PArthENoPE: Public algorithm evaluating the nucleosynthesis of primordial elements

We describe a program for computing the abundances of light elements produced during Big Bang Nucleosynthesis which is publicly available at http://parthenope.na.infn.it/. Starting from nuclear statistical equilibrium conditions the program solves the set of coupled ordinary differential equations, follows the departure from chemical equilibrium of nuclear species, and determines their asymptotic abundances as function of several input cosmological parameters as the baryon density, the number of effective neutrino, the value of cosmological constant and the neutrino chemical potential. The program requires commercial NAG library routines.

Program summary

Program title: PArthENoPECatalogue identifier: AEAV_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAV_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 033No. of bytes in distributed program, including test data, etc.: 46 002Distribution format: tar.gzProgramming language: Fortran 77Computer: PC-compatible running Fortran on Unix, MS Windows or LinuxOperating system: Windows 2000, Windows XP, LinuxClassification: 1.2, 1.9, 17.8External routines: NAG LibrariesNature of problem: Computation of yields of light elements synthesized in the primordial universe.Solution method: BDF method for the integration of the ODEs, implemented in a NAG routine.Running time: 90 sec with default parameters on a Dual Xeon Processor 2.4 GHz with 2 GB RAM.     

Line-by-line spectroscopic simulations on graphics processing units

We report here on software that performs line-by-line spectroscopic simulations on gases. Elaborate models (such as narrow band and correlated-K) are accurate and efficient for bands where various components are not simultaneously and significantly active. Line-by-line is probably the most accurate model in the infrared for blends of gases that contain high proportions of H₂O and CO₂ as this was the case for our prototype simulation. Our implementation on graphics processing units sustains a speedup close to 330 on computation-intensive tasks and 12 on memory intensive tasks compared to implementations on one core of high-end processors. This speedup is due to data parallelism, efficient memory access for specific patterns and some dedicated hardware operators only available in graphics processing units. It is obtained leaving most of processor resources available and it would scale linearly with the number of graphics processing units in parallel machines. Line-by-line simulation coupled with simulation of fluid dynamics was long believed to be economically intractable but our work shows that it could be done with some affordable additional resources compared to what is necessary to perform simulations on fluid dynamics alone.

Program summary

Program title: GPU4RECatalogue identifier: ADZY_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZY_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.: 62 776No. of bytes in distributed program, including test data, etc.: 1 513 247Distribution format: tar.gzProgramming language: C++Computer: x86 PCOperating system: Linux, Microsoft Windows. Compilation requires either gcc/g++ under Linux or Visual C++ 2003/2005 and Cygwin under Windows. It has been tested using gcc 4.1.2 under Ubuntu Linux 7.04 and using Visual C++ 2005 with Cygwin 1.5.24 under Windows XP.RAM: 1 gigabyteClassification: 21.2External routines: OpenGL (http://www.opengl.org)Nature of problem: Simulating radiative transfer on high-temperature high-pressure gases.Solution method: Line-by-line Monte-Carlo ray-tracing.Unusual features: Parallel computations are moved to the GPU.Additional comments: nVidia GeForce 7000 or ATI Radeon X1000 series graphics processing unit is required.Running time: A few minutes.     

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.     

Library of sophisticated functions for analysis of nuclear spectra

In the paper we present compact library for analysis of nuclear spectra. The library consists of sophisticated functions for background elimination, smoothing, peak searching, deconvolution, and peak fitting. The functions can process one- and two-dimensional spectra. The software described in the paper comprises a number of conventional as well as newly developed methods needed to analyze experimental data.

Program summary

Program title: SpecAnalysLib 1.1Catalogue identifier: AEDZ_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDZ_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.: 42 154No. of bytes in distributed program, including test data, etc.: 2 379 437Distribution format: tar.gzProgramming language: C++Computer: Pentium 3 PC 2.4 GHz or higher, Borland C++ Builder v. 6. A precompiled Windows version is included in the distribution packageOperating system: Windows 32 bit versionsRAM: 10 MBWord size: 32 bitsClassification: 17.6Nature of problem: The demand for advanced highly effective experimental data analysis functions is enormous. The library package represents one approach to give the physicists the possibility to use the advanced routines simply by calling them from their own programs. SpecAnalysLib is a collection of functions for analysis of one- and two-parameter γ-ray spectra, but they can be used for other types of data as well. The library consists of sophisticated functions for background elimination, smoothing, peak searching, deconvolution, and peak fitting.Solution method: The algorithms of background estimation are based on Sensitive Non-linear Iterative Peak (SNIP) clipping algorithm. The smoothing algorithms are based on the convolution of the original data with several types of filters and algorithms based on discrete Markov chains. The peak searching algorithms use the smoothed second differences and they can search for peaks of general form. The deconvolution (decomposition - unfolding) functions use the Gold iterative algorithm, its improved high resolution version and Richardson-Lucy algorithm. In the algorithms of peak fitting we have implemented two approaches. The first one is based on the algorithm without matrix inversion - AWMI algorithm. It allows it to fit large blocks of data and large number of parameters. The other one is based on the calculation of the system of linear equations using Stiefel-Hestens method. It converges faster than the AWMI, however it is not suitable for fitting large number of parameters.Restrictions: Dimensionality of the analyzed data is limited to two.Unusual features: Dynamically loadable library (DLL) of processing functions users can call from their own programs.Running time: Most processing routines execute interactively or in a few seconds. Computationally intensive routines (deconvolution, fitting) execute longer, depending on the number of iterations specified and volume of the processed data.     

Symbolic computation of the phoretic acceleration of convex particles suspended in a non-uniform gas

A package has been developed for calculating analytic expressions for forces and torques onto an arbitrarily shaped convex tracer (aerosol) particle small compared to the mean free path of the surrounding nonequilibrium gas. The package Phoretic allows to compute analytical (and also numerical) expressions for forces and torques stemming from elastic and diffusive scattering processes parameterized by an accommodation coefficient. The method is based on calculating half-sphere integral tensors of arbitrary rank and on integrating forces and torques acting on surface elements. The surrounding gas is completely specified by an arbitrarily shaped velocity distribution function. Accordingly, Phoretic requires two inputs: A particle (surface) geometry and a velocity distribution function. For example, the particle may be a cylinder with flat end caps, and the distribution function the one of Maxwell (isotropic) or Grad (13th moment approximation). The package reproduces analytic results for spheres which were available in the literature, and the ones for other geometries (cylinders, cuboids, ellipsoids) which were, however, only partially available (some works considered only elastic collisions, others temperature, or pressure, or only velocity gradients, etc.). In addition, Phoretic takes into account angular velocities which have been usually neglected and become relevant for non-spherical particles. The package is geared towards the implementation of dynamical equations for aerosol particles suspended in dilute or semidilute gases and as such helps to obtain concentration profiles and mobilities of aerosol particles depending on their shape (distribution) and environmental conditions.

Program summary

Title of program:PhoreticCatalogue identifier:ADYI_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYI_v1_0Program obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions: Persons requesting the program must sign the standard CPC-non-profit use license (see license agreement printed in every issue)Computer for which the program is designed and others on which it has been tested: All platforms with a monitorOperating systems or monitors under which the program has been tested: Linux, Windows XP, Unix, Mac-OSProgram language used: Mathematica^®, version 5.2 or later. Phoretic makes use of the DiscreteMath‘Combinatorica’ Mathematica^® packageMemory required to execute with typical data: 10 MByteNo. of lines in distributed program, including test data, etc.: 22 410No. of bytes in distributed program, including test data, etc.: 114 657Distribution format:tar.gzNature of physical problem: Starting from a non-uniform velocity distribution function of a gas in terms of its moments, i.e. field variables, and field gradients such as temperature, pressure, or velocity field, the problem is to analytically calculate forces and torques acting onto arbitrarily shaped convex tracer (aerosol) particles small in size compared to the mean free path of the gas. The collision process is modeled as a superposition of elastic and diffusive scattering processes (parameterized by 0?α?1).Method of solution: We implemented the solution to this problem in the symbolic programming language Mathematica^®. The program allows to specify an arbitrary shape of the tracer particle and an arbitrary distribution function of the gas and returns symbolic or numerical expressions for forces and torques. The solution requires the calculation of half-sphere and base surface integrals and subsequent symbolic algebraic and tensorial manipulations.Restrictions on the complexity of the problem: Not known. In case the software cannot calculate surface integrals analytically it offers the possibility to proceed with a numerical evaluation of the corresponding terms.Typical running time: Typical running times mostly depend on the shape of the tracer particle. For all examples coming together with the software distribution run times are below 5 minutes on a modern single-processor platform.     

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

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

Program summary

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

•

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

•

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

•

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

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

The density matrix renormalization group for strongly correlated electron systems: A generic implementation

The purpose of this paper is (i) to present a generic and fully functional implementation of the density-matrix renormalization group (DMRG) algorithm, and (ii) to describe how to write additional strongly-correlated electron models and geometries by using templated classes. Besides considering general models and geometries, the code implements Hamiltonian symmetries in a generic way and parallelization over symmetry-related matrix blocks.

Program summary

Program title: DMRG++Catalogue identifier: AEDJ_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDJ_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: See file LICENSENo. of lines in distributed program, including test data, etc.: 15 795No. of bytes in distributed program, including test data, etc.: 83 454Distribution format: tar.gzProgramming language: C++, MPIComputer: PC, HP clusterOperating system: Any, tested on LinuxHas the code been vectorized or parallelized?: YesRAM: 1 GB (256 MB is enough to run included test)Classification: 23External routines: BLAS and LAPACKNature of problem: Strongly correlated electrons systems, display a broad range of important phenomena, and their study is a major area of research in condensed matter physics. In this context, model Hamiltonians are used to simulate the relevant interactions of a given compound, and the relevant degrees of freedom. These studies rely on the use of tight-binding lattice models that consider electron localization, where states on one site can be labeled by spin and orbital degrees of freedom. The calculation of properties from these Hamiltonians is a computational intensive problem, since the Hilbert space over which these Hamiltonians act grows exponentially with the number of sites on the lattice.Solution method: The DMRG is a numerical variational technique to study quantum many body Hamiltonians. For one-dimensional and quasi one-dimensional systems, the DMRG is able to truncate, with bounded errors and in a general and efficient way, the underlying Hilbert space to a constant size, making the problem tractable.Running time: The test program runs in 15 seconds.     

wannier90: A tool for obtaining maximally-localised Wannier functions

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

Program summary

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

•

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

•

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

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

[1] 

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

[2] 

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

     

Package for calculations and simplifications of expressions with Dirac matrices (MatrixExp)

This paper describes a package for calculations of expressions with Dirac matrices. Advantages over existing similar packages are described. MatrixExp package is intended for simplification of complex expressions involving γ-matrices, providing such tools as automatic Feynman parameterization, integration in d-dimensional space, sorting and grouping of results in a given order. Also, in comparison with the existing similar package Tracer, the presented package MatrixExp has more enhanced input possibility. User-available functions of MatrixExp package are described in detail. Also an example of calculation of Feynman diagram for process b→sγg with application of functions of MatrixExp package is presented.

Program summary

Title of program:MatrixExpCatalogue identifier:ADWBProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWBProgram obtainable from:CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions:noneProgramming language:MATHEMATICAComputer:PC PentiumOperating system:WindowsNo. of lines in distributed program, including test data, etc.: 1551No. of bytes in distributed program, including test data, etc.: 16 040Distribution format:tar.gzRAM:loading the package uses approx. 3 500 000 bytes of RAM. However memory required for calculations depends heavily on the expressions in the view, as the package uses recursive functions, and MATHEMATICA dynamically allocates memory. Package has been tested to work on PC Pentium II 233 MHz with 128 Mb of memory calculating typical diagrams of contemporary calculations.Nature of problem:Feynman diagram calculation, simplification of expressions with γ-matricesSolution method:Analytic transformations, dimensional regularization, Feynman parameterizationRestrictions:MatrixExp package works only with single line of expressions (G[l1,]), in contrast to the Tracer package that works with multiple lines, i.e., the following is possible in Tracer, but not in MatrixExp: G[l1,]**G[l2,]**G[l3,], which will return the result of G[l1,]**G[l1,]**G[l1,]….Unusual features:noneRunning time:Seconds for expressions with several different γ-matrices on Pentium IV 1.8 GHz and of the order of a minute on Pentium II 233 MHz. Calculation times rise with the number of matrices.     

Motion4D - A library for lightrays and timelike worldlines in the theory of relativity

The Motion4D-library solves the geodesic equation as well as the parallel- and Fermi-Walker-transport in four-dimensional Lorentzian spacetimes numerically. Initial conditions are given with respect to natural local tetrads which are adapted to the symmetries or the coordinates of the spacetime. Beside some already implemented metrics like the Schwarzschild and Kerr metric, the object oriented structure of the library permits to implement other metrics or integrators in a straight forward manner.

Program summary

Program title: Motion4D-libraryCatalogue identifier: AEEX_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEX_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.: 150 425No. of bytes in distributed program, including test data, etc.: 5 139 407Distribution format: tar.gzProgramming language: C++Computer: All platforms with a C++ compilerOperating system: Linux, Unix, WindowsRAM: 39 MBytesClassification: 1.5External routines: Gnu Scientific Library (GSL) (http://www.gnu.org/software/gsl/)Nature of problem: Solve geodesic equation, parallel and Fermi-Walker transport in four-dimensional Lorentzian spacetimes.Solution method: Integration of ordinary differential equationsRunning time: The test runs provided with the distribution require only a few seconds to run.     

Implementation of Green's function molecular dynamics: An extension to LAMMPS

The Green's function molecular dynamics method, which enables one to study the elastic response of a three-dimensional solid to an external stress field by taking into consideration only the surface atoms, was implemented as an extension to an open source classical molecular dynamics simulation code LAMMPS. This was done in the style of fixes. The first fix, FixGFC, measures the elastic stiffness coefficients for a (small) solid block of a given material by making use of the fluctuation-dissipation theorem. With the help of the second fix, FixGFMD, the coefficients obtained from FixGFC can then be used to compute the elastic forces for a (large) block of the same material. Both fixes are designed to be run in parallel and to exploit the functions provided by LAMMPS.

Program summary

Program title: FixGFC/FixGFMDCatalogue identifier: AECW_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECW_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: yesNo. of lines in distributed program, including test data, etc.: 33 469No. of bytes in distributed program, including test data, etc.: 1 383 631Distribution format: tar.gzProgramming language: C++Computer: AllOperating system: LinuxHas the code been vectorized or parallelized?: Parallelized via MPIRAM: Depends on the problemClassification: 7.7External routines: MPI, FFTW 2.1.5 (http://www.fftw.org/), LAMMPS version May 21, 2008 (http://lammps.sandia.gov/)Nature of problem: Using molecular dynamics to study elastically deforming solids imposes very high computational costs because portions of the solid far away from the interface or contact points need to be included in the simulation to reproduce the effects of long-range elastic deformations. Green's function molecular dynamics (GFMD) incorporates the full elastic response of semi-infinite solids so that only surface atoms have to be considered in molecular dynamics simulations, thus reducing the problem from three dimensions to two dimensions without compromising the physical essence of the problem.Solution method: See “Nature of problem”.Restrictions: The mean equilibrium positions of the GFMD surface atoms must be in a plane and be periodic in the plane, so that the Born-von Karman boundary condition can be used. In addition, only deformation within the harmonic regime is expected in the surface layer during Green's function molecular dynamics.Running time: FixGFC varies from minutes to days, depending on the system size, the numbers of processors used, and the complexity of the force field. FixGFMD varies from seconds to days depending on the system size and numbers of processors used.References: [1] C. Campañá, M.H. Müser, Phys. Rev. B 74 (2006) 075420.     

PHASE-OTI: A pre-equilibrium model code for nuclear reactions calculations

The present work focuses on a pre-equilibrium nuclear reaction code (based on the one, two and infinity hypothesis of pre-equilibrium nuclear reactions). In the PHASE-OTI code, pre-equilibrium decays are assumed to be single nucleon emissions, and the statistical probabilities come from the independence of nuclei decay. The code has proved to be a good tool to provide predictions of energy-differential cross sections. The probability of emission was calculated statistically using bases of hybrid model and exciton model. However, more precise depletion factors were used in the calculations. The present calculations were restricted to nucleon-nucleon interactions and one nucleon emission.

Program summary

Program title: PHASE-OTICatalogue identifier: AEDN_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDN_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.: 5858No. of bytes in distributed program, including test data, etc.: 149 405Distribution format: tar.gzProgramming language: Fortran 77Computer: Pentium 4 and Centrino DuoOperating system: MS WindowsRAM: 128 MBClassification: 17.12Nature of problem: Calculation of the differential cross section for nucleon induced nuclear reaction in the framework of pre-equilibrium emission model.Solution method: Single neutron emission was treated by assuming occurrence of the reaction in successive steps. Each step is called phase because of the phase transition nature of the theory. The probability of emission was calculated statistically using bases of hybrid model [1] and exciton model [2]. However, more precise depletion factor was used in the calculations. Exciton configuration used in the code is that described in earlier work [3].Restrictions: The program is restricted to single nucleon emission and nucleon-nucleon interactions.Running time: 5-30 minutesReferences:

[1]

M. Blann, Phys. Rev. Lett. 27 (1971) 337.

[2]

E. Gadioli, E.G. Erba, J.J. Hogan, Phys. Rev. C 16 (1977) 1404-1424.

[3]

E.K. Elmaghraby, Phys. Rev. C 78 (2008) 014601.

     

BRANECODE: A program for simulations of braneworld dynamics

We describe an algorithm and a C++ implementation that we have written and made available for calculating the fully nonlinear evolution of 5D braneworld models with scalar fields. Bulk fields allow for the stabilization of the extra dimension. However, they complicate the dynamics of the system, so that analytic calculations (performed within an effective 4D theory) are usually only reliable for static bulk configurations or when the evolution of the extra dimension is negligible. In the general case, the nonlinear 5D dynamics can be studied numerically, and the algorithm and code we describe are the first ones of that type designed for this task. The program and its full documentation are available on the Web at http://www.cita.utoronto.ca/~jmartin/BRANECODE/.¹ In this paper we provide a brief overview of what the program does and how to use it.

Program summary

Title of program: BRANECODECatalogue identifier: ADVXProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVXProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions: noneOperating systems under which the program has been tested: LinuxProgramming language used: C++Memory required to execute with typical data: less than 1 MBHas the code been vectorized?: noPeripherals used: noneNo. of lines in distributed program, including test data, etc.: 8277No. of bytes in distributed program, including test data, etc.: 74 939CPC Program Library subprograms used: noneNature of physical problem: Dynamics of two co-dimension one branes in a five-dimensional spacetime with a bulk scalar field and arbitrary potentials. The dynamics is governed by the five dimensional Einstein equations of gravity and the junction conditions at the position of the branes.Method of solution: Leapfrog algorithm to solve system of (1+1)-dimensional partial differential equations; Initial and boundary value problem.Restrictions on the complexity of the problem: Assumption of homogeneity along three spatial dimensions parallel to the branes.Typical running time: Depending on the grid size and length of the time evolution: from ∼1 s to ∼1 h or longer.Unusual features of the program:none     

Real-time Java simulations of multiple interference dielectric filters

An interactive Java applet for real-time simulation and visualization of the transmittance properties of multiple interference dielectric filters is presented. The most commonly used interference filters as well as the state-of-the-art ones are embedded in this platform-independent applet which can serve research and education purposes. The Transmittance applet can be freely downloaded from the site http://cpc.cs.qub.ac.uk.

Program summary

Program title: TransmittanceCatalogue identifier: AEBQ_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBQ_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.: 5778No. of bytes in distributed program, including test data, etc.: 90 474Distribution format: tar.gzProgramming language: JavaComputer: Developed on PC-Pentium platformOperating system: Any Java-enabled OS. Applet was tested on Windows ME, XP, Sun Solaris, Mac OSRAM: VariableClassification: 18Nature of problem: Sophisticated wavelength selective multiple interference filters can include some tens or even hundreds of dielectric layers. The spectral response of such a stack is not obvious. On the other hand, there is a strong demand from application designers and students to get a quick insight into the properties of a given filter.Solution method: A Java applet was developed for the computation and the visualization of the transmittance of multilayer interference filters. It is simple to use and the embedded filter library can serve educational purposes. Also, its ability to handle complex structures will be appreciated as a useful research and development tool.Running time: Real-time simulations     

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.     

LIBERI: Library for numerical evaluation of electron-repulsion integrals

We provide a C library, called LIBERI, for numerical evaluation of four-center electron repulsion integrals, based on successive reduction of integral dimension by using Fourier transforms. LIBERI enables us to compute the integrals for numerically defined basis functions within ¹⁰−5 Hartree accuracy as well as their derivatives with respect to the atomic nuclear positions. Damping of the Coulomb interaction can also be imposed to take account of screening effect.

Program summary

Program title: LIBERICatalogue identifier: AEGG_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGG_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.: 44 091No. of bytes in distributed program, including test data, etc.: 1 692 085Distribution format: tar.gzProgramming language: CComputer: allOperating system: any Unix-like systemRAM: 5-10 MbClassification: 7.4External routines: Lapack (http://www.netlib.org/lapack/), Blas (http://www.netlib.org/blas/), FFTW3 (http://www.fftw.org/)Nature of problem: Numerical evaluation of four-center electron-repulsion integrals.Solution method: Four-center electron-repulsion integrals are computed for given basis function set, based on successive reduction of integral dimension using Fourier transform.Running time: 0.5 sec for the demo program supplied with the package.     

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.