cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/mr5dz8wx96.1
title: Calculation of elastic diffuse leed intensities from disordered adsorbates

description: Abstract Title of program: DLEED Catalogue number: AALY Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland (see application form in this issue) Computer: CRAY-1S; Installation: University of London Computer Centre Operating system: COS (Cray Operating System) Programming language used: FORTRAN 77 High speed storage required: variable, but about 160 Kwords No. of bits per word: 64 No. of lines in the combined program and test deck: 2607 Title of program: DLEED Catalogue Id: AALY_v1_0 Nature of problem To calculate the diffuse intensity distribution produced by low-energy electrons elastically scattered from an adsorbate randomly adsorbed on locally identical sites on an otherwise clean crystal surface, and (optionally) to derive from this a Y-function characteristic of the local bonding geometry of the adsorbate. Versions of this program held in the CPC repository in Mendeley Data AALY_v1_0; DLEED; 10.1016/0010-4655(86)90008-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/p38rjngsb2.1
title: Computation of group tables for the symmetric groups

description: Title of program: SYMGRPTB Catalogue Id: AAMC_v1_0 Nature of problem To find explicitly the generators (permutations), and group multiplication tables for the symmetric groups. Versions of this program held in the CPC repository in Mendeley Data aamc_v1_0; SYMGRPTB; 10.1016/0010-4655(81)90131-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/26p6yy3nbg.1
title: Triatom, select and rotlev — For the calculation of the ro-vibrational levels of triatomic molecules

description: Title of program: TRIATOM Catalogue Id: AALO_v1_0 Nature of problem TRIATOM calculates the bound ro-vibrational levels of a triatomic system using the generalised body-fixed coordinates developed by Sutcliffe and Tennyson. Versions of this program held in the CPC repository in Mendeley Data AALO_v1_0; TRIATOM; 10.1016/0010-4655(86)90042-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/csz972zsxh.1
title: Computation of group tables for the symmetric groups

description: Title of program: NGHBTRNS Catalogue Id: AAMD_v1_0 Nature of problem To find the set of neighbouring transpositions which is equivalent to each permutation of any symmetric group. Versions of this program held in the CPC repository in Mendeley Data aamd_v1_0; NGHBTRNS; 10.1016/0010-4655(81)90131-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/gdpfxffpks.1
title: Murnaghan's rule and the irreducible characters of the symmetric group

description: Title of program: CHAR Catalogue Id: AAMK_v1_0 Nature of problem Calculation of the irreducible characters of the symmetric groups. Versions of this program held in the CPC repository in Mendeley Data AAMK_v1_0; CHAR; 10.1016/0010-4655(84)90019-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/kk4hnkwhvx.1
title: Monte Carlo simulation of SU(2) lattice gauge theory

description: Title of program: SU2LGT Catalogue Id: AAQY_v1_0 Nature of problem The program calculates the average action per plaquette for SU(2) lattice gauge theory. Gauge theories on a lattice were originally proposed by Wilson and Polyakov. This paper is largely based on the method adopted by Creutz for the Monte Carlo study of SU(2) gauge theory. Versions of this program held in the CPC repository in Mendeley Data AAQY_v1_0; SU2LGT; 10.1016/0010-4655(81)90086-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/m6hg7ktp8r.1
title: A system to generate fortran programs for calculating configuration traces of angular momentum coupled product operators

description: Title of program: CONTRACTION-COMPILER Catalogue Id: AAOP_v1_0 Nature of problem Three steps are usually involved in setting up a problem for numerical solution, 1) deriving algebraic expressions, 2) programming the equations, and 3) debugging the codes. Often step 1 requires repeated applications of fundamental rules, such as commutation and angular momentum recoupling in spectroscopy studies. While an individual may be able to recognize short cuts to speed up a derivation, by sheer speed and accuracy a computer programmed to manipulate the basic rules can prove to be the m ... Versions of this program held in the CPC repository in Mendeley Data AAOP_v1_0; CONTRACTION-COMPILER; 10.1016/0010-4655(82)90061-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/b3ftjyxngb.1
title: Calculation of differential scattering cross-sections for classical binary elastic collisions

description: Title of program: SCATXS Catalogue Id: AANX_v1_0 Nature of problem To calculate the differential scattering cross-section and impact parameter for a classical two-body collision process involving atoms and ions, for some commonly-used interaction potentials. Versions of this program held in the CPC repository in Mendeley Data AANX_v1_0; SCATXS; 10.1016/0010-4655(83)90042-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/kzr4hgxv33.1
title: Computation of Fourier transform of a general two-centre STO charge distribution

description: Title of program: FRTRF Catalogue Id: AANO_v1_0 Nature of problem The computation of the charge transfer amplitude at energies greater than a few keV's requires the computation of two-centre integrals of the form of Fourier transforms. Similar integrals arise in the Bethe theory of the scattering of charged unstructured particles by molecules and in the computation of the coherent and incoherent intensities of X- rays scattered by molecules. This program provides a means of computing these integrals for an arbitrary Slater Type Orbital (STO) basis. Versions of this program held in the CPC repository in Mendeley Data AANO_v1_0; FRTRF; 10.1016/0010-4655(81)90178-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/v4dcf4sf8z.1
title: Construction of symmetric group representation matrices and states

description: Title of program: SYMSTATS Catalogue Id: AAME_v1_0 Nature of problem To find explicitly basis states and basis state operators for the symmetric groups, in a form applicable to any symmetric group and most useful for applications. Versions of this program held in the CPC repository in Mendeley Data aame_v1_0; SYMSTATS; 10.1016/0010-4655(81)90132-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/x98fsssxyf.1
title: Simulation of powder EPR spectra with axial symmetry

description: Title of program: SIMULAPO Catalogue Id: AAOF_v1_0 Nature of problem The determination of the spin Hamiltonian parameters from powder spectra often requires a full simulation of the spectrum, especially when the zero-field parameters are of the same order as the Zeeman term. This program calculates the first derivative of the EPR absorption spectrum of powder samples using the following approximations: i) the paramagnetic species is randomly distributed in space; ii) the linewidth is isotropic and is the same for all transitions. Versions of this program held in the CPC repository in Mendeley Data AAOF_v1_0; SIMULAPO; 10.1016/0010-4655(82)90063-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/867h6shnnd.1
title: Number of representations and maximum dimensions for S(N)

description: Title of program: SYMBNDS Catalogue Id: AAMI_v1_0 Nature of problem To find the number of representations of each symmetric group, and a bound on the maximum dimension of the representations for each symmetric group. Versions of this program held in the CPC repository in Mendeley Data AAMI_v1_0; SYMBNDS; 10.1016/0010-4655(82)90007-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/g8nhgb25wt.1
title: A Fortran system to maintain a program library 2. Retrieval of program decks from the library files

description: Title of program: CREC Catalogue Id: AANI_v1_0 Nature of problem Program RETRIEVE retrieves decks, specified by their catalogue numbers from master library files which are copies of the files described in paper 1. The files may be serial or direct access. The output medium can be cards or listings. Only one person is supplied in one run. Programs CPSN, CPIN, CREC are auxiliary programs, described in appendices 1 and 2, for file manipulation. Versions of this program held in the CPC repository in Mendeley Data aani_v1_0; CREC; 10.1016/0010-4655(81)90080-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ntkbhv4564.1
title: A Fortran system to maintain a program library 2. Retrieval of program decks from the library files

description: Title of program: CPIN Catalogue Id: AANH_v1_0 Nature of problem Program RETRIEVE retrieves decks, specified by their catalogue numbers from master library files which are copies of the files described in paper 1. The files may be serial or direct access. The output medium can be cards or listings. Only one person is supplied in one run. Programs CPSN, CPIN, CREC are auxiliary programs, described in appendices 1 and 2, for file manipulation. Versions of this program held in the CPC repository in Mendeley Data aanh_v1_0; CPIN; 10.1016/0010-4655(81)90080-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/r7v8vhznwd.1
title: ABEL: Stable, high accuracy program for the inversion of Abel's integral equation

description: Title of program: ABEL Catalogue Id: AAOK_v1_0 Nature of problem Abel's integral equation occurs in many fields of research. In particular, in flame and plasma diagnostics it relates the emission coefficient distribution function of optically thin cylindrically symmetric extended radiation source to the line-of-sight radiance measured in the laboratory. Thus, in order to obtain the physical information, which is the emission coefficient distribution function, one has to Abel-invert the measured radiance data. Versions of this program held in the CPC repository in Mendeley Data AAOK_v1_0; ABEL; 10.1016/0010-4655(82)90102-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8m539vxbwx.1
title: A program for the calculation of x-ray reflection intensities

description: Abstract Title of program: FIREFLY II Catalogue number: AAQB Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland (see application form in this issue) Computer: ICL 4–70;Installation: U.K.A.E.A., Risley, U.K. Operating system: 7J Programming language used: FORTRAN IV High speed storage required: 138K bytes. No. of bits in a byte: 8 Is the program overlaid? No No. of magnetic tapes required: 1 What other peripherals are used? Card-reader, line-printer No. of cards in ... Title of program: FIREFLY II Catalogue Id: AAQB_v1_0 Nature of problem The program, FIREFLY II, calculates the intensities of X-ray reflections with special reference to the powder method. The program is very flexible and allows the intensity of reflections with given Miller indices to be calculated if the unit cell and its contents are specified together with the equipment used and, if necessary, temperature and absorption factors. Provision is made for the comparison of observed and calculated data. Versions of this program held in the CPC repository in Mendeley Data AAQB_v1_0; FIREFLY II; 10.1016/0010-4655(73)90061-1 AAQB_v2_0; FIREFLY IV; 10.1016/0010-4655(75)90089-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/hvyyczdh2s.1
title: Computation of outer products of Schur functions

description: Title of program: SCHUR Catalogue Id: AAMJ_v1_0 Nature of problem To express the (outer) product of an arbitrary number of Schur functions as a linear combination of Schur functions. Versions of this program held in the CPC repository in Mendeley Data AAMJ_v1_0; SCHUR; 10.1016/0010-4655(82)90053-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/spbh233nvw.1
title: Shell model calculations of point defect formation energies in cubic ionic crystals

description: Title of program: POINT DEFECTS IN CRYSTALS Catalogue Id: AAOL_v1_0 Versions of this program held in the CPC repository in Mendeley Data AAOL_v1_0; POINT DEFECTS IN CRYSTALS; 10.1016/0010-4655(82)90064-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/t924w3dw9s.1
title: Coulomb functions (negative energies)

description: Title of program: COUL Catalogue Id: AANB_v1_0 Nature of problem The routine COUL calculates the exponentially decaying Whittaker functions V_L(c, x) and their radial derivatives, where c = square root (-k^2)/Z and x = Zr, for real negative energy k^2 and for all (c, x). It is well suited for all programs which require matching to asymptotic Coulomb wave functions in atomic physics. Versions of this program held in the CPC repository in Mendeley Data AANB_v1_0; COUL; 10.1016/0010-4655(80)90022-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/48cg7gf5sy.1
title: Construction of symmetric group representation matrices and states

description: Title of program: SYMRPMAT Catalogue Id: AAMF_v1_0 Nature of problem To find the explicit representation matrices for every permutation, for every representation, for any symmetric group. Versions of this program held in the CPC repository in Mendeley Data aamf_v1_0; SYMRPMAT; 10.1016/0010-4655(81)90132-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8pxrm4tndy.1
title: A Fortran system to maintain a program library 2. Retrieval of program decks from the library files

description: Title of program: RETRIEVE Catalogue Id: AANF_v1_0 Nature of problem Program RETRIEVE retrieves decks, specified by their catalogue numbers from master library files which are copies of the files described in paper 1. The files may be serial or direct access. The output medium can be cards or listings. Only one person is supplied in one run. Programs CPSN, CPIN, CREC are auxiliary programs, described in appendices 1 and 2, for file manipulation. ADAPTATION SUMMARY: Vol:Year:Page 38:1985:115 "0001 ADAPT FOR FREE FORMAT DATA" "A Fortran system to maintain a ... Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data aanf_v1_0; RETRIEVE; 10.1016/0010-4655(81)90080-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/59ft9cfnhw.1
title: Computer simulation package for liquids and solids with polar interactions I. McMOLDYN/H2O: Aqueous systems

description: Title of program: MCMOLDYN/H2O Catalogue Id: AALR_v1_0 Nature of problem Study of static and dynamical properties in aqueous systems. Versions of this program held in the CPC repository in Mendeley Data AALR_v1_0; MCMOLDYN/H2O; 10.1016/0010-4655(86)90043-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/ftp63ngpb2.1
title: Construction of symmetric group representation matrices and states

description: Title of program: ORTHNRM Catalogue Id: AAMG_v1_0 Nature of problem To check that the states produced by SYMSTATS form an orthonormal set. Versions of this program held in the CPC repository in Mendeley Data aamg_v1_0; ORTHNRM; 10.1016/0010-4655(81)90132-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/tf8bd24v68.1
title: A program for the calculation of X-ray reflection intensities, Part 2

description: Title of program: FIREFLY IV Catalogue Id: AAQB_v2_0 [AAQC] Nature of problem The program, FIREFLY IV, an extension of FIREFLY II,calculates the intensities of X-ray reflections with especial reference to the powder method. The program is very flexible and allows the intensity of reflections with given Miller indices to be calculated if the unit cell and its contents are specified together with the equipment used and, if necessary, temperature and absorption factors. Provision is made for the comparsion of observed and calculated data. The most significant differences fro ... Versions of this program held in the CPC repository in Mendeley Data AAQB_v1_0; FIREFLY II; 10.1016/0010-4655(73)90061-1 AAQB_v2_0; FIREFLY IV; 10.1016/0010-4655(75)90089-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/yhsjy52myf.1
title: A program to calculate internal conversion coefficients including higher-order corrections for all atomic shells

description: Title of program: INTERNAL CONVERSION COEFFICIENTS Catalogue Id: AAMB_v1_0 Nature of problem The internal conversion coefficients (ICC) including higher-order corrections are calculated for all atomic shells by solving the Dirac equation numerically for a given atomic potential. Versions of this program held in the CPC repository in Mendeley Data AAMB_v1_0; INTERNAL CONVERSION COEFFICIENTS; 10.1016/0010-4655(79)90009-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/33ym7xhy9v.1
title: Triatom, select and rotlev — For the calculation of the ro-vibrational levels of triatomic molecules

description: Title of program: ROTLEV Catalogue Id: AALQ_v1_0 Nature of problem ROTLEV performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system, especially those with large total angular momentum, using the generalised body- fixed coordinates developed by Sutcliffe and Tennyson. Versions of this program held in the CPC repository in Mendeley Data AALQ_v1_0; ROTLEV; 10.1016/0010-4655(86)90042-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/mpmzht9g9m.1
title: Single-phonon X-ray scattering

description: Abstract Title of program: SPHZB86 Catalogue number: AALZ Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland (see application form in this issue) Computer: Honeywell 66/80; Installation: University of Aberdeen Operating system: GCOS8 Programming language used: FORTRAN 77 High speed storage required: 37 Kwords, plus eigendata file No. of bits in a word: 36 Peripheral used: lineprinter No. of lines in combined program and test deck: 1710 Title of program: SPHZB86 Catalogue Id: AALZ_v1_0 Nature of problem Determination of single-phonon diffuse X-ray scattering in lines, areas or volumes of reciprocal space at any temperature, using eigendata given by a lattice dynamical model. Evaluation of contribution to one- phononscattering from ionic deformations, modelled by a shell model. Versions of this program held in the CPC repository in Mendeley Data AALZ_v1_0; SPHZB86; 10.1016/0010-4655(86)90009-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/n625t4gch6.1
title: Spline interpolation and smoothing of data

description: Title of program: SPLINESMOOTH Catalogue Id: AAQO_v1_0 Nature of problem In many branches of physics, a recurrent problem is that of smoothing a set of experimental data, measured at a sequence of values of some independent variable. This is done as a first step towards interpolating, integrating, differentiating, or otherwise transforming the function represented by the data. Sometimes a suitable family of theoretically motivated functions can be used to fit the data; in other more general cases, it is convenient to use functions which have a general character. We p ... Versions of this program held in the CPC repository in Mendeley Data AAQO_v1_0; SPLINESMOOTH; 10.1016/0010-4655(81)90004-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8m6bsx9z5n.1
title: A Monte Carlo program to simulate the penetration and energy loss of keV electrons through matter

description: Title of program: MCSDA Catalogue Id: AALC_v1_0 Nature of problem The program does Monte Carlo simulation of kilovolt electron transport in thin films. It uses the continuous slowing down approximation (CSDA) suitably corrected to include energy straggling. Elastic and inelastic cross sections in the Born approximation, allowing analytical random sampling, are derived from a simple parameterization of the self-consistent atomic density. Versions of this program held in the CPC repository in Mendeley Data AALC_v1_0; MCSDA; 10.1016/0010-4655(86)90234-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/8x58wxkxxz.1
title: An integral equation program to calculate radial wave functions and scattering phase shifts of short-range local interactions

description: Title of program: SCHRODINTEQN Catalogue Id: AAIE_v1_0 Nature of problem Determination of radial wave functions and scattering phase shifts of short-range local interactions for any value of the orbital angular momentum l(=0,1,2,3,.....) over any (user) specified range of positive energies. Versions of this program held in the CPC repository in Mendeley Data AAIE_v1_0; SCHRODINTEQN; 10.1016/0010-4655(79)90099-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/g2j57d55z8.1
title: Grenade - A coarse-mesh reactor physics program to solve the static diffusion equation for neutrons

description: Title of program: GRENADE Catalogue Id: AALJ_v1_0 Nature of problem The program is designed to solve the static multigroup diffusion equation for neutrons in multidimensional problems, assuming Cartesian geometry. The program yields flux- and power distributions and the effective neutron multiplication factor (keff). Versions of this program held in the CPC repository in Mendeley Data AALJ_v1_0; GRENADE; 10.1016/0010-4655(86)90037-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/bx6kp67dzy.1
title: Scalar DC electrical conductivity of partially ionized gases

description: Title of program: SIGDCS Catalogue Id: AALE_v1_0 Nature of problem Calculation of the electrical conductivity of a magnetic field-free plasma, as a function of electron density and temperature and of the gas density, taking into account both electron-neutral and Coulomb collisions. This is necessary when dealing with plasmas of medium ionization degree, when neither type of collisional process may be neglected. Versions of this program held in the CPC repository in Mendeley Data AALE_v1_0; SIGDCS; 10.1016/0010-4655(86)90236-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)