cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/5mhft4r4dc.1
title: Simulation of ultrasonic degradation of macromolecules in solution

description: Title of program: USSI Catalogue Id: ACYN_v1_0 Nature of problem Two main aspects are to be considered in ultrasonic degradation of polymers in solution - what is the rate of chain breakage and where are the points of breakage located along the polymer chain. The study of the degradation process is based on the determination of the molecular weight distribution (polydispersity PDIS) and of the average molecular weights (number AMWN or weight AMWW) in function of the irradiation time. We have compared these experimental data with simulated values obtained by c ... Versions of this program held in the CPC repository in Mendeley Data ACYN_v1_0; USSI; 10.1016/0010-4655(78)90067-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/c6d6x5kny4.1
title: Lyap: A fortran 90 program to compute the Lyapunov exponents of a dynamical system from a time series

description: Abstract The program presented computes all the Lyapunov exponents of an unknown dynamical system from a time series. The method used is based on a fitting of the time series with an analytical function through a least square minimization, after which the Lyapunov exponents are determined from the stability of the trajectories calculated using this analytical function. Title of program: LYAP Catalogue Id: ADHC_v1_0 Nature of problem The program calculates all the Lyapunov exponents of a dynamical system when the law of evolution is unknown, as is the case for most of the systems studied in applied science (astronomy, biology, ...), and only a set of data in the form of a time series is available. Versions of this program held in the CPC repository in Mendeley Data ADHC_v1_0; LYAP; 10.1016/S0010-4655(97)00124-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/d482ngx56g.1
title: Converter of FORTRAN format and data statements to standard form

description: Title of program: FORMAT AND DATA CONVERTER Catalogue Id: ACWP_v1_0 Nature of problem Fortran programs to be used at more than one installation are best written in ANSI Fortran IV. Most statements are easily written in standard Fortran, but literal expressions require the counting of characters, and most programmers prefer to enclose literals between standard characters (apostrophes, asterisks, etc.), as allowed by many compilers. The present program converts FORMAT and DATA statements containing such literals to standard form. For example, '0TITLE.' becomes 7H0TITLE. <pre> The s ... Versions of this program held in the CPC repository in Mendeley Data ACWP_v1_0; FORMAT AND DATA CONVERTER; 10.1016/0010-4655(76)90052-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)</pre>
DOI: 10.17632/gt75rmjx27.1
title: II. A computer program for calculation of parameters necessary for the computation of reliable pair distribution functions of non-crystalline materials from limited diffraction data

description: Title of program: FYPAR Catalogue Id: ACYS_v1_0 Nature of problem The pair distribution function of non-crystalline materials may be obtained by a Fourier transformation of the structure factor as calculated inpart I of this series. The structure factor is often limited in the sense that it shows significant oscillations at the maximal wave vector transfer obtainable. The Fourier transformation of such functions, therefore introduces truncation errors in the transformed function. With this program a parametrization of the small distance part of the pair distri ... Versions of this program held in the CPC repository in Mendeley Data ACYS_v1_0; FYPAR; 10.1016/0010-4655(78)90070-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/x25w5bwmrp.1
title: Analysis of faradaic impedance experimental measurements

description: Title of program: BATAN Catalogue Id: ACZA_v1_0 Nature of problem This problem calculates the kinetic parameters (rate constant and transfer coefficient) of a simple electrode reaction from alternating current measurements. Versions of this program held in the CPC repository in Mendeley Data ACZA_v1_0; BATAN; 10.1016/0010-4655(79)90022-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/2cfbny74pr.1
title: An inversion of quantum mechanics

description: Title of program: MATRIXFORMAT, CLSSCLFORMAT Catalogue Id: ACYP_v1_0 Nature of problem The task is to seek quantum correlations in raw probability data. A table of counts or probabilities is input to MATRIXFORMAT or to CLSSCLFORMAT. The first produces a quantum matrix model listing matrices and also trace-formula theoretical output probabilities: the second produces a classical model by being restricted to diagonal matrices. By comparing relative success of these two programs in fitting the data, user attempts to determine whether the data exhibit quantum interference phenomena, i ... Versions of this program held in the CPC repository in Mendeley Data ACYP_v1_0; MATRIXFORMAT, CLSSCLFORMAT; 10.1016/0010-4655(79)90089-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7nc9hbwvy5.1
title: Calculation of many-centre two-electron molecular integrals with STO

description: Abstract A program for the calculation of two-electron molecular integrals between real Slater-type orbitals (STO) is reported.The program is mainly intended for comparison purposes, to analyze and test the results provided by other algorithms. However, it can be used in actual molecular calculations of small systems. The integrals are obtained by means of Gaussian expansions of the STO. Expansions that enable to attain an accuracy of at least ten decimal places in the integrals are included. ... Title of program: STNGINT Catalogue Id: ADGG_v1_0 Nature of problem The program computes the two-electron integrals between four sets of real STOs, placed at differen points, A, B, C and D with exponents zeta A, zeta B, zeta C, zeta D, and quantum numbers NA LA MA, NB LB MB, NC LC MC, ND LD MD for all the combinations of MA, MB, MC, MD that are compatible with a given set of LA, LB, LC, LD. Versions of this program held in the CPC repository in Mendeley Data ADGG_v1_0; STNGINT; 10.1016/S0010-4655(97)00060-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/9vv62drctz.1
title: Pascal program for generating tables of SU(3) Clebsch-Gordan coefficients

description: Abstract Pascal routines are provided that generate representations of the group SU(3) and tabulate the Clebsch-Gordan coefficients in the products of representations. Title of program: SU3Clebsch Catalogue Id: ACVY_v1_0 Nature of problem Calculations in models based on the group SU(3) often require Clebsch- Gordan coefficients in the product of group representations. Previously compiled tables [1] contained only representations having integral hypercharge values. They are therefore useful for calculations involving mesons and hadrons, but are inadequate for calculations that involve arbitrary numbers of quarks. Versions of this program held in the CPC repository in Mendeley Data ACVY_v1_0; SU3Clebsch; 10.1016/0010-4655(94)00115-I This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/fm322gvb5p.1
title: Boltz: A code to solve the transport equation for electron distributions and then calculate transport coefficients and vibrational excitation rates in gases with applied fields

description: Title of program: BOLTZ Catalogue Id: ACWX_v1_0 Nature of problem BOLTZ is a set of two programs which calculates the electron distribution, transport coefficients, and electron vibrational excitation rates in a gas mixture with an applied electric field. With the test deck provided, BOLTZ calculates the excitation rates needed for TLASER - a laser kinetics code for CO2 : N2 : He lasers. Given the necessary cross-section data BOLTZ will calculate the electron distribution etc. for any gas mixture. Versions of this program held in the CPC repository in Mendeley Data ACWX_v1_0; BOLTZ; 10.1016/0010-4655(76)90024-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/kb424jxjtf.1
title: A numerical calculation of multidimensional integrals

description: Title of program: KOROBO Catalogue Id: ACXU_v1_0 Nature of problem Calculation of the multidimensional integrals of quantum mechanics, quantum chemsitry, nuclear physics, solid state physics etc., for example: calculation of the single particle overlap integrals, matrix elements of the single particle hamiltonian (e.g. Coulomb interaction potentials). Versions of this program held in the CPC repository in Mendeley Data ACXU_v1_0; KOROBO; 10.1016/0010-4655(78)90023-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/nsgvrd55dc.1
title: POMULT: A program for computing periodic orbits in hamiltonian systems based on multiple shooting algorithms

description: Abstract POMULT is a FORTRAN code for locating Periodic Orbits and Equilibrium Points in Hamiltonian systems based on 2-point boundary value solvers which use multiple shooting algorithms. The code has mainly been developed for locating periodic orbits in molecular Hamiltonian systems with many degrees of freedom and it utilizes a damped Newton—Raphson method and a secant method. The Graphical User Interface has also been written in the tcl-tk script language for interactively manipulating the input a... Title of program: POMULT Catalogue Id: ADHG_v1_0 Nature of problem Given a multidimensional highly coupled molecular potential energy surface we want to compute families of periodic solutions of Hamilton equations. These families of periodic orbits reveal the structure of the classical phase space by detecting the regions of phase space with regular and chaotic motions. Furthermore, periodic orbits point out possible localization of the quantum wavefunctions, and explain/predict spectroscopic features. Versions of this program held in the CPC repository in Mendeley Data ADHG_v1_0; POMULT; 10.1016/S0010-4655(97)00131-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/x6wfsmrgb5.1
title: BNDPKG. A package of programs for the calculation of electronic energy bands by the LCGO method

description: Abstract Title of program: BNDPKG Catalogue number: ACXZ Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland (see application form in this issue) Computer: IBM 360/65; Installation: Systems Network Computer Centre Louisiana State University, Baton Range, Louisiana 70803, USA Operating system: OS/360 Program language used: FORTRAN IV High speed storage required: words 238 000 bytes + 176 000 bytes extended. No. of bits in a byte: 8 Overlay structure: none No. of magn... Title of program: BNDPKG Catalogue Id: ACXZ_v1_0 Nature of problem This program calculates self-consistent energy levels, wave functions and the density of states for cubic crystals with one atom per unit cell (simple cubic, body centered, or face centered) by expansion in a set of independent Gaussian orbitals. Versions of this program held in the CPC repository in Mendeley Data ACXZ_v1_0; BNDPKG; 10.1016/0010-4655(78)90003-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/rvybyjnd3f.1
title: Maple procedures for the coupling of angular momenta. An up-date of the Racah module

description: Abstract An up-date of the Racah module is presented, adopted to Maple 11 and 12, which supports both, algebraic manipulations of expressions from Racah's algebra as well as numerical computations of many functions and symbols from the theory of angular momentum. The functions that are known to the program include the Wigner rotation matrices and n - j symbols, Clebsch-Gordan and Gaunt coefficients, spherical harmonics of various kinds as well as several others. Title of program: RACAH Catalogue Id: ADFV_v10_0 Nature of problem The theories of angular momentum and spherical tensor operators, sometimes known also as Racah's algebra, provide a powerful calculus for studying spin networks and (quantum) many-particle systems. For an efficient use of these theories, however, one requires not only a reliable handling of a large number of algebraic transformations and rules but, more often than not, also a fast access to their standard quantities, such as the Wigner n-j symbols, Clebsch-Gordan coefficients, spherical harmonic ... Versions of this program held in the CPC repository in Mendeley Data ADFV_v1_0; Racah; 10.1016/S0010-4655(97)00032-5 ADFV_v2_0; Racah; 10.1016/S0010-4655(98)00021-6 ADFV_v3_0; RACAH; 10.1016/S0010-4655(00)00234-4 ADFV_v4_0; RACAH; 10.1016/S0010-4655(01)00218-1 ADFV_v5_0; RACAH; 10.1016/S0010-4655(01)00219-3 ADFV_v6_0; RACAH; 10.1016/S0010-4655(02)00591-X ADFV_v7_0; RACAH; 10.1016/S0010-4655(03)00227-3 ADFV_v8_0; RACAH; 10.1016/j.cpc.2004.11.003 ADFV_v9_0; RACAH; 10.1016/j.cpc.2005.12.008 ADFV_v10_0; RACAH; 10.1016/j.cpc.2009.06.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vt59xwn5jm.1
title: A compact program of the SCF-Xα scattered wave method: Version II

description: Title of program: MSXALPHA/II Catalogue Id: ACXN_v2_0 [AARD] Nature of problem The contribution offered here is a modified version of the MSXalpha program presented earlier which has been extended to accommodate the handling of twenty-six symmetry point groups. Otherwise the program is the same in that it computes molecular orbitals and energy levels for the ground state and transition states using the muffin-tin and Xalpha approximations for the potential energy in the case of non-overlapping contingent spheres. Versions of this program held in the CPC repository in Mendeley Data ACXN_v1_0; MSXALPHA; 10.1016/0010-4655(78)90049-8 ACXN_v2_0; MSXALPHA/II; 10.1016/0010-4655(82)90042-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/zj4wfvf4td.1
title: VNI 3.1 MC-simulation program to study high-energy particle collisions in QCD by space-time evolution of parton-cascades and parton-hadron conversion

description: Abstract VNI is a general-purpose Monte Carlo event generator, which includes the simulation of lepton-lepton, lepton-hadron, lepton-nucleus, hadron-hadron, hadron-nucleus, and nucleus-nucleus collisions. On the basis of renormalization-group improved parton description and quantum-kinetic theory, it uses the real-time evolution of parton cascades in conjunction with a self-consistent hadronization scheme that is governed by the dynamics itself. The causal evolution from a specific initial state (dete... Title of program: VNI-3.1 Catalogue Id: ADFZ_v1_0 Nature of problem In high-energy particle collisions certain phase-space regions can be populated by a large number of quanta, such that statistical correlations among them (e.g., in space, momentum, or color) become of essential importance. Examples are deep-inelastic lepton-hadron scattering and hadron-hadron collisions in the region of very small Bjorken-x, or, collisions involving heavy nuclei in the central rapidity region. In these cases the produced particles evolve in a complicated non-equilibrium environ ... Versions of this program held in the CPC repository in Mendeley Data ADFZ_v1_0; VNI-3.1; 10.1016/S0010-4655(97)00048-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/6ty3n7nyht.1
title: THALIA — A one-dimensional magnetohydrodynamic stability program using the method of finite elements

description: Title of program: THALIA Catalogue Id: ACWB_v1_0 Nature of problem The lifetime of a magnetically-confined plasma column depends critically on the growth rates of any unstable eigenmodes. The plasma is considered here as a one-component fluid described by the ideal one- dimensional MHD equations. Purely oscillating or purely growing and damped modes can be studied by linearising these equations and perturbing an equilibrium state of the column. Not only the purely growing modes, i.e. the unstable eigenfunctions, but also stable, purely oscillating modes can be ... Versions of this program held in the CPC repository in Mendeley Data ACWB_v1_0; THALIA; 10.1016/0010-4655(75)90087-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/bfnt9ztbrk.1
title: I. A computer program for generation of a complete set of coordinates and force matrices for normal mode calculations of crystals and molecules

description: Title of program: FYCOOR Catalogue Id: ACXQ_v1_0 Nature of problem In this paper a computer code, FYCOOR, is described for generation of a complete set of coordinates to be used in a normal mode calculation for crystals or for molecules. This program eliminates or reduces time- consuming and error producing complexities, which have handicapped the application of some computer programs for calculating normal modes. CORRECTION SUMMARY: Vol:Year:Page 0:unpublished:unpublished "000ACORRECTION 28/11/77" "Unpublished correction to I. A computer program for generation of a complete set of coordinates and force matrices for normal mode calculations of crystals and molecules." F.Y. Hansen Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACXQ_v1_0; FYCOOR; 10.1016/0010-4655(78)90015-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/w5tmjf7jy7.1
title: GRACE: the problem specification stage. II

description: Abstract In this paper we continue and complete the description of the problem specification stage of the Graphical R-matrix Atomic Collision Environment (GRACE). In particular we describe that part of the graphical user interface which controls the construction and editing of the input data required by a new outer region package FARM. The corresponding event-driven software system, which can be used as a stand alone GUI for FARM, is also published and described. Title of program: FARM GUI Catalogue Id: ACVT_v1_0 Nature of problem This Graphical User Interface is concerned with the construction and editing of input namelist data required by the Flexible Asymptotic R-matrix Program (FARM)[1]. FARM solves the sets of coupled second- order inhomogeneous ordinary differential equations which arise in the outer region of the configuration space in R-matrix computations. The GUI software system forms part of the specification stage of the Graphical R-matrix Atomic Collision Environment (GRACE)[2]. Versions of this program held in the CPC repository in Mendeley Data ACVT_v1_0; FARM GUI; 10.1016/0010-4655(94)90218-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/whdmrvj5fz.1
title: A program to determine the radiation spectra due to a single atomic-subshell ionisation by a particle or due to deexcitation or decay of radionuclides

description: Abstract The computer program IMRDEC has been developed to determine the radiation spectra due to a single atomic-subshell ionisation of a stable atom by a particle, or due to the atomic deexcitation or decay of nuclides. The data needed to describe the deexcitation or decay scheme of the mother atoms are obtained from the Evaluated Nuclear Structure Data File (ENSDF) maintained at Brookhaven National Laboratory; this results in the simplest possible input specification. The atomic data as well as the... Title of program: IMRDEC Catalogue Id: ADGL_v1_0 Nature of problem Determination of the radiation spectra due to a single atomic-subshell ionisation of a stable atom by a particle, or due to the deexcitation or decay of radionuclides. Versions of this program held in the CPC repository in Mendeley Data ADGL_v1_0; IMRDEC; 10.1016/S0010-4655(97)00068-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xgdrphrwy6.1
title: A computer program for integrals of motion

description: Title of program: COSTANTI DEL MOTO Catalogue Id: ACYO_v1_0 Nature of problem The classical problem of constructing formal integrals for a Hamiltonian of harmonic oscillators coupled by polynomial interactions is considered. Versions of this program held in the CPC repository in Mendeley Data ACYO_v1_0; COSTANTI DEL MOTO; 10.1016/0010-4655(79)90040-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/2z6y8xkd7b.1
title: Relativistic Hartree-Bogoliubov theory in coordinate space: Finite element solution for a nuclear system with spherical symmetry

description: Abstract A C++ code for the solution of the relativistic Hartree-Bogoliubov theory (RHB) in coordinate space is presented. The theory describes a nucleus as a relativistic system of baryons and mesons. The RHB model is applied in the self-consistent mean-field approximation to the description of ground state properties of spherical nuclei. Finite range interactions are included to describe pairing correlations and the coupling to particle continuum states. Finite element methods are used in the coordi... Title of program: spnRHBfem.cc Catalogue Id: ADFX_v1_0 Nature of problem The ground-state of a spherical nucleus is described in the framework of relativistic Hartree-Bogoliubov theory in coordinate space. The model describes a nucleus as a relativistic system of baryons and mesons. Nucleons interact in a relativistic covariant manner through the exchange of virtual mesons: the isoscalar scalar sigma-meson, the isoscalar vector omega-meson and the isovector vector rho-meson. The model is based on the one boson exchange description of the nucleon- nucleon interaction. ... Versions of this program held in the CPC repository in Mendeley Data ADFX_v1_0; spnRHBfem.cc; 10.1016/S0010-4655(97)00042-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3v4xpx73cw.1
title: Simplicial quantum gravity on a computer

description: Abstract We describe a method for the Monte Carlo simulation of simplicial quantum gravity, in the dynamical triangulation approach, coupled to matter fields. We concentrate mainly on the problem of implementing effectively the random, dynamical triangulation and building a detailed balance condition into the elementary transformations of the triangulation. We propose a method of auto-tuning the parameters needed to balance simulations of the canonical ensemble. This method allows us to prepare a whol... Title of program: GRAVZ2, AUTOTUNE Catalogue Id: ACVO_v1_0 Nature of problem Four dimensional dynamically triangulated random surfaces as a regularization of quantum gravity coupled to matter fields. Versions of this program held in the CPC repository in Mendeley Data ACVO_v1_0; GRAVZ2, AUTOTUNE; 10.1016/0010-4655(94)00083-E This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/g3pncgr779.1
title: A general multi-configuration Hartree-Fock program

description: Title of program: MCHF77 Catalogue Id: ACYA_v1_0 Nature of problem Numerical non-relativistic Hartree-Fock results are determined within the multi-configuration approximation for atoms in a bound state. Versions of this program held in the CPC repository in Mendeley Data ACYA_v1_0; MCHF77; 10.1016/0010-4655(78)90057-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)