cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/fvnjffw7t3.1
title: A uniform object-oriented solution to the eigenvalue problem for real symmetric and Hermitian matrices

description: Abstract We present a system of classes, SHMatrix, to deal in a unified way with the computation of eigenvalues and eigenvectors in real symmetric and Hermitian matrices. Thus, two descendant classes, one for the real symmetric and other for the Hermitian cases, override the abstract methods defined in a base class. The use of the inheritance relationship and polymorphism allows handling objects of any descendant class using a single reference of the base class. The system of classes is intended to be... Title of program: SHMatrix Catalogue Id: AEHZ_v1_0 Nature of problem The treatment of problems involving eigensystems is a central topic in the quantum mechanical field. Here, the use of the variational approach leads to the computation of eigenvalues and eigenvectors of real symmetric and Hermitian Hamiltonian matrices. Realistic models with several degrees of freedom leads to large (sometimes very large) matrices. Different techniques, such as divide and conquer, can be used to factorize the matrices in order to apply a parallel computing approach. However, it ... Versions of this program held in the CPC repository in Mendeley Data AEHZ_v1_0; SHMatrix; 10.1016/j.cpc.2010.11.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/nrwkz5wj2m.1
title: DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules

description: Abstract The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi ... Title of program: ROTLEV3Z Catalogue Id: ADTE_v1_0 Nature of problem ROTLEV3Z performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system represented in symmetrised Radau coordinates using a perpendicular embedding [1]. Versions of this program held in the CPC repository in Mendeley Data ADTE_v1_0; ROTLEV3Z; 10.1016/j.cpc.2003.10.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/scr94fk2rv.1
title: A code for analysis of the fine structure in near-rigid weakly-bonded open-shell complexes that consist of a diatomic radical in a Σ 3 state and a closed-shell molecule

description: Abstract A FORTRAN code is developed for simulation and fitting the fine structure of a planar weakly-bonded open-shell complex that consists of a diatomic radical in a Σ3 electronic state and a diatomic or a polyatomic closed-shell molecule. The program sets up the proper total Hamiltonian matrix for a given J value and takes account of electron-spin-electron-spin, electron-spin rotation interactions, and the quartic and sextic centrifugal distortion terms within the complex. Also, R-dependence of el... Title of program: TSIG_COMP Catalogue Id: AEGM_v1_0 Nature of problem TSIG_COMP calculates frequencies, relative intensities, and expectation values of the various quantum numbers and parities of bound states involved in allowed ro-vibrational transitions in semi-rigid planar weakly-bonded open-shell complexes. The complexes of interest contain a free radical in a 3 Σ state and a closed-shell partner, where the electron-spin electron-spin interaction, electron-spin rotation interaction, and centrifugal forces significantly modify the spectral patterns. To date, ab ... Versions of this program held in the CPC repository in Mendeley Data AEGM_v1_0; TSIG_COMP; 10.1016/j.cpc.2010.06.042 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/y6spcn8jcs.1
title: A time-of-flight spectrum simulator for neutron elastic and inelastic scattering

description: Title of program: IMBUI-G, NEUTRON TOF SIMULATOR Catalogue Id: ABKJ_v1_0 Nature of problem Program IMBUI was written to assist in the design and the data analysis of high resolution neutron time-of-flight experiments using a subnanosecond, pulsed Van-de-Graaff accelerator. Several factors govern the resolution in these experiments; there are timing uncertainties, variations in neutron velocities, and uncertainties in flight path lengths. Through careful selection of experiment parameters it is possible to optimize resolution without sacrificing the detector counting rate. IMBUI assist ... Versions of this program held in the CPC repository in Mendeley Data ABKJ_v1_0; IMBUI-G, NEUTRON TOF SIMULATOR; 10.1016/0010-4655(81)90095-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/25h9cn97jp.1
title: A new version of DWPI (inelastic pion-nucleus scattering) to incorporate microscopic form factors and differing proton and neutron radii

description: Title of program: DWPI 2 Catalogue Id: AAWD_v1_0 Nature of problem This is a revision of the Eisenstein-Miller program for calculation of collective inelastic pion-nucleus differential cross sections using free pi-N scattering amplitudes. Versions of this program held in the CPC repository in Mendeley Data AAWD_v1_0; DWPI 2; 10.1016/0010-4655(79)90046-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/67km2f9f96.1
title: A general purpose Fortran 90 electronic structure program for conjugated systems using Pariser–Parr–Pople model

description: Abstract Pariser-Parr-Pople (P-P-P) model Hamiltonian has been used extensively over the years to perform calculations of electronic structure and optical properties of π-conjugated systems successfully. In spite of tremendous successes of ab initio theory of electronic structure of large systems, the P-P-P model continues to be a popular one because of a recent resurgence in interest in the physics of π-conjugated polymers, fullerenes and other carbon-based materials. In this paper, we describe a For... Title of program: ppp.x Catalogue Id: AEFW_v1_0 Nature of problem The problem of interest at hand is the electronic structure of π-conjugated systems. For such systems, the effective π-electron P-P-P semi-empirical model Hamiltonian proposed by Pariser, Parr, and Pople offers an attractive alternative as compared to the ab initio approaches. The present program can solve the HF equations for both open- and closed-shell systems within the P-P-P model. Moreover, it can also include electron correlation effects at the singles CI level. Along with the wave functio ... Versions of this program held in the CPC repository in Mendeley Data AEFW_v1_0; ppp.x; 10.1016/j.cpc.2009.12.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/6m8rkshbcz.1
title: CAVE: A package for detection and quantitative analysis of internal cavities in a system of overlapping balls: Application to proteins

description: Abstract We developed a software package (CAVE) in Fortran language to detect internal cavities in proteins which can be applied also to an arbitrary system of balls. The volume, the surface area and other quantitative characteristics of the cavities can be calculated. The code is based on the recently suggested enveloping triangulation algorithm [J. Buša et al., J. Comp. Chem. 30 (2009) 346] for computing volume and surface area of the cavity by analytical equations. Different standard sets of atomic... Title of program: CAVE Catalogue Id: AEHC_v1_0 Nature of problem Molecular structure analysis. Versions of this program held in the CPC repository in Mendeley Data AEHC_v1_0; CAVE; 10.1016/j.cpc.2010.08.032 AEHC_v2_0; CAVE-CL, CAVE C; 10.1016/j.cpc.2014.12.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/77fpb46t4d.1
title: UNIDFT: A package of optimized discrete fourier transforms

description: Abstract We present a package of FORTRAN 77 subprograms to compute the discrete Fourier transform of one-dimensional data sets. A large collection of specialized modules, assembled in a top-down scheme, guarantees high flexibility and efficiency. Comparative timings are given. Title of program: UNIDFT Catalogue Id: AAXR_v1_0 Nature of problem We present a package of FORTRAN 77 subprograms to compute the discrete Fourier transform of one-dimensional data sets. A large collection of specialized modules, assembled in a top-down scheme, guarantees high flexibility and efficiency. Comparative timings are given. Versions of this program held in the CPC repository in Mendeley Data AAXR_v1_0; UNIDFT; 10.1016/0010-4655(87)90071-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/9nntfjm4mm.1
title: Approximation formula and algol program of the Lorentz-invariant momentum-space integral for particles of equal masses

description: Title of program: LIMS Catalogue Id: AAUE_v1_0 Nature of problem In high-energy particle reactions the transition probability can be written as the product of some squared transition-matrix element and the volume of momentum space of the outgoing particles. The statistical hypothesis means putting this matrix element independent of the individual particles' momenta, so that the transition probability is proportional to some momentum space integral. This idea, with due modifications, has proved rather useful in describing particle production spectra and in pro ... Versions of this program held in the CPC repository in Mendeley Data AAUE_v1_0; LIMS; 10.1016/0010-4655(73)90101-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/fjwbskspbm.1
title: An interactive computer-graphics-based processor for boundary element modelling of electromagnetic scattering by thin conducting wires

description: Abstract The method of moments, in the form of a boundary element method, has been widely applied to problems of electromagnetic scattering and radiation. The piecewise-sinusoid thin-wire antenna code developed by Richmond is reliable, efficient, and well-tested. This paper describes a personal-computer-based interactive pre- and post-processor code developed by the authors, which can be used to easily prepare data required for use with the Richmond code. All geometrical data is entered graphically, a... Title of program: CAROT VERSION 3.0 Catalogue Id: ABJL_v1_0 Versions of this program held in the CPC repository in Mendeley Data ABJL_v1_0; CAROT VERSION 3.0; 10.1016/0010-4655(89)90137-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/fpnz73fcfy.1
title: Tensor LEED I: A technique for high speed surface structure determination by low energy electron diffraction. TLEED1

description: Abstract We present the theory and implementation of the new Tensor LEED technique for the rapid calculation of LEED I/V spectra. A complex trial surface structure is considered as a distortion of a (simpler) reference surface. A first order perturbation theory is developed by which the changes in the I/V spectra of the reference surface introduced by this distortion can be rapidly calculated. In this paper we describe the first part of the computer program package which implements the Tensor LEED tec... Title of program: TLEED1 Catalogue Id: ABHN_v1_0 Nature of problem Rapid calculation of LEED I/V spectra from complex and reconstructed surfaces. Versions of this program held in the CPC repository in Mendeley Data ABHN_v1_0; TLEED1; 10.1016/0010-4655(89)90039-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/gfbyps2896.1
title: A vector code for the numerical simulation of cosmic strings and flux vortices in superconductors on the ETA-10

description: Abstract We present a FORTRAN-77 code for the simulation of the dynamical interactions of cosmic strings. This code also simulates the interactions of tubes of magnetic flux trapped in a superconducting material. The code has been written to take advantage of the vector architecture and data motion features of the ETA-10 supercomputer; however, it is written entirely in standard FORTRAN-77 so that it is quite portable and may also be run on scalar machines for testing and development. Title of program: VX Catalogue Id: ABJD_v1_0 Nature of problem Simulation of the motion of topological defects in the early universe or tubes of magnetic flux in a superconductor. Versions of this program held in the CPC repository in Mendeley Data ABJD_v1_0; VX; 10.1016/0010-4655(89)90091-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/h552f4wnjv.1
title: A determinant based full configuration interaction program

description: Abstract The program FCI solves the Full Configuration Interaction (Full CI) problem of quantum chemistry, in which the electronic Schrödinger equation is solved exactly within a given one particle basis set. The Slater determinant based algorithm leads to highly efficient implementation on a vector computer, and has enabled Full CI calculations of dimension more than 10^7 to be performed. Title of program: FCI Catalogue Id: ABHV_v1_0 Nature of problem Benchmark calculations for quantum chemistry. Versions of this program held in the CPC repository in Mendeley Data ABHV_v1_0; FCI; 10.1016/0010-4655(89)90033-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/km9xhb7d86.1
title: VIASKL: A computer program to evaluate the liquid scintillation counting efficiency and its associated uncertainty for K-L-atomic shell electron-capture nuclides

description: Title of program: VIASKL Catalogue Id: AATN_v1_0 Nature of problem The accurate calibration of electron-capture nuclides by liquid- scintillation counting requires a knowledge of the counting efficiency. This efficiency can be calculated as a function of the figure of merit using a model - based on an in depth analysis of the detection processes involved. The influence of the uncertainties of the atomic parameters is taken into account in order to state the confidence limits of the predicted efficiency. Versions of this program held in the CPC repository in Mendeley Data AATN_v1_0; VIASKL; 10.1016/0010-4655(87)90028-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/n68bg3nwcr.1
title: Single particle calculations for a Woods–Saxon potential with triaxial deformations, and large Cartesian oscillator basis (new version code)

description: Abstract We present a new version of the computer program which solves the Schrödinger equation of the stationary states for an average nuclear potential of Woods-Saxon type. In this work, we take specifically into account triaxial (i.e. ellipsoidal) nuclear surfaces. The deformation is specified by the usual Bohr parameters. The calculations are carried out in two stages. In the first, one calculates the representative matrix of the Hamiltonian in the Cartesian oscillator basis. In the second stage o... Title of program: Triaxial2007 Catalogue Id: ADSK_v2_0 Nature of problem The Single particle energies and the single particle wave functions are calculated from one-body Hamiltonian including a central field of Woods-Saxon type, a spin-orbit interaction, and the Coulomb potential for the protons. We consider only ellipsoidal (triaxial) shapes. The deformation of the nuclear shape is fixed by the usual Bohr parameters (Β, Γ) . Versions of this program held in the CPC repository in Mendeley Data ADSK_v1_0; Triaxial; 10.1016/S0010-4655(03)00464-8 ADSK_v2_0; Triaxial2007; 10.1016/j.cpc.2007.02.096 ADSK_v3_0; Triaxial2014; 10.1016/j.cpc.2014.07.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/x55ydt2hw3.1
title: Magnetic field, vector potential and their derivatives due to currents in closed polygons of wire

description: Title of program: BWIRE Catalogue Id: AARP_v1_0 Nature of problem The program evaluates the magnetic field, the magnetic vector potential, and their partial derivatives for two types of magnetic sources: (1) current-carrying straight wire of finite length and (2) current-carrying closed polygon (not necessarily plane) consisting of three or more straight wires of finite length. Versions of this program held in the CPC repository in Mendeley Data AARP_v1_0; BWIRE; 10.1016/0010-4655(82)90034-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/3vjmrvmppg.1
title: SARAH 3.2: Dirac gauginos, UFO output, and more

description: Abstract SARAH is a Mathematica package optimized for the fast, efficient and precise study of supersymmetric models beyond the MSSM: a new model can be defined in a short form and all vertices are derived. This allows SARAH to create model files for FeynArts/FormCalc, CalcHep/CompHep and WHIZARD/O’Mega. The newest version of SARAH now provides the possibility to create model files in the UFO format which is supported by MadGraph 5, MadAnalysis 5, GoSam, and soon by Herwig++. Furthermore, SARAH also c... Title of program: SARAH Catalogue Id: AEIB_v2_0 Nature of problem To use Madgraph for new models it is necessary to provide the corresponding model files which include all information about the interactions of the model. However, the derivation of the vertices for a given model and putting those into model files which can be used with Madgraph is usually very time consuming. Dirac gauginos are not present in the minimal supersymmetric standard model (MSSM) or many extensions of it. Dirac mass terms for vector superfields lead to new structures in the supersymm ... Versions of this program held in the CPC repository in Mendeley Data AEIB_v1_0; SARAH; 10.1016/j.cpc.2010.11.030 AEIB_v2_0; SARAH; 10.1016/j.cpc.2013.02.019 AEIB_v2_1; SARAH; 10.1016/j.cpc.2013.06.021 AEIB_v3_0; SARAH; 10.1016/j.cpc.2014.02.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/gkmm9dbknc.1
title: Algebraic manipulation of the states associated with the U(5) ⊃ O(5) ⊃ O(3) chain of groups: orthonormalization and matrix elements

description: Abstract A collection of procedures able to perform algebraic manipulations for the orthonormalization and for the calculation of matrix elements between the states associated with the U(5) ⊃ O(5) ⊃ O(3) chain of groups is presented. These procedures combine both the exact- and the bigfloat-arithmetic modes and thus return arbitrarily accurate results; this is particularly relevant to the Gram-Schmidt orthonormalization, where strong cancellations usually pose serious problems in all floating-point im... Title of program: PHIMANIP Catalogue Id: ABJA_v1_0 Nature of problem Group theoretical ideas and, in particular, states associated with the U(5) include O(5) include O(3) chain of groups are widely used to describe properties of nuclei, both within the framework of the Interacting Boson Approximation and of the geometric collective models of the Frankfurt group. Among the many processes and properties this chain has been applied to, prominent are the low-energy nuclear spectra, Coulomb excitation and medium-energy proton scattering, and the photoabsorption of the ... Versions of this program held in the CPC repository in Mendeley Data ABJA_v1_0; PHIMANIP; 10.1016/0010-4655(89)90094-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/hn3g755mw6.1
title: A program for the generation of artificial bubble chamber events

description: Title of program: GAT Catalogue Id: AAUC_v1_0 Nature of problem To simulate the output of bubble chamber measurements, with particular reference to the new large bubble chambers. Versions of this program held in the CPC repository in Mendeley Data AAUC_v1_0; GAT; 10.1016/0010-4655(72)90061-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/ny7vxyxd7s.1
title: BCVEGPY: an event generator for hadronic production of the B c meson

description: Abstract We have written a Fortran program BCVEGPY, which is an event generator for the hadronic production of the B_cmeson through the dominant hard subprocess gg→B_c (B_c *)+b+c̄. To achieve a compact program, we have written the amplitude of the subprocess with the particle helicity technique and made it as symmetric as possible, by decomposing the gluon self couplings and then applying the symmetries. To check the program, various cross sections of the subprocess have been computed numerically a... Title of program: BCVEGPY Catalogue Id: ADTJ_v1_0 Nature of problem Hadronic production of B c meson. Versions of this program held in the CPC repository in Mendeley Data ADTJ_v1_0; BCVEGPY; 10.1016/j.cpc.2004.02.005 ADTJ_v2_0; BCVEGPY; 10.1016/j.cpc.2005.09.008 ADTJ_v2_1; BCVEGPY2.1; 10.1016/j.cpc.2006.07.014 ADTJ_v2_2; BCVEGPY2.1a; 10.1016/j.cpc.2011.08.024 ADTJ_v2_3; BCVEGPY2.2; 10.1016/j.cpc.2015.07.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pypn5j3rwj.1
title: Morang — A computer program designed to aid in the determinations of crystal morphology

description: Abstract A simple Fortran program (MORANG) designed to help in determinations of crystal morphology is described. The program allows not only the calculation of the angles between crystal planes and directions but also the identification of the morphologically important forms according to interplanar spacing. A brief outline of the principles behind the calculations is given along with a description of the program and its operation. Title of program: MORANG Catalogue Id: ABFA_v1_0 Nature of problem It is often necessary to compare measured interfacial angles with calculated interplanar angles in order to determine the morphology of a crystal. Versions of this program held in the CPC repository in Mendeley Data ABFA_v1_0; MORANG; 10.1016/0010-4655(88)90155-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/rfkdwgnwx4.1
title: Single particle calculations for a Woods–Saxon potential with triaxial deformations, and large Cartesian oscillator basis

description: Abstract We present a computer program which solves the Schrodinger equation of the stationary states for an average nuclear potential of Woods–Saxon type. In this work, we take specifically into account triaxial (i.e. ellipsoidal) nuclear surfaces. The deformation is specified by the usual Bohr parameters. The calculations are carried out in two stages. In the first, one calculates the representative matrix of the Hamiltonian in the Cartesian oscillator basis. In the second stage one diagonalizes thi... Title of program: Triaxial Catalogue Id: ADSK_v1_0 Nature of problem The single particle energies and the single particle wave functions are calculated from one-body Hamiltonian including a central field of Woods-Saxon type, a spin-orbit interaction, and the Coulomb potential for the protons. We consider only ellipsoidal (triaxial) shapes. The deformation of the nuclear shape is fixed by the usual Bohr parameters (Β, γ). Versions of this program held in the CPC repository in Mendeley Data ADSK_v1_0; Triaxial; 10.1016/S0010-4655(03)00464-8 ADSK_v2_0; Triaxial2007; 10.1016/j.cpc.2007.02.096 ADSK_v3_0; Triaxial2014; 10.1016/j.cpc.2014.07.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)