cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/3s6ds7636n.1
title: PArthENoPE: Public algorithm evaluating the nucleosynthesis of primordial elements

description: Abstract We describe a program for computing the abundances of light elements produced during Big Bang Nucleosynthesis which is publicly available at http://parthenope.na.infn.it/. Starting from nuclear statistical equilibrium conditions the program solves the set of coupled ordinary differential equations, follows the departure from chemical equilibrium of nuclear species, and determines their asymptotic abundances as function of several input cosmological parameters as the baryon density, the number... Title of program: PArthENoPE Catalogue Id: AEAV_v1_0 Nature of problem Computation of yields of light elements synthesized in the primordial universe. Versions of this program held in the CPC repository in Mendeley Data AEAV_v1_0; PArthENoPE; 10.1016/j.cpc.2008.02.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/47gffp8ftr.1
title: Monte Carlo phase space evaluation

description: Abstract A new, efficient method of generating Monte Carlo phase space integrals for multi-particle systems is derived. By using the analytically exact integrals for zero-mass particles as a comparison function, we generate the integrals for massive particles with an extremely high efficiency. We thus can generate unit weight events, simulating actual experimental data. The events are generated in two distinct steps. First, effective masses, conserving energy and momentum are generated. Next, the effe... Title of program: NUPHAZ Catalogue Id: ACGJ_v1_0 Nature of problem Generation of multiparticle events distributed randomly and uniformly in Lorentz-invariant phase space. Versions of this program held in the CPC repository in Mendeley Data ACGJ_v1_0; NUPHAZ; 10.1016/0010-4655(92)90183-Y This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/5g3f8gkbr7.1
title: Integrating products of Bessel functions with an additional exponential or rational factor

description: Abstract We provide two Matlab programs to compute integrals of the formunderover(∫, 0, ∞) e ^(- c x)x ^munderover(∏, i = 1, k) J _(νi)(a _ix) d x and underover(∫, 0, ∞) frac(x ^m , r ^2+ x ^2 ) underover(∏, i = 1, k) J _(νi)(a _ix) d x with J _(νi)... Title of program: BESSELINTR, BESSELINTC Catalogue Id: AEAH_v1_0 Nature of problem The problem consists in integrating an arbitrary product of Bessel functions with an additional rational or exponential factor over a semi-infinite interval. Difficulties arise from the irregular oscillatory behaviour and the possible slow decay of the integrand, which prevents truncation at a finite point. Versions of this program held in the CPC repository in Mendeley Data AEAH_v1_0; BESSELINTR, BESSELINTC; 10.1016/j.cpc.2007.11.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/62twjjh3f9.1
title: ICCG3: Subprograms for the solution of a linear symmetric matrix equation arising from A 7, 15, 19 or 27 point 3d discretization

description: Title of program: ICCG3 Catalogue Id: ACEX_v1_0 Nature of problem Elliptic and parabolic partial differential equations which arise in plasma physics applications (as well as in others) are solved in three dimensions. Plasma diffusion, equilibria, and phase space transport (Fokker-Planck equation) have been treated by similar methods in two dimensions using the codes ICCG2 and ILUCG2. These problems share the common feature of being stiff and requiring implicit solution techniques. Sometimes, the resulting matrix equations are symmetric; we solve them here wit ... Versions of this program held in the CPC repository in Mendeley Data ACEX_v1_0; ICCG3; 10.1016/0010-4655(83)90122-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7r2j5snfp5.1
title: MATAD: a program package for the computation of MAssive TADpoles

description: Abstract In the recent years there has been an enormous development in the evaluation of higher order quantum corrections. An essential ingredient in the practical calculations is provided by vacuum diagrams, i.e. integrals without external momenta. In this paper a program package is described which can deal with one-, two-, and three-loop vacuum integrals with one non-zero mass parameter. The principle structure is introduced and the main parts of the package are described in detail. Explicit example... Title of program: MATAD Catalogue Id: ADNG_v1_0 Nature of problem Multi-loop integrals are needed for the evaluation of quantum corrections. An important class of loop diagrams is covered by so-called vacuum integrals which have no external momentum. MATAD can analytically compute those one-, two- and three-loop vacuum integrals where one mass scale is present. Versions of this program held in the CPC repository in Mendeley Data ADNG_v1_0; MATAD; 10.1016/S0010-4655(00)00204-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/93wtpgdgkg.1
title: A computer code for calculations in the algebraic collective model of the atomic nucleus

description: Abstract AA Maple code is presented for algebraic collective model (ACM) calculations. The ACM is an algebraic version of the Bohr model of the atomic nucleus, in which all required matrix elements are derived by exploiting the model's SU(1,1)×SO(5) dynamical group. This paper reviews the mathematical formulation of the ACM, and serves as a manual for the code. The code enables a wide range of model Hamiltonians to be analysed. This range includes essentially all Hamiltonians that are rational function... Title of program: ACM Catalogue Id: AEYO_v1_0 Nature of Problem The calculation of energy eigenvalues, transition rates and amplitudes of user specified Hamiltonians in the Bohr model of the atomic nucleus. Versions of this program held in the CPC repository in Mendeley Data AEYO_v1_0; ACM ;10.1016/j.cpc.2015.10.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/gdzhtj6h2b.1
title: PENGEOM—A general-purpose geometry package for Monte Carlo simulation of radiation transport in material systems defined by quadric surfaces

description: Abstract The Fortran subroutine package pengeom provides a complete set of tools to handle quadric geometries in Monte Carlo simulations of radiation transport. The material structure where radiation propagates is assumed to consist of homogeneous bodies limited by quadric surfaces. The pengeom subroutines (a subset of the penelope code) track particles through the material structure, independently of the details of the physics models adopted to describe the interactions. Although these subroutines ar... Title of program: Pengeom Catalogue Id: AEYH_v1_0 Nature of problem The Fortran subroutines perform all geometry operations in Monte Carlo simulations of radiation transport with arbitrary interaction models. They track particles through material systems consisting of homogeneous bodies limited by quadric surfaces. Particles are moved in steps (free flights) of a given length, which is dictated by the simulation program, and are halted when they cross an interface between media of different compositions or when they enter selected bodies. Versions of this program held in the CPC repository in Mendeley Data AEYH_v1_0; Pengeom; 10.1016/j.cpc.2015.09.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/hjsgd3c52b.1
title: Delta - a computer program to analyze gamma-gamma angular correlations from unaligned states

description: Title of program: DELTA Catalogue Id: ACCL_v1_0 Nature of problem The measurement of gamma-gamma angular correlations from radioactive decay and from thermal-neutron capture is an important tool in determining spins of levels and multipole mixing ratios of gamma-ray transitions. Versions of this program held in the CPC repository in Mendeley Data ACCL_v1_0; DELTA; 10.1016/0010-4655(84)90056-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/kzc4pfddwb.1
title: A resistive magnetohydrodynamics solver using modern C++ and the Boost library

description: Abstract In this paper we describe the implementation of our C++ resistive magnetohydrodynamics solver. The framework developed facilitates the separation of the code implementing the specific numerical method and the physical model from the handling of boundary conditions and the management of the computational domain. In particular, this will allow us to use finite difference stencils which are only defined in the interior of the domain (the boundary conditions are handled automatically). We will di... Title of program: cppmhd Catalogue Id: AFAH_v1_0 Nature of problem An approximate solution to the equations of resistive magnetohydrodynamics for a given initial value and given boundary conditions is computed. Versions of this program held in the CPC repository in Mendeley Data AFAH_v1_0; cppmhd; 10.1016/j.cpc.2016.04.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/mn97v593cw.1
title: Spectroscopic energy coefficients for vibration-rotational states of dinuclear molecules

description: Title of program: YDY84C Catalogue Id: ACET_v1_0 Nature of problem The spectroscopic energy coefficients Ykl and their derivatives with respect to the parameters are calculated from a known set of the parameters: coefficients cj (1
DOI: 10.17632/p2sc8vvgvt.1
title: An enhanced version of SMMP—open-source software package for simulation of proteins

description: Abstract We describe a revised and updated version of the program package SMMP (Simple Molecular Mechanics for Proteins) [F. Eisenmenger, U.H.E. Hansmann, Sh. Hayryan, C.-K. Hu, Comput. Phys. Comm. 138 (2001) 192-212]. SMMP is an open-source FORTRAN package for molecular simulation of proteins within the standard geometry model. It is designed as a simple and inexpensive tool for researchers and students to become familiar with protein simulation techniques. This announcement describes the first major... Title of program: SMMP Catalogue Id: ADOJ_v2_0 Nature of problem Molecular mechanics computations and Monte Carlo simulation of proteins. Versions of this program held in the CPC repository in Mendeley Data ADOJ_v1_0; SMMP; 10.1016/S0010-4655(01)00197-7 ADOJ_v2_0; SMMP; 10.1016/j.cpc.2005.10.013 ADOJ_v3_0; SMMP; 10.1016/j.cpc.2007.11.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/phvswbp7xf.1
title: High performance computing aspects of a dimension independent semi-Lagrangian discontinuous Galerkin code

description: Abstract The recently developed semi-Lagrangian discontinuous Galerkin approach is used to discretize hyperbolic partial differential equations (usually first order equations). Since these methods are conservative, local in space, and able to limit numerical diffusion, they are considered a promising alternative to more traditional semi-Lagrangian schemes (which are usually based on polynomial or spline interpolation). In this paper, we consider a parallel implementation of a semi-Lagrangian disconti... Title of program: sldg Catalogue Id: AEZO_v1_0 Nature of problem An approximate solution of the advection equation is computed using the semi-Lagrangian discontinuous Galerkin method. This procedure is used as the fundamental building block in a splitting based Vlasov solver. Versions of this program held in the CPC repository in Mendeley Data AEZO_v1_0; sldg; 10.1016/j.cpc.2016.01.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/s28kxmk2ww.1
title: Utilities for the Ratip package

description: Abstract During recent years, the Ratip package has been applied successfully for studying the behaviour and properties of open-shell atoms and ions within a relativistic framework. A series of case studies on the transition probabilities and lifetimes as well as for autoionization processes of different open-shell ions showed that it is possible today to make accurate predictions if all the dominant effects from relativity, correlation, and from the rearrangement of the electron density are treated o... Title of program: UTILITIES Catalogue Id: ADPD_v1_0 Nature of problem In the framework of the RATIP package, a toolbox supports a variety of (smaller) tasks. It facilitates, for example, the file and data handling in large-scale applications or the interpretation of complex spectra. Versions of this program held in the CPC repository in Mendeley Data ADPD_v1_0; UTILITIES; 10.1016/S0010-4655(01)00400-3 ADPD_v2_0; UTILITIES (version 2); 10.1016/j.cpc.2006.04.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/shkwnscmyh.1
title: CA3D: A Monte Carlo code to simulate 3D buffered diffusion of ions in sub-membrane domains

description: Abstract CA3D is a simulation program, based on Monte Carlo techniques, which simulates the buffered diffusion of ions in the sub-membrane domain of cells. Two geometries of submembrane domains are considered. The first, a conical domain, applies to spherical cells with a locally uniform distribution of channels while the second, a cylindrical domain, is intended to model ciliar cells and presynaptic terminals. Other domains can be implemented in the code with ease. The entry of ions takes place throu... Title of program: CA3D Catalogue Id: ADNW_v1_0 Nature of problem The buffered diffusion of ions in the sub-membrane domain of cells is simulated by means of Monte Carlo methods. Two geometries of submembrane domains are considered. The first, a conical domain, applies to spherical cells with a locally uniform distribution of channels while the second, a cylindrical domain, is intended to model ciliar cells and presynaptic terminals. Other domains can be implemented in the code with ease. The entry of ions takes place through discrete entry points (channel por ... Versions of this program held in the CPC repository in Mendeley Data ADNW_v1_0; CA3D; 10.1016/S0010-4655(01)00144-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/t6tjs7czzs.1
title: Wilson loops, string tension and correlations in Monte Carlo simulation of compact U(1) lattice gauge theory

description: Title of program: LATT Catalogue Id: ACFJ_v1_0 Nature of problem The program calculates Wilson loops, their correlations and the string tension for U(1) lattice gauge theory. These are useful observables for studying the phase structure of U(1) lattice gauge theory. Versions of this program held in the CPC repository in Mendeley Data ACFJ_v1_0; LATT; 10.1016/0010-4655(83)90083-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/2gy67j7wv9.1
title: ZEROD — A computer model for plasma-circuit coupling

description: Title of program: ZEROD Catalogue Id: ACDG_v1_0 Nature of problem The purpose of the code is to simulate the time-dependent behaviour of a reversed field pinch plasma which is coupled to an electric circuit. Its main application has been for circuit design, although the code is also useful for investigating reversed field pinch plasma behaviour to an external voltage applied directly to the plasma. Versions of this program held in the CPC repository in Mendeley Data ACDG_v1_0; ZEROD; 10.1016/0010-4655(85)90002-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/38bt5tfjmk.1
title: The iEBE-VISHNU code package for relativistic heavy-ion collisions

description: Abstract The iEBE-VISHNU code package performs event-by-event simulations for relativistic heavy-ion collisions using a hybrid approach based on ( 2 + 1 )-dimensional viscous hydrodynamics coupled to a hadronic cascade model. We present the detailed model implementation, accompanied by some numerical code tests for the package. iEBE-VISHNU forms the core of a general theoretical framework for model-data comparisons through large scale Monte-Carlo simulations. A numerical interface between the hydrodyn... Title of program: iEBE-VISHNU Catalogue Id: AEYA_v1_0 Nature of problem Relativistic heavy-ion collisions are tiny in size (V ~ 10 -42 m 3 ) and live in a flash (~ 5 x 10 -23 s). It is impossible to use external probes to study the properties of the quark-gluon plasma (QGP), a novel state of matter created during the collisions. Experiments can only measure the momentum information of stable hadrons, who are the remnants of the collisions. In order to extract the thermal and transport properties of the QGP, one needs to rely on Monte-Carlo event-by-event model simul ... Versions of this program held in the CPC repository in Mendeley Data AEYA_v1_0; iEBE-VISHNU; 10.1016/j.cpc.2015.08.039 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/5k4pzwhnp7.1
title: Fortran 90 implementation of the Hartree–Fock approach within the CNDO/2 and INDO models

description: Abstract Despite the tremendous advances made by the ab initio theory of electronic structure of atoms and molecules, its applications are still not possible for very large systems. Therefore, semi-empirical model Hamiltonians based on the zero-differential overlap (ZDO) approach such as the Pariser-Parr-Pople, CNDO, INDO, etc. provide attractive, and computationally tractable, alternatives to the ab initio treatment of large systems. In this paper we describe a Fortran 90 computer program developed b... Title of program: cindo.x Catalogue Id: AECN_v1_0 Nature of problem A good starting description of the electronic structure of extended many-electron systems such as molecules, clusters, and polymers, can be obtained using the Hartree-Fock (HF) method. Solution of HF equations within a fully ab initio formalism for large systems, however, is computationally quite expensive. For such systems, semi-empirical methods such as CNDO and INDO proposed by Pople and collaborators are quite attractive. The present program can solve the HF equations for both open- and clos ... Versions of this program held in the CPC repository in Mendeley Data AECN_v1_0; cindo.x; 10.1016/j.cpc.2008.11.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/77sf2jr73z.1
title: A general program to compute two electron repulsion integrals

description: Title of program: PP-I-1982 Catalogue Id: ACEL_v1_0 Nature of problem Ab initio computations (Hartree-Fock and configuration interaction) of the electronic structure of molecules need evaluation of the two electron repulsion integrals. PP-I-1982 (Poughkeepsie Program - Integrals- 1982) calculates these with Cartesian Gaussian basis functions. Versions of this program held in the CPC repository in Mendeley Data ACEL_v1_0; PP-I-1982; 10.1016/0010-4655(83)90009-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/b3cgrw7z2x.1
title: MCHF atomic-structure package: support libraries and utilities

description: Abstract The libraries and utilities that form part of the MCHF atomic-structure package are described. Among the utilities is a LEVELS program that produces an energy level table and a LINES program that process the transition data from a series of LSJ calculations as a line list. Title of program: MCHF_LIBRARIES Catalogue Id: ABZU_v1_0 Nature of problem As mentioned in the previous paper [1] that describes the organization of the MCHF atomic structure package, the MCHF programs are classified as being either angular or radial in nature. Each type uses routines from libraries designated MCHF_LIB_ANG, MCHF_LIB_COM (common to both) or MCHF_LIB_RAD, respectively. The routines in these libraries and some useful utilities are described. Versions of this program held in the CPC repository in Mendeley Data ABZU_v1_0; MCHF_LIBRARIES; 10.1016/0010-4655(91)90134-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/cmcd39j5zp.1
title: ATOMDIAT — A program for calculating variationally exact ro-vibrational levels of “floppy” triatomics

description: Title of program: ATOMDIAT Catalogue Id: ACEN_v1_0 Nature of problem ATOMDIAT calculates the bound ro-vibrational levels of a triatomic system using body-fixed coordinates. The embedded coordinates are appropriate to atom-diatom systems and the diatom bondlength may be frozen. ADAPTATION SUMMARY: Vol:Year:Page 32:1984:109 "0001ATOMDIAT2" "ATOMDIAT2 and GENPOT: adaptations of ATOMDIAT for the ro-vibrational levels of any floppy triatomic using a general potential function." J. Tennyson ADAPTATION SUMMARY: Vol:Year:Page 32:1984:109 "0002GENPOT" " ... Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACEN_v1_0; ATOMDIAT; 10.1016/0010-4655(83)90010-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/d89zhxn45h.1
title: Program to calculate pure angular momentum coefficients in jj-coupling ☆

description: Abstract A program for computing pure angular momentum coefficients in relativistic atomic structure for any scalar one- and two-particle operator is presented. The program, written in Fortran 90/95 and based on techniques of second quantization, irreducible tensorial operators, quasispin and the theory of angular momentum, is intended to replace existing angular coefficient modules from GRASP92. The new module uses a different decomposition of the coefficients as sums of products of pure angular mome... Title of program: ANCO Catalogue Id: ADOO_v1_0 Nature of problem The matrix elements of a one-electron tensor operator A^k of rank k with respect to a set of configuration state functions |gammai Ji&gt; can be written Sigma ab tij^k(ab)(a|A^k|b) where the angular coefficients tij^k(ab) are independent of the operator A^k, i, j are CSF labels and a, b run over the relevant interacting orbital labels. Similarly, the matrix elements of the Dirac-Coulomb Hamiltonian can be written in the form Sigma ab tij^0(ab)(a|H^D|b) + Sigma k Sigma abcd Vij^k(abcd)X^k(abcd), whe ... 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/gtt2jrfwhf.1
title: Real wavepacket code for ABC + D → AB + CD reactive scattering

description: Abstract We discuss a six-dimensional, time-dependent real wavepacket (RWP) code designed to obtain reaction probabilities for ABC(v_I ) + D → AB + CD four-atom reactions, where v_Iis a collective index for the initial quantum state of the triatomic molecule. The code provides exact results for total angular momentum J = 0, and invokes the helicity decoupling (or centrifugal sudden) approximation for J &gt; 0. Our new RWP code has been extensively checked by considering the benchmark H + H_2 O → H_2+... Title of program: ABC + D RWP Code Catalogue Id: AECD_v1_0 Nature of problem Determination of dynamic properties (reaction probabilities and cross sections) for ABC + D → AB + CD four-atom reactions Versions of this program held in the CPC repository in Mendeley Data AECD_v1_0; ABC + D RWP Code; 10.1016/j.cpc.2008.09.005 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)