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• W2078834032 abstract "During the past decade, the Ratip program has been developed to calculate the electronic structure and properties of atoms and ions. This code, which is now organized as a suite of programs, provides a powerful platform today to generate and evaluate atomic data for open-shell atoms, including level energies and energy shifts, transition probabilities, Auger parameters as well as a variety of excitation, ionization and recombination amplitudes and cross sections. Although the Ratip program focus on properties with just one electron within the continuum, recent emphasis was placed also on second-order processes as well as on the combination of different types of transition amplitudes in order to explore more complex spectra. Here, I present and discuss the (design of the) Ratip program and make available a major part of the code for public use. Selected examples show a few of its possible applications, while reference is made to a much wider range of computations as supported by the program. The Ratip program has been developed as a scalar Fortran 90/95 code and provides a simple make feature which help port the code to different platforms and architectures.Program summaryProgram title:RatipCatalogue identifier: AEMA_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMA_v1_0.htmlProgram obtainable from: CPC Program Library, Queenʼs University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 256 562No. of bytes in distributed program, including test data, etc.: 4 975 979Distribution format: tar.gzProgramming language: ANSI standard Fortran 90/95 and subsequent developmentsComputer: PCs and workstationsOperating system: Suse, Debian and Ubuntu LinuxRAM: Memory requirements strongly depend on the size of the bound-state wave functions, the property considered as well as the special features selected during the computations.Word size: All real variables are parametrized by a selected kind parameter and, thus, can easily be adapted to any required precision as supported by the compiler. Presently, the kind parameter is set to double precision (two 32-bit words) in the module rabs_constant.Classification: 2.1, 2.9Subprograms used:Cat Id Title ReferenceADCU_v1_0  Grasp92  CPC 94 (1996) 249Full-size tableTable optionsView in workspaceDownload as CSVNature of problem: Ab-initio calculations of atomic properties and data are required in science and technology, not just within the traditional areas of astro and plasma physics but also in several recently emerging research fields. Hereby, often quite different demands arise with regard to the accuracy of the data, the elements of interest as well as their stage of ionization. Therefore, it is desirable to provide a code which is applicable to all elements of the periodic table and which can help incorporate the dominant electron–electron correlation and relativistic effects on equal footings into the computations.Solution method: Atomic bound-state wave functions from Grasp92 [1] for different levels and charge states are combined with continuum orbitals to calculate many-electron transition amplitudes and properties as derived from these amplitudes. Three major types of transition amplitudes refer to the electron–electron interaction, based on the Dirac–Coulomb–Breit Hamiltonian, the electron–photon interaction for the coupling of atoms to the radiation field as well as the electron–nucleus (hyperfine) interaction due to the electric and magnetic multipole fields of the nucleus. Apart from the electric-dipole approximation to the electron–photon interaction, this includes also other — electric and magnetic — multipole components of the radiation field. All computations are performed within the framework of the multiconfiguration Dirac–Fock (MCDF) method as implemented in Grasp92 [1] and its recent successors [2].Restrictions: Relativistic calculations of atomic properties are restricted mainly by the size of the wave functions and the (virtual) excitations that can be taken into account with regard to a given set of reference configurations. Further restrictions of the present implementation concern:•Despite the relativistic formulation of atomic properties based on Diracʼs equation, all calculations are performed within the no-pair approximation; no attempt has been made to incorporate contributions from the negative continuum or radiative corrections beyond some simple estimate of the vacuum polarization and the electron self-energy to the level energies.•Continuum orbitals are always generated within a static potential (of the corresponding ionic core) and are utilized to construct distorted waves with well-defined total angular momentum and parity. No continuum (interchannel) interactions are taken into account in the construction of scattering states if one (or more) electrons is in the continuum.•As in Grasp92 [1], antisymmetric subshell states with more than two equivalent electrons are supported only for j ⩽9/2⩽9/2.•If wave functions are defined with regard to different configuration lists to represent, for example, the initial and final state of a selected photo- or autoionizing transition, the same order of atomic orbitals (and usually also the same core) has to be used for generating the atomic bound states. The program terminates with an error message if this is not the case.•The use of non-orthogonal orbital sets for the representation of initial, intermediate or final atomic states is supported only by a few selected programs, while “orthogonality” is assumed otherwise for the evaluation of the many-electron amplitudes apart from the active electrons.Unusual features: The Ratip program is designed as a suite of programs where each of them help calculate one or a few closely related atomic properties, and for a given set of atomic levels. To make use of these programs, it is usually assumed that the wave functions for all bound states have been generated before by means of the Grasp92 [1] or some equivalent code. However, a clear and simple interface is made between the computation of the bound states and their use within the Ratip program [3] by applying only the (standard) input and output files from Grasp92, such as the definition of nuclear parameters (.iso), configuration lists (.csl), radial orbitals (.rwf) and mixing coefficient (.mix) files.To specify the bound states of interest, most calculations within the Ratip program refer to the level numbers as they (do) occur in Grasp92 for a given configuration basis. Care has been taken that this selection and reference to the atomic levels can be handled flexibly but with some proper tests on the atomic property under consideration. Each program component of Ratip is controlled by an interactive dialog at the beginning of its execution and enables the user to select individual transitions as well as the particular mode of computation. All major results are usually compiled in tables and printed to some summary file, which is specific to each component. The units of energies, rates and cross sections in these tabulations can be specified during the input (from a number of possible choices) if the default is considered not to be appropriate.Various (modern design) principles of Fortran 90/95 have been applied in developing the Ratip code [4], including the use of modules, the definition of derived data structures, the use of logical flags and the dynamic allocation of all important arrays. Therefore, there are no serious restrictions with regard to the number of open shells, nor to the grid size or the number of atomic transitions that can be calculated within a single run of some component. While some of Ratipʼs code is common to all programs and is provided by a number of core modules, each component usually refers also to some own(ed) data structures and procedures which are specific to its application.Running time: 20 minutes on a standard laptop for all test cases.References:[1]F.A. Parpia, C.F. Fischer, I.P. Grant, Comput. Phys. Commun. 94 (1996) 249.[2]P. Jonsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Commun. 177 (2007) 597.[3]S. Fritzsche, J. Elec. Spec. Rel. Phen. 114–116 (2001) 1155.[4]M. Metcalf, J. Reid, Fortran 90/95 Explained, Oxford University Press, 1996." @default.
• W2078834032 created "2016-06-24" @default.
• W2078834032 creator A5047063187 @default.
• W2078834032 date "2012-07-01" @default.
• W2078834032 modified "2023-10-14" @default.
• W2078834032 title "The Ratip program for relativistic calculations of atomic transition, ionization and recombination properties" @default.
• W2078834032 cites W1964200233 @default.
• W2078834032 cites W1964428612 @default.
• W2078834032 cites W1966364189 @default.
• W2078834032 cites W1972739240 @default.
• W2078834032 cites W1973312628 @default.
• W2078834032 cites W1973612230 @default.
• W2078834032 cites W1973698819 @default.
• W2078834032 cites W1974771690 @default.
• W2078834032 cites W1976917947 @default.
• W2078834032 cites W1980601086 @default.
• W2078834032 cites W1981861269 @default.
• W2078834032 cites W1985263068 @default.
• W2078834032 cites W1985361034 @default.
• W2078834032 cites W1985800748 @default.
• W2078834032 cites W1985866866 @default.
• W2078834032 cites W1986120582 @default.
• W2078834032 cites W1989534780 @default.
• W2078834032 cites W1992582712 @default.
• W2078834032 cites W1993167609 @default.
• W2078834032 cites W1994849816 @default.
• W2078834032 cites W1998952408 @default.
• W2078834032 cites W2001557869 @default.
• W2078834032 cites W2002811980 @default.
• W2078834032 cites W2004299184 @default.
• W2078834032 cites W2006205957 @default.
• W2078834032 cites W2007409095 @default.
• W2078834032 cites W2009304399 @default.
• W2078834032 cites W2009357095 @default.
• W2078834032 cites W2014209007 @default.
• W2078834032 cites W2019455213 @default.
• W2078834032 cites W2019482562 @default.
• W2078834032 cites W2020861330 @default.
• W2078834032 cites W2022988461 @default.
• W2078834032 cites W2024191803 @default.
• W2078834032 cites W2031543118 @default.
• W2078834032 cites W2032288234 @default.
• W2078834032 cites W2035443102 @default.
• W2078834032 cites W2037309028 @default.
• W2078834032 cites W2038468346 @default.
• W2078834032 cites W2042776130 @default.
• W2078834032 cites W2044764675 @default.
• W2078834032 cites W2048577833 @default.
• W2078834032 cites W2050689348 @default.
• W2078834032 cites W2053141071 @default.
• W2078834032 cites W2053732532 @default.
• W2078834032 cites W2055350855 @default.
• W2078834032 cites W2060404191 @default.
• W2078834032 cites W2060681550 @default.
• W2078834032 cites W2062342763 @default.
• W2078834032 cites W2063350359 @default.
• W2078834032 cites W2063587079 @default.
• W2078834032 cites W2067218118 @default.
• W2078834032 cites W2067525063 @default.
• W2078834032 cites W2070410237 @default.
• W2078834032 cites W2075490961 @default.
• W2078834032 cites W2075823509 @default.
• W2078834032 cites W2079101169 @default.
• W2078834032 cites W2081178678 @default.
• W2078834032 cites W2081270947 @default.
• W2078834032 cites W2083138298 @default.
• W2078834032 cites W2083936316 @default.
• W2078834032 cites W2086522800 @default.
• W2078834032 cites W2087248533 @default.
• W2078834032 cites W2087708073 @default.
• W2078834032 cites W2089465321 @default.
• W2078834032 cites W2090239974 @default.
• W2078834032 cites W2091164232 @default.
• W2078834032 cites W2091332283 @default.
• W2078834032 cites W2094251929 @default.
• W2078834032 cites W2096640691 @default.
• W2078834032 cites W2098894765 @default.
• W2078834032 cites W2108296616 @default.
• W2078834032 cites W2113653751 @default.
• W2078834032 cites W2114536676 @default.
• W2078834032 cites W2116978763 @default.
• W2078834032 cites W2119667785 @default.
• W2078834032 cites W2120473746 @default.
• W2078834032 cites W2121011701 @default.
• W2078834032 cites W2127761960 @default.
• W2078834032 cites W2136640364 @default.
• W2078834032 cites W2137662357 @default.
• W2078834032 cites W2144094931 @default.
• W2078834032 cites W2146452159 @default.
• W2078834032 cites W2147342258 @default.
• W2078834032 cites W2149052849 @default.
• W2078834032 cites W2149532629 @default.
• W2078834032 cites W2150458660 @default.
• W2078834032 cites W2151424868 @default.
• W2078834032 cites W2155820310 @default.
• W2078834032 cites W2160621265 @default.
• W2078834032 cites W2161835997 @default.
• W2078834032 cites W2163194582 @default.

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