Program summary

Title of program:SELECTCONFCatalogue identifier:ADWDProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWDProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions:NoneComputers:Any computer with a FORTRAN 77 compilerOperating systems under which the program has been tested:LinuxProgramming language used:FORTRAN 77Memory required to execute with typical data:4 MBNo. of lines in distributed program, including test data, etc.:7459No. of bytes in distributed program, including test data, etc.:108 420Distribution format:gzip fileNature of the physical problem:Due to the restricted possibilities of the computers and codes, which are employed, the practice of CI requires one to select and superpose those configurations the usage of which happens to be the most effective. This program is designed for the selection of such admixed configurations.Method of solution:All admixed configurations possible in the specified basis set of radial orbitals (RO) are constructed using the one-electron and two-electron virtual excitations. Then the averaged evaluation of their influence on the energy or wave function of the adjusted configuration is performed in the second order of perturbation theory. The results of this evaluation are used for the selection of admixed configurations.Restrictions onto the complexity of the problem:In the present version of the program the number of passive shells is restricted by MIUZ=20; the number of active shells by MIAT=10; the number of generated admixed configurations, by MECO=10000; the number of RO used, by MOR=MRO=99. All these limitations are not hard-coded and can be changed by substituting the values of the corresponding parameters.Unusual features of the program:The possibility of carrying out the averaged evaluation of the influence of admixed configurations in the second order of perturbation theory and to perform their selection on this ground.Typical running time:Several seconds. This time depends on the size of the problem: the computation time depends approximately linearly on the number of possible admixed configurations, which increases rapidly with a growing number of active shells and an extending RO basis set.     

An improved version of ISICS: a program for calculating K-, L- and M-shell cross sections from PWBA and ECPSSR theory using a personal computer

The C program, ISICS [Z. Liu, S.J. Cipolla, Comput. Phys. Comm. 97 (1996) 315-330], which calculates ionization and X-ray production cross-sections using PWBA and ECPSSR theory, has been enhanced to include new options, correct some minor flaws, and to make the program more versatile.

Program summary

Title of program: ISICSCatalog identifier: ADDS_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADDS_v2_0Program available from: CPC Program Library, Queen's University of Belfast, N. IrelandOperating system under which the program has been tested: WINDOWS XPProgram language used: CComputer: 80486 or higher-level PCsNo. of lines in distributed program, including test data, etc.: 5343No. of bytes in distributed program, including test data, etc.: 151 838Distribution format: tar.gzCatalogue identifier of previous version: ADDSJournal reference of previous version: Comput. Phys. Comm. 97 (1996) 315-330Does the new version supersede the previous version: YesNature of the physical problem: Ionization and X-ray production cross-section calculations for ion-atom collisions.Reasons for new version: Increased functionality and new options.Summary of revisions: Option for the united-atom approximation for binding-energy correction; easier inputting of updated atomic parameters; extension of projectile energy down to eV range; accounting for DHS wave function in K-shell ionization; other miscellaneous changes.Method of solution: Numerical integration of form factor using a logarithmic transform and Gaussian quadrature, plus exact integration limits.Restrictions on the complexity of the problem: The consumed CPU time increases with the atomic shell (K, L, M), but execution is still very fast.Typical running time: No change from previous version.Unusual features of the program: No     

Automatic computation of the travelling wave solutions to nonlinear PDEs

Various extensions of the tanh-function method and their implementations for finding explicit travelling wave solutions to nonlinear partial differential equations (PDEs) have been reported in the literature. However, some solutions are often missed by these packages. In this paper, a new algorithm and its implementation called TWS for solving single nonlinear PDEs are presented. TWS is implemented in Maple 10. It turns out that, for PDEs whose balancing numbers are not positive integers, TWS works much better than existing packages. Furthermore, TWS obtains more solutions than existing packages for most cases.

Program summary

Program title:TWSCatalogue identifier:AEAM_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAM_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.:1250No. of bytes in distributed program, including test data, etc.:78 101Distribution format:tar.gzProgramming language:Maple 10Computer:A laptop with 1.6 GHz Pentium CPUOperating system:Windows XP ProfessionalRAM:760 MbytesClassification:5Nature of problem:Finding the travelling wave solutions to single nonlinear PDEs.Solution method:Based on tanh-function method.Restrictions:The current version of this package can only deal with single autonomous PDEs or ODEs, not systems of PDEs or ODEs. However, the PDEs can have any finite number of independent space variables in addition to time t.Unusual features:For PDEs whose balancing numbers are not positive integers, TWS works much better than existing packages. Furthermore, TWS obtains more solutions than existing packages for most cases.Additional comments:It is easy to use.Running time:Less than 20 seconds for most cases, between 20 to 100 seconds for some cases, over 100 seconds for few cases.References:[1] E.S. Cheb-Terrab, K. von Bulow, Comput. Phys. Comm. 90 (1995) 102.[2] S.A. Elwakil, S.K. El-Labany, M.A. Zahran, R. Sabry, Phys. Lett. A 299 (2002) 179.[3] E. Fan, Phys. Lett. 277 (2000) 212.[4] W. Malfliet, Amer. J. Phys. 60 (1992) 650.[5] W. Malfliet, W. Hereman, Phys. Scripta 54 (1996) 563.[6] E.J. Parkes, B.R. Duffy, Comput. Phys. Comm. 98 (1996) 288.     

DPEMC: A Monte Carlo for double diffraction

We extend the POMWIG Monte Carlo generator developed by B. Cox and J. Forshaw, to include new models of central production through inclusive and exclusive double Pomeron exchange in proton-proton collisions. Double photon exchange processes are described as well, both in proton-proton and heavy-ion collisions. In all contexts, various models have been implemented, allowing for comparisons and uncertainty evaluation and enabling detailed experimental simulations.

Program summary

Title of the program:DPEMC, version 2.4Catalogue identifier: ADVFProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVFProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandComputer: any computer with the FORTRAN 77 compiler under the UNIX or Linux operating systemsOperating system: UNIX; LinuxProgramming language used: FORTRAN 77High speed storage required:<25 MBNo. of lines in distributed program, including test data, etc.: 71 399No. of bytes in distributed program, including test data, etc.: 639 950Distribution format: tar.gzNature of the physical problem: Proton diffraction at hadron colliders can manifest itself in many forms, and a variety of models exist that attempt to describe it [A. Bialas, P.V. Landshoff, Phys. Lett. B 256 (1991) 540; A. Bialas, W. Szeremeta, Phys. Lett. B 296 (1992) 191; A. Bialas, R.A. Janik, Z. Phys. C 62 (1994) 487; M. Boonekamp, R. Peschanski, C. Royon, Phys. Rev. Lett. 87 (2001) 251806; Nucl. Phys. B 669 (2003) 277; R. Enberg, G. Ingelman, A. Kissavos, N. Timneanu, Phys. Rev. Lett. 89 (2002) 081801; R. Enberg, G. Ingelman, L. Motyka, Phys. Lett. B 524 (2002) 273; R. Enberg, G. Ingelman, N. Timneanu, Phys. Rev. D 67 (2003) 011301; B. Cox, J. Forshaw, Comput. Phys. Comm. 144 (2002) 104; B. Cox, J. Forshaw, B. Heinemann, Phys. Lett. B 540 (2002) 26; V. Khoze, A. Martin, M. Ryskin, Phys. Lett. B 401 (1997) 330; Eur. Phys. J. C 14 (2000) 525; Eur. Phys. J. C 19 (2001) 477; Erratum, Eur. Phys. J. C 20 (2001) 599; Eur. Phys. J. C 23 (2002) 311]. This program implements some of the more significant ones, enabling the simulation of central particle production through color singlet exchange between interacting protons or antiprotons.Method of solution: The Monte Carlo method is used to simulate all elementary 2→2 and 2→1 processes available in HERWIG. The color singlet exchanges implemented in DPEMC are implemented as functions reweighting the photon flux already present in HERWIG.Restriction on the complexity of the problem: The program relying extensively on HERWIG, the limitations are the same as in [G. Marchesini, B.R. Webber, G. Abbiendi, I.G. Knowles, M.H. Seymour, L. Stanco, Comput. Phys. Comm. 67 (1992) 465; G. Corcella, I.G. Knowles, G. Marchesini, S. Moretti, K. Odagiri, P. Richardson, M. Seymour, B. Webber, JHEP 0101 (2001) 010].Typical running time: Approximate times on a 800 MHz Pentium III: 5-20 min per 10 000 unweighted events, depending on the process under consideration.     

TaylUR, an arbitrary-order diagonal automatic differentiation package for Fortran 95

We present TaylUR, a Fortran 95 module to automatically compute the numerical values of a complex-valued function's derivatives with respect to several variables up to an arbitrary order in each variable, but excluding mixed derivatives. Arithmetic operators and Fortran intrinsics are overloaded to act correctly on objects of a defined type taylor, which encodes a function along with its first few derivatives with respect to the user-defined independent variables. Derivatives of products and composite functions are computed using Leibniz's rule and Faà di Bruno's formula. TaylUR makes heavy use of operator overloading and other Fortran 95 features such as elemental functions.

Program summary

Program title: TaylURCatalogue identifier:ADXR_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXR_v1_0Program obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions:noneProgramming language:Fortran 95Computer:Any computer with a conforming Fortran 95 compilerOperating system:Any system with a conforming Fortran 95 compilerNo. of lines in distributed program, including test data, etc.:6286No. of bytes in distributed program, including test data, etc:14 994Distribution format:tar.gzNature of problem:Problems that require potentially high orders of derivatives with respect to some variables, such as e.g. expansions of Feynman diagrams in particle masses in perturbative Quantum Field Theory, and which cannot be treated using existing Fortran modules for automatic differentiation [C.W. Straka, ADF95: Tool for automatic differentiation of a FORTRAN code designed for large numbers of independent variables, Comput. Phys. Comm. 168 (2005) 123-139, arXiv:cs.MS/0503014; S. Stamatiadis, R. Prosmiti, S.C. Farantos, auto_deriv: Tool for automatic differentiation of a FORTRAN code, Comput. Phys. Comm. 127 (2000) 343-355].Solution method:Arithmetic operators and Fortran intrinsics are overloaded to act correctly on objects of a defined type taylor, which encodes a function along with its first few derivatives with respect to the user-defined independent variables. Derivatives of products and composite functions are computed using Leibniz's rule and Faà di Bruno's formula.Restrictions:Memory and CPU time constraints may restrict the number of variables and Taylor expansion order that can be achieved. Loss of numerical accuracy due to cancellation may become an issue at very high orders.Unusual features:No mixed higher-order derivatives are computed. The complex conjugation operation assumes all independent variables to be real.Running time:The running time of TaylUR operations depends linearly on the number of variables. Its dependence on the Taylor expansion order varies from linear (for linear operations) through quadratic (for multiplication) to exponential (for elementary function calls).     

AutoDipole - Automated generation of dipole subtraction terms -

We present an automated generation of the subtraction terms for next-to-leading order QCD calculations in the Catani-Seymour dipole formalism. For a given scattering process with n external particles our Mathematica package generates all dipole terms, allowing for both massless and massive dipoles. The numerical evaluation of the subtraction terms proceeds with MadGraph, which provides Fortran code for the necessary scattering amplitudes. Checks of the numerical stability are discussed.

Program summary

Program title: AutoDipoleCatalogue identifier: AEGO_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGO_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.: 138 042No. of bytes in distributed program, including test data, etc.: 1 117 665Distribution format: tar.gzProgramming language: Mathematica and FortranComputer: Computers running Mathematica (version 7.0)Operating system: The package should work on every Linux system supported by Mathematica. Detailed tests have been performed on Scientific Linux as supported by DESY and CERN and on openSUSE and Debian.RAM: Depending on the complexity of the problem, recommended at least 128 MB RAMClassification: 11.5External routines: MadGraph (including HELAS library) available under http://madgraph.hep.uiuc.edu/ or http://madgraph.phys.ucl.ac.be/ or http://madgraph.roma2.infn.it/. A copy of the tar file, MG_ME_SA_V4.4.30, is included in the AutoDipole distribution package.Nature of problem: Computation of next-to-leading order QCD corrections to scattering cross sections, regularization of real emission contributions.Solution method: Catani-Seymour subtraction method for massless and massive partons [1,2]; Numerical evaluation of subtracted matrix elements interfaced to MadGraph [3-5] (stand-alone version) using helicity amplitudes and the HELAS library [6,7] (contained in MadGraph).Restrictions: Limitations of MadGraph are inherited.Running time: Dependent on the complexity of the problem with typical run times of the order of minutes.References:

[1]

S. Catani, M.H. Seymour, Nuclear Phys. B 485 (1997) 291, hep-ph/9605323.

[2]

S. Catani, et al., Nuclear Phys. B 627 (2002) 189, hep-ph/0201036.

[3]

T. Stelzer, W.F. Long, Comput. Phys. Comm. 81 (1994) 357, hep-ph/9401258.

[4]

F. Maltoni, T. Stelzer, JHEP 0302 (2003) 027, hep-ph/0208156.

[5]

J. Alwall, et al., JHEP 0709 (2007) 028, arXiv:0706.2334 [hep-ph].

[6]

K. Hagiwara, H. Murayama, I. Watanabe, Nuclear Phys. B 367 (1991) 257.

[7]

H. Murayama, I. Watanabe, K. Hagiwara, KEK-91-11.

     

Revised and extended Utilities for the Ratip package

During the last years, the Ratip package has been found useful for calculating the excitation and decay properties of free atoms. Based on the (relativistic) multiconfiguration Dirac-Fock method, this program is used to obtain accurate predictions of atomic properties and to analyze many recent experiments. The daily work with this package made an extension of its Utilities [S. Fritzsche, Comput. Phys. Comm. 141 (2001) 163] desirable in order to facilitate the data handling and interpretation of complex spectra. For this purpose, we make available an enlarged version of the Utilities which mainly supports the comparison with experiment as well as large Auger computations. Altogether 13 additional tasks have been appended to the program together with a new menu structure to improve the interactive control of the program.

Program summary

Title of program: RATIPCatalogue identifier: ADPD_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADPD_v2_0Program obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions: noneReference in CPC to previous version: S. Fritzsche, Comput. Phys. Comm. 141 (2001) 163Catalogue identifier of previous version: ADPDAuthors of previous version: S. Fritzsche, Department of Physics, University of Kassel, Heinrich-Plett-Strasse 40, D-34132 Kassel, GermanyDoes the new version supersede the original program?: yesComputer for which the new version is designed and others on which it has been tested: IBM RS 6000, PC Pentium II-IVInstallations: University of Kassel (Germany), University of Oulu (Finland)Operating systems: IBM AIX, Linux, UnixProgram language used in the new version: ANSI standard Fortran 90/95Memory required to execute with typical data: 300 kBNo. of bits in a word: All real variables are parameterized by a selected kind parameter and, thus, can be adapted to any required precision if supported by the compiler. Currently, the kind parameter is set to double precision (two 32-bit words) as used also for other components of the Ratip package [S. Fritzsche, C.F. Fischer, C.Z. Dong, Comput. Phys. Comm. 124 (2000) 341; G. Gaigalas, S. Fritzsche, Comput. Phys. Comm. 134 (2001) 86; S. Fritzsche, Comput. Phys. Comm. 141 (2001) 163; S. Fritzsche, J. Elec. Spec. Rel. Phen. 114-116 (2001) 1155]No. of lines in distributed program, including test data, etc.:231 813No. of bytes in distributed program, including test data, etc.: 3 977 387Distribution format: tar.gzip fileNature of the physical problem: In order to describe atomic excitation and decay properties also quantitatively, large-scale computations are often needed. In the framework of the Ratip package, the Utilities support a variety of (small) tasks. For example, these tasks facilitate the file and data handling in large-scale applications or in the interpretation of complex spectra.Method of solution: The revised Utilities now support a total of 29 subtasks which are mainly concerned with the manipulation of output data as obtained from other components of the Ratip package. Each of these tasks are realized by one or several subprocedures which have access to the corresponding modules of the main components. While the main menu defines seven groups of subtasks for data manipulations and computations, a particular task is selected from one of these group menus. This allows to enlarge the program later if technical support for further tasks will become necessary. For each selected task, an interactive dialog about the required input and output data as well as a few additional information are printed during the execution of the program.Reasons for the new version: The requirement for enlarging the previous version of the Utilities [S. Fritzsche, Comput. Phys. Comm. 141 (2001) 163] arose from the recent application of the Ratip package for large-scale radiative and Auger computations. A number of new subtasks now refer to the handling of Auger amplitudes and their proper combination in order to facilitate the interpretation of complex spectra. A few further tasks, such as the direct access to the one-electron matrix elements for some given set of orbital functions, have been found useful also in the analysis of data.Summary of revisions: extraction and handling of atomic data within the framework of Ratip. With the revised version, we now ‘add’ another 13 tasks which refer to the manipulation of data files, the generation and interpretation of Auger spectra, the computation of various one- and two-electron matrix elements as well as the evaluation of momentum densities and grid parameters. Owing to the rather large number of subtasks, the main menu has been divided into seven groups from which the individual tasks can be selected very similarly as before.Typical running time: The program responds promptly for most of the tasks. The responding time for some tasks, such as the generation of a relativistic momentum density, strongly depends on the size of the corresponding data files and the number of grid points.Unusual features of the program: A total of 29 different tasks are supported by the program. Starting from the main menu, the user is guided interactively through the program by a dialog and a few additional explanations. For each task, a short summary about its function is displayed before the program prompts for all the required input data.     

Neutrino oscillation parameter sampling with MonteCUBES

We present MonteCUBES (“Monte Carlo Utility Based Experiment Simulator”), a software package designed to sample the neutrino oscillation parameter space through Markov Chain Monte Carlo algorithms. MonteCUBES makes use of the GLoBES software so that the existing experiment definitions for GLoBES, describing long baseline and reactor experiments, can be used with MonteCUBES. MonteCUBES consists of two main parts: The first is a C library, written as a plug-in for GLoBES, implementing the Markov Chain Monte Carlo algorithm to sample the parameter space. The second part is a user-friendly graphical Matlab interface to easily read, analyze, plot and export the results of the parameter space sampling.

Program summary

Program title: MonteCUBES (Monte Carlo Utility Based Experiment Simulator)Catalogue identifier: AEFJ_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFJ_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.: 69 634No. of bytes in distributed program, including test data, etc.: 3 980 776Distribution format: tar.gzProgramming language: CComputer: MonteCUBES builds and installs on 32 bit and 64 bit Linux systems where GLoBES is installedOperating system: 32 bit and 64 bit LinuxRAM: Typically a few MBsClassification: 11.1External routines: GLoBES [1,2] and routines/libraries used by GLoBESSubprograms used:Cat Id ADZI_v1_0, Title GLoBES, Reference CPC 177 (2007) 439Nature of problem: Since neutrino masses do not appear in the standard model of particle physics, many models of neutrino masses also induce other types of new physics, which could affect the outcome of neutrino oscillation experiments. In general, these new physics imply high-dimensional parameter spaces that are difficult to explore using classical methods such as multi-dimensional projections and minimizations, such as those used in GLoBES [1,2].Solution method: MonteCUBES is written as a plug-in to the GLoBES software [1,2] and provides the necessary methods to perform Markov Chain Monte Carlo sampling of the parameter space. This allows an efficient sampling of the parameter space and has a complexity which does not grow exponentially with the parameter space dimension. The integration of the MonteCUBES package with the GLoBES software makes sure that the experimental definitions already in use by the community can also be used with MonteCUBES, while also lowering the learning threshold for users who already know GLoBES.Additional comments: A Matlab GUI for interpretation of results is included in the distribution.Running time: The typical running time varies depending on the dimensionality of the parameter space, the complexity of the experiment, and how well the parameter space should be sampled. The running time for our simulations [3] with 15 free parameters at a Neutrino Factory with O(¹⁰⁶) samples varied from a few hours to tens of hours.References:

[1]

P. Huber, M. Lindner, W. Winter, Comput. Phys. Comm. 167 (2005) 195, hep-ph/0407333.

[2]

P. Huber, J. Kopp, M. Lindner, M. Rolinec, W. Winter, Comput. Phys. Comm. 177 (2007) 432, hep-ph/0701187.

[3]

S. Antusch, M. Blennow, E. Fernandez-Martinez, J. Lopez-Pavon, arXiv:0903.3986 [hep-ph].

     

JJGEN: A flexible program for generating lists of jj-coupled configuration state functions

The success of large scale relativistic multiconfiguration Dirac-Hartree-Fock calculations for atomic systems rely on judiciously chosen configuration expansions. Dependent on the atomic system as well as on the studied properties, various correlation effects need to be considered. Based on the active set approach, this program allows the user to generate general lists of jj-coupled configuration state functions to be used as input to the grasp2K multiconfiguration Dirac-Hartree-Fock package [P. Jönsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. (2007), in press].

Program summary

Program title: JJGENCatalogue identifier: ADZG_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZG_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.: 10 673No. of bytes in distributed program, including test data, etc.: 430 543Distribution format: tar.gzProgramming language: FortranComputer: Intel compatible PCOperating system: Linux, UnixWord size: 32 bitsClassification: 7.3Nature of problem: Generation of lists of jj-coupled configuration state functions to describe different electron correlation effects in many-electron atoms.Solution method: From a set of reference configurations a list of jj-coupled configuration state functions is generated by excitations to an active set of orbitals. Imposing restrictions on the allowed excitations the configuration expansion can be targeted to describe different correlation effects.Restrictions: The complexity of the cases that can be handled is entirely determined by the grasp2K package [P. Jönsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. (2007), in press] used for the generation of the electronic wave-functions.Running time: CPU time required to execute test cases: few seconds.     

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.

     

HPL, a Mathematica implementation of the harmonic polylogarithms

In this paper, we present an implementation of the harmonic polylogarithm of Remiddi and Vermaseren [E. Remiddi, J.A.M. Vermaseren, Int. J. Modern Phys. A 15 (2000) 725, hep-ph/9905237] for Mathematica. It contains an implementation of the product algebra, the derivative properties, series expansion and numerical evaluation. The analytic continuation has been treated carefully, allowing the user to keep the control over the definition of the sign of the imaginary parts. Many options enables the user to adapt the behavior of the package to his specific problem.

Program summary

Program title: HPLCatalogue identifier:ADWXProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWXProgram obtained from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions:noneProgramming language: MathematicaNo. of lines in distributed program, including test data, etc.:13 310No. of bytes in distributed program, including test data, etc.: 1 990 584Distribution format: tar.gzComputer:all computers running MathematicaOperating systems:operating systems running MathematicaNature of problem: Computer algebraic treatment of the harmonic polylogarithms which appear in the evaluation of Feynman diagramsSolution method: Mathematica implementation     

Maple procedures for the coupling of angular momenta. VIII. Spin-angular coefficients for single-shell configurations

Matrix elements of physical operators are required when the accurate theoretical determination of atomic energy levels, orbitals and radiative transition data need to be obtained for open-shell atoms and ions. The spin-angular part for these matrix elements is typically based on standard quantities such as matrix elements of the unit tensor, the (reduced) coefficients of fractional parentage as well as a number of other reduced matrix elements concerning various products of electron creation and annihilation operators. Therefore, in order to facilitate the access to the matrix elements of one- and two-particle scalar operators, we present here an extension to the Racah program for the full set of standard quantities and the pure spin-angular coefficients in LS- and jj-couplings. A flexible notation is introduced for defining and manipulating the electron creation and the electron annihilation operators. This will allow us to solve successfully various angular momentum problems in atomic physics.

Program summary

Title of program:RacahCatalogue number: ADURProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADURProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions: NoneComputers for which the program is designed: All computers with a valid license of the computer algebra package Maple [Maple is a registered trademark of Waterloo Maple Inc.]Installations: University of Kassel (Germany)Operating systems under which the program has been tested: Linux 8.1+Program language used:Maple, Release 8 and 9Memory required to execute with typical data: 30 MBNumber of lines in distributed program, including test data, etc.:36 875Number of bytes in distributed program, including test data, etc.: 1 104 604Distribution format: tar.gzNature of the physical problem: The accurate computation of atomic properties and level structures requires a good understanding and implementation of the atomic shell model and, hence, a fast and reliable access to its standard quantities. Apart from various coefficients of fractional parentage and the reduced matrix elements of the unit tensors, these quantities include the so-called spin-angular coefficients, i.e. the spin-angular parts of the many-electron matrix elements of physical operators, taken in respect of a basis of symmetry-adapted subshell and configuration state functions.Method of solution: The concepts of quasispin and second quantized (creation and annihilation) operators in a spherical tensorial form are used to evaluate and calculate the spin-angular coefficients of one- and two-particle physical operators [G. Gaigalas, Lithuanian J. Phys. 39 (1999) 79, http://arXiv.org/physics/0405078; G. Gaigalas, Z. Rudzikas, C. Froese Fischer, J. Phys. B: At. Mol. Phys. 30 (1997) 3747]. Moreover, the same concepts are applied to support the computation of the coefficients of fractional grandparentage, i.e. the simultaneous de-coupling of two electrons from a single-shell configuration. All these coefficients are now implemented consistently within the framework of the Racah program [S. Fritzsche, Comput. Phys. Comm. 103 (1997) 51; G. Gaigalas, S. Fritzsche, B. Fricke, Comput. Phys. Comm. 135 (2001) 219].Restrictions on the complexity of the problem: In the present version of the Racah program, all spin-angular coefficients are restricted to the case of a single open shell. For the symmetry-adapted subshell states of such single-shell configurations, the spin-angular coefficients can be calculated for (tensorial coupled) one-particle operators of arbitrary rank as well as for scalar two-particle operators. As previously [S. Fritzsche, Comput. Phys. Comm. 103 (1997) 51; G. Gaigalas, S. Fritzsche, B. Fricke, Comput. Phys. Comm. 135 (2001) 219], the Racah program supports all atomic shells with l?3 in LS-coupling (i.e. s-, p-, d- and f-shells) and all subshells with j?9/2 in jj-coupling, respectively.Unusual features of the program: From the very beginning, the Racah program has been designed as an interactive environment for the (symbolic) manipulation and computation of expressions from the theories of angular momentum and the atomic shell model. With the present extension of the program, we provide the user with a simple access to the coefficients of fractional grandparentage (CFGP) as well as to the spin-angular coefficients of one- and two-particle physical operators. To facilitate the specification of the tensorial form of the operators, a short but powerful notation has been introduced for the creation and annihilation operators as well as for the products of such operators as required for the development of many-body perturbation theory in a symmetry-adapted basis. All the coefficients and the matrix elements from above are equally supported for both LS- and jj-coupled operators and functions. The main procedures of the present extension are described below in Appendix B. In addition, a list of all available commands of the Racah program can be found in the file Racah-commands.ps which is distributed together with the code.Typical running time: The program replies promptly on most requests. Even large tabulations of standard quantities and pure spin-angular coefficients for one- and two-particle scalar operators in LS- and jj-coupling can be carried out in a few (tens of) seconds.     

An enhanced version of SMMP—open-source software package for simulation of proteins

We describe a revised and updated version of the program package SMMP (Simple Molecular Mechanics for Proteins) [F. Eisenmenger, U.H.E. Hansmann, Sh. Hayryan, C.-K. Hu, Comput. Phys. Comm. 138 (2001) 192-212]. SMMP is an open-source FORTRAN package for molecular simulation of proteins within the standard geometry model. It is designed as a simple and inexpensive tool for researchers and students to become familiar with protein simulation techniques. This announcement describes the first major revision of this software package and its newly added features.

Program summary

Title of program:SMMPCatalogue identifier:ADOJ₋v2₋0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADOJ_v2_0Program obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandOperating system under which the program has been tested:LINUX systemProgramming language used:FORTRANComputer:PC PentiumNumber of lines in distributed program, including test data, etc.:18 492Number of bytes in distributed program, including test data, etc.:278 995Distribution format:ASCIICard punching code:ASCIICatalogue Identifier of previous version:ADOJJournal Reference of previous version:F. Eisenmenger, U.H.E. Hansmann, Sh. Hayryan, C.-K. Hu, Comput. Phys. Comm. 138 (2001) 192-212Does the new version supersede the previous version?:YesNature of physical problem:Molecular mechanics computations and Monte Carlo simulation of proteinsReasons for the new version:Increased functionalitySummary of revisions:Changes in energy function and protein representation; differences in program structure and organization; new functionalities added; miscellaneous changes and additionsMethod of solution:Utilizes ECEPP2/3 and FLEX potentials. Includes Monte Carlo simulation algorithms for canonical, as well as for generalized ensemblesRestrictions on the complexity of the problem:The consumed CPU time increases with the size of protein moleculeTypical running time:Depends on the size of the molecule under simulationUnusual features of the program:No     

Including R-parity violation in the numerical computation of the spectrum of the minimal supersymmetric standard model: SOFTSUSY3.0

Current publicly available computer programs calculate the spectrum and couplings of the minimal supersymmetric standard model under the assumption of R-parity conservation. Here, we describe an extension to the SOFTSUSY program which includes R-parity violating effects. The user provides a theoretical boundary condition upon the high-scale supersymmetry breaking R-parity violating couplings. Successful radiative electroweak symmetry breaking, electroweak and CKM matrix data are used as weak-scale boundary conditions. The renormalisation group equations are solved numerically between the weak scale and a high energy scale using a nested iterative algorithm. This paper serves as a manual to the R-parity violating mode of the program, detailing the approximations and conventions used.

Program summary

Program title:SOFTSUSY v3.0Catalogue identifier: ADPM_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADPM_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.: 75 927No. of bytes in distributed program, including test data, etc.: 570 916Distribution format: tar.gzProgramming language: C++, FortranComputer: Personal computerOperating system: Tested on Linux 4.xWord size: 32 bitsClassification: 11.6Catalogue identifier of previous version: ADPM_v1_0Journal reference of previous version: Comput. Phys. Comm. 143 (2002) 305Does the new version supersede the previous version?: YesNature of problem: Calculating supersymmetric particle spectrum and mixing parameters in the R-parity violating minimal supersymmetric standard model. The solution to the renormalisation group equations must be consistent with a high-scale boundary condition on supersymmetry breaking parameters and Rp parameters, as well as a weak-scale boundary condition on gauge couplings, Yukawa couplings and the Higgs potential parameters.Solution method: Nested iterative algorithmReasons for new version: This is an extension to the SOFTSUSY program which includes R-parity violating effects. The user provides a theoretical boundary condition upon the high-scale supersymmetry breaking R-parity violating couplings. Successful radiative electroweak symmetry breaking, electroweak and CKM matrix data are used as weak-scale boundary conditions. The renormalisation group equations are solved numerically between the weak scale and a high energy scale using a nested iterative algorithm. The paper serves as a manual to the R-parity violating mode of the program, detailing the approximations and conventions used.Restrictions:SOFTSUSY3.0 will provide a solution only in the perturbative regime and it assumes that all couplings of the MSSM are real (i.e. CP-conserving). The iterative SOFTSUSY algorithm will not converge if parameters are too close to a boundary of successful electroweak symmetry breaking, but a warning flag will alert the user to this fact.Running time: A few seconds per parameter point.     

LATTICEEASY: A program for lattice simulations of scalar fields in an expanding universe

We describe a C++ program that we have written and made available for calculating the evolution of interacting scalar fields in an expanding universe. The program is particularly useful for the study of reheating and thermalization after inflation. The program and its full documentation are available on the Web at http://www.science.smith.edu/departments/Physics/fstaff/gfelder/latticeeasy/. In this paper we provide a brief overview of what the program does and what it is useful for.

Program summary

Program title: LATTICEEASYCatalog identifier: AEAW_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAW_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.: 2579No. of bytes in distributed program, including test data, etc.: 34 521Distribution format: tar.gzProgramming language: C++Computer: AnyOperating system: AnyRAM: Typically 4 MB to 800 MBClassification: 1.9Nature of problem: After inflation the universe consisted of interacting fields in a high energy, nonthermal state [1]. The evolution of these fields can not be described with standard approximation techniques such as linearization, kinetic theory, or Hartree expansion, and must thus be simulated numerically. Fortunately, the fields rapidly acquire large occupation numbers over a range of frequencies, so their evolution can be accurately modeled with classical field theory [2]. The specific fields and interactions relevant at these high energies are not known, so different models must be tested phenomenologically.Solution method: LATTICEEASY solves the equations of motion for interacting scalar fields in an expanding universe. The user describes a particular theory by entering the field potential and its derivatives in a “model file” and the program then uses a staggered leapfrog method to evolve the field equations and Friedmann equation for the fields and the expansion of the universe.Restrictions: In its current form LATTICEEASY only includes scalar fields and does not include metric perturbations.Running time: The running time can range from minutes to weeks.References: [1] A.D. Linde, Particle Physics and Inflationary Cosmology, Harwood, Chur, Switzerland, 1990. [2] S. Khlebnikov, I. Tkachev, Phys. Rev. Lett. 77 (1996) 219, hep-ph 9603378.     

Maple procedures for the coupling of angular momenta. IX. Wigner D-functions and rotation matrices

The Wigner D-functions, , are known for their frequent use in quantum mechanics. Defined as the matrix elements of the rotation operator in R³ and parametrized in terms of the three Euler angles α, β, and γ, these functions arise not only in the transformation of tensor components under the rotation of the coordinates, but also as the eigenfunctions of the spherical top. In practice, however, the use of the Wigner D-functions is not always that simple, in particular, if expressions in terms of these and other functions from the theory of angular momentum need to be simplified before some computations can be carried out in detail.To facilitate the manipulation of such Racah expressions, here we present an extension to the Racah program [S. Fritzsche, Comput. Phys. Comm. 103 (1997) 51] in which the properties and the algebraic rules of the Wigner D-functions and reduced rotation matrices are implemented. Care has been taken to combine the standard knowledge about the rotation matrices with the previously implemented rules for the Clebsch-Gordan coefficients, Wigner n−j symbols, and the spherical harmonics. Moreover, the application of the program has been illustrated below by means of three examples.

Program summary

Title of program:RacahCatalogue identifier:ADFv_9_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADFv_9_0Program obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandCatalogue identifier of previous version: ADFW, ADHW, title RacahJournal reference of previous version(s): S. Fritzsche, Comput. Phys. Comm. 103 (1997) 51; S. Fritzsche, S. Varga, D. Geschke, B. Fricke, Comput. Phys. Comm. 111 (1998) 167; S. Fritzsche, T. Inghoff, M. Tomaselli, Comput. Phys. Comm. 153 (2003) 424.Does the new version supersede the previous one: Yes, in addition to the spherical harmonics and recoupling coefficients, the program now supports also the occurrence of the Wigner rotation matrices in the algebraic expressions to be evaluated.Licensing provisions:NoneComputer for which the program is designed and others on which it is operable: All computers with a license for the computer algebra package Maple [Maple is a registered trademark of Waterloo Maple Inc.]Installations:University of Kassel (Germany)Operating systems under which the program has been tested: Linux 8.2+Program language used:Maple, Release 8 and 9Memory required to execute with typical data:10-50 MBNo. of lines in distributed program, including test data, etc.:52 653No. of bytes in distributed program, including test data, etc.:1 195 346Distribution format:tar.gzipNature of the physical problem: The Wigner D-functions and (reduced) rotation matrices occur very frequently in physical applications. They are known not only as the (infinite) representation of the rotation group but also to obey a number of integral and summation rules, including those for their orthogonality and completeness. Instead of the direct computation of these matrices, therefore, one first often wishes to find algebraic simplifications before the computations can be carried out in practice.Reasons for new version: The Racah program has been found an efficient tool during recent years, in order to evaluate and simplify expressions from Racah's algebra. Apart from the Wigner n−j symbols (j=3,6,9) and spherical harmonics, we now extended the code to allow for Wigner rotation matrices. This extension will support the study of those quantum processes especially where different axis of quantization occurs in course of the theoretical deviations.Summary of revisions: In a revised version of the Racah program [S. Fritzsche, Comput. Phys. Comm. 103 (1997) 51; S. Fritzsche, T. Inghoff, M. Tomaselli, Comput. Phys. Comm. 153 (2003) 424], we now also support the occurrence of the Wigner D-functions and reduced rotation matrices. By following our previous design, the (algebraic) properties of these rotation matrices as well as a number of summation and integration rules are implemented to facilitate the algebraic simplification of expressions from the theories of angular momentum and the spherical tensor operators.Restrictions onto the complexity of the problem: The definition as well as the properties of the rotation matrices, as used in our implementation, are based mainly on the book of Varshalovich et al. [D.A. Varshalovich, A.N. Moskalev, V.K. Khersonskii, Quantum Theory of Angular Momentum, World Scientific, Singapore, 1988], Chapter 4. From this monograph, most of the relations involving the Wigner D-functions and rotation matrices are taken into account although, in practice, only a rather selected set was needed to be implemented explicitly owing to the symmetries of these functions. In the integration over the rotation matrices, products of up to three Wigner D-functions or reduced matrices (with the same angular arguments) are recognized and simplified properly; for the integration over a solid angle, however, the domain of integration must be specified for the Euler angles α and γ. This restriction arose because Maple does not generate a constant of integration when the limits in the integral are omitted. For any integration over the angle β the range of the integration, if omitted, is always taken from 0 to π.Unusual features of the program: The Racah program is designed for interactive use that allows a quick and algebraic evaluation of (complex) expression from Racah's algebra. It is based on a number of well-defined data structures that are now extended to incorporate the Wigner rotation matrices. For these matrices, the transformation properties, sum rules, recursion relations, as well as a variety of special function expansions have been added to the previous functionality of the Racah program. Moreover, the knowledge about the orthogonality as well as the completeness of the Wigner D-functions is also implemented.Typical running time:All the examples presented in Section 4 take only a few seconds on a 1.5 GHz Pentium Pro computer.