cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/6hs72cm6hx.1
title: A program for deriving recoupling coefficients formulae

description: Abstract The program we describe in this paper derives the formulae needed to evaluate the recoupling coefficients which arise in the calculation of matrix elements by the methods of Racach algebra, using the graphical techniques introduced by Jucys et al. and El-Baz et al.. The recoupling coefficients are represented by diagrams, which are stored in the computer memory in the form of arrays. These diagrams are transformed according to given rules, so that any diagram may be decomposed into a product ... Title of program: RECOUP Catalogue Id: ABZR_v1_0 Nature of problem In atomic calculations one needs to evaluate the matrix elements of the Hamiltonian operator with respect to a basis set of configuration wave functions. This program derives the formulae needed to evaluate the recoupling coefficients which arise in the calculation of matrix elements by the methods of Racach algebra. Versions of this program held in the CPC repository in Mendeley Data ABZR_v1_0; RECOUP; 10.1016/0010-4655(91)90010-I This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/9ct2jpkyc3.1
title: A set of routines for efficient and accurate computation of lattice sums of 1rn -potentials

description: Abstract Subroutines are supplied which allow for the computation of lattice sums and their Fourier transforms including first and second derivatives for potentials of the form 1 r^nfor arbitrary integer n and arbitrary lattices. All summation limits and parameters are automatically determined according to the desired accuracy. By using a generalized Ewald-type summation scheme arbitrary accuracy may be achieved with a limited number of summation terms down to exponents n=1. The routines were develo... Title of program: FP Catalogue Id: ACBM_v1_0 Nature of problem Lattice sums over 1/r^n potentials and their FOURIER transforms and derivatives of them are needed for lattice (dynamical) calculations on molecular crystals. The convergence of a naive direct summation is bad for lower n. Versions of this program held in the CPC repository in Mendeley Data ACBM_v1_0; FP; 10.1016/0010-4655(91)90027-I This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/9jhsmbtjkr.1
title: Two-center Coulomb functions

description: Abstract Two-center Coulomb functions are crucial to describe the ionization continua of diatomic molecules, since the latter cannot be well represented by linear combinations of one-center Coulomb functions. A code to numerically evaluate the two-center angular as well as radial regular Coulomb functions is presented here. Title of program: TCOULOM Catalogue Id: ADFY_v1_0 Nature of problem Subroutine TCOULOM is a FORTRAN77 subroutine to calculate the regular two-center Coulomb functions for the positive energy, epsilon. This program requires six constants. R: internuclear distance, Z1 and Z2: two positive charges, m and q: quantum numbers, epsilon: energy of an outgoing electron. Atomic units are employed. Versions of this program held in the CPC repository in Mendeley Data ADFY_v1_0; TCOULOM; 10.1016/S0010-4655(97)00045-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/cmdh9s76vc.1
title: A Maple package to find first order differential invariants of 2ODEs via a Darboux approach

description: Abstract Here we present an implementation of a semi-algorithm to find elementary first order differential invariants (elementary first integrals) of a class of rational second order ordinary differential equations (rational 2ODEs). The algorithm was developed in Duarte and da Mota (2009) [18]; it is based on a Darboux-type procedure, and it is an attempt to construct an analog (generalization) of the method built by Prelle and Singer (1983) [6] for rational first order ordinary differential equatio... Title of program: FiOrDi Catalogue Id: AEQL_v1_0 Nature of problem Determination of first order differential invariants for rational second order ordinary differential equations. Versions of this program held in the CPC repository in Mendeley Data AEQL_v1_0; FiOrDi; 10.1016/j.cpc.2013.08.014 AEQL_v2_0; FiOrDi; 10.1016/j.cpc.2015.04.028 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/cxjrrcp2ft.1
title: GGPS: a two-photon event generator based on the parton shower method

description: Abstract GGPS is a two-photon event generator for e^+ e^-physics dedicated to hadronic final states. Events are generated according to the parton shower method based on the DGLAP evolution equations. The model can be applied to two distinct processes, (1) deep inelastic scattering of photons, and (2) scattering of two quasi-real photons producing large transverse momentum partons. Final hadronization is provided by an interface to JETSET. Title of program: GGPS Catalogue Id: ADGQ_v1_0 Nature of problem For the study of jets in the two-photon process of e+e- scattering, an event generator based on the perturbative QCD is indispensable. In this process the photon resolving must be included. Versions of this program held in the CPC repository in Mendeley Data ADGQ_v1_0; GGPS; 10.1016/S0010-4655(97)00085-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/dz2v9fgxb9.1
title: A programmable optimization environment using the GAMESS-US and MERLIN/MCL packages. Applications on intermolecular interaction energies

description: Abstract The Merlin/MCL optimization environment and the GAMESS-US package were combined so as to offer an extended and efficient quantum chemistry optimization system, capable of implementing complex optimization strategies for generic molecular modeling problems. A communication and data exchange interface was established between the two packages exploiting all Merlin features such as multiple optimizers, box constraints, user extensions and a high level programming language. An important feature of... Title of program: MERGAM Catalogue Id: ADYB_v1_0 Nature of problem Multidimensional geometry optimization is of great importance in any ab-initio calculation since it usually is one of the most cpu-intensive tasks, especially on large molecular systems. For example, the geometric and energetic description of van der Waals and weakly bound H-bonded complexes requires the construction of related important portions of the multidimensional intermolecular potential energy surface (IPES). So the various held views about the nature of these bonds can be quantitatively ... Versions of this program held in the CPC repository in Mendeley Data ADYB_v1_0; MERGAM; 10.1016/j.cpc.2006.04.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/hcy8n2m73d.1
title: The Invar tensor package: Differential invariants of Riemann

description: Abstract The long standing problem of the relations among the scalar invariants of the Riemann tensor is computationally solved for all 6 ṡ 10 ^(23)objects with up to 12 derivatives of the metric. This covers cases ranging from products of up to 6 undifferentiated Riemann tensors to cases with up to 10 covariant derivatives of a single Riemann. We extend our computer algebra system Invar to produce within seconds a canonical form for any of those objects in terms of a basis.... Title of program: Invar Tensor Package v2.0 Catalogue Id: ADZK_v2_0 Nature of problem Manipulation and simplification of scalar polynomial expressions formed from the Riemann tensor and its covariant derivatives. Versions of this program held in the CPC repository in Mendeley Data ADZK_v1_0; Invar Tensor Package; 10.1016/j.cpc.2007.05.015 ADZK_v2_0; Invar Tensor Package v2.0; 10.1016/j.cpc.2008.04.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/j4tr94yhrx.1
title: Fortran code of the Projected Shell Model: feasible shell model calculations for heavy nuclei

description: Abstract A Fortran program is presented which conforms with the framework of the Projected Shell Model. The theory is a genuine shell model configuration mixing approach but requires only a very small configuration space. This feature enables us to interpret numerical results in simple physical terms. The present code allows detailed spectroscopic calculations for low- and high-spin states in axially deformed nuclei. It is written using a very efficient algorithm published earlier and runs extremely f... Title of program: PSM_EE, PSM_EO, PSM_OE, PSM_OO Catalogue Id: ADGJ_v1_0 Nature of problem These Fortran codes confrom with the framework of the Projected Shell Model. The theory is a genuine shell model configuration mixing approach but requires only a very small configuration space. This feature enables us to interpret numerical results in simple physical terms. The present code allows detailed spectroscopic calculations for low- and high-spin states in axially deformed nuclei. Versions of this program held in the CPC repository in Mendeley Data ADGJ_v1_0; PSM_EE, PSM_EO, PSM_OE, PSM_OO; 10.1016/S0010-4655(97)00064-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/j7v8tdd7ny.1
title: A general program for computing angular integrals of the Breit-Pauli Hamiltonian

description: Abstract The MCHF_BREIT program performs the angular integrations necessary for expressing the matrix elements of the Breit-Pauli Hamiltonian (except for the orbit-orbit operator) as linear combinations of radial integrals. All matrix elements for a given list of configuration states may be evaluated or selected subsets. An orthonormal set of orbitals is assumed. Title of program: MCHF_BREIT Catalogue Id: ABZY_v1_0 Nature of problem In the Breit-Pauli LSJ approximation, the wave function is expanded in terms of configuration state functions with differing LS term values. To determine the coefficients in the expansion, the interaction matrix elements need to be expressed in terms of sums of radial integrals. This program calculates the coefficients of these integrals and produces a file INT.LST appropriate for input to the MCHF_CI program. Versions of this program held in the CPC repository in Mendeley Data ABZY_v1_0; MCHF_BREIT; 10.1016/0010-4655(91)90138-B This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/p9zw6b735c.1
title: Determination of momentum expectation values for polyatomic molecules

description: Abstract The MOEXVA program implements the recent formulation for the evaluation of momentum expectation values of diatomic molecules (J.M. Garcia de la Vega et al., J. Math. Chem. 21 (1993) 211), adapting this formulation to the general problem of polyatomic molecules. The program uses as input the molecular orbital output of any Hartree-Fock or Density-Functional-Theory molecular calculation for Cartesian or spherical Gaussian functions. the program performs an accurate determination of the orbital ... Title of program: MOEXVA Catalogue Id: ADHJ_v1_0 Nature of problem Determination of the powers of momentum expectation values for polyatomic molecules. Versions of this program held in the CPC repository in Mendeley Data ADHJ_v1_0; MOEXVA; 10.1016/S0010-4655(97)00134-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/psz8h86c2j.1
title: CMPT — a program giving the analytical result of Nordsieck's integral including powers of the radius from -1 to +6

description: Abstract A program is presented that gives the analytical result of the three-dimensional integral of a product of a confluent hypergeometric function, a plane wave, a damping exponential, and powers of the radial variable. Title of program: CMPT Catalogue Id: ABZQ_v1_0 Nature of problem Many matrix elements in atomic collision theory involve the three- dimensional integral of a degenerate hypergeometric function multiplied by a plane wave, an exponential, and powers of the radial coordinate. Versions of this program held in the CPC repository in Mendeley Data ABZQ_v1_0; CMPT; 10.1016/0010-4655(91)90008-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/tgxsdgfhmd.1
title: FDCHQHP: A Fortran package for heavy quarkonium hadroproduction

description: Abstract FDCHQHP is a Fortran package to calculate the transverse momentum ( ^(pt)) distribution of yield and polarization for heavy quarkonium hadroproduction at next-to-leading-order (NLO) based on non-relativistic QCD(NRQCD) framework. It contains the complete color-singlet and color-octet intermediate states in present theoretical level, and is available to calculate different polarization parameters in different frames. As the LHC running now and in the future, it supplies a very useful tool to... Title of program: FDCHQHP v1.0 Catalogue Id: AETT_v1_0 Nature of problem This package is for the calculation of the heavy quarkonium hadroproduction at NRQCD NLO. Versions of this program held in the CPC repository in Mendeley Data AETT_v1_0; FDCHQHP v1.0; 10.1016/j.cpc.2014.06.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vjfm5pzp9s.1
title: Collisions of electrons with hydrogen atoms I. Package outline and high energy code

description: Abstract Being motivated by the applied researchers’ persisting need for accurate scattering data for the collisions of electrons with hydrogen atoms, we developed a computer package–Hex–that is designed to provide trustworthy results for all basic discrete and continuous processes within non-relativistic framework. The package consists of several computational modules that implement different methods, valid for specific energy regimes. Results of the modules are kept in a common database in the unifi... Title of program: <b>hex-db</b>, <b>hex-dwba</b> Catalogue Id: AETH_v1_0 Nature of problem hex-db - Extraction of derived (observable) quantities from partial-wave T-matrices. hex-dwba - Perturbative solution of electron-hydrogen scattering for high energies. Versions of this program held in the CPC repository in Mendeley Data AETH_v1_0; <b>hex-db</b>, <b>hex-dwba</b>; 10.1016/j.cpc.2014.05.031 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.5281/zenodo.3564279
title: Single versus multiple dose ivermectin regimen in onchocerciasis-infected persons with epilepsy treated with phenobarbital: a randomized clinical trial in the Democratic Republic of Congo

description: Open data for a randomized clinical trial performed in onchocerciasis-endemic villages of the Logo health zone in Ituri province in the Democratic Republic of Congo where mass ivermectin administration had never been implemented. Ivermectin naïve, persons with epilepsy with <em>Onchocerca volvulus</em> infection were randomly allocated to receive ivermectin once, twice or thrice over a one year period of follow up. At the same time they were treated with the anti-epileptic drug phenobarbital. At baseline, information was collected on seizure semiology, seizure frequency, epilepsy risk factors, relevant medical history, previous AED and ivermectin use. The primary outcome was seizure freedom during the last four months of the 12-month follow up period.
DOI: 10.5281/zenodo.3564280
title: Single versus multiple dose ivermectin regimen in onchocerciasis-infected persons with epilepsy treated with phenobarbital: a randomized clinical trial in the Democratic Republic of Congo

description: Open data for a randomized clinical trial performed in onchocerciasis-endemic villages of the Logo health zone in Ituri province in the Democratic Republic of Congo where mass ivermectin administration had never been implemented. Ivermectin naïve, persons with epilepsy with <em>Onchocerca volvulus</em> infection were randomly allocated to receive ivermectin once, twice or thrice over a one year period of follow up. At the same time they were treated with the anti-epileptic drug phenobarbital. At baseline, information was collected on seizure semiology, seizure frequency, epilepsy risk factors, relevant medical history, previous AED and ivermectin use. The primary outcome was seizure freedom during the last four months of the 12-month follow up period.
DOI: 10.17632/34g4tc6y7z.1
title: SuperIso: A program for calculating the isospin asymmetry of B → K ∗ γ in the MSSM

description: Abstract We present a program for calculating the isospin symmetry breaking in B → K^*γ decays in the MSSM with minimal flavor violation. This program calculates the NLO supersymmetric contributions to the isospin asymmetry, using the effective Hamiltonian approach and within the QCD factorization method. We show that isospin symmetry breaking proves to be a very restrictive observable, in particular in the mSUGRA parameter space. The program also calculates the inclusive branching ratio associated ... Title of program: SuperIso Catalogue Id: AEAN_v1_0 Nature of problem Calculation of isospin asymmetry in B → K*γ decays in the Minimal Supersymmetric extension of the Standard Model with minimal flavor violation. This observable brings severe constraints on the supersymmetric parameter space. Versions of this program held in the CPC repository in Mendeley Data AEAN_v1_0; SuperIso; 10.1016/j.cpc.2007.12.006 AEAN_v2_0; SuperIso; 10.1016/j.cpc.2009.02.017 AEAN_v3_0; SuperIso v3.0; 10.1016/j.cpc.2009.05.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/4rchmdvbtb.1
title: circe Version 1.02: beam spectra for simulating linear collider physics

description: Abstract I describe parameterizations of realistic e±- and γ-beam spectra at future linear e^+ e^- -colliders. Emphasis is put on simplicity and reproducibility of the parameterizations, supporting reproducible physics simulations. The parameterizations are implemented in a library of distribution functions and event generators. Title of program: circe Version 1.02 Catalogue Id: ADFI_v1_0 Nature of problem Provide simple and reproducible, yet realistic, parameterizations of the e+- and gamma-beam spectra for linear colliders. The intricate beam dynamics in the interaction region of a high luminosity linear collider at sqrt(s)=500GeV result in non-trivial energy spectra of the scattering electrons, positrons and photons. Physics simulations require simple and reproducible, yet realistic, parameterizations of these spectra. Versions of this program held in the CPC repository in Mendeley Data ADFI_v1_0; circe Version 1.02; 10.1016/S0010-4655(96)00167-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/5g5x34jk7f.1
title: Program for quantum wave-packet dynamics with time-dependent potentials

description: Abstract We present a program to simulate the dynamics of a wave packet interacting with a time-dependent potential. The time-dependent Schrödinger equation is solved on a one-, two-, or three-dimensional spatial grid using the split operator method. The program can be compiled for execution either on a single processor or on a distributed-memory parallel computer. Title of program: wavepacket Catalogue Id: AEQW_v1_0 Nature of problem Solves the time-dependent Schrödinger equation for a single particle interacting with a time-dependent potential. Versions of this program held in the CPC repository in Mendeley Data AEQW_v1_0; wavepacket; 10.1016/j.cpc.2013.09.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7fwv4rrcff.1
title: BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

description: Abstract We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved in the constant relaxation-time approximation and band energies and band derivatives are obtained via Wannier interpolations. Thanks to the exponential localization of the Wannier functions obtained, very high accuracy in the Brillouin zone i... Title of program: BoltzWann Catalogue Id: AEQX_v1_0 Nature of problem Obtain electronic and thermoelectric transport properties for crystals. Versions of this program held in the CPC repository in Mendeley Data AEQX_v1_0; BoltzWann; 10.1016/j.cpc.2013.09.015 AEQX_v2_0; BoltzWann; 10.1016/j.cpc.2014.05.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/9yf88mmf9d.1
title: Fast computer evaluation of radiative properties of hydrogenic systems

description: Abstract Three subroutines are described for the very fast calculation of bound-bound, bound-free, and free-free cross-sections for nonrelativistic hydrogenic systems of arbitrary nuclear charge and reduced mass. The first two are essentially exact, being based on recursion relations which are known to be stable. The third evaluates the thermally-averaged free-free Gaunt factor by means of a two-dimensional Chebyshev expansion calculated by numerical evaluation of the cross-sections expressed as hyper... Title of program: RADZ1 Catalogue Id: ABZS_v1_0 Nature of problem Although the cross sections for the absorption and emission of radiation by hydrogenic systems are known exactly in the nonrelativistic approximation, the analytic expressions are not easy to evaluate, especially for large values of the principal quantum number. However, for bound-bound and bound-free transitions, recursion techniques have proved to be accurate and stable for values of the principal quantum number as large as 500. For free-free transitions, recursion techniques are not applicabl ... Versions of this program held in the CPC repository in Mendeley Data ABZS_v1_0; RADZ1; 10.1016/0010-4655(91)90013-B This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/bfd2jp7m3s.1
title: ERATO: Event generator for four-fermion production at LEP2 energies and beyond

description: Abstract ERATO is a Monte Carlo event generator describing four-fermion production at LEP2 and beyond. All tree-order processes leading to four fermions are included, taking into account all relevant QCD contributions. QED higher order corrections are introduced via a structure function approach, whereas weak corrections related to fermion loops are also included. Special attention has been paid to studying the trilinear gauge couplings, and all possible contributions, including the CP_violating ones,... Title of program: ERATO Catalogue Id: ADFA_v1_0 Nature of problem A very important fraction of the events produced at high-energy e+e- collisions corresponds to four-fermion final states. Important physical issues, like the measurement of the mass of the W boson and the study of the trilinear gauge couplings (TGC), are based on the analysis of these four-fermion final states. Other production processes, like associated Higgs production or R-parity violating SUSY particle production, lead also to the same final states. It is therefore indispensable to have a ra ... Versions of this program held in the CPC repository in Mendeley Data ADFA_v1_0; ERATO; 10.1016/S0010-4655(96)00149-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)