cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/3kw82bf796.1
title: SERENA: a program for calculating X-ray diffuse scattering intensities from molecular dynamics trajectories

description: Abstract Displacements of atoms from their ideal periodic positions in molecular crystals lead to X-ray diffuse scattering. The program SERENA calculates the diffuse scattering from a collection of atomic configurations. This enables diffuse scattering to be calculated from a molecular dynamics simulation and directly compared with experiment. Title of program: SERENA, Version 1.0 Catalogue Id: ADBQ_v1_0 Nature of problem X-ray diffuse scattering intensities from computer simulations. Versions of this program held in the CPC repository in Mendeley Data ADBQ_v1_0; SERENA, Version 1.0; 10.1016/0010-4655(95)00057-M This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/6dm2n3dzdm.1
title: New version of program for calculating differential and integral cross sections for quantum mechanical scattering problems from reactance or transition matrices

description: Title of program: DCS2 Catalogue Id: ACRL_v2_0 [AAJE] Nature of problem This is a new version of the program and adaptation by Brandt et al. The storage requirements for a given problem have been reduced so that larger problems involving more coupled channels and higher angular momenta can be handled and some convenient new options have been provided to simplify the input and choice of phase convention. In addition we corrected an error in the calculation of the opacity function and have added a calculation of the momentum-transfer cross section. Versions of this program held in the CPC repository in Mendeley Data ACRL_v1_0; DCS; 10.1016/0010-4655(73)90082-9 ACRL_v2_0; DCS2; 10.1016/0010-4655(80)90079-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7wzxnzr5p8.1
title: Computer generated weyl groups

description: Title of program: WEYL GROUP Catalogue Id: ACRA_v1_0 Nature of problem To generate the Weyl group of a complex simple lie algebra and store in a high speed memory. Versions of this program held in the CPC repository in Mendeley Data ACRA_v1_0; WEYL GROUP; 10.1016/0010-4655(72)90062-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/f7kw9pd5sr.1
title: FARM_2DRMP: A version of FARM for use with 2DRMP

description: Abstract To complete the 2DRMP package an asymptotic program, such as FARM, is needed. The original version of FARM is designed to construct the physical R-matrix, R, from surface amplitudes contained in the H-file. However, in 2DRMP, R has already been constructed for each scattering energy during propagation. Therefore, this modified version of FARM, known as FARM_2DRMP, has been developed solely for use with 2DRMP. Title of program: FARM_2DRMP Catalogue Id: ADAZ_v1_1 Nature of problem The program solves the scattering problem in the asymptotic region of R-matrix theory where exchange is negligible. Versions of this program held in the CPC repository in Mendeley Data ADAZ_v1_0; FARM; 10.1016/0010-4655(94)00178-5 ADAZ_v1_1; FARM_2DRMP; 10.1016/j.cpc.2009.07.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/t72zf4wd5x.1
title: HYDROLIB: a library for the evaluation of hydrodynamic interactions in colloidal suspensions

description: Abstract The library presented here allows the efficient calculation of friction and mobility matrices that describe the hydrodynamic interactions between identical spherical particles suspended in a liquid, assuming stick boundary conditions on the particle surfaces. It allows an arbitrary mixture of fixed particles, freely moving particles, and freely moving rigid clusters of particles. A special option is provided to calculate the velocities of the particles in a Stokesian dynamics simulation. The ... Title of program: HYDROLIB Catalogue Id: ADBK_v1_0 Nature of problem Friction and mobility matrices for systems of equal spherical particles in colloidal suspensions, assuming low-Reynolds-number flow. Versions of this program held in the CPC repository in Mendeley Data ADBK_v1_0; HYDROLIB; 10.1016/0010-4655(95)00029-F This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vg4dvnyxyc.1
title: Bessel functions Jv(x) and Yv(x) of real order and real argument

description: Title of program: BESSJY Catalogue Id: ACZP_v1_0 Nature of problem The BESSJY package calculates Bessel functions Jnu(x) and Ynu(x) of real order and real argument. These functions are used for the solution of potential problems in cylindrical coordinates. Versions of this program held in the CPC repository in Mendeley Data ACZP_v1_0; BESSJY; 10.1016/0010-4655(79)90030-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/42h5zm4t3j.1
title: SMATASY — a program for the model independent description of the Z resonance

description: Abstract SMATASY is an interface for the ZFITTER package and may be used for the model independent description of the Z resonance at LEP 1 and SLC. It allows the determination of the Z mass and width and its resonance shape parameters r and j for cross-sections and their asymmetries. The r describes the peak height and j the interference of the Z resonance with photon exchange in each scattering channel and for σ_T , σ_(FB), σ_(lr), σ_(pol)etc. separately. Alternatively, the helicity amplitudes... Title of program: SMATASY version 2.2 Catalogue Id: ADBG_v1_0 Nature of problem The program determines cross sections and asymmetries in the vicinity of the Z resonance taking into account radiative corrections up to O(alpha^2). This model independent determination is based on the S-matrix approach. Versions of this program held in the CPC repository in Mendeley Data ADBG_v1_0; SMATASY version 2.2; 10.1016/0010-4655(95)00016-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/6wbpc6t43d.1
title: Chebyshev expansion of the associated legendre polynomial PM L (x)

description: Title of program: PLMCHB Catalogue Id: ACZN_v1_0 Nature of problem Numerical evaluation of the associated Legendre polynomial PML(x). Versions of this program held in the CPC repository in Mendeley Data ACZN_v1_0; PLMCHB; 10.1016/0010-4655(79)90024-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8cjytn64r4.1
title: Computer simulation of extended defects in metals

description: Title of program: GRAINS Catalogue Id: ACQY_v1_0 Nature of problem The program is designed to determine the atomistic structure of extended defects in crystals with cubic structure, and their interactions with point defects. The extended defects which can be studied are grain boundaries, twin boundaries, free surfaces, cracks and dislocations. In addition, elementary aspects of grain boundary sliding can be studied. Versions of this program held in the CPC repository in Mendeley Data ACQY_v1_0; GRAINS; 10.1016/0010-4655(71)90023-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/dn5zvhctj9.1
title: Classical relative motion of 2 particles (EVAR edition 02)

description: Title of program: EVAR EDITION 02 Catalogue Id: ACQT_v2_0 [ACRB] Nature of problem This paper describes an updating of the package EVAR (CPC 2(1971)114). Versions of this program held in the CPC repository in Mendeley Data ACQT_v1_0; EVAR; 10.1016/0010-4655(71)90021-X ACQT_v2_0; EVAR EDITION 02; 10.1016/0010-4655(72)90068-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/hj44rbj6fj.1
title: Automatic generation of analytical matrix elements for electron-atom scattering

description: Abstract A code which can be used to automatically generate entire sets of analytical matrix elements of the instantaneous electrostatic interaction potential between the projectile electron and the target atom is described. The code can be used at present for both hydrogen and helium target atoms. In the case of hydrogen, the present code Vij generalizes and extends an earlier code of Jamison [1]; while in the case of helium, Hartree-Fock frozen-core wave-functions are used to represent the two-elect... Title of program: Vij Catalogue Id: ADAX_v1_0 Nature of problem Generation of individual or complete sets of analytical interaction matrix elements for use in electron-atom scattering codes. Versions of this program held in the CPC repository in Mendeley Data ADAX_v1_0; Vij; 10.1016/0010-4655(94)00163-V This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/tss3rwyynt.1
title: A Davidson program for finding a few selected extreme eigenpairs of a large, sparse, real, symmetric matrix

description: Abstract A program is presented for determining a few selected eigenvalues and their eigenvectors on either end of the spectrum of a large, real, symmetric matrix. Based on the Davidson method, which is extensively used in quantum chemistry/physics, the current implementation improves the power of the original algorithm by adopting several extensions. The matrix-vector multiplication routine that it requires is to be provided by the user. Different matrix formats and optimizations are thus feasible. E... Title of program: DVDSON Catalogue Id: ACPZ_v1_0 Nature of problem Finding a few extreme eigenpairs of a real, symmetric matrix is of great importance in scientific computations. Examples abound in structural engineering, quantum chemistry and electronic structure physics [1,2]. The matrices involved are usually too large to be efficiently solved using standard methods. Moreover, their large size often prohibits full storage forcing various sparse representations. Even sparse representations cannot always be stored in main memory [3]. Thus, an iterative method ... Versions of this program held in the CPC repository in Mendeley Data ACPZ_v1_0; DVDSON; 10.1016/0010-4655(94)90073-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/w25f3fm34z.1
title: A FORTRAN program for the CFPs of a boson system with F spin

description: Abstract A simple FORTRAN program called CFPBF calculates the fractional parentage coefficients (CFPs) of identical boson system with F spin. The program CFPBF is based on an algorithm which uses the generalized Wigner-Eckart theorem of semisimple compact Lie groups. It is not only convenient for the discussion of the role of F spin but also more efficient for the CFPs calculation in the proton-neutron interacting boson model. Title of program: CFPBF Catalogue Id: ADAH_v1_0 Nature of problem The wave functions of identical particle system possessing rotational invariance can be calculated through its fractional parentage coefficients (CFPs). Therefore the calculation of the CFPs is quite important in microphysics fields. In comparison with other presently available CFPs code, CFPBF calculates the CFPs with explicit seniority and F spin quantum numbers. It is more efficient when dealing with proton-neutron interacting boson model. Versions of this program held in the CPC repository in Mendeley Data ADAH_v1_0; CFPBF; 10.1016/0010-4655(94)00136-P This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/cmvspvbmfv.1
title: Computer generation of connected graphs

description: Title of program: GRAFFITI Catalogue Id: ACOA_v1_0 Nature of problem The most successful technique currently used in studying the behaviour of magnetic spin models (e.g. the Ising model) near their phase transitions is the series expansion method. Generation of the coefficients of these expansions requires the availability of a list of suitable graphs, the type of graph required depending on the quantity being expanded. The computer program described here generates the connected graphs used in a study of the Ising model with impurities. Graphs required for other ... Versions of this program held in the CPC repository in Mendeley Data ACOA_v1_0; GRAFFITI; 10.1016/0010-4655(74)90021-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/h5s5nhcbsx.1
title: A FORTRAN routine to estimate a function of two variables from its autocorrelation

description: Abstract We describe a simulated annealing routine that yields an estimate of a function of two variables from its autocorrelation. This is equivalent to retrieving the phase from the modulus in Fourier space. Title of program: ANNE Catalogue Id: ACPC_v1_0 Nature of problem Estimation of a function of two variables from its autocorrelation. Versions of this program held in the CPC repository in Mendeley Data ACPC_v1_0; ANNE; 10.1016/0010-4655(93)90156-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/j6dkzgwjvh.1
title: Monte Carlo program for polarised nucleon-nucleon collisions

description: Abstract We present a code for the QCD-based description of high-energy collisions between longitudinally polarized nucleons. This code is based on PYHTIA, a code for the description of unpolarized nucleon-nucleon collisions. We implemented the polarized cross sections and introduced polarized distribution functions. Polarized proton-proton collisions will be studied at RHIC (BNL). The implementation of transverse polarization requires fundamental changes in the structure of the code and was not yet d... Title of program: SPHINX - HEP MONTE CARLO Catalogue Id: ADBF_v1_0 Nature of problem This program can be used to simulate polarized nucleon-nucleon collisions at high energies. Spins of colliding particles are taken into account. The program allows to calculate cross sections for various processes. Versions of this program held in the CPC repository in Mendeley Data ADBF_v1_0; SPHINX - HEP MONTE CARLO; 10.1016/0010-4655(95)00014-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/p4kxnh6k2r.1
title: Electron scattering by closed or open shell diatomic molecules

description: Title of program: ELECTRON MOLECULE SCATTERING Catalogue Id: ACZS_v1_0 Nature of problem An extension of the existing low-energy electron diatomic molecule scattering program to open-shell molecular targets is presented. In this version, the orthogonalisation between bound and continuum orbitals is introduced. The K matrix elements and the eigen-phases for rotational excitation are evaluated. The final continuum wave function is also calculated and stored on file. Versions of this program held in the CPC repository in Mendeley Data ACZS_v1_0; ELECTRON MOLECULE SCATTERING; 10.1016/0010-4655(80)90007-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/t6dm3w293r.1
title: DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules

description: Abstract The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi ... Title of program: DIPOLE3 Catalogue Id: ADAN_v2_0 [ADTF] Nature of problem DIPOLE3 calculates dipole transition intensities between previously calculated wavefunction for both rotational and ro-vibrational transitions. Versions of this program held in the CPC repository in Mendeley Data adan_v1_0; DIPOLE3; 10.1016/0010-4655(94)00139-S adan_v2_0; DIPOLE3; 10.1016/j.cpc.2003.10.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xpd3cr89gf.1
title: LIE, a PC program for Lie analysis of differential equations

description: Abstract LIE is a self-contained PC program for the Lie analysis of ordinary or partial differential equations, either a single equation or a simultaneous set. It generates the Lie determining equations, solves them automatically, splits the solution into Lie vectors and calculates the commutators of the vectors. These steps are deterministic except for solving the Lie equations; this is done by a heuristic procedure. As there must be some cases where a heuristic procedure fails, provision is made for... Title of program: LIE version 4.1 Catalogue Id: ACPB_v1_0 Nature of problem Differential equations are onmipresent in most departments of science. Explicit exact solutions are of great value when they exist and Lie analysis is the only systematic method of finding them. The procedure is well-known [1-5] but involves a large amount of symbolic calculation that is better done by computer. Versions of this program held in the CPC repository in Mendeley Data ACPB_v1_0; LIE version 4.1; 10.1016/0010-4655(93)90007-Y ACPB_v2_0; LIE version 4.5; 10.1016/0010-4655(96)00069-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/6t2wsw82bv.1
title: A parallel code for the numerical simulation of flux tubes in superconductors and cosmic strings

description: Abstract We present two programs written in CM Fortran that simulate the dynamical interactions of flux-tubes in superconductors and cosmic strings. One program simulates parallel line-vortices (a 2-dimensional problem) while the other simulates the full 3-dimensional problem. Both programs have been written to take advantage of the parallel architecture and data motion features of the Connection Machine. Title of program: vxmkgo3D Catalogue Id: ACPE_v1_0 Nature of problem Vortices appear in a wide variety of physical phenomena. Vortices in the Ginzburg-Landau model (phenomenological theory of superconductivity) and in Grand Unified Theories of elementary particle interactions (in which case they are called cosmic strings) share a common theoretical background. Understanding the full 3-dimensional dynamics is important and may have implications in the formation of large scale structure in the universe. Versions of this program held in the CPC repository in Mendeley Data acpe_v1_0; vxmkgo3D; 10.1016/0010-4655(93)90150-B This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/btssyf8zn4.1
title: A numerical evaluator for the generalized hypergeometric series

description: Abstract The generalized hypergeometric series is numerically evaluated using extended precision subroutines. Cases involving large, complex arguments are shown to be accurate up to 12 significant figures. Title of program: PFQ Catalogue Id: ACPA_v1_0 Nature of problem The generalized hypergeometric series is the solution of many equations occuring in various scientific and engineering disciplines. A couple of examples are: the radial part of the wavefunction of the hydrogen atom, for bound and continuum states both non-relativistic and relativistic, and the radial and angular parts of the solution to the biconical antenna. Versions of this program held in the CPC repository in Mendeley Data ACPA_v1_0; PFQ; 10.1016/0010-4655(93)90008-Z This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/dkgvp72nxw.1
title: RANLUX: A Fortran implementation of the high-quality pseudorandom number generator of Lüscher

description: Abstract Following some remarks on the quality of pseudorandom number generators commonly used in Monte Carlo calculations in computational physics, we offer a portable Fortran 77 implementation of a high-quality generator called RANLUX (for LUXury RANdom numbers), using the algorithm of Martin Lüscher described in an accompanying article. The implementation allows the user to select different quality or luxury levels, where higher quality requires somewhat longer computing time for the generation. Th... Title of program: RANLUX Catalogue Id: ACPR_v1_0 Nature of problem Any Monte Carlo or other calculation requiring a uniform pseudorandom number generator. CORRECTION SUMMARY: Vol:Year:Page 97:1996:357 "000ACORRECTION 16/04/96" "RANLUX: a Fortran implementation of the high-quality pseudorandom number generator of Luscher. (C.P.C. 79(1994)111)." F. James Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACPR_v1_0; RANLUX; 10.1016/0010-4655(94)90233-X ACPR_v2_0; RANLUXI; 10.1016/S0010-4655(97)00002-7 ACPR_v3_0; RANLUXASM; 10.1016/S0010-4655(97)00017-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/nxdt5v7dzs.1
title: Diagrammatic many-body perturbation expansion for atoms and molecules: II. Second-order and third-order ladder energies

description: Title of program: MBPT LADDER DIAGRAMS Catalogue Id: ACXG_v1_0 Nature of problem The determination of perturbative solutions to the non-relativistic Schrodinger equation for the electronic structure of atomic and molecular systems is considered within the Born-Oppenheimer approximation. Versions of this program held in the CPC repository in Mendeley Data ACXG_v1_0; MBPT LADDER DIAGRAMS; 10.1016/0010-4655(78)90051-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/sndgtgwhrr.1
title: Foam: Multi-dimensional general purpose Monte Carlo generator with self-adapting simplical grid

description: Abstract A new general purpose Monte Carlo event generator with self-adapting grid consisting of simplices is described. In the process of initialization, the simplex-shaped cells divide into daughter subcells in such a way that: (a) cell density is biggest in areas where integrand is peaked, (b) cells elongate themselves along hyperspaces where integrand is enhanced/singular. The grid is anisotropic, i.e. memory of the axes directions of the primary reference frame is lost. In particular, the algorit... Title of program: Foam, version 1.01 Catalogue Id: ADMC_v1_0.tar Nature of problem Monte Carlo (MC) simulation or generation of unweighted (weight equal one) events, is a standard exercise in the particle physics, and in many other areas of the research. It is often necessary to generate MC events according to a probability density with strong peaks (singularities) spanned along complicated hyperspaces of not a very well known shape. It is highly desirable to have in the program library a general-purpose numerical tool (program) with a MC generation algorithm featuring built-i ... Versions of this program held in the CPC repository in Mendeley Data admc_v1_0.tar; Foam, version 1.01; 10.1016/S0010-4655(00)00047-3 admc_v2_0.tar; FoamF77, version 2.05; 10.1016/S0010-4655(02)00755-5 admc_v3_0.tar; Foam++, version 2.05; 10.1016/S0010-4655(02)00755-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)