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     

S@M, a mathematica implementation of the spinor-helicity formalism

In this paper we present the package S@M (Spinors@Mathematica) which implements the spinor-helicity formalism in Mathematica. The package allows the use of complex-spinor algebra along with the multi-purpose features of Mathematica. The package defines the spinor objects with their basic properties along with functions to manipulate them. It also offers the possibility of evaluating the spinorial objects numerically at every computational step. The package is therefore well suited to be used in the context of on-shell technology, in particular for the evaluation of scattering amplitudes at tree- and loop-level.

Program summary

Program title: S@MCatalogue identifier: AEBF_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBF_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 404No. of bytes in distributed program, including test data, etc.: 77 536Distribution format: tar.gzProgramming language: MathematicaComputer: All computers running MathematicaOperating system: Any system running MathematicaClassification: 4.4, 5, 11.1Nature of problem: Implementation of the spinor-helicity formalismSolution method: Mathematica implementationRunning time: The notebooks provided with the package take only a few seconds to run.     

HypExp 2, expanding hypergeometric functions about half-integer parameters

HypExp is a Mathematica package for expanding hypergeometric functions about integer and half-integer parameters.New version program summaryProgram title: HypExp 2Catalogue identifier: ADXF_v2_1Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADXF_v2_1.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.: 107 274No. of bytes in distributed program, including test data, etc.: 2 690 337Distribution format: tar.gzProgramming language: Mathematica 7 and 8Computer: Computers running MathematicaOperating system: Linux, Windows, MacRAM: Depending on the complexity of the problemSupplementary material: Library files which contain the expansion of certain hypergeometric functions around their parameters are availableClassification: 4.7, 5Catalogue identifier of previous version: ADXF_v2_0Journal reference of previous version: Comput. Phys. Comm. 178 (2008) 755Does the new version supersede the previous version?: YesNature of problem: Expansion of hypergeometric functions about parameters that are integer and/or half-integer valued.Solution method: New algorithm implemented in Mathematica.Reasons for new version: Compatibility with new versions of Mathematica.Summary of revisions: Support for versions 7 and 8 of Mathematica added. No changes in the features of the package.Restrictions: The classes of hypergeometric functions with half-integer parameters that can be expanded are listed in the long write-up.Additional comments: The package uses the package HPL included in the distribution.Running time: Depending on the expansion.     

QDENSITY—A Mathematica quantum computer simulation

This Mathematica 6.0 package is a simulation of a Quantum Computer. The program provides a modular, instructive approach for generating the basic elements that make up a quantum circuit. The main emphasis is on using the density matrix, although an approach using state vectors is also implemented in the package. The package commands are defined in Qdensity.m which contains the tools needed in quantum circuits, e.g., multiqubit kets, projectors, gates, etc.

New version program summary

Program title: QDENSITY 2.0Catalogue identifier: ADXH_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXH_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.: 26 055No. of bytes in distributed program, including test data, etc.: 227 540Distribution format: tar.gzProgramming language: Mathematica 6.0Operating system: Any which supports Mathematica; tested under Microsoft Windows XP, Macintosh OS X, and Linux FC4Catalogue identifier of previous version: ADXH_v1_0Journal reference of previous version: Comput. Phys. Comm. 174 (2006) 914Classification: 4.15Does the new version supersede the previous version?: Offers an alternative, more up to date, implementationNature of problem: Analysis and design of quantum circuits, quantum algorithms and quantum clusters.Solution method: A Mathematica package is provided which contains commands to create and analyze quantum circuits. Several Mathematica notebooks containing relevant examples: Teleportation, Shor's Algorithm and Grover's search are explained in detail. A tutorial, Tutorial.nb is also enclosed.Reasons for new version: The package has been updated to make it fully compatible with Mathematica 6.0Summary of revisions: The package has been updated to make it fully compatible with Mathematica 6.0Running time: Most examples included in the package, e.g., the tutorial, Shor's examples, Teleportation examples and Grover's search, run in less than a minute on a Pentium 4 processor (2.6 GHz). The running time for a quantum computation depends crucially on the number of qubits employed.     

A recursive method to calculate UV-divergent parts at one-loop level in dimensional regularization

A method is introduced to calculate the UV-divergent parts at one-loop level in dimensional regularization. The method is based on the recursion, and the basic integrals are just the scaleless integrals after the recursive reduction, which involve no other momentum scales except the loop momentum itself. The method can be easily implemented in any symbolic computer language, and a implementation in Mathematica is ready to use.Program summaryProgram title: UVPartCatalogue identifier: AELY_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AELY_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.: 26 361No. of bytes in distributed program, including test data, etc.: 412 084Distribution format: tar.gzProgramming language: MathematicaComputer: Any computer where the Mathematica is running.Operating system: Any capable of running Mathematica.Classification: 11.1External routines: FeynCalc (http://www.feyncalc.org/), FeynArts (http://www.feynarts.de/)Nature of problem: To get the UV-divergent part of any one-loop expression.Solution method: UVPart is a Mathematica package where the recursive method has been implemented.Running time: In general it is below one second.     

Calculating the renormalisation group equations of a SUSY model with Susyno

Susyno is a Mathematica package dedicated to the computation of the 2-loop renormalisation group equations of a supersymmetric model based on any gauge group (the only exception being multiple U(1) groups) and for any field content.Program summaryProgram title: SusynoCatalogue identifier: AEMX_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMX_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.: 30829No. of bytes in distributed program, including test data, etc.: 650170Distribution format: tar.gzProgramming language: Mathematica 7 or higher.Computer: All systems that Mathematica 7+ is available for (PC, Mac).Operating system: Any platform supporting Mathematica 7+ (Windows, Linux, Mac OS).Classification: 4.2, 5, 11.1.Nature of problem:Calculating the renormalisation group equations of a supersymmetric model involves using long and complicated general formulae [1, 2]. In addition, to apply them it is necessary to know the Lagrangian in its full form. Building the complete Lagrangian of models with small representations of SU(2) and SU(3) might be easy but in the general case of arbitrary representations of an arbitrary gauge group, this task can be hard, lengthy and error prone.Solution method:The Susyno package uses group theoretical functions to calculate the super-potential and the soft-SUSY-breaking Lagrangian of a supersymmetric model, and calculates the two-loop RGEs of the model using the general equations of [1, 2]. Susyno works for models based on any representation(s) of any gauge group (the only exception being multiple U(1) groups).Restrictions:As the program is based on the formalism of [1, 2], it shares its limitations. Running time can also be a significant restriction, in particular for models with many fields.Unusual features:Susyno contains functions that (a) calculate the Lagrangian of supersymmetric models and (b) calculate some group theoretical quantities. Some of these functions are available to the user and can be freely used. A built-in help system provides detailed information.Running time:Tests were made using a computer with an Intel Core i5 760 CPU, running under Ubuntu 11.04 and with Mathematica 8.0.1 installed. Using the option to suppress printing, the one- and two-loop beta functions of the MSSM were obtained in 2.5 s (NMSSM: 5.4 s). Note that the running time scales up very quickly with the total number of fields in the model.References:[1] S.P. Martin and M.T. Vaughn, Phys. Rev. D 50 (1994) 2282. [Erratum-ibid D 78 (2008) 039903] [arXiv:hep-ph/9311340].[2] Y. Yamada, Phys. Rev. D 50 (1994) 3537 [arXiv:hep-ph/9401241].     

Strongdeco: Expansion of analytical,strongly correlated quantum states into a many-body basis

We provide a Mathematica code for decomposing strongly correlated quantum states described by a first-quantized, analytical wave function into many-body Fock states. Within them, the single-particle occupations refer to the subset of Fock–Darwin functions with no nodes. Such states, commonly appearing in two-dimensional systems subjected to gauge fields, were first discussed in the context of quantum Hall physics and are nowadays very relevant in the field of ultracold quantum gases. As important examples, we explicitly apply our decomposition scheme to the prominent Laughlin and Pfaffian states. This allows for easily calculating the overlap between arbitrary states with these highly correlated test states, and thus provides a useful tool to classify correlated quantum systems. Furthermore, we can directly read off the angular momentum distribution of a state from its decomposition. Finally we make use of our code to calculate the normalization factors for Laughlin?s famous quasi-particle/quasi-hole excitations, from which we gain insight into the intriguing fractional behavior of these excitations.Program summaryProgram title: StrongdecoCatalogue identifier: AELA_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AELA_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.: 5475No. of bytes in distributed program, including test data, etc.: 31 071Distribution format: tar.gzProgramming language: MathematicaComputer: Any computer on which Mathematica can be installedOperating system: Linux, Windows, MacClassification: 2.9Nature of problem: Analysis of strongly correlated quantum states.Solution method: The program makes use of the tools developed in Mathematica to deal with multivariate polynomials to decompose analytical strongly correlated states of bosons and fermions into a standard many-body basis. Operations with polynomials, determinants and permanents are the basic tools.Running time: The distributed notebook takes a couple of minutes to run.     

Generating and using truly random quantum states in Mathematica

The problem of generating random quantum states is of a great interest from the quantum information theory point of view. In this paper we present a package for Mathematica computing system harnessing a specific piece of hardware, namely Quantis quantum random number generator (QRNG), for investigating statistical properties of quantum states. The described package implements a number of functions for generating random states, which use Quantis QRNG as a source of randomness. It also provides procedures which can be used in simulations not related directly to quantum information processing.Program summaryProgram title: TRQSCatalogue identifier: AEKA_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEKA_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.: 7924No. of bytes in distributed program, including test data, etc.: 88 651Distribution format: tar.gzProgramming language: Mathematica, CComputer: Requires a Quantis quantum random number generator (QRNG, http://www.idquantique.com/true-random-number-generator/products-overview.html) and supporting a recent version of MathematicaOperating system: Any platform supporting Mathematica; tested with GNU/Linux (32 and 64 bit)RAM: Case dependentClassification: 4.15Nature of problem: Generation of random density matrices.Solution method: Use of a physical quantum random number generator.Running time: Generating 100 random numbers takes about 1 second, generating 1000 random density matrices takes more than a minute.     

SMMP v. 3.0—Simulating proteins and protein interactions in Python and Fortran

We describe a revised and updated version of the program package SMMP. 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. SMMP 3.0 sports a revised API increasing its flexibility, an implementation of the Lund force field, multi-molecule simulations, a parallel implementation of the energy function, Python bindings, and more.

Program summary

Title of program:SMMPCatalogue identifier:ADOJ_v3_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADOJ_v3_0.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.htmlProgramming language used:FORTRAN, PythonNo. of lines in distributed program, including test data, etc.:52 105No. of bytes in distributed program, including test data, etc.:599 150Distribution format:tar.gzComputer:Platform independentOperating system:OS independentRAM:2 MbytesClassification:3Does the new version supersede the previous version?:YesNature of problem:Molecular mechanics computations and Monte Carlo simulation of proteins.Solution method:Utilizes ECEPP2/3, FLEX, and Lund potentials. Includes Monte Carlo simulation algorithms for canonical, as well as for generalized ensembles.Reasons for new version:API changes and increased functionality.Summary of revisions:Added Lund potential; parameters used in subroutines are now passed as arguments; multi-molecule simulations; parallelized energy calculation for ECEPP; Python bindings.Restrictions:The consumed CPU time increases with the size of protein molecule.Running time:Depends on the size of the simulated molecule.     

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.

     

The Invar tensor package

The Invar package is introduced, a fast manipulator of generic scalar polynomial expressions formed from the Riemann tensor of a four-dimensional metric-compatible connection. The package can maximally simplify any polynomial containing tensor products of up to seven Riemann tensors within seconds. It has been implemented both in Mathematica and Maple algebraic systems.

Program summary

Program title:Invar Tensor PackageCatalogue identifier:ADZK_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZK_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.: 136 240No. of bytes in distributed program, including test data, etc.:2 711 923Distribution format:tar.gzProgramming language:Mathematica and MapleComputer:Any computer running Mathematica versions 5.0 to 5.2 or Maple versions 9 and 10Operating system:Linux, Unix, Windows XPRAM:30 MbWord size:64 or 32 bitsClassification:5External routines:The Mathematica version requires the xTensor and xPerm packages. These are freely available at http://metric.iem.csic.es/Martin-Garcia/xActNature of problem:Manipulation and simplification of tensor expressions. Special attention on simplifying scalar polynomial expressions formed from the Riemann tensor on a four-dimensional metric-compatible manifold.Solution method:Algorithms of computational group theory to simplify expressions with tensors that obey permutation symmetries. Tables of syzygies of the scalar invariants of the Riemann tensor.Restrictions:The present versions do not fully address the problem of reducing differential invariants or monomials of the Riemann tensor with free indices.Running time:Less than a second to fully reduce a monomial of the Riemann tensor of degree 7 in terms of independent invariants.     

Resolution of singularities for multi-loop integrals

We report on a program for the numerical evaluation of divergent multi-loop integrals. The program is based on iterated sector decomposition. We improve the original algorithm of Binoth and Heinrich such that the program is guaranteed to terminate. The program can be used to compute numerically the Laurent expansion of divergent multi-loop integrals regulated by dimensional regularisation. The symbolic and the numerical steps of the algorithm are combined into one program.

Program summary

Program title: sector_decompositionCatalogue identifier: AEAG_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAG_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.: 47 506No. of bytes in distributed program, including test data, etc.: 328 485Distribution format: tar.gzProgramming language: C++Computer: allOperating system: UnixRAM: Depending on the complexity of the problemClassification: 4.4External routines: GiNaC, available from http://www.ginac.de, GNU scientific library, available from http://www.gnu.org/software/gslNature of problem: Computation of divergent multi-loop integrals.Solution method: Sector decomposition.Restrictions: Only limited by the available memory and CPU time.Running time: Depending on the complexity of the problem.     

Algorithmic derivation of Dyson-Schwinger equations

We present an algorithm for the derivation of Dyson-Schwinger equations of general theories that is suitable for an implementation within a symbolic programming language. Moreover, we introduce the Mathematica package DoDSE¹ which provides such an implementation. It derives the Dyson-Schwinger equations graphically once the interactions of the theory are specified. A few examples for the application of both the algorithm and the DoDSE package are provided.

Program summary

Program title: DoDSECatalogue identifier: AECT_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECT_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.: 105 874No. of bytes in distributed program, including test data, etc.: 262 446Distribution format: tar.gzProgramming language: Mathematica 6 and higherComputer: all on which Mathematica is availableOperating system: all on which Mathematica is availableClassification: 11.1, 11.4, 11.5, 11.6Nature of problem: Derivation of Dyson-Schwinger equations for a theory with given interactions.Solution method: Implementation of an algorithm for the derivation of Dyson-Schwinger equations.Unusual features: The results can be plotted as Feynman diagrams in Mathematica.Running time: Less than a second to minutes for Dyson-Schwinger equations of higher vertex functions.     

Solving surface structures from normal incidence X-ray standing wave data

A program is provided to determine structural parameters of atoms in or adsorbed on surfaces by refinement of atomistic models towards experimentally determined data generated by the normal incidence X-ray standing wave (NIXSW) technique. The method employs a combination of Differential Evolution Genetic Algorithms and Steepest Descent Line Minimisations to provide a fast, reliable and user friendly tool for experimentalists to interpret complex multidimensional NIXSW data sets.

Program summary

Program title: NIXSW Planewave SolverCatalogue identifier: ADZE_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZE_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.: 16 874No. of bytes in distributed program, including test data, etc.: 1 631 874Distribution format: tar.gzProgramming language: Borland C++ Builder 5Computer: Any Windows CompatibleOperating system: Windows 2000 and XPRAM: <10 MBClassification: 7.4Nature of problem: Using NIXSW experimental data to calculate atomic positions of adsorbates.Restrictions: Data from substrates must have cubic, tetragonal or orthorhombic crystal structures i.e. with 90° between conventional cell axes.Running time: Seconds-minutes dependant on the number of plane waves and the number of atomic sites.     

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 formatting of the M-shell atomic parameters imbedded in file XCSC.H in ISICS has been corrected. The problem only affected cross section calculations for Uranium and heavier elements. The corrected version of ISICS has been re-compiled and is now available.

New version program summary

Program title: ISICSCatalogue identifier: ADDS_v3_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADDS_v3_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.: 4645No. of bytes in distributed program, including test data, etc.: 106 731Distribution format: tar.gzProgramming language: C++Computer: 80486 or higher-level PCsOperating system: WINDOWS 98 through WINDOWS XPClassification: 16.7Does the new version supersede the previous version?: YesNature of problem: Ionization and X-ray production cross section calculations for ion-atom collisions.Solution method: Numerical integration of form factor using a logarithmic transform and Gaussian quadrature, plus exact integration limits.Reasons for new version: The formatting of the M-shell atomic parameters involving cross section calculations for Uranium and heavier elements needed to be corrected.Summary of revisions: The affected file XCSC.H in ISICS has been corrected and ISICS has been recompiled.Restrictions: The consumed CPU time increases with the atomic shell (K, L, M), but execution is still very fast.Running time: This depends on which shell and the number of different energies to be used in the calculation. For example, to calculate K-shell cross sections for protons striking carbon for 19 different proton energies it took less than 10 s; to calculate M-shell cross sections for protons on gold for 21 proton energies it took 4.2 min.     

Symbolic computation of the Hartree-Fock energy from a chiral EFT three-nucleon interaction at NLO

We present the first of a two-part Mathematica notebook collection that implements a symbolic approach for the application of the density matrix expansion (DME) to the Hartree-Fock (HF) energy from a chiral effective field theory (EFT) three-nucleon interaction at N²LO. The final output from the notebooks is a Skyrme-like energy density functional that provides a quasi-local approximation to the non-local HF energy. In this paper, we discuss the derivation of the HF energy and its simplification in terms of the scalar/vector-isoscalar/isovector parts of the one-body density matrix. Furthermore, a set of steps is described and illustrated on how to extend the approach to other three-nucleon interactions.

Program summary

Program title: SymbHFNNNCatalogue identifier: AEGC_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGC_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.: 96 666No. of bytes in distributed program, including test data, etc.: 378 083Distribution format: tar.gzProgramming language: Mathematica 7.1Computer: Any computer running Mathematica 6.0 and later versionsOperating system: Windows Xp, Linux/UnixRAM: 256 MbClassification: 5, 17.16, 17.22Nature of problem: The calculation of the HF energy from the chiral EFT three-nucleon interaction at N²LO involves tremendous spin-isospin algebra. The problem is compounded by the need to eventually obtain a quasi-local approximation to the HF energy, which requires the HF energy to be expressed in terms of scalar/vector-isoscalar/isovector parts of the one-body density matrix. The Mathematica notebooks discussed in this paper solve the latter issue.Solution method: The HF energy from the chiral EFT three-nucleon interaction at N²LO is cast into a form suitable for an automatic simplification of the spin-isospin traces. Several Mathematica functions and symbolic manipulation techniques are used to obtain the result in terms of the scalar/vector-isoscalar/isovector parts of the one-body density matrix.Running time: Several hours     

xPerm: fast index canonicalization for tensor computer algebra

We present a very fast implementation of the Butler-Portugal algorithm for index canonicalization with respect to permutation symmetries. It is called xPerm, and has been written as a combination of a Mathematica package and a C subroutine. The latter performs the most demanding parts of the computations and can be linked from any other program or computer algebra system. We demonstrate with tests and timings the effectively polynomial performance of the Butler-Portugal algorithm with respect to the number of indices, though we also show a case in which it is exponential. Our implementation handles generic tensorial expressions with several dozen indices in hundredths of a second, or one hundred indices in a few seconds, clearly outperforming all other current canonicalizers. The code has been already under intensive testing for several years and has been essential in recent investigations in large-scale tensor computer algebra.

Program summary

Program title: xPermCatalogue identifier: AEBH_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBH_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.: 93 582No. of bytes in distributed program, including test data, etc.: 1 537 832Distribution format: tar.gzProgramming language: C and Mathematica (version 5.0 or higher)Computer: Any computer running C and Mathematica (version 5.0 or higher)Operating system: Linux, Unix, Windows XP, MacOSRAM:: 20 MbyteWord size: 64 or 32 bitsClassification: 1.5, 5Nature of problem: Canonicalization of indexed expressions with respect to permutation symmetries.Solution method: The Butler-Portugal algorithm.Restrictions: Multiterm symmetries are not considered.Running time: A few seconds with generic expressions of up to 100 indices. The xPermDoc.nb notebook supplied with the distribution takes approximately one and a half hours to execute in full.     

PETAG01: A program for the direct simulation of a pellet target

We describe a numerical model of an internal pellet target to study the beam dynamics in storage rings, where the nuclear experiments with such type of target are planned. In this model the Monte Carlo algorithm is applied to evaluate the particle coordinates and momentum deviation depending on time and parameters of the target. One has to mention that due to statistical character of the pellet distribution in the target the analytical techniques are not applicable. This is also true for the particle distribution in the stored beam, which is influenced by various effects (such as a cooling process, intra-beam scattering, betatron oscillation, space charge effect). In this case only the Monte Carlo technique to model energy straggling in combination with the pellet distribution in the target should be considered.

Program summary

Program title: PETAG01Catalogue identifier: ADZV_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZV_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.: 1068No. of bytes in distributed program, including test data, etc.: 11 314Distribution format: tar.gzProgramming language: Fortran 77, C/C++Computer: Platform independentOperating system: MS Windows 95/2000/XP, Linux (Unix)RAM: 128 MBClassification: 11.10Nature of problem: Particle beam dynamics with use of the pellet target.Solution method: Monte Carlo with analytical approximation.Running time: dozens of seconds     

Fringe—A Java-based finite fringe analysis package

A package for analysing two-dimensional finite fringe interferograms is described. Through a combination of automatic and interactive routines, an interferogram can be processed to extract the phase shift imparted on the recording light by a transparent object. The package consists of routines to condition and pad the original image for Fourier transform analysis, to filter the image and obtain the phase, to unwrap the phase, and to remove the background phase ramp. A sample image recorded using holographic interferometry is successfully analysed.Program summaryProgram title: FRINGECatalogue identifier: AEMM_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEMM_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.: 134006No. of bytes in distributed program, including test data, etc.: 4029801Distribution format: tar.gzProgramming language: Java.Computer: Personal Computers.Operating system: Mac OS X, Windows XP, Linux and any other system that can run Java Jar files.RAM: 1GB recommendedClassification: 18.Nature of problem: A standalone multi-platform program to perform analysis of finite fringe interferograms.Solution method: Fourier filtering approach with phase unwrapping and background subtraction.Restrictions: Designed to analyse square images.Running time: Interactive processing takes several minutes. Minimal cpu time.