GRASP2018—A Fortran 95 version of the General Relativistic Atomic Structure Package

Published: 29-01-2019| Version 1 | DOI: 10.17632/x574wpp2vg.1
C. Froese Fischer,
G. Gaigalas,
P. Jönsson,
J. Bieroń


The present Grasp2018 is an updated Fortran 95 version of the recommended block versions of programs from Grasp2K Version 1_1 for large-scale calculations Jönsson et al. (2013). MPI programs are included so that all major tasks can be executed using parallel computers. Tools have been added that simplify the generation of configuration state function expansions for the multireference single- and double computational model. Names of programs have been changed to accurately reflect the task performed by the code. Modifications to the relativistic self-consistent field program have been made that, in some instances, greatly reduce the number of iterations needed for determining the requested eigenvalues and the memory required. Changes have been made to the relativistic configuration interaction program to substantially cut down on the time for constructing the Hamiltonian matrix for configuration state function expansions based on large orbital sets. In the case of a finite nucleus the grid points have been changed so that the first non-zero point is Z-dependent as for the point nucleus. A number of tools have been developed to generate LaTeX tables of eigenvalue composition, energies, transition data and lifetimes. Tools for plotting and analyzing computed properties along an iso-electronic sequence have also been added. A number of minor errors have been corrected. A detailed manual is included that describes different aspects of the package as well as the steps needed in order to produce reliable results.