cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/n9f6dmfhmz.1
title: ElAM: A computer program for the analysis and representation of anisotropic elastic properties

description: Abstract The continuum theory of elasticity has been used for more than a century and has applications in many fields of science and engineering. It is very robust, well understood and mathematically elegant. In the isotropic case elastic properties are easily represented, but for non-isotropic materials, even in the simple cubic symmetry, it can be difficult to visualise how properties such as Young's modulus or Poisson's ratio vary with stress/strain orientation. The ElAM (Elastic Anisotropy Measure... Title of program: ElAM4.1 Catalogue Id: AEHB_v1_0 Nature of problem Representation of elastic moduli and ratios, and of wave velocities, in 3D; automatic discovery of unusual elastic properties Versions of this program held in the CPC repository in Mendeley Data AEHB_v1_0; ElAM4.1; 10.1016/j.cpc.2010.08.033 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/s89w4yyzbn.1
title: Fitting sparse multidimensional data with low-dimensional terms

description: Abstract An algorithm that fits a continuous function to sparse multidimensional data is presented. The algorithm uses a representation in terms of lower-dimensional component functions of coordinates defined in an automated way and also permits dimensionality reduction. Neural networks are used to construct the component functions. Title of program: RS_HDMR_NN Catalogue Id: AEEI_v1_0 Nature of problem Fitting a smooth, easily integratable and differentiatable, function to a very sparse (~2-3 points per dimension) multidimensional (D &gt;= 6) large (~10 4 -10 5 data) dataset. Versions of this program held in the CPC repository in Mendeley Data AEEI_v1_0; RS_HDMR_NN; 10.1016/j.cpc.2009.05.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/2ptsmh64r2.1
title: LVQNET 1.10 — a program for neural net and statistical pattern recognition

description: Abstract A neural net program for pattern classification is presented. The neural net architecture is based on an improved version of Kohonen's learning vector organization: learning vector quantization with training count. The number of times a neuron is trained by input patterns of each class is stored in newly introduced training counters. This information, together with other which is collected during training, is used at the end of each training epoch for pruning, merging and creating neurons, an... Title of program: LVQNET Catalogue Id: ACJM_v1_0 Nature of problem Pattern classification. Versions of this program held in the CPC repository in Mendeley Data ACJM_v1_0; LVQNET; 10.1016/0010-4655(92)90152-O ACJM_v2_0; NEURAL; 10.1016/0010-4655(96)00010-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/csk6bxf6pb.1
title: Symmetry and band structure III. Construction of symmetrized Hamiltonian matrix

description: Title of program: SYMMETRY AND BAND STRUCTURE 3 Catalogue Id: ACMF_v1_0 Nature of problem The third section of a program to perform the symmetry part of band structure calculations. This part constructs symmetrized plane waves and evaluates matrix elements between them. Versions of this program held in the CPC repository in Mendeley Data ACMF_v1_0; SYMMETRY AND BAND STRUCTURE 3; 10.1016/0010-4655(71)90011-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/fs689rxnn2.1
title: A C-code for the double folding interaction potential for reactions involving deformed target nuclei

description: Abstract We present a C-code designed to obtain the interaction potential between a spherical projectile nucleus and an axial–symmetrical deformed target nucleus and in particular to find the Coulomb barrier, by using the double folding model (DFM). The program calculates the nucleus–nucleus potential as a function of the distance between the centers of mass of colliding nuclei as well as of the angle between the axis of symmetry of the target nucleus and the beam direction. The most important output ... Title of program: DFMDEF Catalogue Id: AENI_v1_0 Nature of problem The code calculates in a semimicroscopic way the bare interaction potential between a spherical nucleus and a deformed but axially symmetric one as a function of the center of mass distance as well as of the angle between the axis of symmetry of the target nucleus and the beam direction. The height and the position of the Coulomb barrier are found. The calculated potential is approximated by a conventional Woods-Saxon profile near the barrier. Dependence of the barrier parameters upon the charac ... Versions of this program held in the CPC repository in Mendeley Data AENI_v1_0; DFMDEF; 10.1016/j.cpc.2012.08.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/hnytvh834s.1
title: TOPAZ0 - a program for computing observables and for fitting cross sections and forward-backward asymmetries around the Z0 peak

description: Abstract The program TOPAZ0, which is designed for computing and fitting cross sections and forward-backward asymmetries of e^+ e^-annihilation into fermion pairs and of Bhabha scattering around the Z^0peak, is described. The various observables are computed over both a completely inclusive experimental set-up and a realistic one, i.e. with cuts on acollinearity, energy or invariant mass and angular acceptance of the outgoing fermions. Pure weak corrections at the one-loop level are included and l... Title of program: TOPAZ0 Catalogue Id: ACNT_v1_0 Nature of problem An accurate theoretical description of e+e- annihilation processes and of Bhabha scattering at the Z0 resonance is necessary in order to compare theoretical cross sections and asymmetries with the experimental ones as measured by the LEP collaborations. In particular a realistic theoretical description, i.e. a description in which the effects of experimental cuts, such as maximum acollinearity, energy or invariant mass and angular acceptance of the outgoing fermions, are taken into account, allo ... Versions of this program held in the CPC repository in Mendeley Data ACNT_v1_0; TOPAZ0; 10.1016/0010-4655(93)90060-P ACNT_v2_0; TOPAZ0 2.0; 10.1016/0010-4655(95)00127-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/tcd84s547h.1
title: Computer program TRACK_VISION for simulating optical appearance of etched tracks in CR-39 nuclear track detectors

description: Abstract A computer program called TRACK_VISION for determining the optical appearances of tracks in nuclear track materials resulted from light-ion irradiation and subsequent chemical etching was described. A previously published software, TRACK_TEST, was the starting point for the present software TRACK_VISION, which contained TRACK_TEST as its subset. The programming steps were outlined. Descriptions of the program were given, including the built-in V functions for the commonly employed nuclear tra... Title of program: TRACK_VISION Catalogue Id: AEAF_v1_0 Nature of problem Nuclear track detectors are commonly used for radon measurements through studying the tracks generated by the incident alpha particles. Optical microscopes are often used for this purpose but the process is relatively tedious and time consuming. Several automatic and semi-automatic systems have been developed in order to facilitate determination of track densities. In all these automatic systems, the optical appearance of the tracks is important. However, not much has been done so far to obtaini ... Versions of this program held in the CPC repository in Mendeley Data AEAF_v1_0; TRACK_VISION; 10.1016/j.cpc.2007.11.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/yrsf8mtshy.1
title: REACH: A program for coarse-grained biomolecular simulation

description: Abstract REACH (Realistic Extension Algorithm via Covariance Hessian) is a program package for residue-scale coarse-grained biomolecular simulation. The program calculates the force constants of a residue-scale elastic network model in single-domain proteins using the variance–covariance matrix obtained from atomistic molecular dynamics simulation. Secondary-structure dependence of the force constants is integrated. The method involves self-consistent, direct mapping of atomistic simulation results o... Title of program: REACH Catalogue Id: AEDA_v1_0 Nature of problem A direct calculation of force field for residue-scale coarse-grained biomolecular simulation derived from atomistic molecular dynamics trajectory. Versions of this program held in the CPC repository in Mendeley Data AEDA_v1_0; REACH; 10.1016/j.cpc.2009.01.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/yw9z75t36f.1
title: Z0POLE — A program to calculate the electroweak and QCD radiative corrections to e+e- → f f near the Z0 resonance

description: Abstract We describe the program Z0POLE that evaluates the one-loop electroweak radiative corrections to the process e^+ e^-→ ff (f ≠ e^- ) near the Z^0resonance. QCD corrections are included up to O(α^3 _s ) for light-quark doublets and up to O(m^2 _( t)α_s ) for the t-b quark doublet. The program uses a calculational strategy that is based firmly on analytic S-matrix theory. It produces results that are demonstrably exactly gauge-invariant and that can be extended to include still higher-order... Title of program: Z0POLE Catalogue Id: ACJK_v1_0 Nature of problem Comparison between experimental results and theoretical predictions for the process e+e- -&gt; ffbar near the Z0 resonance requires that electro- weak and QCD radiative corrections be taken into account. Possible future upgrades of the LEP collider will require that present calculations be extended to at least include dominant two-loop corrections. For this to be achieved a rigourous one-loop calculation based on a self-consistent perturbation expansion is needed. Versions of this program held in the CPC repository in Mendeley Data ACJK_v1_0; Z0POLE; 10.1016/0010-4655(92)90149-S This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/259nbt867f.1
title: Electron number distribution functions from molecular wavefunctions. Version 2

description: Abstract We present in this article a new and considerably faster version of the edf Fortran 77/90 code that replaces the old one (Francisco et al., 2008). In the new version, given an N-electron molecule and an exhaustive, fuzzy, or orbital-based partition of the physical space ^(R3)into m domains, the probabilities p(S) of all possible distributions S={^(n1), ^(n2),⋯,^(nm)} of the N electrons (^(n1)+ ^(n2)+⋯+^(nm)=N) into m real space domains are computed. The set {p(S)} defines the e... Title of program: edf Catalogue Id: AEAJ_v2_0 Nature of problem Given an N-electron molecule described by a single- or multi-determinant wavefunction ψ(1,N), and a partition of the physical space R 3 into m domains Ω 1 , Ω 2 , . . ., Ω m , edf computes the probabilities p(S) of having exactly n 1 , n 2 , . . ., and n m electrons in Ω 1 , Ω 2 , . . ., and Ω m , respectively, for all possible distributions S === {n 1 , n 2 , . . . , n m }, being n 1 , n 2 , . . ., and n m integer numbers. Versions of this program held in the CPC repository in Mendeley Data AEAJ_v1_0; edf; 10.1016/j.cpc.2007.11.015 AEAJ_v2_0; edf; 10.1016/j.cpc.2014.05.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3cmy9mb8hy.1
title: Chaos Many-Body Engine v03: A new version of code C# for chaos analysis of relativistic many-body systems with reactions

description: Abstract In this paper we present a new version of the Chaos Many-Body Engine C# application (Grossu et al. 2012 [1]). In order to benefit from the latest technological advantages, we migrated the application from .Net Framework 2.0 to .Net Framework 4.0. New tools were implemented also. Trying to estimate the particle interactions dependence on initial conditions, we considered a new distance, which takes into account only the structural differences between two systems. We used this distance for impl... Title of program: Chaos Many-Body Engine v03 Catalogue Id: AEGH_v3_0 Nature of problem Chaos analysis of three-dimensional, relativistic many-body systems with reactions. Versions of this program held in the CPC repository in Mendeley Data AEGH_v1_0; Chaos Many-Body Engine v01; 10.1016/j.cpc.2010.04.015 AEGH_v2_0; Chaos Many-Body Engine v02; 10.1016/j.cpc.2012.01.009 AEGH_v3_0; Chaos Many-Body Engine v03; 10.1016/j.cpc.2012.12.012 AEGH_v4_0; Chaos Many-Body Engine v04.1; 10.1016/j.cpc.2013.12.024 AEGH_v5_0; Chaos Many-Body Engine v05; 10.1016/j.cpc.2014.06.014 AEGH_v6_0; Chaos Many-Body Engine v06; 10.1016/j.cpc.2015.04.027 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/9dt8yxhms6.1
title: Programs for the evaluation of nuclear attraction integrals with B functions

description: Abstract The evaluation of nuclear attraction integrals with certain exponential-type orbitals (ETO's), the B functions [E. Filter and E.O. Steinborn, Phys. Rev. A 18 (1978) 1] has been programmed. The programs are based on a number of relatively compact general formulas for molecular integrals with B functions. These formulas can be derived using the Fourier transform method. B functions are particularly well suited for this method because they possess a very simple Fourier transform. Other ETO's lik... Title of program: D_INT Catalogue Id: ACNV_v1_0 Nature of problem Nuclear attraction integrals have to be computed in ab initio quantum chemical LCAO and one-centre calculations. It is advantageous to use a basis set of B functions [2] because these functions are exponential- type orbitals (ETO's) and, hence, allow to describe correctly the nuclear cusps and the large-distance behaviour of the wavefunctions. This entails that relatively small ETO basis sets are required as compared to Gaussian basis sets. Also, for molecular integrals with B functions relative ... Versions of this program held in the CPC repository in Mendeley Data ACNV_v1_0; D_INT; 10.1016/0010-4655(93)90042-B This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/dbj9n55pks.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: DVR3DRJZ Catalogue Id: ACNE_v3_0 [ADTB] Nature of problem DVR3DRJZ calculates the bound vibrational or Coriolis decoupled ro-vibrational states of a triatomic system in body-fixed Jacobi (scattering) or Radau coordinates [1,2]. Versions of this program held in the CPC repository in Mendeley Data acne_v1_0; DVR3D; 10.1016/0010-4655(93)90050-M acne_v2_0; DVR3DRJ; 10.1016/0010-4655(94)00139-S acne_v3_0; DVR3DRJZ; 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/mmsm66pb2x.1
title: GSGPEs: A MATLAB code for computing the ground state of systems of Gross–Pitaevskii equations

description: Abstract GSGPEs is a Matlab/GNU Octave suite of programs for the computation of the ground state of systems of Gross–Pitaevskii equations. It can compute the ground state in the defocusing case, for any number of equations with harmonic or quasi-harmonic trapping potentials, in spatial dimension one, two or three. The computation is based on a spectral decomposition of the solution into Hermite functions and direct minimization of the energy functional through a Newton-like method with an approximate ... Title of program: GSGPEs Catalogue Id: AENT_v1_0 Nature of problem A system of Gross-Pitaevskii Equations (GPEs) is used to mathematically model a Bose-Einstein Condensate (BEC) for a mixture of different interacting atomic species. The equations can be used both to compute the ground state solution (i.e., the stationary order parameter that minimizes the energy functional) and to simulate the dynamics. For particular shapes of the traps, three-dimensional BECs can be also simulated by lower dimensional GPEs. Versions of this program held in the CPC repository in Mendeley Data AENT_v1_0; GSGPEs; 10.1016/j.cpc.2012.10.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/xg23xdsmjf.1
title: A parallel solver for huge dense linear systems

description: Abstract HDSS (Huge Dense Linear System Solver) is a Fortran Application Programming Interface (API) to facilitate the parallel solution of very large dense systems to scientists and engineers. The API makes use of parallelism to yield an efficient solution of the systems on a wide range of parallel platforms, from clusters of processors to massively parallel multiprocessors. It exploits out-of-core strategies to leverage the secondary memory in order to solve huge linear systems O ( 100.000 ) . The A... Title of program: Huge Dense System Solver (HDSS) Catalogue Id: AEHU_v1_1 Nature of problem Huge scale dense systems of linear equations, Ax = B, beyond standard LAPACK capabilities. Versions of this program held in the CPC repository in Mendeley Data AEHU_v1_0; HDSS - (Huge Dense System Solver); 10.1016/j.cpc.2010.10.021 AEHU_v1_1; Huge Dense System Solver (HDSS); 10.1016/j.cpc.2011.06.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/xx4b83jprm.1
title: A program for computing magnetic dipole and electric quadrupole hyperfine constants from MCHF wavefunctions

description: Abstract Given an electronic wave function, generated by the MCHF program (LS format) or the MCHF_CI program (LSJ format), this program computes the hyperfine interaction constants, A_Jand B_J . In strong experimental magnetic fields, the splitting is also affected by the off-diagonal hyperfine constants A_(J,J-1), B_(J,J-1), and B_(J,J-2)and these are computed as well, depending on the input data. Title of program: MCHF_HFS Catalogue Id: ACLE_v1_0 Nature of problem The atomic hyperfine splitting is determined by the hyperfine interaction constants AJ and BJ [1]. In strong external magnetic fields, where J is no longer a good quantum number, the splitting is also affected by the off-diagonal hyperfine constants AJ,J-1, BJ,J-1 and BJ,J-2 [2,3,4]. This program calculates the hyperfine constants using an electronic wavefunction generated with the MCHF or MCHF_CI programs of Froese Fischer [5]. Versions of this program held in the CPC repository in Mendeley Data ACLE_v1_0; MCHF_HFS; 10.1016/0010-4655(93)90022-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3kmbrj9ywf.1
title: SusyBSG: a Fortran code for BR [ B → X s γ ] in the MSSM with Minimal Flavor Violation

description: Abstract We present the Fortran code SusyBSG version 1.1, which computes the branching ratio for the decay B → X_sγ in the MSSM with Minimal Flavor Violation. The computation takes into account all the available NLO contributions, including the complete supersymmetric QCD corrections to the Wilson coefficients of the magnetic and chromomagnetic operators. Title of program: SusyBSG Catalogue Id: AEBM_v1_0 Nature of problem Predicting the branching ratio for the decay B → X s γ in the MSSM with Minimal Flavor Violation. Versions of this program held in the CPC repository in Mendeley Data AEBM_v1_0; SusyBSG; 10.1016/j.cpc.2008.06.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7jmzvjjdwk.1
title: An electron tomography algorithm for reconstructing 3D morphology using surface tangents of projected scattering interfaces

description: Abstract Upon discerning the mere shape of an imaged object, as portrayed by projected perimeters, the full three-dimensional scattering density may not be of particular interest. In this situation considerable simplifications to the reconstruction problem are possible, allowing calculations based upon geometric principles. Here we describe and provide an algorithm which reconstructs the three-dimensional morphology of specimens from tilt series of images for application to electron tomography. Our al... Title of program: STOMO version 1.0 Catalogue Id: AEFS_v1_0 Nature of problem Electron tomography of specimens for which conventional back projection may fail and or data for which there is a limited angular range. The algorithm does not solve the tomographic back projection problem but rather reconstructs the local 3D morphology of surfaces defined by varied scattering densities. Versions of this program held in the CPC repository in Mendeley Data AEFS_v1_0; STOMO version 1.0; 10.1016/j.cpc.2009.10.023 AEFS_v2_0; STOMO version 2; 10.1016/j.cpc.2011.11.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/d6j6nxgch7.1
title: A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies

description: Abstract Here we provide FORTRAN source code to facilitate the calculation of the “Noya–Vega–McBride” (NVM) rotational propagator for asymmetric tops [E.G. Noya, C. Vega, C. McBride, J. Chem. Phys. 134 (2011) 054117] for a given value of P T and A , B and C , where P is the number of beads, T is the temperature, and A , B and C are the rotational constants for the system in question. The resulting NVM propagator calculated by the code provided can then be used to obtain the quantum rotational energy d... Title of program: NVM Catalogue Id: AEOA_v1_0 Nature of problem Calculation of the NVM rotational propagator Versions of this program held in the CPC repository in Mendeley Data AEOA_v1_0; NVM; 10.1016/j.cpc.2012.10.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/nxcgj5zgrz.1
title: Symbolic integration of a product of two spherical Bessel functions with an additional exponential and polynomial factor

description: Abstract We present a Mathematica package that performs the symbolic calculation of integrals of the form(1)underover(∫, 0, ∞) e^(- x / u)x^nj_ν(x) j_μ(x) d x where j_ν(x) and j_μ(x) denote spherical Bessel functions of integer orders, with ν ≥ 0 and μ ≥ 0. With the real parameter u &gt; 0 and the integer n, convergence of the integral requires that n + ν + μ ≥ 0. The package provides analytical result for the integral in its most simplified form. In cases where direct Mathematica implementa... Title of program: SymbBesselJInteg Catalogue Id: AEFY_v1_0 Nature of problem Integration, both analytical and numerical, of products of two spherical bessel functions with an exponential and polynomial multiplying factor can be a very complex task depending on the orders of the spherical bessel functions. The Mathematica package discussed in this paper solves this problem using a novel symbolic approach. Versions of this program held in the CPC repository in Mendeley Data AEFY_v1_0; SymbBesselJInteg; 10.1016/j.cpc.2010.02.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)