cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/58g5twtnxj.1
title: SPECFIT — an interactive package for Mössbauer spectra fitting with personal computers

description: Abstract SPECFIT is an interactive package that performs fitting of Mössbauer spectra on IBM-PC/AT compatible personal computers, SPECFIT implements a recently developed modified Gauss-Newton algorithm, includes a spectra calibration task and offers multiple graphical facilities. All functions are performed by means of a command language and predefined command sequences can be used. Title of program: SPECFIT Catalogue Id: ACGF_v1_0 Nature of problem This package performs fitting of transmission Mossbauer spectra on personal computers by using Lorentzian peaks and a parabolic baseline. Versions of this program held in the CPC repository in Mendeley Data ACGF_v1_0; SPECFIT; 10.1016/0010-4655(92)90138-O This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/79b5kp6dht.1
title: Pure spin-angular momentum coefficients for non-scalar one-particle operators in jj-coupling

description: Abstract A revised program for generating the spin-angular coefficients in relativistic atomic structure calculations is presented. When compared with our previous version [G. Gaigalas, S. Fritzsche and I.P. Grant, Comput. Phys. Comm. 139 (2001) 263], the new version of the Anco program now provides these coefficients for both, scalar as well as non-scalar one-particle operators as they arise frequently in the study of transition probabilities, photoionization and electron capture processes, the align... Title of program: ANCO(2) Catalogue Id: ADOO_v2_0 [ADQO] Nature of problem The matrix elements of a one-electron tensor operator A^k of (any) rank k with respect to a set of configuration state functions (CSF) |gammaiJiPi&gt; can be written as Sigmaij(tij^k(ab)(a|A^k|b)) where the spin-angular coefficients tij^k(ab) are independent of the operator A^k; i, j are CSF labels and a, b specify the interacting orbitals. A combination of second-quantization and quasispin methods has been utilized in order to derive and to obtain these angular coefficients for one-electro ... Versions of this program held in the CPC repository in Mendeley Data ADOO_v1_0; ANCO; 10.1016/S0010-4655(01)00213-2 ADOO_v2_0; ANCO(2); 10.1016/S0010-4655(02)00589-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8nhfv6fccm.1
title: An R -matrix package for coupled-channel problems in nuclear physics

description: Abstract We present an R -matrix Fortran package to solve coupled-channel problems in nuclear physics. The basis functions are chosen as Lagrange functions, which permits simple calculations of the matrix elements. The main input is the coupling potentials at some nucleus–nucleus distances, specified by the program. The program provides the collision matrix and, optionally, the associated wave function. The present method deals with open and closed channels simultaneously, without numerical instabilit... Title of program: rmatrix Catalogue Id: AEYP_v1_0 Nature of problem Solving coupled-channel problems for positive energies; the package provides the collision matrix and the associated wave function for given energy, spin and parity. Versions of this program held in the CPC repository in Mendeley Data AEYP_v1_0; rmatrix; 10.1016/j.cpc.2015.10.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/c4gk4k7kr4.1
title: Resonant or bound state solution of the Schrödinger equation in deformed or spherical potential

description: Title of program: PSEUDO Catalogue Id: ACDZ_v1_0 Nature of problem Purely outgoing solution of the one-particle Schrodinger equation is searched in special cases. The program PSEUDO (Potential Separable Expansion for Unbound Deformed Orbits) either calculates single particle resonant or bound state energies and wave functions in an axially or spherically symmetric potential or gives the well-depths of the potential belonging to a prescribed energy value (Sturmian problem). Versions of this program held in the CPC repository in Mendeley Data ACDZ_v1_0; PSEUDO; 10.1016/0010-4655(85)90018-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/df9v5kbxkz.1
title: Computer assistance in the analysis of molecular spectra I. Rotational structure of high resolution singlet-singlet bands

description: Title of program: ASYROT Catalogue Id: ACDS_v1_0 Nature of problem The rotational structures of vibrational and vibronic bands of asymmetric rotor molecules often exhibit in excess of 1000 assigned frequencies. The determination of the parameters of the model Hamiltonian by a least-squares fit of calculated to observed frequencies requires the aid of computer calculations. Versions of this program held in the CPC repository in Mendeley Data ACDS_v1_0; ASYROT; 10.1016/0010-4655(85)90048-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/gbv6pcws7g.1
title: Simple, accurate, and efficient implementation of 1-electron atomic time-dependent Schrödinger equation in spherical coordinates

description: Abstract Modelling atomic processes in intense laser fields often relies on solving the time-dependent Schrödinger equation (TDSE). For processes involving ionisation, such as above-threshold ionisation (ATI) and high-harmonic generation (HHG), this is a formidable task even if only one electron is active. Several powerful ideas for efficient implementation of atomic TDSE were introduced by H.G. Muller some time ago (Muller, 1999), including: separation of Hamiltonian terms into tri-diagonal parts; im... Title of program: SCID-TDSE: Time-dependent solution of 1-electron atomic Schrödinger equation in strong laser fields. Catalogue Id: AEYM_v1_0 Nature of problem Time propagation of non-relativistic 1-electron Schrödinger equation for a central potential, under the influence of a long-wavelength laser field treated in the velocity-gauge dipole approximation. Versions of this program held in the CPC repository in Mendeley Data AEYM_v1_0; SCID-TDSE: Time-dependent solution of 1-electron atomic Schrödinger equation in strong laser fields.; 10.1016/j.cpc.2015.10.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/hxx37h5gyb.1
title: Automatic code generation in density functional theory

description: Abstract We present a program, dfauto, that uses automatic code generation to produce Fortran code and LATEX documentation for implementing density functionals in a Kohn–Sham program. The user provides the formulae that define the density functional and dfauto produces Fortran to evaluate the exchange-correlation kernel on an integration grid, along with the gradients necessary for Kohn–Sham calculations. The program is implemented in Bourne shell and Maple. Title of program: dfauto Catalogue Id: ADNY_v1_0 Nature of problem Density functional theory of electronic structure. Versions of this program held in the CPC repository in Mendeley Data ADNY_v1_0; dfauto; 10.1016/S0010-4655(01)00148-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/kr5x6chm8j.1
title: Skew — Program for calculation of the electron scattering amplitudes on an atomic potential using spin-orbit relativistic correction

description: Title of program: SKEW Catalogue Id: ACDU_v1_0 Nature of problem Skew-scattering is an antisymmetric electron scattering. Along an inhomogeneous electrical field an electron receives a perpendicular force whose sign depends on the spin direction. Using DWBA theory it is possible to compute the scattering amplitude of the electron on an atomic potential which is muffin-tin like. Versions of this program held in the CPC repository in Mendeley Data ACDU_v1_0; SKEW; 10.1016/0010-4655(85)90020-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/np4xtbv4kt.1
title: Real-time Java simulations of multiple interference dielectric filters

description: Abstract An interactive Java applet for real-time simulation and visualization of the transmittance properties of multiple interference dielectric filters is presented. The most commonly used interference filters as well as the state-of-the-art ones are embedded in this platform-independent applet which can serve research and education purposes. The Transmittance applet can be freely downloaded from the site http://cpc.cs.qub.ac.uk. Title of program: Transmittance Catalogue Id: AEBQ_v1_0 Nature of problem Sophisticated wavelength selective multiple interference filters can include some tens or even hundreds of dielectric layers. The spectral response of such a stack is not obvious. On the other hand, there is a strong demand from application designers and students to get a quick insight into the properties of a given filter. Versions of this program held in the CPC repository in Mendeley Data AEBQ_v1_0; Transmittance; 10.1016/j.cpc.2008.07.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/nz8hbn82hb.1
title: (θ, δ) uniform-scale chromaticity diagram

description: Abstract The non-uniformity of scale in the usual chromaticity diagrams is a very old problem in colour measurements. This program computes the transformation from the CIE 1931 (x, y) chromaticity diagram to the recent uniform scale (θ, δ) diagram and vice-versa. Moreover the program evaluates the most important colorimetric quantities for a comparison with the experimental data. Finally the chromatic gamut needed for TV applications is shown. Title of program: COLORJND Catalogue Id: ACGD_v1_0 Nature of problem Realization of a uniform scale chromaticity diagram starting from a tristimulus space with non zero curvature. Versions of this program held in the CPC repository in Mendeley Data ACGD_v1_0; COLORJND; 10.1016/0010-4655(92)90133-J This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ty9hrpwxvm.1
title: Next-to-minimal SOFTSUSY

description: Abstract We describe an extension to the SOFTSUSY program that provides for the calculation of the sparticle spectrum in the Next-to-Minimal Supersymmetric Standard Model (NMSSM), where a chiral superfield that is a singlet of the Standard Model gauge group is added to the Minimal Supersymmetric Standard Model (MSSM) fields. Often, a ℤ_3symmetry is imposed upon the model. SOFTSUSY can calculate the spectrum in this case as well as the case where general ℤ_3violating (denoted as ℤ_3 ) terms are add... Title of program: SOFTSUSY Catalogue Id: ADPM_v4_0 Nature of problem Calculating supersymmetric particle spectrum and mixing parameters in the next-to-minimal minimal supersymmetric standard model. The solution to the renormalisation group equations must be consistent with boundary conditions on supersymmetry breaking parameters, as well as on the weak-scale boundary condition on gauge couplings, Yukawa couplings and the Higgs potential parameters. Versions of this program held in the CPC repository in Mendeley Data ADPM_v1_0; SOFTSUSY; 10.1016/S0010-4655(01)00460-X ADPM_v2_0; SOFTSUSY v3.0; 10.1016/j.cpc.2009.09.015 ADPM_v3_0; SOFTSUSY; 10.1016/j.cpc.2011.11.024 ADPM_v4_0; SOFTSUSY; 10.1016/j.cpc.2014.04.015 ADPM_v5_0; SOFTSUSY; 10.1016/j.cpc.2014.12.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/w43rdsfm46.1
title: GPU-accelerated adjoint algorithmic differentiation

description: Abstract Many scientific problems such as classifier training or medical image reconstruction can be expressed as minimization of differentiable real-valued cost functions and solved with iterative gradient-based methods. Adjoint algorithmic differentiation (AAD) enables automated computation of gradients of such cost functions implemented as computer programs. To backpropagate adjoint derivatives, excessive memory is potentially required to store the intermediate partial derivatives on a dedicated da... Title of program: AD-GPU Catalogue Id: AEYX_v1_0 Nature of problem Gradients are required for many optimization problems, e.g. classifier training or nonlinear image reconstruction. Often, the function, of which the gradient is required, can be implemented as a computer program. Then, algorithmic differentiation methods can be used to compute the gradient. Depending on the approach this may result in excessive requirements of computational resources, i.e. memory and arithmetic computations. GPUs provide massive computational resources but require special consid ... Versions of this program held in the CPC repository in Mendeley Data AEYX_v1_0; AD-GPU; 10.1016/j.cpc.2015.10.027 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/wyfx4s9gyv.1
title: ATUS-PRO: A FEM-based solver for the time-dependent and stationary Gross–Pitaevskii equation

description: Abstract ATUS-PRO is a solver-package written in C++ designed for the calculation of numerical solutions of the stationary- and the time dependent Gross–Pitaevskii equation for local two-particle contact interaction utilising finite element methods. These are implemented by means of the deal.II library (Bangerth et al., 0000) [1], (Bangerth et al., 2007) [2]. The code can be used in order to perform simulations of Bose–Einstein condensates in gravito-optical surface traps, isotropic and full anisotr... Title of program: ATUS-PRO Catalogue Id: AEZD_v1_0 Nature of problem Solving the Gross-Pitaevskii equation for Bose-Einstein condensates in external traps. Stationary solutions: computation of ground- as well as excited states. Real time propagation: calculation of time dependent solutions. Versions of this program held in the CPC repository in Mendeley Data AEZD_v1_0; ATUS-PRO; 10.1016/j.cpc.2015.12.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.5281/zenodo.3564257
title: TESS-AUGUST-2019

description: Measurements taken by the European Photometer Network (Project STARS4ALL). August 2019
DOI: 10.17632/34rmn7tnfx.1
title: Fast eigensolver for dense real-symmetric matrices

description: Abstract A new eigensolver for dense real-symmetric matrices resulting from upgrading and combining previous programs is tested for matrices of orders 100 to 2000 on Cray YMP, Pentium, Mips R1×000 and Dec Alpha 21×64 single processors. Comparisons of execution times with the latest versions (November 1999) of LAPACK routines are quite favorable, by a factor of two in most cases, while requiring only one half as much memory and no special installation. Title of program: HQRII1 Catalogue Id: ADOP_v1_0 Nature of problem Solving eigenproblems is a widespread technique in engineering and basic sciences, as manifested by more than 400 paper titles carrying the word eigenvalue or eigenvector in the last two years. Versions of this program held in the CPC repository in Mendeley Data ADOP_v1_0; HQRII1; 10.1016/S0010-4655(01)00215-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/36htmm4b53.1
title: Gauss–Legendre and Chebyshev quadratures for singular integrals

description: Abstract Exact expressions are presented for efficient computation of the weights in Gauss–Legendre and Chebyshev quadratures for selected singular integrands. The singularities may be of Cauchy type, logarithmic type or algebraic-logarithmic end-point branching points. We provide Fortran 90 routines for computing the weights for both the Gauss–Legendre and the Chebyshev (Fejér-1) meshes whose size can be set by the user. Title of program: SINGQUAD Catalogue Id: AEBR_v1_0 Nature of problem Program provides Gauss-Legendre and Chebyshev (Fejér-1) weights for various singular integrands Versions of this program held in the CPC repository in Mendeley Data AEBR_v1_0; SINGQUAD; 10.1016/j.cpc.2008.07.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3dp7njnv7z.1
title: MassToMI—A Mathematica package for an automatic Mass Insertion expansion

description: Abstract We present a Mathematica package designed to automatize the expansion of transition amplitudes calculated in the mass eigenstates basis (i.e. expressed in terms of physical masses and mixing matrices) into series of “mass insertions”, defined as off-diagonal entries of mass matrices in Lagrangian before diagonalization and identification of the physical states. The algorithm implemented in this package is based on the general “Flavor Expansion Theorem” proven in Dedes et al. (2015). The suppl... Title of program: MassToMI v1.0 Catalogue Id: AEZF_v1_0 Nature of problem Automatized expansion of QFT transition amplitude calculated in mass eigenstates basis into power series of off-diagonal elements of mass matrices of the interaction basis Lagrangian. Versions of this program held in the CPC repository in Mendeley Data AEZF_v1_0; MassToMI v1.0; 10.1016/j.cpc.2015.12.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/42d7m52ytk.1
title: Solving the Schrödinger equation for bound states

description: Title of program: SCR2 Catalogue Id: ACDQ_v1_0 Nature of problem SCR2 calculates energy levels and wave functions of the rotational symmetric Schrodinger equation for a given potential using a simple and accurate method. Versions of this program held in the CPC repository in Mendeley Data ACDQ_v1_0; SCR2; 10.1016/0010-4655(85)90005-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/4zyt3g82cn.1
title: EtabFDC: An η b event generator in hadroproduction at LHC

description: Abstract The EtabFDC is a matrix-element event generator package for η_bhadroproduction at LHC. It generates p p → η_bX events for all possible parton-level 2 → 2 leading-order processes with three commonly used η_bdecay channels being implemented. The Pythia interface is used for parton-shower and hadronization to obtain the hadronic events. The FORTRAN codes of this package are generated by FDC (Feynman Diagram Calculation) system automatically. Title of program: EtabFDC (Version 1.01) Catalogue Id: AEBV_v1_0 Nature of problem This package generates pp → Η b X events for partonic 2 → 2 tree-level processes with implementing three Η b decay channels. It then interfaces with PYTHIA for parton-shower and hadronization to obtain the hadronic events. Versions of this program held in the CPC repository in Mendeley Data AEBV_v1_0; EtabFDC (Version 1.01); 10.1016/j.cpc.2008.08.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7c3j5xhxg6.1
title: APACIC++ 1.0 A PArton Cascade In C++

description: Abstract APACIC++ is a Monte Carlo event-generator dedicated for the simulation of electron–positron annihilations into jets. Within the framework of APACIC++, the emergence of jets is identified with the perturbative production of partons as governed by corresponding matrix elements. In addition to the build-in matrix elements describing the production of two and three jets, further programs can be linked allowing for the simultaneous treatment of higher numbers of jets. APACIC++ hosts a new approach... Title of program: APACIC++, version 1.0 Catalogue Id: ADNE_v1_0 Nature of problem With rising energies, the final state in high-energy electron positron-annihilations becomes increasingly complex. The number of jets as well as the number of observable particles, leptons, hadrons and photons, increases drastically and prevents any analytical prediction of the full final state. In addition, the transformation of the partons of perturbative quantum field theory into the experimentally observable hadrons is so far not understood on a quantitative level. Both obstacles prevent any ... Versions of this program held in the CPC repository in Mendeley Data ADNE_v1_0; APACIC++, version 1.0; 10.1016/S0010-4655(00)00201-0 ADNE_v2_0; <b>APACIC++</b>, <i>version</i> 2.0; 10.1016/j.cpc.2005.11.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7w57rsgyhp.1
title: A Monte Carlo program for generating hadronic final states in electron-positron annihilations

description: Title of program: EPOS Catalogue Id: ACDM_v1_0 Nature of problem High energy electron-positron annihilations, at present investigated at PETRA and PEP and in the near future at SLC and LEP, have shown the production of a large number of particles in the final state (30 or 40 particles are not uncommon at W = 35 GeV). The complexity of this phenomenon needs a theoretical frame-work for describing and understanding the basic physical mechanism involved. The present program is an event generator of hadronic final states based on the Fire-String theory and has be ... Versions of this program held in the CPC repository in Mendeley Data ACDM_v1_0; EPOS; 10.1016/0010-4655(85)90066-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8cf6bnhg9r.1
title: LQGENEP: a leptoquark generator for ep scattering ☆

description: Abstract LQGENEP is a Leptoquark (LQ) generator for electron/positron–proton scattering which simulates processes involving LQ production and exchange using the Büchmuller–Rückl–Wyler effective model. The model is based on the most general Lagrangian compatible with the Standard Model symmetries and conserving lepton and baryon numbers. The generated LQs can have coupling with quarks and leptons belonging to any generation, allowing also the simulation of lepton flavor violating processes with a μ or ... Title of program: LQGENEP Catalogue Id: ADOY_v1_0 Nature of problem A leptoquark generator in electron/positron-proton scattering is presented. The generator allows to simulate leptoquark mediated processes involving any quark generation in the initial and final state and any lepton generation in the final state. Versions of this program held in the CPC repository in Mendeley Data ADOY_v1_0; LQGENEP; 10.1016/S0010-4655(01)00295-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8h7m89p32r.1
title: A LONE code for the sparse control of quantum systems

description: Abstract In many applications with quantum spin systems, control functions with a sparse and pulse-shaped structure are often required. These controls can be obtained by solving quantum optimal control problems with ^(L1)-penalized cost functionals. In this paper, the MATLAB package LONE is presented aimed to solving ^(L1)-penalized optimal control problems governed by unitary-operator quantum spin models. This package implements a new strategy that includes a globalized semi-smooth Krylov-Newton ... Title of program: LONE Catalogue Id: AEYV_v1_0 Nature of problem A semi-smooth Newton scheme for solving quantum spin- 12 sparse optimal control problems. Versions of this program held in the CPC repository in Mendeley Data AEYV_v1_0; LONE; 10.1016/j.cpc.2015.10.028 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)