cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/g6v4sw2b5s.1
title: POTLIB 2001: A potential energy surface library for chemical systems

description: Abstract POTLIB 2001 is a computer program library of global chemical potential energy surface (PES) functions (91 functions in version 1.0) along with test data, a suite of utility programs, and a convenient user interface. The PES programs are written in ANSI standard FORTRAN77 and can be used to determine the Born–Oppenheimer potential energy of chemical systems as a function of the internal coordinates. The accompanying test data allow users to verify local implementations of this library. Finally... Title of program: POTLIB 2001 - version 1.0 Catalogue Id: ADPJ_v1_0 Nature of problem Within the Born-Oppenheimer approximation, the electronically adiabatic interactions of atoms and molecules can be represented by a potential energy surface (PES) ... CORRECTION SUMMARY: Vol:Year:Page 156:2004:319 "000A CORRECTION 19/12/03" "POTLIB 2001: a potential energy surface library for chemical systems." R.J. Duchovic; Y.L. Volobuev; G.C. Lynch; D.G. Truhlar; T.C. Allison; A.F. Wagner; B.C. Garrett; J.C. Corchado Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ADPJ_v1_0; POTLIB 2001 - version 1.0; 10.1016/S0010-4655(01)00437-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/gtndczc9jj.1
title: A program to calculate a general recoupling coefficient

description: Title of program: NJSYM Catalogue Id: AAGD_v1_0 Nature of problem "A general recoupling coefficient for an arbitrary number of integer or half integer angular monenta is calculated. The result is given as a floating point number. CORRECTION SUMMARY: Vol:Year:Page 2:1971:173 ""000A CORRECTION 10/03/71"" ""A program to calculate a general recoupling coefficient. (C.P.C. 1(1969)241)."" P.G. Burke ADAPTATION SUMMARY: Vol:Year:Page 2:1971:181 ""0001 ADAPT NJSYM FOR WEIGHTS"" ""Adaptation of NJSYM and GENSUM for use with program WEIGHTS."" A. Hibbert ADAPTATION SUMMARY: Vol:Year:Page 5:1973:161 ""0002 ADAPT TO INTEGER ARITHMETIC"" ""A program to calculate a general recoupling coefficient."" I.P. Grant" Versions of this program held in the CPC repository in Mendeley Data AAGD_v1_0; NJSYM; 10.1016/0010-4655(70)90040-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/hj9kz54bsx.1
title: Checking whether a point lies inside a polygon

description: Title of program: INPOLY Catalogue Id: AABJ_v1_0 Nature of problem The program determines whether a given point lies inside, outside or on the sides of a given polygon. Versions of this program held in the CPC repository in Mendeley Data AABJ_v1_0; INPOLY; 10.1016/0010-4655(85)90125-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/mndtyc44vd.1
title: Particles-on-a-sphere method for computing the rotational-vibrational spectrum of H2O

description: Abstract An adiabatic separation of fast stretching from slow bending and rotational motion has been made for the water molecule. Two programs are presented; one solves the Schrödinger equation over the radial coordinates to obtain the stretching eigenvalues and eigenfunctions, as well as an effective bending potential and moment of inertia. The second program uses the results of the first as part of the Hamiltonian to solve the Schrödinger equation over the angular variables in order to obtain the ro... Title of program: OS2D Catalogue Id: ABDV_v1_0 Nature of problem The energy levels of the overall rotations coupled with bending vibrations are computed by solving the Schrodinger equation for two particles on a sphere. The effective radial distance of the hydrogen atoms from the oxygen atom and the effective mass of the oxygen atom calculated in SP2D are used as the radius of the sphere and the mass of the particle at the center of the sphere, respectively. Rotational- bending levels are calculated for each angular momentum quantum number. Versions of this program held in the CPC repository in Mendeley Data abdv_v1_0; OS2D; 10.1016/0010-4655(88)90072-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/mnfhz7f3mj.1
title: An efficiently microtasked CRAY Y-MP C90 version of the Kuba-Moriarty SU (3) gauge theory simulation program

description: Abstract In 1985 an efficient multitasking version of the SU (3) lattice gauge theory algorithm for the CRAY X-MP was published by Kuba and Moriarty [Comput. Phys. Commun. 36 (1985) 351]. Here we present an upgraded microtasking version, which reflects the development of the CRAY multiprocessor systems over the last 8 years and achieves 8.3 GFLOPS on 16 processors of the CRAY Y-MP C90. Title of program: SU3 Catalogue Id: AABT_v2_0 [ACNO] Nature of problem The use of nonperturbative computation techniques to study strongly interacting matter requires the discretization of the continuous space- time on a 4-dimensional lattice. Then the quantum field theory is formally equivalent to a statistical mechanical model that can be simulated on a computer by Monte Carlo methods. This program is a microtasked implementation of the multihit Metropolis algorithm on a CRAY Y-MP multiprocessor system. It calculates the Wilson loops of size up to L/2 x L/2 for L ... Versions of this program held in the CPC repository in Mendeley Data AABT_v1_0; SU3; 10.1016/0010-4655(85)90024-4 AABT_v2_0; SU3; 10.1016/0010-4655(93)90123-T This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/r8xbm9xdc3.1
title: Programs to calculate multiple qed radiation in leptonic decays of the Z0 and W± weak bosons

description: Title of program: WRAD Catalogue Id: AADR_v1_0 Nature of problem Charged leptons from decays of the Z0^ and W^+- weak bosons are affected by substantial QED radiation effects. Relevant quantities, like energy losses undergone by the charged leptons, heavily depend on radiation of soft and collinear photons, which is inadequately treated by the O(alpha) approximation in the problem at hand. An inclusion of multiple photon emissions becomes necessary. Versions of this program held in the CPC repository in Mendeley Data aadr_v1_0; WRAD; 10.1016/0010-4655(86)90167-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/tshbw443sz.1
title: ASYPCK2, an extended version of ASYPCK

description: Title of program: ASYPRO2 Catalogue Id: AAJB_v2_0 [AANL] Nature of problem ASYPRO2 is a pre-processor for the program ASYPCK2. It is an updated version of the program ASYPRO. The program can be used to pre-process the previously published program ASYPCK, but the published version of ASYPRO cannot be used to pre-process the program ASYPCK2. ASYPRO2 is also the pre-processor for the program ASYSLIM. Versions of this program held in the CPC repository in Mendeley Data AAJB_v1_0; ASYPRO; 10.1016/0010-4655(80)90070-3 AAJB_v2_0; ASYPRO2; 10.1016/0010-4655(81)90032-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/tyg8y4xt8s.1
title: Polyfit — A package for polynomial fitting

description: Abstract Polynomials P(x) of arbitrary degree are fitted with or without constraints, to a given set of points (X_n , Y_n ), n = 1,...,N; N &gt; 1, using the least squares method. A weight ω_nmay be assigned to each point and/or an error - or fluctuation - ΔY_nto the respective Y_n 's. Two kinds of constraints may be specified: 1) Fixed subset of the polynomial's coefficients and 2) P(ξ_q ) = η_q , q = 1,...,Q, Q &gt; 0 for given points (ξ_q , η_q ), q = 1,...,Q. The problem is reduced to a system of li... Title of program: POLYFIT Catalogue Id: ABFP_v1_0 Nature of problem Fitting a polynomial to a given data set is a problem appearing in most branches of experimental and theoretical physics. Versions of this program held in the CPC repository in Mendeley Data ABFP_v1_0; POLYFIT; 10.1016/0010-4655(89)90117-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3ywbfdypvn.1
title: Hartree-Fock nuclear calculations with Gaussian potentials

description: Title of program: HARFOCK Catalogue Id: ABGD_v1_0 Nature of problem The program is designed to calculate wavefunctions and energies of nucleons up to the 2s 1d shell using the Hartree-Fock method. The two- body interaction is a sum of two gaussian potentials with spin, isospin and space exchange terms. The kinetic energy of the centre of mass Tcm is subtracted but the coulomb interaction is neglected. A one-body potential Cl-s may be added to the kinetic energy. A cartesian harmonic oscillator basis is used, with independent omegax, omegay, omegaz constants for ... Versions of this program held in the CPC repository in Mendeley Data ABGD_v1_0; HARFOCK; 10.1016/0010-4655(72)90050-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/cysg7bphjd.1
title: A new Monte Carlo treatment of multiparticle phase space at high energies

description: Title of program: RAMBO Catalogue Id: AAFU_v1_0 Nature of problem Generation of events according to multiparticle phase space, with high efficiency of the weight distribution. Versions of this program held in the CPC repository in Mendeley Data AAFU_v1_0; RAMBO; 10.1016/0010-4655(86)90119-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/f2w9ss6nn4.1
title: Determination of proteinic structures: An experimentation program

description: Title of program: POETA Catalogue Id: AABU_v1_0 Nature of problem Determination of the spatial conformation of a protein from its amino acid sequence. ADAPTATION SUMMARY: Vol:Year:Page 41:1986:169 "0001 AGAB" "Association of proteins: adaptation and coupling of two available programs." L. Seijo; B. Coghlan; S. Fraga Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data AABU_v1_0; POETA; 10.1016/0010-4655(85)90028-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/fyyyvhgbb7.1
title: A nuclear hartree-fock intrinsic wavefunction projection program

description: Title of program: PROJ Catalogue Id: ABGI_v1_0 Nature of problem PROJ calculates energies of the rotational band generated by a nuclear wave function PhiM which is an eigenstate of JZ with the eigenvalue M. The nuclear wave function may be obtained by using program HARFOCK (CPC 3 (1972) 22). The two-body interaction must be a sum of two gaussian potentials with arbitrary spin, isospin and space-exchange terms. Versions of this program held in the CPC repository in Mendeley Data ABGI_v1_0; PROJ; 10.1016/0010-4655(72)90015-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/kwrff8rygy.1
title: Positronfit extended: A new version of a program for analysing position lifetime spectra

description: Title of program: POSITRONFIT EXTENDED Catalogue Id: AAGX_v1_0 Nature of problem Analysis of positron lifetime spectra, cf description of the original version of POSITRONFIT. CORRECTION SUMMARY: Vol:Year:Page 0:unpublished:unpublished "000ACORRECTION 30/11/78" "Unpublished correction to POSITRONFIT EXTENDED: a new version of a program for analysing postitron lifetime spectra." P. Kirkegaard; M. Eldrup Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data AAGX_v1_0; POSITRONFIT EXTENDED; 10.1016/0010-4655(74)90070-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/np6fvj7h32.1
title: A new version of the general program to calculate atomic continuum processes using the r-matrix method

description: Title of program: A NEW VERSION OF RMATRX STG2 Catalogue Id: AAHG_v1_0 Nature of problem This program reads the radial integrals stored on a magnetic tape or disc file by A NEW VERSION of RMATRX STG1. It then calculates the hamiltonian matrix elements, the asymptotic potential coefficients, and the dipole length and velocity matrix elements from a given initial state to the final state specified by L,S and the channel quantum numbers. These quantities are stored on a magnetic tape or disc file for use by A NEW VERSION of RMATRX STG3. Versions of this program held in the CPC repository in Mendeley Data AAHG_v1_0; A NEW VERSION OF RMATRX STG2; 10.1016/0010-4655(78)90004-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/pcpz8pggcr.1
title: The vibrational excitation of diatomic molecules by electron impact

description: Title of program: SAS14 Catalogue Id: AAJF_v1_0 Nature of problem The scattering of slow electrons by diatomic molecules, producing vibrational excitation. Versions of this program held in the CPC repository in Mendeley Data AAJF_v1_0; SAS14; 10.1016/0010-4655(81)90078-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/t36hdwtjzb.1
title: Solution of differential equations for exchange matrix elements in heavy particle collisions

description: Title of program: SOLVE D.E. FOR MATRIX ELEMENTS Catalogue Id: AAGU_v1_0 Nature of problem In calculating cross sections for atomic collisions employing the impact parameter approximation, exchange matrix elements arise as coefficients of the differential equations for the transition amplitudes. Their evaluation is complicated by phase factors due to electron transfer momentum. The program calculates a general one- electron two-centre exchange integral in terms of which the matrix elements can be expressed. Versions of this program held in the CPC repository in Mendeley Data AAGU_v1_0; SOLVE D.E. FOR MATRIX ELEMENTS; 10.1016/0010-4655(73)90070-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vp93phnv6x.1
title: II. Program for calculating triply degenerate Raman bands of spherical tops with an adaptation for infrared bands

description: Title of program: VIBROT II Catalogue Id: AAGE_v1_0 Nature of problem The program VIBROT II calculates the triply degenerate vibration- rotation bands of spherical top molecules in the gas-phase infrared or Raman spectrum. It is thus the analogue of the program VIBROT I (CPC 1 (1970) 349) for symmetric top molecules and will be useful for band analysis in spherical tops in a corresponding way to VIBROT I for symmetric tops. ADAPTATION SUMMARY: Vol:Year:Page 2:1971:88 "0001ADAPT VIBROT II FOR INFRARED" "II. Program for calculating triply degenerate Raman ban ... Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data AAGE_v2_0; FORTRAN VIBROT II; 10.1016/0010-4655(71)90006-3 AAGE_v1_0; VIBROT II; 10.1016/0010-4655(71)90018-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/w76cc99c3d.1
title: A general program to calculate the matrix of the spin-orbit interaction

description: Title of program: SPINORBITWEIGHTS Catalogue Id: AAKL_v1_0 Nature of problem In atomic structure calculations with configuration interaction, one has to evaluate the matrix of the hamiltonian with respect to a basis set of configuration wave functions. ... CORRECTION SUMMARY: Vol:Year:Page 10:1975:70 "000A CORRECTION 18/07/75" "A general program to calculate the matrix of the spin-orbit interaction. (C.P.C. 9(1975)102)." W.-D. Klotz ADAPTATION SUMMARY: Vol:Year:Page 10:1975:56 "0001 WKAPPAKQ" "Reduced matrix elements of summations of one-particle tensor products." W.-D. Klotz Note: adaptation instructions are contained in source code Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data AAKL_v1_0; SPINORBITWEIGHTS; 10.1016/0010-4655(75)90027-2 AAKL_v2_0; SPINORBIT WEIGHTS 2; 10.1016/0010-4655(77)90013-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/wj56knmnrg.1
title: CCDEF - A simplified coupled-channel code for fusion cross sections including static nuclear deformations

description: Abstract Cross sections for heavy-ion fusion and the corresponding spin-distributions for the compound nuclei can be strongly affected by the presence of static deformations, as well as by couplings to collective vibrations and other reaction channels. Fusion cross sections and spin distributions for deformed, interacting nuclei are constructed in the sudden limit by averaging the coupled-channel results over all relative orientations of the nuclear shapes. Title of program: CCDEF Catalogue Id: ABFM_v1_0 Nature of problem Cross sections for heavy-ion fusion and the corresponding spin- distributions for the compound nuclei can be strongly affected by the presence of static deformations, as well as by couplings to collective vibrations and other reaction channels. Versions of this program held in the CPC repository in Mendeley Data ABFM_v1_0; CCDEF; 10.1016/0010-4655(89)90100-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/wxkxdvpgvc.1
title: A procedure for nonlinear least squares refinement in adverse practical conditions

description: Title of program: NONLINEAR LEAST SQUARES FIT Catalogue Id: ABGA_v1_0 Nature of problem To determine optimum values of a set of parameters for the best agreement (in a least squares sense) between a given set of (experimental) values and corresponding calculated (theoretical) values where these values may be nonlinearly dependent on the parameters. CORRECTION SUMMARY: Vol:Year:Page 5:1973:308 "000A CORRECTION 20/11/72" "A procedure for nonlinear least squares refinement in adverse practical conditions. (C.P.C. 2(1971)79)." J. Lang; R. Muller Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ABGA_v1_0; NONLINEAR LEAST SQUARES FIT; 10.1016/0010-4655(71)90017-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/4dv7ypcmx4.1
title: Efficient multitasking of the Su(3) lattice gauge theory algorithm on the cray X-MP

description: Title of program: SU3 Catalogue Id: AABT_v1_0 Nature of problem The Monte Carlo lattice gauge theory algorithm with the metropolis et al. Updating procedure is vectorized and multitasked on the four processor CRAY X-MP and results in a code with a link-update-time, in 64-bit arithmetic and 10 hits-per-link, of 11.0 musec on a 16^4 lattice, the fastest link-update-time so far achieved. The program calculates the Wilson loops of size up to L/2 x L/2 for an L^4 lattice for SU(3) gauge theory. The formulation of a gauge theory on a lattice was proposed by Wils ... Versions of this program held in the CPC repository in Mendeley Data AABT_v1_0; SU3; 10.1016/0010-4655(85)90024-4 AABT_v2_0; SU3; 10.1016/0010-4655(93)90123-T This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/5gvkdbt657.1
title: A new version of the general program to calculate atomic continuum processes using the r-matrix method

description: Title of program: A NEW VERSION OF RMATRX STG1 Catalogue Id: AAHF_v1_0 Nature of problem This program calculates all one-electron, two-electron and multipole radial integrals involving bound and continuum orbitals. These radial integrals enable electron-atom or -ion scattering, photoionization or frequency dependent polarizabilities to be calculated for a general atomic system. The bound orbitals are specified analytically. The continuum orbitals are calculated by the program. The integrals are stored on a magnetic tape or disc file for use by A NEW VERSION of RMATRX STG2. Versions of this program held in the CPC repository in Mendeley Data AAHF_v1_0; A NEW VERSION OF RMATRX STG1; 10.1016/0010-4655(78)90004-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/727bw5hds3.1
title: CPDES3: A preconditioned conjugate gradient solver for linear asymmetric matrix equations arising from coupled partial differential equations in three dimensions

description: Abstract Many physical problems require the solution of coupled partial differential equations on three-dimensional domains. When the time scales of interest dictate an implicit discretization of the equations a rather complicated global matrix system needs solution. The exact form of the matrix depends on the choice of spatial grids and on the finite element or finite difference approximations employed. CPDES3 allows each spatial operator to have 7, 15, 19, or 27 point stencils and allows for general... Title of program: CPDES3 Catalogue Id: ABFE_v1_0 Nature of problem Certain coupled elliptic and parabolic partial differential equations that arise in plasma physics and other applications are to be solved in three dimensions. The implicit solution techniques used for these equations give rise to a system of linear equations whose matrix operator is sparse (with a complicated subband structure) and generally asymmetric. We provide a fully vectorized algorithm for their solution. Versions of this program held in the CPC repository in Mendeley Data ABFE_v1_0; CPDES3; 10.1016/0010-4655(88)90153-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7mcmmzhnmf.1
title: FTIDY — A utility program for FORTRAN 77 programs

description: Title of program: FTIDY Catalogue Id: AAFM_v1_0 Nature of problem To regenerate existing standard Fortran 77 software in order to improve the layout. This is achieved by indenting control structures, relabelling statement labels and restructuring common blocks. Versions of this program held in the CPC repository in Mendeley Data AAFM_v1_0; FTIDY; 10.1016/0010-4655(86)90098-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/cd2pg5mzrd.1
title: Abscissae and weights for the Gauss-Hermite quadrature formula

description: Abstract Title of program: GAUSSH Catalogue number: ABBL Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland (see application form in this issue) Computer: FACOM M-780/20; Installation: Kyushu University, Hakozaki, Higashi-ku, Fukuoka 812, Japan Operating system: IV/F4 Programming language used: FORTRAN 77 High speed storage required: 264 Kbytes No. of bits in a byte: 8 Other peripherals used: card reader, line printer No. of cards in combined program and test deck:... Title of program: GAUSSH Catalogue Id: ABBL_v1_0 Nature of problem In the study of physical problems, the need often arises for evaluating definite integrals numerically. The Gaussian quadrature is known as one of the most efficient quadrature schemes. The present program generates the abscissae and weights for the Gauss-Hermite quadrature formulas for integrals of the form integral (-infinity, +infinity) e^-x^2 f(x)dx very rapidly and with high accuracy even in the case of a great many abscissae. Versions of this program held in the CPC repository in Mendeley Data ABBL_v1_0; GAUSSH; 10.1016/0010-4655(88)90046-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)