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1.
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.  相似文献   

2.
3.
A computational approach is presented for efficient solution of two-dimensional few-body problems, such as quantum dots or excitonic complexes, using the stochastic variational method. The computer program can be used to calculate the energies and wave functions of various two-dimensional systems.

Program summary

Program title: svm-2dCatalogue identifier: AEBE_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBE_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.: 5091No. of bytes in distributed program, including test data, etc.: 130 963Distribution format: tar.gzProgramming language: Fortran 90Computer: The program should work on any system with a Fortran 90 compilerOperating system: The program should work on any system with a Fortran 90 compilerClassification: 7.3Nature of problem: Variational calculation of energies and wave functions using Correlated Gaussian basis.Solution method: Two-dimensional few-electron problems are solved by the variational method. The ground state wave function is expanded into Correlated Gaussian basis functions and the parameters of the basis states are optimized by a stochastic selection procedure. Accurate results can be obtained for 2-6 electron systems.Running time: A couple of hours for a typical system.  相似文献   

4.
Advanced C++ programming methods as well as fast Pulse Detection Algorithms (PDA) have been implemented in order to increase the computing speed of a LabVIEW™ data processing software developed for a Digital Pulse Shape Discrimination (DPSD) system for liquid scintillators. The newly implemented PDAs are described and compared: the most efficient method has been implemented in the data processing software, which has also been ported into C++. The comparison of the computing speeds of the new and old versions of the PDAs are presented.

Program summary

Program title: DPDS – Digital Pulse Detection SoftwareCatalogue identifier: AEHQ_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHQ_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.: 454 070No. of bytes in distributed program, including test data, etc.: 20 987 104Distribution format: tar.gzProgramming language: C++ (Borland Visual C++)Computer: IBM PCOperating system: MS Windows 2000 and later…RAM: <50 Mbytes, highly depends on settingsClassification: 4.12External routines: Only standard Borland Visual C++ librariesNature of problem: A very slow pulse detection algorithm, used as standard in LABView, is preventing the ability to process achieved data during the pause between plasma discharges in modern tokamaks.Solution method: Simple yet precise pulse detection algorithms implemented and the whole data processing software translated from LABView into C++. This speeded up the elaboration up to 30 times.Restrictions: Windows system decimal separator must be “.”, not “,”.Additional comments: Processing 300 MB data file should not take longer then 10 minutes.Running time: From 1 minute to 1 hour.  相似文献   

5.
A Fortran program is developed to calculate charge carrier (electron or hole) mobility in disordered semiconductors from first-principles. The method is based on non-adiabatic ab initio molecular dynamics and static master equation, treating dynamic and static disorder on the same footing. We have applied the method to calculate the hole mobility in disordered poly(3-hexylthiophene) conjugated polymers as a function of temperature and electric field and obtained excellent agreements with experimental results. The program could be used to explore structure–mobility relation in disordered semiconducting polymers/organic semiconductors and aid rational design of these materials.

Program summary

Program title: FPMuCatalogue identifier: AEJV_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJV_v1_0.htmlProgram obtainable from: CPC Program Library, Queen?s University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 788 580No. of bytes in distributed program, including test data, etc.: 8 433 024Distribution format: tar.gzProgramming language: Fortran 90Computer: Any architecture with a Fortran 90 compilerOperating system: Linux, WindowsRAM: Proportional to the system size, in our example, 1.2 GBClassification: 7.9Nature of problem: Determine carrier mobility from first-principles in disordered semiconductors as a function of temperature, electric field and carrier concentration.Solution method: Iteratively solve master equation with carrier state energy and transition rates determined from first-principles.Restrictions: Mobility for disordered semiconductors where the carrier wave-functions are localized and the carrier transport is due to phonon-assisted hopping mechanism.Running time: Depending on the system size (about an hour for the example here).  相似文献   

6.
Computer generated holograms are usually generated using commercial software like MATLAB, MATHCAD, Mathematica, etc. This work is an approach in doing the same using freely distributed open source packages and Operating System. A Fourier hologram is generated using this method and tested for simulated and optical reconstruction. The reconstructed images are in good agreement with the objects chosen. The significance of using such a system is also discussed.

Program summary

Program title: FHOLOCatalogue identifier: AEDS_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDS_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 336No. of bytes in distributed program, including test data, etc.: 4 294 872Distribution format: tar.gzProgramming language: C++Computer: any X86 micro computerOperating system: Linux (Debian Etch)RAM: 512 MBClassification: 18Nature of problem: To generate a Fourier Hologram in micro computer only by using open source operating system and packages.Running time: Depends on the matrix size. 10 sec for a matrix of size 256×256.  相似文献   

7.
8.
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  相似文献   

9.
Electronic, magnetic, and structural properties of graphene flakes depend sensitively upon the type of edge atoms. We present a simple software tool for determining the type of edge atoms in a honeycomb lattice. The algorithm is based on nearest neighbor counting. Whether an edge atom is of armchair or zigzag type is decided by the unique pattern of its nearest neighbors. Particular attention is paid to the practical aspects of using the tool, as additional features such as extracting out the edges from the lattice could help in analyzing images from transmission microscopy or other experimental probes. Ultimately, the tool in combination with density-functional theory or tight-binding method can also be helpful in correlating the properties of graphene flakes with the different armchair-to-zigzag ratios.

Program summary

Program title: edgecountCatalogue identifier: AEIA_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIA_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.: 66 685No. of bytes in distributed program, including test data, etc.: 485 381Distribution format: tar.gzProgramming language:Fortran 90/95Computer: Most UNIX-based platformsOperating system: Linux, Mac OSClassification: 16.1, 7.8Nature of problem: Detection and classification of edge atoms in a finite patch of honeycomb lattice.Solution method: Build nearest neighbor (NN) list; assign types to edge atoms on the basis of their NN pattern.Running time: Typically ∼second(s) for all examples.  相似文献   

10.
11.
SOFTSUSY is a software designed to solve the RG equations of the MSSM and compute its low energy spectrum. HidSecSOFTSUSY is an extension of the SOFTSUSY package which modifies the beta functions to include contributions from light dynamic fields in the hidden sector.

Program summary

Program title: HidSecSOFTSUSYCatalogue identifier: AEHP_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHP_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.: 4167No. of bytes in distributed program, including test data, etc.: 141 411Distribution format: tar.gzProgramming language: C++, FortranComputer: Personal computerOperating system: Tested on GNU/LinuxWord size: 32 bitsClassification: 11.6External routines: Requires an installed version of SOFTSUSY (http://projects.hepforge.org/softsusy/)Nature of problem: Calculating supersymmetric particle spectrum and mixing parameters while incorporating dynamic modes from the hidden sector into the renormalization group equations. The solution to the equations must be consistent with a high-scale boundary condition on supersymmetry breaking parameters, as well as a weak-scale boundary condition on gauge couplings, Yukawa couplings and the Higgs potential parameters.Solution method: Nested iterative algorithm.Running time: A few seconds per parameter point.  相似文献   

12.
This paper presents a highly efficient decomposition scheme and its associated Mathematica notebook for the analysis of complicated quantum circuits comprised of single/multiple qubit and qudit quantum gates. In particular, this scheme reduces the evaluation of multiple unitary gate operations with many conditionals to just two matrix additions, regardless of the number of conditionals or gate dimensions. This improves significantly the capability of a quantum circuit analyser implemented in a classical computer. This is also the first efficient quantum circuit analyser to include qudit quantum logic gates.

Program summary

Program title:CUGates.mCatalogue identifier: AEJM_v1_0Program summary: URL: http://cpc.cs.qub.ac.uk/summaries/AEJM_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.: 8168No. of bytes in distributed program, including test data, etc.: 173 899Distribution format: tar.gzProgramming language: MathematicaComputer: Any computer installed with Mathematica 6.0 or higher.Operating system: Any system with a copy of Mathematica 6.0 or higher installed.Classification: 4.15Nature of problem: The CUGates notebook simulates arbitrarily complex quantum circuits comprised of single/multiple qubit and qudit quantum gates.Solution method: It utilizes an irreducible form of matrix decomposition for a general controlled gate with multiple conditionals and is highly efficient in simulating complex quantum circuits.Running time: Details of CPU time usage for various example runs are given in Section 4.  相似文献   

13.
HFOLD (Higgs Full One Loop Decays) is a Fortran program package for calculating all MSSM Higgs two-body decay widths and the corresponding branching ratios at full one-loop level. The package is done in the SUSY Parameter Analysis convention and supports the SUSY Les Houches Accord input and output format.

Program summary

Program title: HFOLDCatalogue identifier: AEJG_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJG_v1_0.htmlProgram obtainable from: CPC Program Library, Queen?s University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 340 621No. of bytes in distributed program, including test data, etc.: 1 760 051Distribution format: tar.gzProgramming language: Fortran 77Computer: Workstation, PCOperating system: LinuxRAM: 524 288 000 BytesClassification: 11.1External routines: LoopTools 2.2 (http://www.feynarts.de/looptools/), SLHALib 2.2 (http://www.feynarts.de/slha/). The LoopTools code is included in the distribution package.Nature of problem: A future high-energy e+e linear collider will be the best environment for the precise measurements of masses, cross sections, branching ratios, etc. Experimental accuracies are expected at the per-cent down to the per-mile level. These must be matched from the theoretical side. Therefore higher order calculations are mandatory.Solution method: This program package calculates all MSSM Higgs two-body decay widths and the corresponding branching ratios at full one-loop level. The renormalization is done in the DR scheme following the SUSY Parameter Analysis convention. The program supports the SUSY Les Houches Accord input and output format.Running time: The example provided takes only a few seconds to run.  相似文献   

14.
We developed a software package (CAVE) in Fortran language to detect internal cavities in proteins which can be applied also to an arbitrary system of balls. The volume, the surface area and other quantitative characteristics of the cavities can be calculated. The code is based on the recently suggested enveloping triangulation algorithm [J. Buša et al., J. Comp. Chem. 30 (2009) 346] for computing volume and surface area of the cavity by analytical equations. Different standard sets of atomic radii can be used. The PDB compatible file containing the atomic coordinates must be stored on the disk in advance. Testing of the code on different proteins and artificial ball systems showed efficiency and accuracy of the algorithm. The program is fast. It can handle a system of several thousands of balls in the order of seconds on contemporary PC's. The code is open source and free.

Program summary

Program title: CAVECatalogue identifier: AEHC_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHC_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.: 8670No. of bytes in distributed program, including test data, etc.: 100 131Distribution format: tar.gzProgramming language: FortranComputer: PC Pentium and CoreOperating system: Linux system and Windows XP systemClassification: 16.1Nature of problem: Molecular structure analysis.Solution method: Analytical method for cavities detection, and numerical algorithm for volume and surface area calculation based on the analytical formulas, after using the stereographic transformation.Running time: Depends on the size of the molecule under consideration. The test example included in the distribution takes about 1 minute to run.  相似文献   

15.
We present a driver program for performing replica-exchange molecular dynamics simulations with the Tinker package. Parallelization is based on the Message Passing Interface, with every replica assigned to a separate process. The algorithm is not communication intensive, which makes the program suitable for running even on loosely coupled cluster systems. Particular attention is paid to the practical aspects of analyzing the program output.

Program summary

Program title: TiReXCatalogue identifier: AEEK_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEK_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.: 43 385No. of bytes in distributed program, including test data, etc.: 502 262Distribution format: tar.gzProgramming language: Fortran 90/95Computer: Most UNIX machinesOperating system: LinuxHas the code been vectorized or parallelized?: parallelized with MPIClassification: 16.13External routines: TINKER version 4.2 or 5.0, built as a libraryNature of problem: Replica-exchange molecular dynamics.Solution method: Each replica is assigned to a separate process; temperatures are swapped between replicas at regular time intervals.Running time: The sample run may take up to a few minutes.  相似文献   

16.
A program package, which facilitates computations in the framework of Analytic approach to QCD, is developed and described in detail. The package includes both the calculated explicit expressions for relevant spectral functions up to the four-loop level and the subroutines for necessary integrals.

Program summary

Program title: QCDMAPTCatalogue identifier: AEGP_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGP_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 2579No. of bytes in distributed program, including test data, etc.: 180 052Distribution format: tar.gzProgramming language: Maple 9 and higherComputer: Any which supports Maple 9Operating system: Any which supports Maple 9Classification: 11.1, 11.5, 11.6Nature of problem: Subroutines helping computations within Analytic approach to QCD.Solution method: A program package for Maple is provided. It includes both the explicit expressions for relevant spectral functions and the subroutines for basic integrals used in the framework of Analytic approach to QCD.Running time: Template program running time is about a minute (depends on CPU).  相似文献   

17.
In this work, the library spinney is presented, which provides an implementation of helicity spinors and related algorithms for the symbolical manipulation program Form. The package is well suited for symbolic amplitude calculations both in traditional, Feynman diagram based approaches and unitarity-based techniques.

Program summary

Program title: spinneyCatalogue identifier: AEJQ_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJQ_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.: 21 128No. of bytes in distributed program, including test data, etc.: 377 589Distribution format: tar.gzProgramming language: FormComputer: Any supporting the Form languageOperating system: Any supporting the Form languageClassification: 4.4, 5, 11.1Nature of problem: Implementation of the spinor-helicity formalismSolution method: Form implementationRunning time: From actual calculations of all six-point one-loop diagrams of the process bounds of 50 ms<t?71 s for the simplest and the most complicated diagram respectively have been derived on an Intel Xeon 3.20 GHz using Form 3.3.  相似文献   

18.
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.  相似文献   

19.
We describe the Monte Carlo event generator for black hole production and decay in proton-proton collisions - QBH version 1.02. The generator implements a model for quantum black hole production and decay based on the conservation of local gauge symmetries and democratic decays. The code in written entirely in C++ and interfaces to the PYTHIA 8 Monte Carlo code for fragmentation and decays.

Program summary

Program title: QBHCatalogue identifier: AEGU_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGU_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 048No. of bytes in distributed program, including test data, etc.: 118 420Distribution format: tar.gzProgramming language: C++Computer: x86Operating system: Scientific Linux, Mac OS XRAM: 1 GBClassification: 11.6External routines: PYTHIA 8130 (http://home.thep.lu.se/~torbjorn/pythiaaux/present.html) and LHAPDF (http://projects.hepforge.org/lhapdf/)Nature of problem: Simulate black hole production and decay in proton-proton collision.Solution method: Monte Carlo simulation using importance sampling.Running time: Eight events per second.  相似文献   

20.
We present a program for the numerical evaluation of multi-dimensional polynomial parameter integrals. Singularities regulated by dimensional regularisation are extracted using iterated sector decomposition. The program evaluates the coefficients of a Laurent series in the regularisation parameter. It can be applied to multi-loop integrals in Euclidean space as well as other parametric integrals, e.g. phase space integrals.

Program summary

Program title: SecDecCatalogue identifier: AEIR_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIR_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.: 57 617No. of bytes in distributed program, including test data, etc.: 895 550Distribution format: tar.gzProgramming language: Wolfram Mathematica, perl, FortranComputer: From a single PC to a cluster, depending on the problemOperating system: Unix, LinuxRAM: Depends on the complexity of the problemClassification: 4.4, 5, 11.1Nature of problem: Extraction of ultraviolet and infrared singularities from parametric integrals appearing in higher order perturbative calculations in gauge theories, e.g. multi-loop Feynman integrals, Wilson loops, phase space integrals.Solution method: Algebraic extraction of singularities in dimensional regularisation using iterated sector decomposition. This leads to a Laurent series in the dimensional regularisation parameter ε, where the coefficients are finite integrals over the unit-hypercube. Those integrals are evaluated numerically by Monte Carlo integration.Restrictions: Depending on the complexity of the problem, limited by memory and CPU time. Multi-scale integrals can only be evaluated at Euclidean points.Running time: Between a few minutes and several days, depending on the complexity of the problem.  相似文献   

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