cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/722cm4xhnw.1
title: 2DRMP: A suite of two-dimensional R-matrix propagation codes

description: Abstract The R-matrix method has proved to be a remarkably stable, robust and efficient technique for solving the close-coupling equations that arise in electron and photon collisions with atoms, ions and molecules. During the last thirty-four years a series of related R-matrix program packages have been published periodically in CPC. These packages are primarily concerned with low-energy scattering where the incident energy is insufficient to ionise the target. In this paper we describe 2DRMP, a suit... Title of program: 2DRMP: Catalogue Id: AEEA_v1_0 Nature of problem 2DRMP is a suite of programs aimed at creating virtual experiments on high performance architectures to enable the study of electron scattering from H-like atoms and ions at intermediate energies. Versions of this program held in the CPC repository in Mendeley Data AEEA_v1_0; 2DRMP:; 10.1016/j.cpc.2009.07.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8pyvn5my3c.1
title: Nonlinear computation of anisotropic elastic fields about straight edge dislocations

description: Title of program: NONLIN Catalogue Id: ACKK_v1_0 Nature of problem This program enables the user to compute the elastic boundary conditions of straight edge dislocations using a procedure derived by Seeger, Teodosiu, and Petrasch on the basis of nonlinear anisotropic elastic theory. The result may be used to compute exactly the ionic (atomic) configuration within the dislocation core by using semi- discrete techniques. Versions of this program held in the CPC repository in Mendeley Data ACKK_v1_0; NONLIN; 10.1016/0010-4655(76)90059-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/bvt7sv26fj.1
title: Computation of total cross-sections for electron capture in high energy collisions. II

description: Title of program: CDW Catalogue Id: ACFA_v1_0 Nature of problem Calculate the cross-section for electron-capture in high energy ion- atom collision. Versions of this program held in the CPC repository in Mendeley Data ACFA_v1_0; CDW; 10.1016/0010-4655(83)90062-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/c27nng8b98.1
title: JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy

description: Abstract Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a post-DFT calculation approach, i.e. by applying the functional to the charge density calculated using any standard DFT code, thus obtaining a new improved value for the total energy of the system. Nonlocal calculation is computationally quite expensive and s... Title of program: JuNoLo Catalogue Id: AEFM_v1_0 Nature of problem Obtaining the value of the nonlocal vdW-DF energy based on the charge density distribution obtained from some Density Functional Theory code. Versions of this program held in the CPC repository in Mendeley Data AEFM_v1_0; JuNoLo; 10.1016/j.cpc.2009.09.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/chn4hd684c.1
title: An upgraded version of the generator BCVEGPY2.0 for hadronic production of B c meson and its excited states

description: Abstract An upgraded version of the package BCVEGPY2.0: [C.-H. Chang, J.-X. Wang, X.-G. Wu, Comput. Phys. Commun. 174 (2006) 241] is presented, which works under LINUX system and is named as BCVEGPY2.1. With the version and a GNU C compiler additionally, users may simulate the B_c -events in various experimental environments very conveniently. It has been manipulated in better modularity and code reusability (less cross communication among various modules) than BCVEGPY2.0 has. Furthermore, in the upgr... Title of program: BCVEGPY2.1 Catalogue Id: ADTJ_v2_1 Nature of problem Hadronic production of B c meson itself and its excited states. Versions of this program held in the CPC repository in Mendeley Data ADTJ_v1_0; BCVEGPY; 10.1016/j.cpc.2004.02.005 ADTJ_v2_0; BCVEGPY; 10.1016/j.cpc.2005.09.008 ADTJ_v2_1; BCVEGPY2.1; 10.1016/j.cpc.2006.07.014 ADTJ_v2_2; BCVEGPY2.1a; 10.1016/j.cpc.2011.08.024 ADTJ_v2_3; BCVEGPY2.2; 10.1016/j.cpc.2015.07.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/cphpktd5cn.1
title: HypExp 2, Expanding hypergeometric functions about half-integer parameters

description: Abstract In this article, we describe a new algorithm for the expansion of hypergeometric functions about half-integer parameters. The implementation of this algorithm for certain classes of hypergeometric functions in the already existing Mathematica package HypExp is described. Examples of applications in Feynman diagrams with up to four loops are given. Title of program: HypExp 2 Catalogue Id: ADXF_v2_0 Nature of problem Expansion of hypergeometric functions about parameters that are integer and/or half-integer valued. Versions of this program held in the CPC repository in Mendeley Data ADXF_v1_0; HypExp; 10.1016/j.cpc.2006.01.007 ADXF_v2_0; HypExp 2; 10.1016/j.cpc.2007.12.008 ADXF_v2_1; HypExp 2; 10.1016/j.cpc.2011.11.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/g8736g9jfv.1
title: Symmetric néel walls in thin magnetic films

description: Title of program: SYMMETRIC NEEL WALLS Catalogue Id: ACKB_v1_0 Nature of problem In very thin magnetic films a domain wall type may occur which is characterized by the rotation of the magnetization direction in the plane of the film. The structure of these so-called Neel-walls depends essentially on four external parameters: the film thickness, the total wall rotation angle (connected with the value of the applied field) and two anisotropy constants characterizing the material. Both uniaxial and multiaxial anisotropy may thus be represented. The calculation of these walls yields the wall energies, the detailed wall structure, the characteristic wall widths in the core and the tail regions of the walls, and Aharoni's self-consistency parameter. ADAPTATION SUMMARY: Vol:Year:Page 1:1970:468 ""0001 INTERNAL IMPROVEMENTS"" ""Symmetric Neel walls in thin magnetic films. An adaptation to increase the range of convergence."" A. Hubert Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACKB_v1_0; SYMMETRIC NEEL WALLS; 10.1016/0010-4655(70)90035-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/kk727xx9j5.1
title: Dispersion relations in the nuclear optical model

description: Abstract We have developed a code to calculate integrals arising from the dispersion relation between the real and the imaginary parts of the nuclear optical model potential (OMP). Both, analytical solution for the most common dispersive OMP, and the general numerical solution, are included. In the numerical integration, fast convergence is achieved by means of the Gauss–Legendre integration method, which offers accuracy, easiness of implementation and generality for dispersive optical model calculati... Title of program: DOM Catalogue Id: ADRO_v1_0 Nature of problem An analytical solution of dispersion integral relations, linking the real and imaginary part of the nuclear OMP, has been derived for the most common functional forms. The general numerical solution is also presented. Versions of this program held in the CPC repository in Mendeley Data ADRO_v1_0; DOM; 10.1016/S0010-4655(03)00157-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/mxvtf64gbk.1
title: Some new uses of the η m ( Z ) functions

description: Abstract We present a procedure and a MATHEMATICA code for the conversion of formulae expressed in terms of the trigonometric functions sin (ω x), cos (ω x) or hyperbolic functions sinh (λ x), cosh (λ x) to forms expressed in terms of η_m(Z) functions. The possibility of such a conversion is important in the evaluation of the coefficients of the approximation rules derived in the frame of the exponential fitting. The converted expressions allow, among others, a full elimination of the 0/0 undetermin... Title of program: formConv Catalogue Id: AEFB_v1_0 Nature of problem Conversion in terms of the Η m (Z) functions and full elimination of the 0/0 undeterminacy in the coefficients of approximation rules derived in the frame of the exponential fitting. Versions of this program held in the CPC repository in Mendeley Data AEFB_v1_0; formConv; 10.1016/j.cpc.2009.08.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/sfmb3xdfwk.1
title: RAEEM: A Maple package for finding a series of exact traveling wave solutions for nonlinear evolution equations

description: Abstract In Maple 8, by taking advantage of the package RIF contained in DEtools, we developed a package RAEEM which is a comprehensive and complete implementation of such methods as the tanh-method, the extended tanh-method, the Jacobi elliptic function method and the elliptic equation method. RAEEM can entirely automatically output a series of exact traveling wave solutions, including those of polynomial, exponential, triangular, hyperbolic, rational, Jacobi elliptic, Weierstrass elliptic type. The ... Title of program: RAEEM Catalogue Id: ADUP_v1_0 Nature of problem Our program provides exact travelling wave solutions, which describe various phenomena in nature, and thus can give more insight into the physical aspects of problems. These solutions may be easily used in further applications. Versions of this program held in the CPC repository in Mendeley Data ADUP_v1_0; RAEEM; 10.1016/j.cpc.2004.08.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/xxmfhk9rzg.1
title: Local electron tomography using angular variations of surface tangents: Stomo version 2

description: Abstract In a recent publication, we investigated the prospect of measuring the outer three-dimensional (3D) shapes of nano-scale atom probe specimens from tilt-series of images collected in the transmission electron microscope. For this purpose alone, an algorithm and simplified reconstruction theory were developed to circumvent issues that arise in commercial “back-projection” computations in this context. In our approach, we give up the difficult task of computing the complete 3D continuum structur... Title of program: STOMO version 2 Catalogue Id: AEFS_v2_0 Nature of problem A local electron tomography algorithm of specimens for which conventional back projection may fail and or data for which there is a limited angular range (which would otherwise cause significant 'missing-wedge' artefacts). The algorithm does not solve the tomography back projection problem but rather locally reconstructs the 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: 10.17632/2yy4stbhfz.1
title: Director: A program for calculating representation matrices of the symmetric group in the Yamanouchi Kotani basis or in a direct product basis

description: Title of program: DIRECTOR Catalogue Id: ACFP_v1_0 Nature of problem The determination of wavefunctions for many-electron systems. Versions of this program held in the CPC repository in Mendeley Data ACFP_v1_0; DIRECTOR; 10.1016/0010-4655(84)90083-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3ccpy7hyb3.1
title: HERACLES: an event generator for ep interactions at HERA energies including radiative processes

description: Abstract A Monte Carlo event generator simulating neutral and charged current ep interactions at HERA energies and beyond is described. The present version 4.0 of the generator optionally treats the ep scattering either by means of structure-function parametrizations or on the basis of parton distribution functions in the framework of the quark-parton model. Single-photon emission from the lepton line as self-energy corrections and the complete set of one loop weak corrections can be included. These c... Title of program: HERACLES V 4.0 Catalogue Id: ACGE_v1_0 Nature of problem A Monte Carlo event generator simulating neutral and charged current ep interactions at HERA energies and beyond is described. The present version 4.0 of the generator optionally treats the ep scattering either by means of structure function parameterizations or on the basis of parton distribution functions in the framework of the quark-parton model. Single photon emission from the lepton line as well as self energy corrections and the complete set of one-loop weak corrections can be included. T ... Versions of this program held in the CPC repository in Mendeley Data ACGE_v1_0; HERACLES V 4.0; 10.1016/0010-4655(92)90136-M This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/44cd8khm77.1
title: EQSHELL — a REDUCE-based program for generation of equations of equilibrium for shells

description: Abstract EQSHELL is a REDUCE-based program which generates the equilibrium for various shapes of shells. This program also produces other important characteristics of the shell. Title of program: EQSHELL Catalogue Id: ACGC_v1_0 Versions of this program held in the CPC repository in Mendeley Data ACGC_v1_0; EQSHELL; 10.1016/0010-4655(92)90141-K This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8ks43djgyb.1
title: A FORTRAN-90 Low-Energy Electron Diffraction program (LEED90 v1.1)

description: Abstract We describe a FORTRAN-90 program to compute low-energy electron diffraction I(V) curves. Plane-waves and layer doubling are used to compute the inter-layer multiple-scattering, while the intra-layer multiple-scattering is computed in the standard way expanding the wavefield on a basis of spherical waves. The program is kept as general as possible, in order to allow testing different parts of multiple-scattering calculations. In particular, it can handle non-diagonal t-matrices describing the ... Title of program: LEED90 Catalogue Id: ADUE_v1_0 Nature of problem We describe the FORTRAN-90 program LEED90 (v1.1) to compute dynamical I(V) curves using layer-doubling. The program has been designed to be able to take, as an option, input from non-diagonal t-matrix, e.g. representing a molecule, temperature corrections for anisotropic/anharmonic vibrations, or non-spherical muffin-tin potentials. Versions of this program held in the CPC repository in Mendeley Data ADUE_v1_0; LEED90; 10.1016/j.cpc.2004.05.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/9bfhrnm4n5.1
title: SMMP v. 3.0—Simulating proteins and protein interactions in Python and Fortran

description: Abstract We describe a revised and updated version of the program package SMMP. 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. SMMP 3.0 sports a revised API increasing its flexibility, an implementation of the Lund force field, multi-molecule simulations, a parallel implementation of the energy function, Pyt... Title of program: SMMP Catalogue Id: ADOJ_v3_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/cjdw64jmt6.1
title: CADNA_C: A version of CADNA for use with C or C++ programs

description: Abstract The CADNA library enables one to estimate round-off error propagation using a probabilistic approach. The CADNA_C version enables this estimation in C or C++ programs, while the previous version had been developed for Fortran programs. The CADNA_C version has the same features as the previous one: with CADNA the numerical quality of any simulation program can be controlled. Furthermore by detecting all the instabilities which may occur at run time, a numerical debugging of the user code can b... Title of program: CADNA_C Catalogue Id: AEGQ_v1_0 Nature of problem A simulation program which uses floating-point arithmetic generates round-off errors, due to the rounding performed at each assignment and at each arithmetic operation. Round-off error propagation may invalidate the result of a program. The CADNA library enables one to estimate round-off error propagation in any simulation program and to detect all numerical instabilities that may occur at run time. Versions of this program held in the CPC repository in Mendeley Data AEGQ_v1_0; CADNA_C; 10.1016/j.cpc.2010.07.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/hksh74wd23.1
title: Monte Carlo event generators in atomic collisions: A new tool to tackle the few-body dynamics

description: Abstract We present a set of routines to produce theoretical event files, for both single and double ionization of atoms by ion impact, based on a Monte Carlo event generator (MCEG) scheme. Such event files are the theoretical counterpart of the data obtained from a kinematically complete experiment; i.e. they contain the momentum components of all collision fragments for a large number of ionization events. Among the advantages of working with theoretical event files is the possibility to incorporate... Title of program: MCEG Catalogue Id: AEFV_v1_0 Nature of problem The code deals with single and double ionization of atoms by ion impact. Conventional theoretical approaches aim at a direct calculation of the corresponding cross sections. This has the important shortcoming that it is difficult to account for the experimental conditions when comparing results to measured data. In contrast, the present code generates theoretical event files of the same type as are obtained in a real experiment. From these event files any type of cross sections can be easily ext ... Versions of this program held in the CPC repository in Mendeley Data AEFV_v1_0; MCEG; 10.1016/j.cpc.2009.12.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pb8zdxzkxx.1
title: Programs for the evaluation of overlap integrals with B functions

description: Abstract Programs for the evaluation of overlap integrals and some related integrals with certain exponential-type orbitals (ETO's), the B functions [E. Filter and E.O. Steinborn, Phys. Rev. A 18 (1978) 1] are presented. B functions possess a very simple Fourier transform which results in relatively compact general formulas for molecular integrals derivable using the Fourier transform method. In addition, molecular integrals for the more common Slater-type orbitals (STO's) and other ETO's can be writt... Title of program: S_INT Catalogue Id: ACJU_v1_0 Nature of problem Overlap integrals and matrix elements of the kinetic energy operator have to be computed in ab initio and semi-empirical quantum chemical calculations using any basis set. A basis set of B functions offers the advantage that these functions - being expotential-type orbitals (ETO's) - can represent the nuclear cusp and the correct large-distance behaviour of the wavefunctions. Consequently smaller basis sets are required than for Gaussian-type orbitals. As compared to other types of ETO's, B func ... Versions of this program held in the CPC repository in Mendeley Data ACJU_v1_0; S_INT; 10.1016/0010-4655(92)90154-Q This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/rnfchyn6jy.1
title: QRAP: A numerical code for projected (Q)uasiparticle (RA)ndom (P)hase approximation

description: Abstract A computer code for quasiparticle random phase approximation - QRPA and projected quasiparticle random phase approximation - PQRPA models of nuclear structure is explained in details. The residual interaction is approximated by a simple δ-force. An important application of the code consists in evaluating nuclear matrix elements involved in neutrino-nucleus reactions. As an example, cross sections for ^(56)Fe and ^(12)C are calculated and the code output is explained. The application to ot... Title of program: QRAP (Quasiparticle RAndom Phase approximation) Catalogue Id: AEFZ_v1_0 Nature of problem The program calculates neutrino- and antineutrino-nucleus cross sections as a function of the incident neutrino energy, and muon capture rates, using the QRPA or PQRPA as nuclear structure models. Versions of this program held in the CPC repository in Mendeley Data AEFZ_v1_0; QRAP (Quasiparticle RAndom Phase approximation); 10.1016/j.cpc.2010.02.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/stwjhmc26m.1
title: A fast and simple program for solving local Schrödinger equations in two and three dimensions

description: Abstract We describe a simple and rapidly converging code for solving local Schrödinger equations in two and three dimensions. Our method utilizes a fourth-order factorization of the imaginary time evolution operator which improves the convergence rate by one to two orders of magnitude compared with a second-order Trotter factorization. We present the theory behind the method and strategies for assessing convergence and accuracy. Our code requires one user defined function which specifies the local e... Title of program: 3dsch/2dsch Catalogue Id: AEAQ_v1_0 Nature of problem Numerical calculation of low-lying states of 2D and 3D local Schrödinger equations in configuration space. Versions of this program held in the CPC repository in Mendeley Data AEAQ_v1_0; 3dsch/2dsch; 10.1016/j.cpc.2008.01.035 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/sy3nb8kfb9.1
title: RAD-TRAP 2, a program for the solution of the Holstein equation of radiation trapping

description: Abstract RAD-TRAP computes the solution of the Holstein equation of radiation trapping for three important geometries: plane-parallel slab, long cylinder, and sphere. The new version 2 offers the direct computation of the steady-state distribution of excited atoms and the computation of the emergent spectra; effects like self-reversal can now be studied. It also includes a new algorithm for a more efficient, highly accurate computation of the cylinder case. The new version also runs on IBM-PCs. ... Title of program: RAD-TRAP 2 Catalogue Id: ACLB_v2_0 [ACNX] Nature of problem Computation of the eigenvalues and eigenfunctions of the Holstein integral equation (describing radiation trapping in an atomic vapor) and the steady-state distribution of excited atoms in one-dimensional geometries. Versions of this program held in the CPC repository in Mendeley Data ACLB_v2_0; RAD-TRAP 2; 10.1016/0010-4655(93)90009-2 ACLB_v1_0; RAD-TRAP; 10.1016/0010-4655(93)90108-O This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)