Software

 

2018 – present

GRASP2018—A Fortran 95 version of the General Relativistic Atomic Structure Package
(One of the most cited Computer Physics Communications article since 2019)
Licensing provisions: MIT license
CPC Library link to program file:
http://dx.doi.org/10.17632/x574wpp2vg.1

The present Grasp2018 is an updated Fortran 95 version of the recommended block versions of programs from Grasp2K Version 1_1 [P. Jönsson, G. Gaigalas, J. Bieroń, C. Froese Fischer, and I. P. Grant, Comput. Phys. Commun. 184, 2197 (2013)] for large-scale calculations.

An introduction to relativistic theory as implemented in GRASP2018 is available at
https://doi.org/10.3390/atoms11010007.
GRASP2018 Manual for Users is available at https://doi.org/10.3390/atoms11040068.
For description of a program library for computing pure spin–angular coefficients for one- and two-particle operators in GRASP package, see Atoms Journal.

A new future for Grasp2018:
○ Atomic Multiconfiguration Calculations Based on Configuration State Function Generators.
○ Fine-tuning of Atomic Energies in Relativistic Multiconfiguration Calculations.

Angular coefficients for symmetry-adapted configuration states in jj-coupling
Licensing provisions: MIT license
CPC Library link to program files:
https://doi.org/10.17632/jjpff3pysn.1
Code Ocean capsule:
https://doi.org/10.24433/CO.3772334.v1

The module SpinAngularis based on Julia, a new programming language for scientific computing, and supports a simple access to all (completely) reduced tensors, coefficients of fractional parentage for subshells with j ≤9/2 as well as the re-coupling coefficients from this formalism. Moreover, this module has been worked out for multiple purposes, including 1) the accurate calculation of atomic properties, 2) further studies on spin-angular integration theory, 3) the development of new or existing computer programs as well as 4) the manipulation of reduced matrix elements from this theory. The present implementation will therefore help advance the algebraic evaluation of many-electron (transition) amplitudes and to apply the theory to newly emerging research areas.

Coupling: The program for searching optimal coupling scheme in atomic theory
Licensing provisions: MIT license
CPC Library link to program files:
http://dx.doi.org/10.17632/7tv9n8g24w.1

The Coupling performs the transformation of atomic state functions from a LSJ-coupled configuration state function bases such (CSF) basis into several other CSF bases such as jj, LK, JK, JJ, and many others.

Crystal field module for the general relativistic atomic structure package
Licensing provisions: MIT license
CPC Library link to program files:
https://doi.org/10.17632/fksxwwjbx6.1

The program is designed as a part of the Grasp2018 package for the computation of Stark splitting in crystal field in the point charge crystal field approximation.

ris4: A program for relativistic isotope shift calculations
Licensing provisions: MIT license
CPC Library link to program files:
http://dx.doi.org/10.17632/8vjpf69zch.1

The program ris4 (Relativistic Isotope Shift) calculates normal and specific mass shift parameters as well as field shift electronic factors from relativistic multiconfiguration Dirac–Hartree–Fock wave functions.

Relativistic radial electron density functions and natural orbitals from GRASP2018
Licensing provisions: MIT license
CPC Library link to program files:
https://doi.org/10.17632/4sdrf5kfzd.1

The program is designed as a part of the Grasp2018 package for the computation of radial electron density function of an atomic state described by a multiconfiguration Dirac-Hartree-Fock or configuration interaction wave function in the fully relativistic scheme.