cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/drw8pf9d2g.1
title: Axodraw

description: Abstract Axodraw is a set of drawing primitives for use in LAT_E X. These can be used for the drawing of Feynman diagrams, flow charts and simple graphics. Because it uses postscript for its drawing commands it works only in combination with the dvips of Radical Eye Software which is presently the most popular dvips program. More will be added in the future. It allows whole articles including their pictures to be contained in a single file, thereby making it easier to exchange the article file by e-ma... Title of program: axodraw Catalogue Id: ACVJ_v1_0 Nature of problem Drawing Feynman diagrams, simple graphs and flow charts within a LaTeX file, thereby keeping a whole article in a single file. Versions of this program held in the CPC repository in Mendeley Data ACVJ_v1_0; axodraw; 10.1016/0010-4655(94)90034-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/hdyvztkfhv.1
title: A code to evaluate prolate and oblate spheroidal harmonics

description: Abstract We present a code to evaluate prolate (P^m _n (x), Q^m _n(x); n ≥ m, x &gt; 1) and oblate (P^m _n (ix), Q^m _n(ix); n ≥ m, x &gt; 0) spheroidal harmonics, that is, spherical harmonics (n and m integers) for real arguments larger than one and for purely imaginary arguments. We start from the known values (in closed form) of P^m _(m+1)and P^m ... Title of program: DPROH, DOBLH Catalogue Id: ADHD_v1_0 Nature of problem We include two codes in order to evaluate: Prolate spheroidal harmonics (subroutine DPROH) Oblate spheroidal harmonics (subroutine DOBLH) The two codes evaluate spheroidal harmonics of the first and second kinds for a given order m, from the lowest (positive) degree (n = m) to a maximum degree n = m + NMAX in the same run. The algorithms find their application in problems with prolate and oblate spheroidal geometries respectively. We show as an example the application of the ... Versions of this program held in the CPC repository in Mendeley Data ADHD_v1_0; DPROH, DOBLH; 10.1016/S0010-4655(97)00126-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/w57znk4cmf.1
title: Analytic first Born atomic scattering: A computer algebra solution using Maple V

description: Abstract Scattering amplitudes in the first Born approximation for electron-hydrogenic ion scattering are readily solved analytically for target's undergoing near ground state transitions. However, analytic solutions involving transitions to higher energy states are not so easily performed. We present a computer algebra solution and a Maple V Release 4 software package for analytically solving the first Born approximation to the electron-hydrogenic atom scattering problem. Given initial and final stat... Title of program: BORN Catalogue Id: ADJW_v1_0 Nature of problem Computation of analytic expressions in atomic scattering for scattering amplitudes, differential cross-sections and total cross-sections for electron scattering from hydrogenic ions in the first Born approximation [2,3]. Versions of this program held in the CPC repository in Mendeley Data ADJW_v1_0; BORN; 10.1016/S0010-4655(98)00185-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.26302/sshade/experiment_mc_20141201_001
title: Co K edge XAS transmission and XAS fluorescence of organic and inorganic Co(II) and Co(III) reference compounds for the study of Co in bacteria

description: Varying the Co environment and adapting the observation mode as a function of the Co content
DOI: 10.17632/r474k7d5th.1
title: Functions on tableaux and frames of the symmetric group

description: Title of program: SYMFUNC Catalogue Id: ACXW_v1_0 Nature of problem To compute data needed for SYMCGM, catalogue number ACXV, specifically, the row and column lengths and the dimensions of the frames, the orthogonal matrices and sign functions. Versions of this program held in the CPC repository in Mendeley Data ACXW_v1_0; SYMFUNC; 10.1016/0010-4655(78)90088-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vt4rsf7rv5.1
title: Lattice dynamics of group IV semiconductors using an adiabatic bond charge model

description: Title of program: ADIABATIC BOND CHARGE MODEL Catalogue Id: ACUD_v1_0 Nature of problem Determination of phonon frequencies and phonon eigenvectors for semiconductors of diamond structure. Versions of this program held in the CPC repository in Mendeley Data ACUD_v1_0; ADIABATIC BOND CHARGE MODEL; 10.1016/0010-4655(79)90027-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/y6kjzc2t46.1
title: Simulation of collisionally excited atomic states

description: Abstract A Mathematica application for the production of QuickTime movies and GIF animations (angle to time conversion) to represent collisionally excited target states is presented. These states are described by scattering amplitudes (input) for the excitation of individual magnetic sublevels as a function of the projectile scattering angle or the ejected electron angle in ionization processes. Examples for electron-impact excitation and ionization processes are presented, but the program can also be... Title of program: CHARGE_CLOUD_MOVIES Catalogue Id: ADKU_v1_0 Nature of problem A general Mathematica application is presented that allows for the production of individual frames as well as movies (angle to time conversion) to visualize the charge cloud distribution of collisionally excited states [1-3]. Versions of this program held in the CPC repository in Mendeley Data ADKU_v1_0; CHARGE_CLOUD_MOVIES; 10.1016/S0010-4655(99)00427-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/c3mmbg98hy.1
title: Calculation of wave-functions and collision matrix elements for one-electron diatomic molecules

description: Title of program: MEDOC Catalogue Id: ACXY_v1_0 Nature of problem Determination of the norm of the wave-functions and of radial and rotational coupling matrix elements between the states of one electron diatomic molecules. The wave-functions are given by the program GRAVE. CORRECTION SUMMARY: Vol:Year:Page 20:1980:462 "000A CORRECTION 22/08/80" "Calculation of wave-functions and collision matrix elements for one- electron diatomic molecules. (C.P.C. 14(1978)121)." A. Salin Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data acxy_v1_0; MEDOC; 10.1016/0010-4655(78)90055-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/gh22fpn5h2.1
title: The QB program: Analysing resonances using R-matrix theory

description: Abstract A procedure for analysing resonances in atomic and molecular collision theory is programmed, which exploits the analytic properties of R-matrix theory to obtain the energy derivative of the reactance (K) matrix. This procedure is based on the QB method (J. Phys. B 29 (1996) 4529) which defines matrices Q and B in terms of asymptotic solutions, the R-matrix and energy derivatives, such that dK/dE = B^(-1)Q, from which eigenphase gradients of the K matrix can be obtained. Resonance positions ... Title of program: QB Catalogue Id: ADJC_v1_0 Nature of problem A procedure for analysing resonances in atomic and molecular collision theory is programmed, which exploits the analytic properties of R-matrix theory to obtain the energy derivative of the reactance (K) matrix and hence the eigenphase sum derivative. Searching for maxima in this gives positions, widths and identifications for all resonances in a given energy range. Versions of this program held in the CPC repository in Mendeley Data ADJC_v1_0; QB; 10.1016/S0010-4655(98)00059-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/h5j4npxf3r.1
title: Fourier analysis of EXAFS data, a self-contained fortran program-package

description: Title of program: EXAFS 1,2,3,4,5 Catalogue Id: ACUF_v1_0 Nature of problem The extended X-ray absorption fine structure (EXAFS), consists of the modulation of the absorption X-ray coefficient in the vicinity of the absorption edge that characterizes the elements in the material. Such modulation, called fine structure, is present because photoelectrons released from the X-ray absorbing atoms backscatter coherently from the neighbouring atoms. Structural information obtainable by Fourier transform of the EXAFS function consists of bond distances, a measure of disorder in ... Versions of this program held in the CPC repository in Mendeley Data ACUF_v1_0; EXAFS 1,2,3,4,5; 10.1016/0010-4655(80)90078-8 ACUF_v2_0; EXAFS 11,21,31,41,51,61; 10.1016/0010-4655(88)90158-0 ACUF_v3_0; EXAFS (13,23,33,43,53,63); 10.1016/0010-4655(90)90083-D This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/n3mc96n9zh.1
title: Computing the atomic rearrangement pathways for pure electron nuclides capture by a five-shell model

description: Abstract We present a program to compute the different pathways of atomic rearrangement which follow the capture of one electron by the nucleus, as well as their probabilities. We consider a KL1L2L3M five-shell model although the structure of the program is essentially the same for other five-shell models like the KLMND model. Title of program: PATHS5 Catalogue Id: ADKB_v1_0 Nature of problem The computation of the liquid scintillation counting efficiency for electron capture nuclides requires the determination of the atomic pathways that follows the capture of one electron by the nucleus (see [1]). A KLM three-shell model involves only 22 pathways which can be easily computed by hand. However, the complexity of determining the rearrangement pathways highly increases when more shells are considered in the model. We propose an algorithm to compute these pathways for a five-shell model ... Versions of this program held in the CPC repository in Mendeley Data ADKB_v1_0; PATHS5; 10.1016/S0010-4655(99)00189-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/r68bvdmbkw.1
title: Generation of the Clebsch-Gordan coefficients for Sn

description: Title of program: SYMCGM Catalogue Id: ACXV_v1_0 Nature of problem To find the decomposition of the tensor product of two irreducible representations of the symmetric group Sn (for any n) into a direct sum of irreducible representations, and to compute the matrices for the similarity transformations. Versions of this program held in the CPC repository in Mendeley Data acxv_v1_0; SYMCGM; 10.1016/0010-4655(78)90087-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/sfcw8f26jb.1
title: A Fokker-Planck code for the numerical solution of the plasma heating and the current drive problems with synergetic effects

description: Abstract A code developed to solve the quasilinear 2-D Fokker-Planck equation and previously applied to study the synergetic effect of lower hybrid current drive (LHCD) with electron cyclotron (EC) heating [Comput. Phys. Commun. 55 (1989) 253] is generalized to solve the current drive problem involving the synergetic effect of fast waves with electron cyclotron waves or of fast waves (FW) with lower hybrid waves. The code is relativistic and is no longer than about 170 FORTRAN lines. The input data fo... Title of program: SOLV2DFP Catalogue Id: ACPK_v1_0 Nature of problem A code is presented that solves numerically the linearized relativistic 2-D Fokker-Planck equation for the problem of plasma heating or current drive using lower hybrid waves, fast waves, electron cyclotron waves, as well as the synergetic effects of these waves. The code uses the IMSL finite element library PDE-PROTRAN, or its new version PDE2D. Very good precision for the solution of the distribution function can be obtained for high relativistic velocities, which allows the hot population to ... Versions of this program held in the CPC repository in Mendeley Data ACPK_v1_0; SOLV2DFP; 10.1016/0010-4655(93)90155-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/9wtdrz3pn2.1
title: SUBMMW: A theoretical model to predict CW sub-millimeter wave laser performance

description: Title of program: SUBMMW Catalogue Id: ACYC_v1_0 Nature of problem SUBMMW assumes that the energy levels of the lasing molecule are those of a symmetric top. The molecule is pumped by an intense laser source, for example, the P(20) line of carbon dioxide, from a rotational sub- level of one vibrational level to a higher vibrational level and then decays to a lower rotational level within the higher vibrational level emitting sub-millimeter wave radiation. Given the parameters of the pump radiation, the constants associated with the lasing molecule, for example ... Versions of this program held in the CPC repository in Mendeley Data ACYC_v1_0; SUBMMW; 10.1016/0010-4655(78)90083-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/fyzhnbxybt.1
title: Evaluation of toroidal harmonics

description: Abstract Three algorithms to evaluate toroidal harmonics, i.e., Legendre functions of integral order and half-odd degree of the first and second kinds for real arguments larger than one, are presented. The first algorithm (DTORH1) allows the evaluation of the set {P_(n-1/2) ^m (x), Q_(n-1/2) ^m (x)} for fixed (integer and positive) values of m and n = 0, 1, ..., N. The algorithms DTORH2 and DTORH3 extend the method used in DTORH1 to obtain th... Title of program: DTORH1, DTORH2, DTORH3 Catalogue Id: ADKV_v1_0 Nature of problem We include three codes to evaluate toroidal harmonics: DTORH1: This code evaluates toroidal harmonics (TH) of the first and second kinds for a given order m, from the lowest (positive) degreee (n=0) to a maximum degree n = N in the same run. DTORH2: This code evaluates toroidal harmonics of the first and second kinds Pm(n-1/2)(x) and Qm(n-1/2)(x) for orders m = 0,...,M and degrees n = 0,...,N. In this code, for each given order m, TH up to the maximum degree reached by ... Versions of this program held in the CPC repository in Mendeley Data ADKV_v2_0; DTORH3 v 2.0; 10.1016/S0010-4655(01)00188-6 ADKV_v1_0; DTORH1, DTORH2, DTORH3; 10.1016/S0010-4655(99)00428-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/x3mr68fmmg.1
title: Calculation of wave-functions and collision matrix elements for one-electron diatomic molecules

description: Title of program: GRAVE Catalogue Id: ACXX_v1_0 Nature of problem Determination of the wave-functions for one-electron diatomic molecules by semi-analytic expansions. Results may be used by the program MEDOC to calculate collision matrix elements. Versions of this program held in the CPC repository in Mendeley Data acxx_v1_0; GRAVE; 10.1016/0010-4655(78)90055-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8psk83jvzh.1
title: One-dimensional Schrödinger equation in the harmonic oscillator basis with various potentials

description: Abstract A FORTRAN 77 program has been written for computing the one-dimensional Schrödinger equation in the harmonic oscillator basis. It runs on the personal computer PC-486. Seven different kinds of vibrational operator functions have been considered. The program can be readily modified by users for different purposes. The polynomial potential function is discussed in much detail and comparisons have been made. Some test-run inputs and outputs have also been given. Title of program: HOTPOT Catalogue Id: ACVF_v1_0 Nature of problem The program calculates the one-dimensional Schrodinger equation with seven different types of potentials in the harmonic oscillator basis as formulated by Palting [1]. Those formulas are derived by use of the harmonic oscillator tensor method [2] which includes angular momentum coupling coefficients or Wigner 3-j symbols. It is of fundamental importance in the evaluation of matrix elements in atomic, molecular and solid-state physics, and also in molecular reaction dynamics and the calculation o ... Versions of this program held in the CPC repository in Mendeley Data ACVF_v1_0; HOTPOT; 10.1016/0010-4655(94)90170-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/zks8ssnbhs.1
title: Monte Carlo simulation of fluctuations of the ionization losses of heavy charged particles

description: Abstract We present a Fortran subroutine for fast generation of fluctuations of the ionization losses of heavy charged particles with a typical accuracy not worse than 1%. Title of program: FLION Catalogue Id: ACPN_v1_0 Nature of problem Detailed Monte Carlo simulation of interaction of particles with a detector is necessary both for preparing an experiment (optimization of the detector, choosing cuts etc.) and for the processing of experimental results (calculation of detection efficiencies). Ionization losses of charged particles are an essential part of this interaction. In a realistic simulation not only the average ionization losses but also their fluctuations should be taken into account. Versions of this program held in the CPC repository in Mendeley Data ACPN_v1_0; FLION; 10.1016/0010-4655(94)90007-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/23jh7vtstc.1
title: Fourier analysis of EXAFS data — A self-contained FORTRAN program-package — A second version

description: Abstract A new version of Fourier analysis of EXAFS data, a self-contained FORTRAN program-package, is described. The EXAFS spectra analyses has been processed by hybrid Fourier transform and curve-fitting procedure. The purpose of the program package is, based on EXAFS measurements, to obtain the structural parameters: R_j- distance from the central absorbing atom to atoms in the jth coordination shell, N_j- number of atoms in the jth shell, σ_j- root mean square deviation of t he interatomic d... Title of program: EXAFS 11,21,31,41,51,61 Catalogue Id: ACUF_v2_0 [ABDF] Nature of problem The present paper is a new version of the program package by Indrea and Aldea. The array of the structural parameters has been revised in order to assure more complete structural informations. Some convenient new options have been provided to complete the user's possibilities. In addition we corrected an error in the window function and we added the possibility to process any shell coordination. Versions of this program held in the CPC repository in Mendeley Data ACUF_v1_0; EXAFS 1,2,3,4,5; 10.1016/0010-4655(80)90078-8 ACUF_v2_0; EXAFS 11,21,31,41,51,61; 10.1016/0010-4655(88)90158-0 ACUF_v3_0; EXAFS (13,23,33,43,53,63); 10.1016/0010-4655(90)90083-D This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/555gnysbp5.1
title: Monte Carlo optimization applied to symmetry breaking

description: Abstract We present a Monte Carlo optimization algorithm to search for the boundary points of the orbit space which is important in determining the symmetry breaking directions in the Higgs potential and the Landau potential. Our algorithm is robust and generally applicable. For large problems we have also developed a parallel version. We apply the method to the Landau potential of the d-wave abnormal superconductor, He-3, and a SU(5) Higgs potential. Title of program: MCMIN Catalogue Id: ADHM_v1_0 Nature of problem We present a Monte Carlo optimization algorithm to search for the boundary points of the orbit space which is important in determining the symmetry breaking directions in the Higgs potential and the Landau potential. Our algorithm is robust and generally applicable. For large problems we have also developed a parallel version. We apply the method to the Landau potential of the d-wave abnormal superconductor, He-3, and a SU(5) Higgs potential. Versions of this program held in the CPC repository in Mendeley Data ADHM_v1_0; MCMIN; 10.1016/S0010-4655(97)00139-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/7ttn54pkrk.1
title: De Vogelaere's method with automatic error control

description: Title of program: FORSIM VI Catalogue Id: ACYZ_v1_0 Nature of problem Mathematical models comprising partial and ordinary differential equations arise in many scientific disciplines. A large class of these models may be automatically transformed into initial value problems involving only coupled ordinary differential equations, which may then be solved numerically by error-controlled integration. The FORSIM package solves a set of user-defined equations in this manner. These may be ordinary differential equations, and/or partial differential equations in up to thr ... Versions of this program held in the CPC repository in Mendeley Data acyz_v1_0; FORSIM VI; 10.1016/0010-4655(79)90055-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/tc4gzz6brk.1
title: Global fit of ab initio potential energy surfaces I. Triatomic systems

description: Abstract Global potential energy surface (PES) for molecular systems which fit ab initio data can be obtained preserving the accuracy of the ab initio points. The global fitting technique is based in a procedure for triatomic systems including the functional form previously proposed by the authors. The global fit obtained maintains all the symmetry properties of the system including the permutational symmetry and fulfills the stringent criteria needed for molecular dynamical calculations. The program ... Title of program: GFIT3C Catalogue Id: ADHK_v1_0 Nature of problem Given a set of ab initio points of a molecular system with N atoms, the problem is to obtain a gloabal analytic (3N - 6)-dimensional representation of the corresponding adiabatic potential having all the symmetry properties of the system and satisfying the stringent criteria [1] needed in molecular dynamical calculations. In particular, in the part I of this series we deal with triatomic systems and three- dimensional (3D) representations. Parts II and III of this series of papers will be concer ... Versions of this program held in the CPC repository in Mendeley Data ADHK_v1_0; GFIT3C; 10.1016/S0010-4655(97)00135-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)