cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/k8xmrxfytz.1
title: Fractional parentage coefficients for equivalent p shell and equivalent d shell electrons

description: Title of program: D SHELL C.F.P. Catalogue Id: ACQC_v1_0 Nature of problem The subroutine CFPD evaluates the Racah coefficient of fractional parentage for equivalent d shell electrons. Versions of this program held in the CPC repository in Mendeley Data ACQC_v1_0; D SHELL C.F.P.; 10.1016/0010-4655(69)90013-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/r76ws8g8gs.1
title: Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory

description: Abstract This computer program solves self-consistently the Kohn-Sham equations for the valence electrons using the iterative method suggested by Car and Parrinello. The atomic geometry is determined simultaneously using a damped dynamics approach. The computer code can handle isolated atoms, clusters, crystals, surfaces, and defects. The materials can be semiconductors and metals. The code is especially optimized to treat systems with hundreds of atoms, yet the hardware needs are just a &lt;15k$ worksta... Title of program: fhi93cp Catalogue Id: ACTF_v1_0 Nature of problem In poly-atomic systems, such as molecules [1,2], crystals and defects in crystals [3,4], and surfaces [5,6,7,8,9], it is highly desirable to evaluate the electronic structure and to determine the stable as well as metastable atomic geometry from first principles and without introducing sever approximations. For a correct treatment of the chemical binding it is most important to take the quantum-mechanical kinetic-energy operator as well as the self-consistent electronic charge density into accou ... Versions of this program held in the CPC repository in Mendeley Data ACTF_v1_0; fhi93cp; 10.1016/0010-4655(94)90187-2 ACTF_v2_0; fhi96md; 10.1016/S0010-4655(97)00117-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/t55nxpfh5d.1
title: A compact program of the SCF-Xα scattered wave method

description: Title of program: MSXALPHA Catalogue Id: ACXN_v1_0 Nature of problem The present program calculates molecular orbitals and energy levels by solving the MSXalpha equations in the muffin-tin approximation for the case of non-overlapping contingent spheres. These calculations are done for the ground-state configuration and transition-state theory is used to compute electronic transitions. CORRECTION SUMMARY: Vol:Year:Page 18:1979:441 "000ACORRECTION 07/09/79" "A compact program of the SCF-Xalpha scattered wave method. (C.P.C. 14(1978)13)." S. Katsuki; P. Palting; S. Huzinaga Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACXN_v1_0; MSXALPHA; 10.1016/0010-4655(78)90049-8 ACXN_v2_0; MSXALPHA/II; 10.1016/0010-4655(82)90042-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vxzf5vhrm9.1
title: III. A force constant adjuster program to obtain least squares fit to observed frequencies of molecules and crystals

description: Title of program: FYADJ Catalogue Id: ACXS_v1_0 Nature of problem The objective of the present program is to determine the values of a given set of force constants for the internal vibration of molecules or crystals in the harmonic approximation in such a way as to give a least squares fit of calculated frequencies to observed frequencies. CORRECTION SUMMARY: Vol:Year:Page 0:unpublished:unpublished "000ACORRECTION 28/11/77" "Unpublished correction to III. A force constant adjuster program to obtain a least squares fit to observed frequencies of molecules and crystals." F.Y. Hansen Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACXS_v1_0; FYADJ; 10.1016/0010-4655(78)90017-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/yxwhynjbzk.1
title: A self-consistent surface Green-function (SSGF) method for the calculation of isolated adsorbate atoms on a semi-infinite crystal

description: Abstract This paper describes a computer code for total-energy and electronic structure calculations of an isolated adsorbate atom on a metal surface using a self-consistent surface Green-function method. The approach is based on density-functional theory together with the local-density approximation of the exchange-correlation functional. The method allows to calculate the adsorption problem on an atomistic, semi-infinite metal surface. The code does not rely on particular symmetries of the surface o... Title of program: fhi93ssgf Catalogue Id: ACPV_v1_0 Nature of problem The computer code allows to calculate the Green function of an adsorption problem with a single, isolated adsorbate atom (so-called "adsorbate system") on a semi-infinite metal surface. The following physical quantities are available as output: change in electron density for the adsorbate system, change in density of states, total energy of the adsorbate system, and the Hellmann-Feynman forces on the adsorbate atom. The program uses density-functional theory within the local- density approximati ... Versions of this program held in the CPC repository in Mendeley Data ACPV_v1_0; fhi93ssgf; 10.1016/0010-4655(94)90235-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/zv4v9wbksw.1
title: CRCWFN: coupled real Coulomb wavefunctions

description: Abstract A subroutine is given to solve a set of coupled radial Schrödinger equations for real multipole potentials. The subroutine uses the piecewise analytic method and is particularly useful for long-range Coulomb excitation calculations. It is designed to be used within a conventional coupled channels code to provide coupled Coulomb wavefunctions to match to the solutions calculated for short-range nuclear couplings. Title of program: CRCWFN Catalogue Id: ACPT_v1_0 Nature of problem Solutions to coupled Schrodinger radial equations are calculated for real multipole potentials. The method is particularly suited to Coulomb excitation of heavy ions where multiple coupling is significant to large radii. The subroutine is designed to be used within existing conventional coupled channels codes. Versions of this program held in the CPC repository in Mendeley Data ACPT_v1_0; CRCWFN; 10.1016/0010-4655(94)90236-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/cst989sk9k.1
title: An accurate eighth order exponentially-fitted method for the efficient solution of the Schrödinger equation

description: Abstract An accurate eighth algebraic order exponentially-fitted method is developed for the numerical solution of radial Schrödinger equation and of the coupled differential equations of the Schrödinger type. The free parameters of the new scheme are defined in order to integrate exactly exponential functions. Numerical and theoretical results indicate that the new method is much more efficient than other classical and exponentially fitted methods. Title of program: MAPLESIM Catalogue Id: ADLI_v1_0 Nature of problem With the present program the derivation of the coefficients produced by the equation (14) is obtained. The first part of the proposed program consists of the calculation of the matrix elements which form the coefficients of the system of equations. The second part of the proposed program, as this has been explained in [1], [2] and [3], consists of the iterative application of the L'Hospital's rule (to avoid coefficients of the form 0/0) for the computation of the solution of these equations that ... Versions of this program held in the CPC repository in Mendeley Data ADLI_v1_0; MAPLESIM; 10.1016/S0010-4655(99)00459-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/fvs2vt9xjx.1
title: FORTRAN program for a numerical solution of the nonsinglet Altarelli-Parisi equation

description: Abstract We investigate a numerical solution of the flavor-nonsinglet Altarelli-Parisi equation with next-to-leading-order α_scorrections by using Laguerre polynomials. Expanding a structure function (or a quark distribution) and a splitting function by the Laguerre polynomials, we reduce an integrodifferential equation to a summation of finite number of Laguerre coefficients. We provide a FORTRAN program for Q^2evolution of nonsinglet structure functions (F_1 , F_2 , and F_3 ) and nonsinglet quar... Title of program: LAG2NS Catalogue Id: ADAV_v1_0 Nature of problem This program solves the Altarelli-Parisi equation for a spin-independent flavour-nonsinglet structure function or quark distribution. Versions of this program held in the CPC repository in Mendeley Data ADAV_v1_0; LAG2NS; 10.1016/0010-4655(94)00159-Y This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/rhs3h2jc9x.1
title: Collision of SU(2) gauge fields in 3+1 dimensions

description: Abstract The Yang–Mills equations provide a classical mean field description of the non-Abelian soft glue field dynamics in heavy ion collisions at high energies. A C++ code for the numerical solution on a three-dimensional gauge lattice is presented. Non-perturbative time-dependent solutions in position space are calculated in the weak coupling regime of a gauge lattice within the Hamiltonian approach of Kogut and Susskind. Applications are demonstrated by simulations of the Yang–Mills field dynamics... Title of program: ym3dsu2.cc Catalogue Id: ADLN_v1_0 Nature of problem Coherence effects are important in the description of the formation and evolution of the quark gluon plasma in ultra-relativistic heavy-ion collisions. In particular the description of the initial state of the two colliding nuclei requires the coherent evolution of colour fields generated by random sources. In order to develop an appropriate transport model for the early stage of high energetic nuclear collisions it is therefore necessary to study first pure Yang-Mills field dynamics as a cohere ... Versions of this program held in the CPC repository in Mendeley Data ADLN_v1_0; ym3dsu2.cc; 10.1016/S0010-4655(99)00484-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ttf5npg7m3.1
title: DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules

description: Abstract The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy, and where necessary, dipole surfaces must be provided. The programs use an exact (within the Born-Oppenheimer approximation) Hamiltonian, offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs use... Title of program: DIPOLE3 Catalogue Id: ADAN_v1_0 Nature of problem DIPOLE3 calculates dipole transition intensities between previously calculated wavefunction for both rotational and ro-vibrational transitions [1]. Versions of this program held in the CPC repository in Mendeley Data adan_v1_0; DIPOLE3; 10.1016/0010-4655(94)00139-S adan_v2_0; DIPOLE3; 10.1016/j.cpc.2003.10.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xzyxbjczd7.1
title: ALAM, a program for the calculation and expansion of molecular charge densities

description: Title of program: ALAM Catalogue Id: ACZW_v1_0 Nature of problem The single-electron probability density function for a closed-shell linear diatomic or triatomic molecule is calculated from a single- configuration molecular-orbital wavefunction that is made up of nucleus-centred Slater-Type-Orbitals (STO's). The resulting function is expanded in Legendre polynomials in a single-centre coordinate system. Versions of this program held in the CPC repository in Mendeley Data ACZW_v1_0; ALAM; 10.1016/0010-4655(80)90076-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/596fpn55vy.1
title: Electron scattering by closed shell diatomic molecules

description: Title of program: ELECTRON-MOLECULE SCATTERING Catalogue Id: ACQO_v1_0 Nature of problem A general computer code for studying the low energy electron scattering by closed shell diatomic molecule is presented. It is assumed that the molecule is constrained in its electronic state and does not vibrate or rotate during the collision. The K-matrix elements, the eigenphases and the elastic cross section are evaluted. Versions of this program held in the CPC repository in Mendeley Data ACQO_v1_0; ELECTRON-MOLECULE SCATTERING; 10.1016/0010-4655(70)90019-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/68j3ngc3d3.1
title: Classical relative motion of 2 particles

description: Title of program: EVAR Catalogue Id: ACQT_v1_0 Nature of problem Flexible representation of the classical relative motion of two particles interacting through a general central force. Versions of this program held in the CPC repository in Mendeley Data ACQT_v1_0; EVAR; 10.1016/0010-4655(71)90021-X ACQT_v2_0; EVAR EDITION 02; 10.1016/0010-4655(72)90068-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/727ny254hy.1
title: Non-relativistic form factor program for compton scattering of gamma rays by bound electrons

description: Title of program: COMPTON CROSS SECTIONS Catalogue Id: ACWW_v1_0 Nature of problem The program Compton cross sections performs the calculation of the cross-section profile for Compton scattering of gamma rays by the electrons of a complete subshell of an atom on the basis of nonrelativistic hydrogen-like one-electron wave functions. Versions of this program held in the CPC repository in Mendeley Data ACWW_v1_0; COMPTON CROSS SECTIONS; 10.1016/0010-4655(76)90023-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/822ftv6ms5.1
title: Acceleration of RANLUX

description: Abstract A pseudorandom number generator that was proposed by Lüscher and coded in Fortran by James has been accelerated by conversion to integer arithmetic. At the maximum “luxury” level, this results in a doubling of the execution speed while retaining all its other properties including the portability. Title of program: RANLUXI Catalogue Id: ACPR_v2_0 [ADFK] Nature of problem Any Monte Carlo calculation or simulation. Versions of this program held in the CPC repository in Mendeley Data ACPR_v1_0; RANLUX; 10.1016/0010-4655(94)90233-X ACPR_v2_0; RANLUXI; 10.1016/S0010-4655(97)00002-7 ACPR_v3_0; RANLUXASM; 10.1016/S0010-4655(97)00017-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/82kxgn3z7g.1
title: propBG: A program for calculating the intensity and the far-field profile of harmonics emitted by a dilute gas irradiated by an intense Gaussian or Bessel–Gauss laser beam

description: Abstract Using the Green's function of the scalar wave equation, the program propBG computes and analyzes the far-field amplitude of the harmonics generated when a linearly polarized Gaussian or Bessel–Gauss beam of order zero passes through a dilute gaseous atomic target. The user must supply the relevant atomic data, namely the intensity-dependent atomic dipole moments, linear atomic susceptibilities (both at the fundamental and the harmonic frequencies), and photoionization rate. Target depletion a... Title of program: propBG Catalogue Id: ADLO_v1_0 Nature of problem The program calculates conversion efficiencies and spatio-temporal far-field profiles of harmonics generated by a gaseous target irradiated by an intense Gaussian or Bessel-Gauss beam, given the relevant atomic data. Versions of this program held in the CPC repository in Mendeley Data ADLO_v1_0; propBG; 10.1016/S0010-4655(99)00493-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8rptrkk5mj.1
title: SIPSOL — A suite of subprograms for the solution of the linear equations arising from elliptic partial differential equations

description: Title of program: SIPSOL Catalogue Id: ACZL_v1_0 Nature of problem SIPSOL is a suite of subprograms for iteratively inverting a set of linear equations obtained from the discretisation of an arbitrary elliptic partial differential equation over a rectangular grid of mesh points. Versions of this program held in the CPC repository in Mendeley Data ACZL_v1_0; SIPSOL; 10.1016/0010-4655(79)90101-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/gt7jr7fm3t.1
title: ASYMPT: a program for calculating asymptotics of hyperspherical potential curves and adiabatic potentials

description: Abstract A FORTRAN program is presented which calculates asymptotics of potential curves and adiabatic potentials with an accuracy of O(ρ^(-2)) in the framework of the hyperspherical adiabatic (HSA) approach. Here, ρ is the hyperradius. It is shown that matrix elements of the equivalent operator corresponding to the perturbation ρ^(-2)have a simple form in the basis of the Coulomb parabolic functions in the body-fixed frame and can be easily computed for high values of total orbital momentum and ... Title of program: ASYMPT Catalogue Id: ADLL_v1_0 Nature of problem The purpose of this program is to calculate asymptotics of hyperspherical potential curves and adiabatic potentials with an accuracy of O(rho^-2) within the hyperspherical adiabatic approach [3,4]. Corrections to matrix elements of potential coupling are calculated as well. The program finds also the matching points between the numerical and asymptotic adiabatic curves within the given accuracy. The adiabatic potential asymptotics can be used for the calculation of the energy levels and radial ... Versions of this program held in the CPC repository in Mendeley Data ADLL_v1_0; ASYMPT; 10.1016/S0010-4655(99)00475-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/sp6j96v8pb.1
title: A Monte Carlo event generator for high energy hadron-hadron collisions - ECCO 2.0

description: Abstract ECCO is a Monte Carlo event generator for soft multiparticle production in high energy hadron-hadron collisions. It describes the geometrical aspects of a hadron with eikonal formalism and implements the dynamical aspects with self-similar branching of clusters. Following a brief review of the physics underlying ECCO, a detailed description of the program is presented. A sample main program and the output are given at the end. Title of program: ECCO 2.0 Catalogue Id: ACPM_v1_0 Nature of problem A hadron is a complicated, extended object. The majority of high energy hadron-hadron collision events contains a large number of final state hadrons. Because of the low transverse momenta of the produced hadrons, such process can not be understood in terms of the quantum chromo- dynamics (QCD) by using perturbative calculations. Versions of this program held in the CPC repository in Mendeley Data ACPM_v1_0; ECCO 2.0; 10.1016/0010-4655(93)90154-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/w55d8dn4kv.1
title: Nuclear penetrability and phase shift subroutine

description: Title of program: SCAT Catalogue Id: ACQF_v1_0 Nature of problem The subroutine SCAT numerically integrates the radial Schrodinger equation including a complex central Woods-Saxon potential and spin- orbit coupling for the case of a particle scattered by the nuclear and Coulomb force field of a target nucleus. The subroutine provides penetrabilities needed in the treatment of compound nucleus reactions and also phase shifts necessary to calculate elastic scattering and polarization angular distributions and reaction, total elastic and total cross sections. ... Versions of this program held in the CPC repository in Mendeley Data ACQF_v1_0; SCAT; 10.1016/0010-4655(69)90004-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/y8mzsj65ts.1
title: III. A computer program for calculation of reliable pair distribution functions of non-crystalline materials from limited diffraction data

description: Title of program: PAR Catalogue Id: ACYT_v1_0 Nature of problem This program calculates the final pair distribution function of non- crystalline materials on the basis of the experimental structure factor as calculated in part I of this series and the parameters of the small distance part of the pair distribution function as calculated in part II of this series. In this way, truncation errors may be eliminated from the final pair distribution function. Versions of this program held in the CPC repository in Mendeley Data ACYT_v1_0; PAR; 10.1016/0010-4655(78)90071-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/y8wk7bk5xk.1
title: MACH - a computer code for solution of the poloidal asymmetry eigenvalue problem in tokamaks

description: Abstract Evaluation of the poloidal dependence of the plasma density involves solving the equation for momentum balance along the magnetic field. This is transformed into an eigenvalue equation of the Mathieu type with an extra damping term. The method presented here for determination of the appropriate eigenvalue is much faster than traditional matrix determinant methods. Title of program: MACH Catalogue Id: ACPY_v1_0 Nature of problem The ions in a tokamak plasma gyrate around and stream along magnetic field lines that encircle the torus in both the poloidal (short- circumference) and toroidal (long circumference) directions. In the infinite aspect ratio limit, the geometry is cylindrical and the plasma ion density is poloidally symmetric, but at finite aspect ratios the symmetry is broken. Given a poloidal "Mach number" that is related to the plasma rotation velocity, the poloidal variation of the plasma density is determine ... Versions of this program held in the CPC repository in Mendeley Data ACPY_v1_0; MACH; 10.1016/0010-4655(94)90077-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/45zcj6rx95.1
title: Evaluation of a general three-denominator Lewis integral

description: Abstract An integral of the type. ∫ dq (q^2 +μ^2 _0 )^(l+1)(|q-q_1 |^2 +μ^2 _1 )^(m+1)(|q-q_2 |^2 +μ^2 _2 )^(n+1). is expressed by contour integration as a sum of two finite series for any finite values of l, m, n, thus avoiding parametric differentiation of a complicated closed form expression with respect to μ_0 , μ_1 , μ_2 . This integral is frequently encountered in studies of atomic, molecular, nuclear and plasma physics. Title of program: LEWIS Catalogue Id: ADCO_v1_0 Nature of problem Structural and collisional studies in atomic, molecular and nuclear physics often encounter a certain type of 3-denominator integrals in the course of the calculations [1]. These integrals (called here general Lewis integrals [2]) appear naturally whenever two or more centres of force are present and relative coordinates of the interacting particles are involved. We derive a closed analytic form for these integrals and demonstrate by a few examples the usefulness of the results. Versions of this program held in the CPC repository in Mendeley Data ADCO_v1_0; LEWIS; 10.1016/0010-4655(95)00121-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)