cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/wtrhr5j39j.1
title: Duo: A general program for calculating spectra of diatomic molecules

description: Abstract Duo is a general, user-friendly program for computing rotational, rovibrational and rovibronic spectra of diatomic molecules. Duo solves the Schrödinger equation for the motion of the nuclei not only for the simple case of uncoupled, isolated electronic states (typical for the ground state of closed-shell diatomics) but also for the general case of an arbitrary number and type of couplings between electronic states (typical for open-shell diatomics and excited states). Possible couplings incl... Title of program: DUO Catalogue Id: AEZJ_v1_0 Nature of problem Solving the Schrödinger equation for the nuclear motion of a diatomic molecule with an arbitrary number and type of couplings between electronic states. Versions of this program held in the CPC repository in Mendeley Data AEZJ_v1_0; DUO; 10.1016/j.cpc.2015.12.021 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/xv9827vjc5.1
title: GenMin: An enhanced genetic algorithm for global optimization

description: Abstract A new method that employs grammatical evolution and a stopping rule for finding the global minimum of a continuous multidimensional, multimodal function is considered. The genetic algorithm used is a hybrid genetic algorithm in conjunction with a local search procedure. We list results from numerical experiments with a series of test functions and we compare with other established global optimization methods. The accompanying software accepts objective functions coded either in Fortran 77 or ... Title of program: GenMin Catalogue Id: AEAR_v1_0 Nature of problem A multitude of problems in science and engineering are often reduced to minimizing a function of many variables. There are instances that a local optimum does not correspond to the desired physical solution and hence the search for a better solution is required. Local optimization techniques are frequently trapped in local minima. Global optimization is hence the appropriate tool. For example, solving a non - linear system of equations via optimization, employing a least squares type of objectiv ... Versions of this program held in the CPC repository in Mendeley Data AEAR_v1_0; GenMin; 10.1016/j.cpc.2008.01.040 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xzxr952wmy.1
title: COuntLOss in NEutron multiplicity assessment (COLONEMA)

description: Abstract An approach has been developed to model in a simple way count loss in Passive Neutron Coincidence and Multiplicity Counting (PNCMC) systems in order to determine dead time corrections. The approach does not require to simulate the full PNCMC system, but rather uses basic information from the PNCMC system such as the neutron detection efficiency, the counters cabling scheme and the dead times of different electronic components of the system. A good agreement is found between the measured dead ... Title of program: COLONEMA Catalogue Id: AEYS_v1_0 Nature of problem To determine the mass of fissile materials inside an unknown object, a passive neutron multiplicity or coincidence counting is performed in which single, double and triple neutron rates are measured. The measured rates must however be corrected from count losses due to dead time when the count rate is large. Versions of this program held in the CPC repository in Mendeley Data AEYS_v1_0; COLONEMA; 10.1016/j.cpc.2015.09.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/yr2mhmyd5d.1
title: A Monte Carlo C-code for calculating transmission efficiency of recoil separators and viewing residue trajectories

description: Abstract We present a semimicroscopic Monte Carlo code for calculating absolute transmission efficiency of recoil separators for heavy ion-induced complete fusion reactions. The code generates realistic distributions for energy, charge state and angle of evaporation residues. Residue trajectories are calculated using first order ion optical transfer matrices. Trajectory plots in the dispersive and the non-dispersive planes are generated. Using this code, we have obtained good agreement between calcula... Title of program: TERS Catalogue Id: AEBD_v1_0 Nature of problem Recoil separators are employed to select and identify nuclei of interest, produced in a nuclear reaction, rejecting unreacted beam and other undesired reaction products. It is important to know what fraction of the selected nuclei, leaving the target, reach the detection system. This information is crucial for determining absolute cross section of the studied reaction. Versions of this program held in the CPC repository in Mendeley Data AEBD_v1_0; TERS; 10.1016/j.cpc.2008.04.014 AEBD_v2_0; TERS v2.0; 10.1016/j.cpc.2009.06.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/22t9k2x9fn.1
title: FORTRAN code for the cluster Monte Carlo study of the q-state Potts model on D-dimensional hypercubic lattices

description: Abstract Based on the connection between the q-state Potts model (QPM) and a q-state bond-correlated percolation model (QBCPM) proposed by Hu and a fast cluster Monte Carlo simulation method proposed by Swendsen and Wang, we have written a FORTRAN program to calculate the spontaneous magnetization, the magnetic susceptibility, the internal energy, and the specific heat of the QPM on the D-dimensional hypercubic lattice with the periodic boundary condition. Title of program: QPMHPC Catalogue Id: ACBD_v1_0 Nature of problem The q-state Potts model (QPM) is related to many problems in statistical physics. This program may be used to calculate the spontaneous magnetization, the magnetic susceptibility, the internal energy, and the specific heat for the QPM. Versions of this program held in the CPC repository in Mendeley Data ACBD_v1_0; QPMHPC; 10.1016/0010-4655(91)90083-W This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/5tbbrjk2dy.1
title: Program to calculate observable quantities from scattering amplitudes for inelastic electron-atom collisions

description: Title of program: OBSERVABLES Catalogue Id: ACFF_v1_0 Nature of problem For inelastic electron-atom scattering; the cross-section, spin polarisation; scattering asymmetry, alignment and orientation parameters; angular distribution and polarisation of the emitted light in electron-photon coincidence experiments are calculated. Versions of this program held in the CPC repository in Mendeley Data ACFF_v1_0; OBSERVABLES; 10.1016/0010-4655(83)90079-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/78ntrfdbvs.1
title: S@M, a mathematica implementation of the spinor-helicity formalism

description: Abstract In this paper we present the package S@M (Spinors@Mathematica) which implements the spinor-helicity formalism in Mathematica. The package allows the use of complex-spinor algebra along with the multi-purpose features of Mathematica. The package defines the spinor objects with their basic properties along with functions to manipulate them. It also offers the possibility of evaluating the spinorial objects numerically at every computational step. The package is therefore well suited to be used ... Title of program: S@M Catalogue Id: AEBF_v1_0 Nature of problem Implementation of the spinor-helicity formalism Versions of this program held in the CPC repository in Mendeley Data AEBF_v1_0; S@M; 10.1016/j.cpc.2008.05.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8f536skp9w.1
title: NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations

description: Abstract Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be handled. The package allows inelastic neutron and X-ray scattering observables to be calculated, allowing comparison with experimental data produced at large scale facilities. Various simplification schemes are presented for analyzing displacement vectors, whic... Title of program: NMscatt Catalogue Id: ADZA_v1_0 Nature of problem Normal mode analysis, phonons calculation, derivation of incoherent and coherent inelastic scattering spectra. Versions of this program held in the CPC repository in Mendeley Data ADZA_v1_0; NMscatt; 10.1016/j.cpc.2007.02.114 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8shtmygmyp.1
title: HBrowse: a GRACE tool for browsing R-matrix H-files

description: Abstract An H-file is used to convey information from the inner-region to the outer-region in R-matrix computations. HBrowse is a workstation tool for displaying a graphical abstraction of a local or remote R-matrix H-file. While it is published as a stand-alone tool for post-processing the output from R-matrix inner-region computations it also forms part of the Graphical R-matrix Atomic Collision Environment (GRACE). HBrowse is written in C and OSF/Motif for the UNIX operating system. Title of program: HBrowse 2.00 Catalogue Id: ADMM_v1_0 Nature of problem For many years the R-matrix method and its associated computer programs [1-4] have been widely used in the study of a diverse range of electron-atom and electron-ion collision processes. Normally, R-matrix computations involve the division of configuration space into two regions: the inner-region and the outer-region. On completion of an inner-region computation, intermediate data describing the physics of the computation is numerically encoded in Fortran data structures, packaged into Fortran f ... Versions of this program held in the CPC repository in Mendeley Data ADMM_v1_0; HBrowse 2.00; 10.1016/S0010-4655(00)00122-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/c99sw7nhtt.1
title: Krylov subspace methods for the Dirac equation

description: Abstract The Lanczos algorithm is evaluated for solving the time-independent as well as the time-dependent Dirac equation with arbitrary electromagnetic fields. We demonstrate that the Lanczos algorithm can yield very precise eigenenergies and allows very precise time propagation of relativistic wave packets. The unboundedness of the Dirac Hamiltonian does not hinder the applicability of the Lanczos algorithm. As the Lanczos algorithm requires only matrix–vector products and inner products, which both... Title of program: Dirac_Laczos Catalogue Id: AEUY_v1_0 Nature of problem Solving the time-dependent Dirac equation in two spatial dimensions Versions of this program held in the CPC repository in Mendeley Data AEUY_v1_0; Dirac_Laczos; 10.1016/j.cpc.2014.11.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/dxppgfthzt.1
title: Revised and extended Utilities for the Ratip package

description: Abstract During the last years, the Ratip package has been found useful for calculating the excitation and decay properties of free atoms. Based on the (relativistic) multiconfiguration Dirac–Fock method, this program is used to obtain accurate predictions of atomic properties and to analyze many recent experiments. The daily work with this package made an extension of its Utilities [S. Fritzsche, Comput. Phys. Comm. 141 (2001) 163] desirable in order to facilitate the data handling and interpretation... Title of program: UTILITIES (version 2) Catalogue Id: ADPD_v2_0 Nature of problem In order to describe atomic excitation and decay properties also quantitatively, large-scale computations are often needed. In the framework of the RATIP package, the UTILITIES support a variety of (small) tasks. For example, these tasks facilitate the file and data handling in large-scale applications or in 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/gxkyjj9kp7.1
title: Spatial Spectrum Analyzer (SSA): A tool for calculations of spatial distribution of fast Fourier transform spectrum from Object Oriented Micromagnetic Framework output data

description: Abstract We present a tool for calculations of Fourier transform spatial distribution taken from magnetization dynamics simulated in Object Oriented Micromagnetic Framework (OOMMF). In OOMMF, as well as in other popular micromagnetic software, output data is organized as magnetization vectors from each simulation cell written down to separate file for each simulation step. Therefore, we use parallel computations to reorganize data in files containing time evolution for each cell. Fast Fourier transfor... Title of program: Spatial Spectrum Analyzer (SSA) Catalogue Id: AEUU_v1_0 Nature of problem Numerous dynamic problems of ferromagnetic structures can be investigated by micromagnetic simulations using The Object Oriented MicroMagnetic Framework (OOMMF). However, large amounts of OOMMF output data (typically magnetization configuration files take up several gigabytes for few nanoseconds simulation, depending on the structure size) are difficult to process because of being stored in separate files for each simulation step. In particular, for the Fourier Transform (FT) purposes data from ... Versions of this program held in the CPC repository in Mendeley Data AEUU_v1_0; Spatial Spectrum Analyzer (SSA); 10.1016/j.cpc.2014.10.027 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/p3822cbzv4.1
title: PETAG01: A program for the direct simulation of a pellet target

description: Abstract We describe a numerical model of an internal pellet target to study the beam dynamics in storage rings, where the nuclear experiments with such type of target are planned. In this model the Monte Carlo algorithm is applied to evaluate the particle coordinates and momentum deviation depending on time and parameters of the target. One has to mention that due to statistical character of the pellet distribution in the target the analytical techniques are not applicable. This is also true for the ... Title of program: PETAG01 Catalogue Id: ADZV_v1_0 Nature of problem Particle beam dynamics with use of the pellet target Versions of this program held in the CPC repository in Mendeley Data ADZV_v1_0; PETAG01; 10.1016/j.cpc.2007.07.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/t9xsw2bpvc.1
title: Small-angle scattering data analysis for dense polydisperse systems: the FLAC program

description: Abstract FLAC is a program to calculate the small-angle neutron scattering intensity of highly packed polydisperse systems of neutral or charged hard spheres within the Percus–Yevick and the mean spherical approximation closures, respectively. The polydisperse system is defined by a size distribution function and the macro-particles have hard sphere radii which may differ from the size of their scattering cores. With FLAC, one can either simulate scattering intensities or fit experimental small angle ... Title of program: FLAC Catalogue Id: ADNF_v1_0 Nature of problem The problem is the calculation of the scattering cross section in small-angle scattering of polydisperse neutral and charged hard spheres. Both dense or dilute systems are considered. Versions of this program held in the CPC repository in Mendeley Data ADNF_v1_0; FLAC; 10.1016/S0010-4655(00)00202-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vpndsw35n7.1
title: A fixed-memory moving, expanding window for obtaining scatter corrections in X-ray CT and other stochastic averages

description: Abstract A simple algorithm for averaging a stochastic sequence of 1D arrays in a moving, expanding window is provided. The samples are grouped in bins which increase exponentially in size so that a constant fraction of the samples is retained at any point in the sequence. The algorithm is shown to have particular relevance for a class of Monte Carlo sampling problems which includes one characteristic of iterative reconstruction in computed tomography. The code is available in the CPC program library ... Title of program: mewAvg Catalogue Id: AEXA_v1_0 Nature of problem Some problems require both a self-consistant solution and Monte Carlo sampling. Monte Carlo samples based on early iterates may not be useful, but discarding all samples and resampling every time solution parameters change can be wasteful. Versions of this program held in the CPC repository in Mendeley Data AEXA_v1_0; mewAvg; 10.1016/j.cpc.2015.05.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vvb2syy35z.1
title: QCDMAPT: Program package for Analytic approach to QCD

description: Abstract A program package, which facilitates computations in the framework of Analytic approach to QCD, is developed and described in detail. The package includes both the calculated explicit expressions for relevant spectral functions up to the four-loop level and the subroutines for necessary integrals. Title of program: QCDMAPT Catalogue Id: AEGP_v1_0 Nature of problem Subroutines helping computations within Analytic approach to QCD Versions of this program held in the CPC repository in Mendeley Data AEGP_v1_0; QCDMAPT; 10.1016/j.cpc.2010.06.040 AEGP_v2_0; QCDMAPT F; 10.1016/j.cpc.2011.05.020 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/x7wnxxbg46.1
title: HRMC: Hybrid Reverse Monte Carlo method with silicon and carbon potentials

description: Abstract Fortran 77 code is presented for a hybrid method of the Metropolis Monte Carlo (MMC) and Reverse Monte Carlo (RMC) for the simulation of amorphous silicon and carbon structures. In additional to the usual constraints of the pair correlation functions and average coordination, the code also incorporates an optional energy constraint. This energy constraint is in the form of either the Environment Dependent Interatomic Potential (applicable to silicon and carbon) and the original and modified S... Title of program: HRMC version 1.0 Catalogue Id: AEAO_v1_0 Nature of problem Atomic modelling using empirical potentials and experimental data. Versions of this program held in the CPC repository in Mendeley Data AEAO_v1_0; HRMC version 1.0; 10.1016/j.cpc.2007.12.007 AEAO_v1_1; HRMC version 1.1; 10.1016/j.cpc.2010.10.023 AEAO_v2_0; HRMC version 2.0; 10.1016/j.cpc.2013.03.004 AEAO_v2_1; HRMC version 2.1; 10.1016/j.cpc.2014.02.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ymgrs9d6hh.1
title: AstroPhi: A code for complex simulation of the dynamics of astrophysical objects using hybrid supercomputers

description: Abstract We propose a new code named AstroPhi for simulation of the dynamics of astrophysical objects on hybrid supercomputers equipped with Intel Xenon Phi computation accelerators. The details of parallel implementation are described, as well as changes to the computational algorithm that facilitate efficient parallel implementation. A single Xeon Phi accelerator yielded 27-fold acceleration. The use of 32 Xeon Phi accelerators resulted in 94% parallel efficiency. Several collapse problems are... Title of program: AstroPhi Catalogue Id: AEUM_v1_0 Nature of problem Complex numerical simulation of dynamics of astrophysical objects plays an important role due to significant growth of observational astronomic data. The new astrophysical models and codes need to be developed for detailed simulation of different physical effects in astrophysics with the use of modern supercomputers with hybrid architecture. Versions of this program held in the CPC repository in Mendeley Data AEUM_v1_0; AstroPhi; 10.1016/j.cpc.2014.09.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/2sf4t5tkvm.1
title: New version: Grasp2K relativistic atomic structure package

description: Abstract A revised version of Grasp2K [P. Jönsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Commun. 177 (2007) 597] is presented. It supports earlier non-block and block versions of codes as well as a new block version in which the njgraf library module [A. Bar-Shalom, M. Klapisch, Comput. Phys. Commun. 50 (1988) 375] has been replaced by the librang angular package developed by Gaigalas based on the theory of [G. Gaigalas, Z.B. Rudzikas, C. Froese Fischer, J. Phys. B: At. Mol. Phys. 30 (19... Title of program: Grasp2K, version 1_1 Catalogue Id: ADZL_v1_1 Nature of problem Prediction of atomic properties - atomic energy levels, oscillator strengths, radiative decay rates, hyperfine structure parameters, Landé gJ-factors, and specific mass shift parameters - using a multiconfiguration Dirac-Hartree-Fock approach. Versions of this program held in the CPC repository in Mendeley Data ADZL_v1_1; Grasp2K, version 1_1; 10.1016/j.cpc.2013.02.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3jwvmvmwpp.1
title: Quantum Unfolding: A program for unfolding electronic energy bands of materials

description: Abstract We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of Bloch wavefunctions, which are reconstructed from Wannier functions from Wannier90. Due to the wide application of Wannier90 package and the possibility of focusing only on the most important energy bands, the present code works very conveniently. Title of program: Quantum Unfolding Catalogue Id: AEVF_v1_0 Nature of problem The Brillouin zone of a supercell is smaller than that of a primary cell. It makes the supercell energy bands more crowded. The crowded energy bands are outright difficult, if not impossible, to be compared with experimental results directly. Besides, the intra-supercell translation symmetries are hidden in the supercell band structure calculations. In order to compare with experiments and catch the hidden symmetries, we have to unfold the supercell energy bands into the corresponding primary-ce ... Versions of this program held in the CPC repository in Mendeley Data AEVF_v1_0; Quantum Unfolding; 10.1016/j.cpc.2014.12.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)