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.     

CrasyDSE: A framework for solving Dyson–Schwinger equations

Dyson–Schwinger equations are important tools for non-perturbative analyses of quantum field theories. For example, they are very useful for investigations in quantum chromodynamics and related theories. However, sometimes progress is impeded by the complexity of the equations. Thus automating parts of the calculations will certainly be helpful in future investigations. In this article we present a framework for such an automation based on a C++ code that can deal with a large number of Green functions. Since also the creation of the expressions for the integrals of the Dyson–Schwinger equations needs to be automated, we defer this task to a Mathematica notebook. We illustrate the complete workflow with an example from Yang–Mills theory coupled to a fundamental scalar field that has been investigated recently. As a second example we calculate the propagators of pure Yang–Mills theory. Our code can serve as a basis for many further investigations where the equations are too complicated to tackle by hand. It also can easily be combined with DoFun, a program for the derivation of Dyson–Schwinger equations.¹Program summaryProgram title: CrasyDSECatalogue identifier: AEMY _v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEMY_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.: 49030No. of bytes in distributed program, including test data, etc.: 303958Distribution format: tar.gzProgramming language: Mathematica 8 and higher, C++.Computer: All on which Mathematica and C++ are available.Operating system: All on which Mathematica and C++ are available (Windows, Unix, Mac OS).Classification: 11.1, 11.4, 11.5, 11.6.Nature of problem: Solve (large) systems of Dyson–Schwinger equations numerically.Solution method: Create C++ functions in Mathematica to be used for the numeric code in C++. This code uses structures to handle large numbers of Green functions.Unusual features: Provides a tool to convert Mathematica expressions into C++ expressions including conversion of function names.Running time: Depending on the complexity of the investigated system solving the equations numerically can take seconds on a desktop PC to hours on a cluster.     

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 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.     

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.     

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.     

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.     

The two-electron atomic systems. S-states

A simple Mathematica program for computing the S-state energies and wave functions of two-electron (helium-like) atoms (ions) is presented. The well-known method of projecting the Schrödinger equation onto the finite subspace of basis functions was applied. The basis functions are composed of the exponentials combined with integer powers of the simplest perimetric coordinates. No special subroutines were used, only built-in objects supported by Mathematica. The accuracy of results and computation time depend on the basis size. The precise energy values of 7-8 significant figures along with the corresponding wave functions can be computed on a single processor within a few minutes. The resultant wave functions have a simple analytical form consisting of elementary functions, that enables one to calculate the expectation values of arbitrary physical operators without any difficulties.

Program summary

Program title: TwoElAtom-SCatalogue identifier: AEFK_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFK_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 185No. of bytes in distributed program, including test data, etc.: 495 164Distribution format: tar.gzProgramming language: Mathematica 6.0; 7.0Computer: Any PCOperating system: Any which supports Mathematica; tested under Microsoft Windows XP and Linux SUSE 11.0RAM:?¹⁰⁹ bytesClassification: 2.1, 2.2, 2.7, 2.9Nature of problem: The Schrödinger equation for atoms (ions) with more than one electron has not been solved analytically. Approximate methods must be applied in order to obtain the wave functions or other physical attributes from quantum mechanical calculations.Solution method: The S-wave function is expanded into a triple basis set in three perimetric coordinates. Method of projecting the two-electron Schrödinger equation (for atoms/ions) onto a subspace of the basis functions enables one to obtain the set of homogeneous linear equations F.C=0 for the coefficients C of the above expansion. The roots of equation det(F)=0 yield the bound energies.Restrictions: First, the too large length of expansion (basis size) takes the too large computation time giving no perceptible improvement in accuracy. Second, the order of polynomial Ω (input parameter) in the wave function expansion enables one to calculate the excited nS-states up to n=Ω+1 inclusive.Additional comments: The CPC Program Library includes “A program to calculate the eigenfunctions of the random phase approximation for two electron systems” (AAJD). It should be emphasized that this fortran code realizes a very rough approximation describing only the averaged electron density of the two electron systems. It does not characterize the properties of the individual electrons and has a number of input parameters including the Roothaan orbitals.Running time: ∼10 minutes (depends on basis size and computer speed)     

The Invar tensor package: Differential invariants of Riemann

The long standing problem of the relations among the scalar invariants of the Riemann tensor is computationally solved for all 6⋅¹⁰²³ objects with up to 12 derivatives of the metric. This covers cases ranging from products of up to 6 undifferentiated Riemann tensors to cases with up to 10 covariant derivatives of a single Riemann. We extend our computer algebra system Invar to produce within seconds a canonical form for any of those objects in terms of a basis. The process is as follows: (1) an invariant is converted in real time into a canonical form with respect to the permutation symmetries of the Riemann tensor; (2) Invar reads a database of more than 6⋅¹⁰⁵ relations and applies those coming from the cyclic symmetry of the Riemann tensor; (3) then applies the relations coming from the Bianchi identity, (4) the relations coming from commutations of covariant derivatives, (5) the dimensionally-dependent identities for dimension 4, and finally (6) simplifies invariants that can be expressed as product of dual invariants. Invar runs on top of the tensor computer algebra systems xTensor (for Mathematica) and Canon (for Maple).

Program summary

Program title:Invar Tensor Package v2.0Catalogue identifier:ADZK_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZK_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.:3 243 249No. of bytes in distributed program, including test data, etc.:939Distribution format:tar.gzProgramming language:Mathematica and MapleComputer:Any computer running Mathematica versions 5.0 to 6.0 or Maple versions 9 and 11Operating system:Linux, Unix, Windows XP, MacOSRAM:100 MbWord size:64 or 32 bitsSupplementary material:The new database of relations is much larger than that for the previous version and therefore has not been included in the distribution. To obtain the Mathematica and Maple database files click on this link.Classification:1.5, 5Does the new version supersede the previous version?:Yes. The previous version (1.0) only handled algebraic invariants. The current version (2.0) has been extended to cover differential invariants as well.Nature of problem:Manipulation and simplification of scalar polynomial expressions formed from the Riemann tensor and its covariant derivatives.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.Reasons for new version:With this new version, the user can manipulate differential invariants of the Riemann tensor. Differential invariants are required in many physical problems in classical and quantum gravity.Summary of revisions:The database of syzygies has been expanded by a factor of 30. New commands were added in order to deal with the enlarged database and to manipulate the covariant derivative.Restrictions:The present version only handles scalars, and not expressions with free indices.Additional comments:The distribution file for this program is over 53 Mbytes and therefore is not delivered directly when download or Email is requested. Instead a html file giving details of how the program can be obtained is sent.Running time:One second to fully reduce any monomial of the Riemann tensor up to degree 7 or order 10 in terms of independent invariants. The Mathematica notebook included in the distribution takes approximately 5 minutes 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.     

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.     

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.     

Calculation of effective conductivity of 2D and 3D composite materials with anisotropic constituents and different inclusion shapes in Mathematica

The study of the effective properties of composite materials with anisotropic constituents and different inclusion shapes has motivated the development of the Mathematica 6.0 package “CompositeMaterials”. This package can be used to calculate the effective anisotropic conductivity tensor of two-phase composites. Any fiber cross section, even percolating ones, can be studied in the 2D composites. “Rectangular Prism” and “Ellipsoidal” inclusion shapes with arbitrary orientations can be investigated in the 3D composites. This package combines the Asymptotic Homogenization Method and the Finite Element Method in order to obtain the effective conductivity tensor. The commands and options of the package are illustrated with two sample applications for two- and three-dimensional composites.

Program summary

Program title:CompositeMaterialsCatalogue identifier:AEAU_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAU_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.:132 183No. of bytes in distributed program, including test data, etc.:1 334 908Distribution format:tar.gzProgramming language:Mathematica 6.0Computer:Any that can run Mathematica 6.0 and where the open-source free C-programs Triangle (http://www.cs.cmu.edu/~quake/triangle.html) and TetGen (http://tetgen.berlios.de/) can be compiled and executed. Tested in Intel Pentium computers.Operating system:Any that can run Mathematica 6.0 and where the open-source free C-programs Triangle (http://www.cs.cmu.edu/~quake/triangle.html) and TetGen (http://tetgen.berlios.de/) can be compiled and executed. Tested in Windows XP.RAM:Small two-dimensional calculations require less than 100 MB. Large three-dimensional calculations require 500 MB or more.Classification:7.9External routines:One Mathematica Add-on and two external programs: The free Mathematica Add-On IMS (http://www.imtek.uni-freiburg.de/simulation/Mathematica/IMSweb/), The open-source free C-program Triangle (http://www.cs.cmu.edu/~quake/triangle.html). The open-source free C-program TetGen (http://tetgen.berlios.de/). The distribution file contains Windows executables for Triangle and TetGen.Nature of problem:The calculation of effective thermal conductivity tensor for two-dimensional and three-dimensional composite materials with anisotropic constituents and different inclusion shapes.Solution method:Asymptotic Homogenization Method, with the Cell Problems solved with Finite Element Method.Unusual features:Different inclusion shapes can be easily created. The constituents can be anisotropic. The intermediate stages and the final results can be graphed and analyzed with all the power of Mathematica 6.0. The use of the external meshing programs Triangle and TetGen is totally transparent for the end user. A typical calculation requires the use of only four special commands that follow standard Mathematica syntax.Additional comments:The executable binary files for Triangle and TetGen must be accessible from the directory specified by Mathematica's variable $HomeDirectory. The IMS add-on and the CompositeMaterials package, which is the package presented in this work, must be installed in the directory specified by Mathematica's variable $BaseDirectory or in the variable $UserBaseDirectory. The 2D calculations of Composite Materials will run successfully in Mathematica 5.2 and 6.0 but for the 3D calculations it is necessary to use Mathematica 6.0 or higher.Running time:Simple two-dimensional calculations can be done in less than a minute. Complex three-dimensional calculations can take an hour or more.     

The MATHSCOUT Mathematica package to postprocess the output of other scientific programs

mathscout is a mathematica¹ package to postprocess the output of other programs for scientific calculations. We wrote mathscout to import data from a major program for ab initio computational chemistry into mathematica, so that we could postprocess the chemical results. It can be used to import the output of many other packages that are used, e.g. in molecular dynamics, crystallography, spectroscopic analysis, metabolic and physiological modeling, meteorology and other areas of environmental science, cosmology and particle physics. mathscout assigns a name to each table and non-tabular datum that it extracts. This name is constructed mechanically from the identifier or phrase that precedes or follows or embeds the item in the output that mathscout processes. A selection of non-contiguous items, or all the items in a section of the file, or in the entire file are extracted using simple commands. So far, we have focused on our immediate needs to postprocess the output of the Gaussian² program. Calculations on several molecules that illustrate the usage of the package are presented here and in the Supplementary Information. mathscout is shortened to msct in the software.

Program summary

Program title: msct.mCatalogue identifier: ADZQ_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZQ_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.: 30 396No. of bytes in distributed program, including test data, etc.: 1 799 469Distribution format: tar.gzProgramming language: MathematicaComputer: Any computer running unix and MathematicaOperating system: UnixSupplementary material: The Development guideClassification: 4.14, 5, 16.1, 20Nature of problem: Import data from output files of scientific computing packages, such as Gaussian, into Mathematica for symbolic calculation and production of publication quality tables and plots.Solution method: Provision of mnemonic top-down parsing procedures, functional programming.Running time: The complete extraction of data from a small basis density functional calculation on the water molecule, and from a larger basis density functional calculation on the zinc hydrate ion, that ran to 33 iterations, took 1 second and 23 seconds, respectively, on a Dell Poweredge 1750.     

JuNoLo - Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy

Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a post-DFT calculation approach, i.e. by applying the functional to the charge density calculated using any standard DFT code, thus obtaining a new improved value for the total energy of the system. Nonlocal calculation is computationally quite expensive and scales as N² where N is the number of points in which the density is defined, and a massively parallel calculation is welcome for a wider applicability of the new approach. In this article we present a code which accomplishes this goal.

Program summary

Program title: JuNoLoCatalogue identifier: AEFM_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFM_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.: 176 980No. of bytes in distributed program, including test data, etc.: 2 126 072Distribution format: tar.gzProgramming language: Fortran 90Computer: any architecture with a Fortran 90 compilerOperating system: Linux, AIXHas the code been vectorised or parallelized?: Yes, from 1 to 65536 processors may be used.RAM: depends strongly on the problem's size.Classification: 7.3External routines:• FFTW (http://www.tw.org/)• MPI (http://www.mcs.anl.gov/research/projects/mpich2/ or http://www.lam-mpi.org/)Nature of problem: Obtaining the value of the nonlocal vdW-DF energy based on the charge density distribution obtained from some Density Functional Theory code.Solution method: Numerical calculation of the double sum is implemented in a parallel F90 code. Calculation of this sum yields the required nonlocal vdW-DF energy.Unusual features: Binds to virtually any DFT program.Additional comments: Excellent parallelization features.Running time: Depends strongly on the size of the problem and the number of CPUs used.     

Markovian Monte Carlo program EvolFMC v.2 for solving QCD evolution equations

We present the program EvolFMC v.2 that solves the evolution equations in QCD for the parton momentum distributions by means of the Monte Carlo technique based on the Markovian process. The program solves the DGLAP-type evolution as well as modified-DGLAP ones. In both cases the evolution can be performed in the LO or NLO approximation. The quarks are treated as massless. The overall technical precision of the code has been established at 5×¹⁰−4. This way, for the first time ever, we demonstrate that with the Monte Carlo method one can solve the evolution equations with precision comparable to the other numerical methods.

New version program summary

Program title: EvolFMC v.2Catalogue identifier: AEFN_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFN_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 binary test data, etc.: 66 456 (7407 lines of C++ code)No. of bytes in distributed program, including test data, etc.: 412 752Distribution format: tar.gzProgramming language: C++Computer: PC, MacOperating system: Linux, Mac OS XRAM: Less than 256 MBClassification: 11.5External routines: ROOT (http://root.cern.ch/drupal/)Nature of problem: Solution of the QCD evolution equations for the parton momentum distributions of the DGLAP- and modified-DGLAP-type in the LO and NLO approximations.Solution method: Monte Carlo simulation of the Markovian process of a multiple emission of partons.Restrictions:

1.

Limited to the case of massless partons.

2.

Implemented in the LO and NLO approximations only.

3.

Weighted events only.

Unusual features: Modified-DGLAP evolutions included up to the NLO level.Additional comments: Technical precision established at 5×¹⁰−4.Running time: For the 10⁶ events at 100 GeV: DGLAP NLO: 27s; C^′-type modified DGLAP NLO: 150s (MacBook Pro with Mac OS X v.10.5.5, 2.4 GHz Intel Core 2 Duo, gcc 4.2.4, single thread).