cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/mny9tkxcvp.1
title: Automated symbolic calculations in nonequilibrium thermodynamics

description: Abstract We cast the Jacobi identity for continuous fields into a local form which eliminates the need to perform any partial integration to the expense of performing variational derivatives. This allows us to test the Jacobi identity definitely and efficiently and to provide equations between different components defining a potential Poisson bracket. We provide a simple Mathematica ^(TM)notebook which allows to perform this task conveniently, and which offers some additional functionalities of use... Title of program: Poissonbracket.nb Catalogue Id: AEGW_v1_0 Nature of problem Testing the Jacobi identity can be a very complex task depending on the structure of the Poisson bracket. The Mathematica notebook provided here solves this problem using a novel symbolic approach based on inherent properties of the variational derivative, highly suitable for the present tasks. As a by product, calculations performed with the Poisson bracket assume a compact form. Versions of this program held in the CPC repository in Mendeley Data AEGW_v1_0; Poissonbracket.nb; 10.1016/j.cpc.2010.07.050 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pg4rf9p6cw.1
title: ARVO-CL: The OpenCL version of the ARVO package — An efficient tool for computing the accessible surface area and the excluded volume of proteins via analytical equations

description: Abstract Introduction of Graphical Processing Units (GPUs) and computing using GPUs in recent years opened possibilities for simple parallelization of programs. In this update, we present the modernized version of program ARVO [J. Buša, J. Dzurina, E. Hayryan, S. Hayryan, C.-K. Hu, J. Plavka, I. Pokorný, J. Skivánek, M.-C. Wu, Comput. Phys. Comm. 165 (2005) 59]. The whole package has been rewritten in the C language and parallelized using OpenCL. Some new tricks have been added to the algorithm in ord... Title of program: ARVO-CL Catalogue Id: ADUL_v2_0 Nature of problem Molecular mechanics computations, continuum percolation Versions of this program held in the CPC repository in Mendeley Data ADUL_v1_0; ARVO; 10.1016/j.cpc.2004.08.002 ADUL_v2_0; ARVO-CL; 10.1016/j.cpc.2012.04.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/wzbwmm4442.1
title: EKHARA: A Monte Carlo generator for e + e − → e + e − π 0 and e + e − → e + e − π + π − processes

description: Abstract We present the EKHARA Monte Carlo event generator of reactions e ^+ e^- →e^+ e^- π^0and e^+ e^- →e^+ e^- π^+ π ^- . The newly added channel (e^+ e^- →e ^+ e^- π^0 ) is important for γ ^* γ^*physics and can be used for the pion transition form factor studies at meson factories. Title of program: EKHARA Catalogue Id: AEIO_v1_0 Nature of problem The first version of EKHARA [1,2] was developed to simulate a background for the pion form factor measurement at meson factories coming from the process e + e - → e + e - π + π - . The newly added channel, e + e - → e + e - π 0 , will help in the pion transition from factor studies at meson factories [3]. Versions of this program held in the CPC repository in Mendeley Data AEIO_v1_0; EKHARA; 10.1016/j.cpc.2011.01.029 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/xj2rgjmtd8.1
title: The condensation energy of the homogeneous superconducting gas

description: Abstract We present CHS, a computer program designed to calculate the condensation energy of the homogeneous superconducting electron gas. The correlation energy, which we treat at the level of the RPA, is an essential ingredient for the construction of a local density approximation in the framework of density functional theory for superconductors (SCDFT) [Kurth et al., Phys. Rev. Lett. 83 (1999) 2628]. Title of program: CHS Catalogue Id: ADQT_v1_0 Nature of problem Calculation of the superconducting condensation energy of the homogeneous superconducting gas, the key ingredient of the local density approximation for superconductors [1]. Versions of this program held in the CPC repository in Mendeley Data ADQT_v1_0; CHS; 10.1016/S0010-4655(02)00614-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/y4yjzg49fw.1
title: Two subroutines for calculating lattice sums and the distortion field due to a point force in hexagonal systems

description: Title of program: HEXALAT Catalogue Id: ACKQ_v1_0 Nature of problem In solid state theory the calculation of lattice sums in a perfect as well as in a distorted lattice is frequently required. HEXALAT contains two subroutines which can be used for calculations of this kind in the case of hexagonal systems. The subroutine ARRANGE generates the coordinates of a roughly spherical arrangement of atoms occupying the regular sites of an hcp structure. The coordinates are all stored in one array and can be used for calculating lattice sums. The subroutine DISPL calcula ... Versions of this program held in the CPC repository in Mendeley Data ACKQ_v1_0; HEXALAT; 10.1016/0010-4655(81)90108-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/z3vpntxs7j.1
title: MORSMATEL: a rapid and efficient code to calculate vibration-rotational matrix elements for r-dependent operators of two Morse oscillators

description: Abstract The computer program MORSMATEL has been developed to calculate vibrational-rotational matrix elements of several r-dependent operators of two Morse oscillators. This code is based on a set of recurrence relations which are valid for any value of the power and of the quantum numbers v and J of each oscillator. Title of program: MORSMATEL Catalogue Id: ACHM_v1_0 Nature of problem In many fields of molecular physics, such as vibration-rotational spectroscopy of polyatomic systems, Franck-Condon factor calculations or transition probabilities, we need to evaluate integrals between Morse wavefunctions of certain r-dependent operators. It is necessary to have a rapid and efficient procedure to calculate integrals of these types in both orthogonal and nonorthogonal cases with wavefunctions belonging to the same or different Morse oscillators. Analytic, asymptotic and numerica ... Versions of this program held in the CPC repository in Mendeley Data ACHM_v1_0; MORSMATEL; 10.1016/0010-4655(92)90198-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/957nt7jnzx.1
title: Program for calculating work functions from photoelectric data

description: Title of program: WORK Catalogue Id: ACKF_v1_0 Nature of problem The work function of a metal may be obtained by fitting measurements of the photoelectric yield at various photon energies near the threshold to the theoretical Fowler curve. The program carries out this curve- fitting operation. Versions of this program held in the CPC repository in Mendeley Data ACKF_v1_0; WORK; 10.1016/0010-4655(74)90072-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/j7ggvbvtsz.1
title: PANMIN: sequential and parallel global optimization procedures with a variety of options for the local search strategy

description: Abstract We present two sequential and one parallel global optimization codes, that belong to the stochastic class, and an interface routine that enables the use of the Merlin/MCL environment as a non-interactive local optimizer. This interface proved extremely important, since it provides flexibility, effectiveness and robustness to the local search task that is in turn employed by the global procedures. We demonstrate the use of the parallel code to a molecular conformation problem. Title of program: PANMIN Catalogue Id: ADSU_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 can be trapped in any local minimum. Global optimization is then the appropriate tool. For example, solving a non-linear system of equations via optimization, one may encounter many local minima that do not ... Versions of this program held in the CPC repository in Mendeley Data ADSU_v1_0; PANMIN; 10.1016/j.cpc.2003.11.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/kdmgf323hy.1
title: A REDUCE package for finding conserved densities of systems of implicit difference–difference equations

description: Abstract A computer algebra program for finding polynomial conserved densities of implicit difference–difference equations is presented. The algorithm is based on scaling properties and implemented in computer algebra system REDUCE. The package is applicable to systems of any number of nonlinear difference–difference equations of polynomial type. Title of program: TXCD Catalogue Id: ADTS_v1_0 Nature of problem The existence of conserved densities for difference-difference equations is of interest for their classification and for understanding the stability of their solutions. Versions of this program held in the CPC repository in Mendeley Data ADTS_v1_0; TXCD; 10.1016/j.cpc.2003.12.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/krmbv27prm.1
title: Single particle calculations for a Woods–Saxon potential with triaxial deformations, and large Cartesian oscillator basis (TRIAXIAL 2014, Third version of the code Triaxial)

description: Abstract Theory and FORTRAN program of the first version of this code (TRIAXIAL) have already been described in detail in Computer Physics Comm. 156 (2004) 241–282. A second version of this code (TRIAXIAL 2007) has been given in CPC 176 (2007) 634–635. The present FORTRAN program is the third version (TRIAXIAL 2014) of the same code. Now, It is written in free format. As the former versions, this FORTRAN program solves the same Schrodinger equation of the independent particle model of the atomic nucle... Title of program: Triaxial2014 Catalogue Id: ADSK_v3_0 Nature of problem The Single particle energies and the single particle wave functions are calculated from one-body Hamiltonian including a central field of Woods-Saxon type, a spin-orbit interaction, and the Coulomb potential for the protons. We consider only ellipsoidal (triaxial) shapes. The deformation of the nuclear shape is fixed by the usual Bohr parameters (Β,Γ) Versions of this program held in the CPC repository in Mendeley Data ADSK_v1_0; Triaxial; 10.1016/S0010-4655(03)00464-8 ADSK_v2_0; Triaxial2007; 10.1016/j.cpc.2007.02.096 ADSK_v3_0; Triaxial2014; 10.1016/j.cpc.2014.07.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/ksmstxy7kc.1
title: TRACER version 1.1 A mathematica package for γ-algebra in arbitrary dimensions

description: Abstract This paper describes the first MATHEMATICA implementation of γ-algebra in arbitrary space-time dimensions according to the 't Hooft-Veltman scheme. It is the only system based on a general purpose computer algebra system treating the γ_5 -problem mathematically consistently in arbitrary dimensions. The TRACER package is capable of doing just purely algebraic manipulations as well as trace operations on strings of γ-algebra objects. In addition, it provides a set of utility functions for reord... Title of program: TRACER Catalogue Id: ACJW_v1_0 Nature of problem Strings and traces of gamma-matrices are calculated mathematically consistent in arbitrary space-time dimensions according to the 't Hooft- Veltman scheme, or alternatively with anticommuting gamma5. Many additional functions to modify resulting expressions are implemented. Versions of this program held in the CPC repository in Mendeley Data ACJW_v1_0; TRACER; 10.1016/0010-4655(93)90097-V This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/pdthvgz8sn.1
title: RNGSSELIB: Program library for random number generation. More generators, parallel streams of random numbers and Fortran compatibility

description: Abstract In this update, we present the new version of the random number generator (RNG) library RNGSSELIB, which, in particular, contains fast SSE realizations of a number of modern and most reliable generators [1]. The new features are: (i) Fortran compatibility and examples of using the library in Fortran; (ii) new modern and reliable generators; (iii) the abilities to jump ahead inside a RNG sequence and to initialize up to 10 ^(19) indepe... Title of program: RNGSSELIB Catalogue Id: AEIT_v2_0 Nature of problem Any calculation requiring uniform pseudorandom number generator, in particular, Monte Carlo calculations. Any calculation requiring parallel streams of uniform pseudorandom numbers. Versions of this program held in the CPC repository in Mendeley Data AEIT_v1_0; RNGSSELIB; 10.1016/j.cpc.2011.03.022 AEIT_v2_0; RNGSSELIB; 10.1016/j.cpc.2013.04.007 AEIT_v3_0; RNGAVXLIB; 10.1016/j.cpc.2015.11.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/s8nychrm9d.1
title: MCNP Output Data Analysis with ROOT (MODAR)

description: Abstract MCNP Output Data Analysis with ROOT (MODAR) is a tool based on CERN's ROOT software. MODAR has been designed to handle time–energy data issued by MCNP simulations of neutron inspection devices using the associated particle technique. MODAR exploits ROOT's Graphical User Interface and functionalities to visualize and process MCNP simulation results in a fast and user-friendly way. MODAR allows to take into account the detection system time resolution (which is not possible with MCNP) as well a... Title of program: MODAR Catalogue Id: AEGA_v1_0 Nature of problem The output of a MCNP simulation is an ascii file. The data processing is usually performed by copying and pasting the relevant parts of the ascii file into Microsoft Excel. Such an approach is satisfactory when the quantity of data is small but is not efficient when the size of the simulated data is large, for example when time-energy correlations are studied in detail such as in problems involving the associated particle technique. In addition, since the finite time resolution of the simulated ... Versions of this program held in the CPC repository in Mendeley Data AEGA_v1_0; MODAR; 10.1016/j.cpc.2010.02.016 AEGA_v1_1; MODAR; 10.1016/j.cpc.2010.08.028 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/tkzj88h5w2.1
title: A multivariant interpolation routine for a random distribution of data points

description: Abstract We have developed a multivariant interpolation program which interpolates and calculates the derivatives of any function defined on a set of points randomly distributed in a three-dimensional space. Based on the Taylor expansion, the interpolation problem is transformed to find a solution of a linear equation. It is demonstrated that there is no restriction required on the data structure in the present routine and that an ill-condition problem is removed from the process when solving the line... Title of program: INTRP3 Catalogue Id: ACHJ_v1_0 Nature of problem Interpolates and calculates the derivatives of any function defined on a set of points randomly distributed in a three dimensional space. Versions of this program held in the CPC repository in Mendeley Data ACHJ_v1_0; INTRP3; 10.1016/0010-4655(92)90201-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/v5dv4p9g77.1
title: CAVE-CL: An OpenCL version of the package for detection and quantitative analysis of internal cavities in a system of overlapping balls: Application to proteins

description: Abstract Here we present the revised and newly rewritten version of our earlier published CAVE package (Buša et al., 2010) which was originally written in FORTRAN. The package has been rewritten in C language, the algorithm has been parallelized and implemented using OpenCL. This makes the program convenient to run on platforms with Graphical Processing Units (GPUs). Improvements include also some modifications/optimizations of the original algorithm. A considerable improvement in the performance of t... Title of program: CAVE-CL, CAVE C Catalogue Id: AEHC_v2_0 Nature of problem Molecular structure analysis. Versions of this program held in the CPC repository in Mendeley Data AEHC_v1_0; CAVE; 10.1016/j.cpc.2010.08.032 AEHC_v2_0; CAVE-CL, CAVE C; 10.1016/j.cpc.2014.12.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/yhwwjdzfy5.1
title: An atomic Dirac–Fock–Roothaan program ☆

description: Abstract An atomic Dirac–Fock–Roothaan program is described for generalized average energy of configurations using Gaussian-type basis functions. It can treat three kinds of atomic nuclear models of point charge, uniformly charged sphere, and Gaussian proton-charge distribution. It runs within first memories or uses disk file for intermediate storage of two-electron integrals so that any calculations using basis sets of very large sizes can be performed. Title of program: DFRATOM Catalogue Id: ADOK_v1_0 Nature of problem The Dirac-Fock-Roothaan equations for 4-component atomic orbitals are solved using Gaussian-type basis functions. The program provides atomic total energies, orbital energies, and radial expectation values as well as atomic self-consistent-field orbitals. Versions of this program held in the CPC repository in Mendeley Data ADOK_v1_0; DFRATOM; 10.1016/S0010-4655(01)00198-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/32f5vb49nc.1
title: Manual for commute, a FORTRAN program for symbolic evaluation of commutators and correlation functions

description: Title of program: COMMUTE Catalogue Id: ACKS_v1_0 Nature of problem Commute is a Fortran program that can be used for the symbolic evaluation of equations of motion of operators or correlation functions. It can use symmetry operations to reduce the final number of terms and in some specific cases, it expresses correlation functions in terms of known functions. It is extremely useful for the calculation of the coefficients in the short-time expansion of a correlation function. Versions of this program held in the CPC repository in Mendeley Data ACKS_v1_0; COMMUTE; 10.1016/0010-4655(81)90034-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/5njnj8sgdk.1
title: A new algorithm for fast simulation of optical spectra generated in a nonlinear media

description: Abstract A new and highly efficient algorithm developed under MATLAB for calculating the optical spectra generated by non-resonant optical parametric fluorescence is presented. This algorithm, which allows quick simulation of the spectra, is shown to be much more rapid than standard ones. The ways to modify the algorithm for other environments are discussed. Title of program: OPFSpectraFinder Catalogue Id: ADTK_v1_0 Nature of problem Obtaining the form of optical spectra of light generated in the process of optical parametric fluorescence in a periodically poled quadratically nonlinear medium [1] Versions of this program held in the CPC repository in Mendeley Data ADTK_v1_0; OPFSpectraFinder; 10.1016/j.cpc.2004.01.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/5vp62mzkpk.1
title: Large-scale linear system solver using secondary storage: Self-energy in hybrid nanostructures

description: Abstract We present a Fortran library which can be used to solve large-scale dense linear systems, A x = b . The library is based on the LU decomposition included in the parallel linear algebra library PLAPACK and on its out-of-core extension POOCLAPACK. The library is complemented with a code which calculates the self-polarization charges and self-energy potential of axially symmetric nanostructures, following an induced charge computation method. Illustrative calculations are provided for hybrid sem... Title of program: HDSS - (Huge Dense System Solver) Catalogue Id: AEHU_v1_0 Nature of problem Huge scale dense systems of linear equations, Ax = B, beyond standard LAPACK capabilities. Application to calculations of self-energy potential in dielectrically mismatched semiconductor quantum dots. 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: 10.17632/6d5wtzdc8x.1
title: Input files with ORNL—mathematical phantoms of the human body for MCNP-4B

description: Abstract Protection against ionizing radiation requires information on the absorbed doses in organs of the human body. Implantation of many dosimeters in the human body is undesirable (or impossible), so the doses in organs are not measurable and some kind of dose calculation has to be applied. Calculation of doses in organs requests: (a) an exact description of the geometry of organs, (b) the chemical constitution of tissues, and (c) appropriate computer programs. The first two items, (a) and (b), ma... Title of program: Input files for program MCNP-4B [1] Catalogue Id: ADYF_v1_0 Nature of problem The human body and all organs are represented with equations of 3-D geometrical bodies. All equations and other relevant data (material composition, densities etc.) were programmed as input files for MCNP-4B. Seven data files are included in the distribution, AMALE, AFEMALE, AGE15, AGE10, AG5, AGE01, NEWB. Versions of this program held in the CPC repository in Mendeley Data ADYF_v1_0; Input files for program MCNP-4B [1]; 10.1016/j.cpc.2006.06.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/bb3mmppctp.1
title: A program for calculation of the reflection and transmission of electrons through a surface potential barrier

description: Title of program: ELECTRONS REFLECTED BY SURFACE Catalogue Id: ACKR_v1_0 Nature of problem The program calculates the reflection and transmission coefficients for an electron scattered by a surface barrier potential. It is intended to be used in a LEED calculation. Versions of this program held in the CPC repository in Mendeley Data ACKR_v1_0; ELECTRONS REFLECTED BY SURFACE; 10.1016/0010-4655(80)90053-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)