JJGEN: A flexible program for generating lists of jj-coupled configuration state functions

The success of large scale relativistic multiconfiguration Dirac–Hartree–Fock calculations for atomic systems rely on judiciously chosen configuration expansions. Dependent on the atomic system as well as on the studied properties, various correlation effects need to be considered. Based on the active set approach, this program allows the user to generate general lists of jj-coupled configuration state functions to be used as input to the grasp2K multiconfiguration Dirac–Hartree–Fock package [P. Jönsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. (2007), in press].Program summaryProgram title: JJGENCatalogue identifier: ADZG_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZG_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's 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.: 10 673No. of bytes in distributed program, including test data, etc.: 430 543Distribution format: tar.gzProgramming language: FortranComputer: Intel compatible PCOperating system: Linux, UnixWord size: 32 bitsClassification: 7.3Nature of problem: Generation of lists of jj-coupled configuration state functions to describe different electron correlation effects in many-electron atoms.Solution method: From a set of reference configurations a list of jj-coupled configuration state functions is generated by excitations to an active set of orbitals. Imposing restrictions on the allowed excitations the configuration expansion can be targeted to describe different correlation effects.Restrictions: The complexity of the cases that can be handled is entirely determined by the grasp2K package [P. Jönsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. (2007), in press] used for the generation of the electronic wave-functions.Running time: CPU time required to execute test cases: few seconds.