cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/nh4gk75zfd.1
title: Relativistic and non-relativistic configuration interaction calculations for atoms having a closed core and two valence spin-orbitals

description: Title of program: SOCKITTOME 1 Catalogue Id: AAKA_v1_0 Nature of problem The problem is to obtain wavefunctions for bound atomic levels which permit accurate calculation of energies and transition probabilities. The low-Z Pauli approximation, which is correct to orders Z^3alpha^2 and Z^4alpha^2 in the energy (the non-relativistic energy is of order Z^2) is used to approximate the atomic Hamiltonian. The anti-Hermitian part of those operators characteristic of the Dirac theory is dropped. Versions of this program held in the CPC repository in Mendeley Data AAKA_v1_0; SOCKITTOME 1; 10.1016/0010-4655(69)90005-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.26302/sshade/experiment_soc_20181115_003
title: Fe K edge XAS HERFD (Kbeta1,3) and XES of synthetic Hägg-carbide Fe5C2 at ambient conditions
DOI: 10.17632/65h53xw9vb.1
title: Program package for calculating matrix elements of two-cluster structures in nuclei

description: Title of program: STOKER Catalogue Id: AAOH_v1_0 Nature of problem In the cluster model, the matrix elements of operators between Slater determinants of cluster structures must be evaluated by symbolic algebra programs because of their length and number. They are the building blocks for the matrix elements between nuclear eigenfunctions of total angular momentum and parity. Therefore the symbolic expressions have to be converted to an equivalent set of numerical data and the latter stored for easy access (by program PRO2C). Versions of this program held in the CPC repository in Mendeley Data aaoh_v1_0; STOKER; 10.1016/0010-4655(82)90052-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/6jzxxhxvvd.1
title: A general program to calculate atomic continuum processes incorporating model potentials and the Breit-Pauli Hamiltonian within the R-matrix method

description: Title of program: RMATRX STG1R Catalogue Id: AANR_v1_0 Nature of problem This program calculates all one-electron, two-electron and multipole radial integrals involving bound and continuum orbitals. These radial integrals enable the calculation of electron scattering and photoionization cross-sections for a general atomic system. Cross- sections between fine structure levels may be obtained by introducing relativistic effects through the Breit-Pauli Hamiltonian and pair coupling. The closed shell core of the target atom may be approximated by a model potential. The b ... Versions of this program held in the CPC repository in Mendeley Data aanr_v1_0; RMATRX STG1R; 10.1016/0010-4655(82)90076-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/bb9rc85jyh.1
title: Program package for calculating matrix elements of two-cluster structures in nuclei

description: Title of program: DFIDTH Catalogue Id: AAOG_v1_0 Nature of problem Matrix elements of operators between Slater determinants of two-cluster structures must be expanded into partial waves for the purpose of angular momentum projection. The expansion coefficients contain integrals over the spherical angles theta and psi. Versions of this program held in the CPC repository in Mendeley Data aaog_v1_0; DFIDTH; 10.1016/0010-4655(82)90052-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/hcthwrh7gt.1
title: An atomic multiconfigurational Dirac-Fock package

description: Title of program: MCDF Catalogue Id: AANC_v1_0 Nature of problem The relativistic Dirac-Fock equations are set up and solved numerically within the framework of the multiconfiguration approximation. This provides energy eigenvalues and orbital wavefunctions that can be used to calculate various atomic properties. ADAPTATION SUMMARY: Vol:Year:Page 66:1991:392 "0001 CONTWV" "Relativistic continuum wavefunction solver." W.F. Perger; V. Karighattam Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data AANC_v1_0; MCDF; 10.1016/0010-4655(80)90041-7 AANC_v2_0; CONTWVG; 10.1016/0010-4655(93)90136-Z AANC_v3_0; CONTWVSA version 1.0; 10.1016/S0010-4655(01)00208-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3g32dnt4c7.1
title: Fire — A code for computing the response of an inertial confinement fusion cavity gas to a target explosion

description: Title of program: FIRE Catalogue Id: AAHP_v1_0 Nature of problem One of the methods that has been suggested for protecting the first wall of a commercial inertial confinement fusion (ICF) reactor from the X-rays and ions emitted by an exploding target is to fill the cavity with a gas. The Fire code described in this article simulates the interaction of the target X-rays and ions with the gas, and computes the response of the gas to a target explosion. The results computed by the Fire code are useful for analyzing the thermal and mechanical response of a first ... Versions of this program held in the CPC repository in Mendeley Data AAHP_v1_0; FIRE; 10.1016/0010-4655(83)90034-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/896p5frgg9.1
title: A new version of AAKF (Reduced Tensor Matrix Elements) adapted to spectroscopic notation

description: Abstract Title of program: REDUCED TENSOR MATRIX ELEMENTS 2 Catalogue number: AAKP Program obtainable from: CPC Program Library, Queen's University of Belfast N. Ireland (see application form in this issue) Computer: Installation: IBM 360/75 University of Waterloo, Waterloo, Ont. Canada Operating system: OS/360 HASP II Programming languages used: FORTRAN IV High speed store required: 102 K bytes No. of bits per byte: 8 Overlay structure: None Other peripherals used: Card reader, line printer No. of ca... Title of program: REDUCED TENSOR MATRIX ELEMENTS 2 Catalogue Id: AAKP_v1_0 Nature of problem This program is a revision of Robb's TENSOR program which enables one to calculate... CORRECTION SUMMARY: Vol:Year:Page 13:1977:231 "000A CORRECTION 12/04/77" "A new version of AAKF (reduced tensor matrix elements) adapted to spectroscopic notation. (C.P.C. 9(1975)370)." C.F. Fischer; K.M.S. Saxena ADAPTATION SUMMARY: Vol:Year:Page 13:1977:289 "0001 ADAPT TENSOR 2 FOR PRODUCT" "Adaptation of the new version of the reduced tensor matrix elements (AAKP) program: inclusion of the evaluation of matrix elements of tensor products." K.M.S. Saxena ADAPTATION SUMMARY: Vol:Year:Page 16:1978:57 "0002ADAPT TENSOR 2 TO CHECK DATA" "Adaptation of the new version of the reduced matrix elements (AAKP) program; inclusion of the checking of the input data." K.M.S. Saxena Note: adaptation instructions are contained in source code Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data AAKP_v1_0; REDUCED TENSOR MATRIX ELEMENTS 2; 10.1016/0010-4655(75)90017-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/h7csg2bk2w.1
title: ASYPCK2, an extended version of ASYPCK

description: Title of program: ASYPCK2 Catalogue Id: AAJA_v2_0 [AANK] Nature of problem The program ASYPCK has been used extensively to obtain asymptotic solutions of the second-order differential equations of the type encountered in electron-ion and electron-atom scattering (for example in conjunction with the programs IMPACT and RMATRX. With increased usage a number of improvements and additional facilities have been developed and incorporated in this new version of ASYPCK, known as ASYPCK2. New features include a version for use on CRAY machines, a double precision version for u ... Versions of this program held in the CPC repository in Mendeley Data AAJA_v1_0; ASYPCK; 10.1016/0010-4655(80)90070-3 AAJA_v2_0; ASYPCK2; 10.1016/0010-4655(81)90032-1 AAJA_v3_0; ASYSLIM; 10.1016/0010-4655(81)90032-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/svhvrypc4t.1
title: Construction of symmetric group representation matrices and states

description: Title of program: MATTAB Catalogue Id: AAMH_v1_0 Nature of problem To check that the representation matrices produced by SYMRPMAT satisfy the group table produced by SYMGRPTB. Versions of this program held in the CPC repository in Mendeley Data aamh_v1_0; MATTAB; 10.1016/0010-4655(81)90132-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vv8s88txd9.1
title: Magnetic configurations for axisymmetric tandem mirror devices

description: Title of program: TANDEM Catalogue Id: AALK_v1_0 Nature of problem The program determines the physical parameters of desired magnetic configurations for axisymmetric tandem mirror devices consisting of a large number of magnetic coils. Two main problems are considered: 1) Calculation and optimization of resultant on and off-axis magnetic fields and 2) Calculation of the magnetic flux surfaces having the property that the magnetic field lines lie within them. Versions of this program held in the CPC repository in Mendeley Data AALK_v1_0; TANDEM; 10.1016/0010-4655(86)90038-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/w2rzy8mmz2.1
title: Muonic atom cascade program

description: Title of program: MUONIC ATOM CASCADE Catalogue Id: AAMA_v1_0 Nature of problem The radiative and Auger transition rates of a negative muon in an atomic cascade, as well as the muon depolarization are calculated, the intensities of X-rays are calculated, sorted and printed. User selected transitions and their intensities are optionally punched. Versions of this program held in the CPC repository in Mendeley Data AAMA_v1_0; MUONIC ATOM CASCADE; 10.1016/0010-4655(78)90099-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/w9s5yzmt57.1
title: Smoothing of data by least squares fitting

description: Title of program: SMOOTHF Catalogue Id: AALM_v1_0 Nature of problem This program uses a Fortran subroutine generated by a computer algebra package, for smoothing data. The weights used are derived from the applcation of formulae for least squares fitting. Versions of this program held in the CPC repository in Mendeley Data AALM_v1_0; SMOOTHF; 10.1016/0010-4655(86)90040-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/grh7ypgzfv.1
title: A vectorized code for the Monte Carlo computation of spin-dependent static potentials in QCD

description: Title of program: SPINSU3 Catalogue Id: AALH_v1_0 Nature of problem Spin-dependent forces between heavy quarks can be expressed in terms of vacuum expectation values of color electric and magnetic fields in the presence of a Wilson loop; their Monte Carlo computation requires the measurement of Wilson loops with two plaquette insertions on 'vertical' sides. Versions of this program held in the CPC repository in Mendeley Data AALH_v1_0; SPINSU3; 10.1016/0010-4655(86)90035-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/jpggbr57fh.1
title: II. Generator of atomic excited terms from angular considerations

description: Title of program: EXCGH Catalogue Id: AAKV_v1_0 Nature of problem The program generates the excited terms adapted to the computation of second order values of the energy, specific isotope shift, hyperfine structure, spin-orbit and dipole operators. It computes the angular part of the energy matrix and various operators and edits the results in a form suitable for Froese Fischer's multiconfigurational Hartree- Fock program. Versions of this program held in the CPC repository in Mendeley Data AAKV_v1_0; EXCGH; 10.1016/0010-4655(79)90037-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/rb2b838mps.1
title: Triatom, select and rotlev — For the calculation of the ro-vibrational levels of triatomic molecules

description: Title of program: SELECT Catalogue Id: AALP_v1_0 Nature of problem SELECT selects basis sets for TRIATOM. Versions of this program held in the CPC repository in Mendeley Data AALP_v1_0; SELECT; 10.1016/0010-4655(86)90042-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xv383wcbx2.1
title: Frozen core hartree-fock program for atomic discrete and continuous states

description: Title of program: ATOMIC FROZEN CORE HARTREE-FOCK Catalogue Id: AAKZ_v1_0 Nature of problem The present program calculates the excited state Hartree-Fock (HF) radial wave function of a single-electron in the 'frozen core' (FC) field of other electrons. The radial one-electron wave functions of the 'frozen core' are a soLUtion of the corresponding self-consistent field HF problem. The energy eigenvalue for single-electron discrete (bound) states, or the phase shift for continuous states are also calculated. Versions of this program held in the CPC repository in Mendeley Data AAKZ_v1_0; ATOMIC FROZEN CORE HARTREE-FOCK; 10.1016/0010-4655(79)90026-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/3tb9ypm3s5.1
title: Coulomb functions analytic in the energy

description: Abstract The Coulomb functions f(ϵ,l;ϱ) and g(ϵ,l;ϱ) are required for applications of quantum defect theory; ϵ is the Z-scaled energy, l the angular momentum quantum number and ϱ the Z-scaled radial coordinate. The functions f and g are analytic in ϵ. Power-series expansions are used to compute f and g and their derivatives with respect to ϱ. The computed value of the Wronskian gives an indication of the accuracy achieved. Title of program: COULAN Catalogue Id: AAJJ_v1_0 Nature of problem Quantum defect theory enables one to express values for various properties of atomic systems in terms of quantities which vary slowly as functions of the energy. In using the theory for ab-initio calculations, one requires the Coulomb functions f(epsilon, l; rho) and g(epsilon, l; rho) which are analytic in the energy variable epsilon. A program is provided for the computation of these functions. Versions of this program held in the CPC repository in Mendeley Data AAJJ_v1_0; COULAN; 10.1016/0010-4655(82)90047-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pytbf4t9rv.1
title: III. Analytic approximations of radial orbitals for multiconfigurational Hartree-Fock computations

description: Title of program: EDD Catalogue Id: AAKW_v1_0 Nature of problem An analytic non-relativistic atomic multiconfigurational variational program. Central field integrals and non orthogonality between orbitals are accepted. The program makes it possible easily to determine approximate excited orbitals in order to have initial values for the numerical multiconfigurational (MCHF) program. ADAPTATION SUMMARY: Vol:Year:Page 16:1979:325 "0001 QFO" "IV. Approximation of numerical orbitals by Slater functions." J.J. Labarthe Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data AAKW_v1_0; EDD; 10.1016/0010-4655(79)90038-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vtbx3vz5gx.1
title: A program for computing the conical functions of the first kind Pm -1 2 +iτ(x) for m = O and m = 1

description: Title of program: FCONIC Catalogue Id: AAQH_v1_0 Nature of problem The conical functions Pm(-1/2+i*tau)(x) appear in a wide range of physical applications. Here we mention boundary value problems for the Laplace equation in regions bounded by cones, by two intersecting spheres, or by one or two confocal hyperboloids of revolution. Further, these functions are used in the Mehler-Fock integral transform for problems in potential and heat theory, and in elementary particle physics. Versions of this program held in the CPC repository in Mendeley Data AAQH_v1_0; FCONIC; 10.1016/0010-4655(81)90129-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8pzwd7fg3z.1
title: A program to evaluate the reduced matrix elements of summations of one-particle tensor operators

description: Title of program: REDUCED TENSOR MATRIX ELEMENTS Catalogue Id: AAKF_v1_0 Nature of problem The program TENSOR evaluates the reduced matrix elements of a one- particle tensor operator between arbitrarily L-S-coupled configurations. ... CORRECTION SUMMARY: Vol:Year:Page 9:1975:268 "000ACORRECTION 14/11/74" "A program to evaluate the reduced matrix elements of summations of one-particle tensor operators. (C.P.C. 6(1973)132)." W.D. Robb ADAPTATION SUMMARY: Vol:Year:Page 11:1976:125 "0001 ADAPT TENSOR FOR PRODUCTS" "Adaptation of CIV3 to evaluate hyperfine structure." R. Glass; A. Hibbert CORRECTION SUMMARY: Vol:Year:Page 13:1977:231 "000B CORRECTION 12/04/77" "A program to evaluate the reduced matrix elements of summations of one-particle tensor operators. (C.P.C. 6(1973)132)." W.D. Robb Note: adaptation instructions are contained in source code Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data AAKF_v1_0; REDUCED TENSOR MATRIX ELEMENTS; 10.1016/0010-4655(73)90050-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/msz35s9fvy.1
title: PASCAL programs for identification of Lie algebras Part 1. Radical — a program to calculate the radical and nil radical of parameter-free and parameter-dependent lie algebras

description: Title of program: RADICAL Catalogue Id: AALB_v1_0 Nature of problem Given a Lie algebra L with structure constants which are either integers or polynomials with integer coefficients, RADICAL determines its radical (maximal solvable ideal) and nil radical (maximal nilpotent ideal). CORRECTION SUMMARY: Vol:Year:Page 47:1987:369 "000A CORRECTION 02/06/87" "PASCAL programs for indentification of Lie algebras. Part 1. RADICAL: a program to calculate the radical and nil radical of parameter-free and parameter-dependent Lie algebras. (C.P.C. 41(1986)105)." D.W. Rand Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data AALB_v1_0; RADICAL; 10.1016/0010-4655(86)90024-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/wxbw3n3dhb.1
title: Fine structure cross sections from reactance matrices

description: Title of program: JAJOM Catalogue Id: AAGJ_v1_0 Nature of problem The reactance matrices obtained from calculations in SL coupling are transformed to compute collision strengths for transitions between fine structure levels. Versions of this program held in the CPC repository in Mendeley Data AAGJ_v1_0; JAJOM; 10.1016/0010-4655(72)90071-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/yxtymv8r74.1
title: A new version of the general program to calculate atomic continuum processes using the r-matrix method

description: Title of program: A NEW VERSION OF RMATRX STG3 Catalogue Id: AAHH_v1_0 Nature of problem This program reads the hamiltonian matrix elements, the asymptotic potential coefficients and the dipole length and velocity matrix elements stored on a magnetic tape or disc file by A NEW VERSION of RMATRX STG2. ... ADAPTATION SUMMARY: Vol:Year:Page 22:1981:467 "0001 R-MATRIX POLARIZABILITIES" "R-matrix dynamic dipole polarizabilities." P. Shorer Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data AAHH_v1_0; A NEW VERSION OF RMATRX STG3; 10.1016/0010-4655(78)90004-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/pk82rcw45z.1
title: A program to calculate the eigenfunctions of the random phase approximation for two electron systems

description: Title of program: RPA TWO ELECTRON EIGENFUNCTION Catalogue Id: AAJD_v1_0 Nature of problem Knowledge of the eigenfunctions and eigenvalues of the random phase approximation (RPA) or time-dependent Hartree-Fock (TDHF) theory is sufficient for calculations of one electron properties for closed shell systems correct to at least first order in correlation. The eigenfunctions of two electron systems satisfy a pair of second order eigenvalue differential equations coupled by an integral term. These eigenfunctions, characterized by a principal quantum number n and an angular momentum quantum ... Versions of this program held in the CPC repository in Mendeley Data AAJD_v1_0; RPA TWO ELECTRON EIGENFUNCTION; 10.1016/0010-4655(80)90003-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/z6pyrw93nj.1
title: A reduce program for the calculation of geometrical characteristics of compactified multidimensional Riemannian space

description: Title of program: TAVI Catalogue Id: AADJ_v1_0 Nature of problem The construction of models describing the four fundamental interactions in the framework of the field theory formalism is currently a central physical problem. The generally covariant multidimensional theories of the Kaluza-Klein type are rather promising in this respect. To construct and analyze the Lagrangians and the equations of motion in this theory, knowledge of the connection, curvature, Ricci tensor, etc., for the group quotient space G/H is required. Versions of this program held in the CPC repository in Mendeley Data AADJ_v1_0; TAVI; 10.1016/0010-4655(85)90112-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/5gvjp5ywdj.1
title: RWSYST — A filing system for coefficients and eigenvectors

description: Title of program: RWSYST Catalogue Id: AAFC_v1_0 Nature of problem In most nuclear physics calculations sets of real numbers are used (e. g. eigenvectors, coefficient vectors) which are characterized by a set of quantum numbers. For the fast retrieval of the vectors, the quantum numbers can usually be encoded to an index and the vectors stored in direct access files. This method, however, is costly in disc space, since the vectors have variable length. A solution is needed which will combine the fast retrieval characteristic of direct access with the economy of ... Versions of this program held in the CPC repository in Mendeley Data AAFC_v1_0; RWSYST; 10.1016/0010-4655(86)90132-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)