Relativistic radial electron density functions and natural orbitals from GRASP2018

A new module, RDENSITY, of the GRASP2018 package [1] is presented for evaluating radial electron density function an atomic state described by a multiconfiguration Dirac-Hartree-Fock or configuration interaction wave in fully relativistic scheme. The present module version DENSITY [2] that was developed ATSP2K [3]. calculation spin-angular factors entering expression expectation value operator performed using angular momentum theory orbital, spin, and quasispin spaces, adopting generalized graphical technique [4]. natural orbitals (NOs) are evaluated from diagonalization matrix, taking advantage its ?-block structure. features code discussed detail, focusing on advantages properties NOs picture as mean investigating correlation effects. Program title: RDENSITY CPC Library link to program files: https://doi.org/10.17632/4sdrf5kfzd.1 Licensing provisions: MIT license Programming language: FORTRAN 95 Nature problem: This determines MCDHF approximation. It also evaluates diagonalizing matrix. Solution method: Building second quantization - Spherical symmetry averaging Evaluating matrix elements one-body excitation operators (CSF) space spaces. Additional comments including restrictions unusual features: We lowest states Mg II. functions consisted four non-interacting blocks total 79 000 CSFs. took around 2 minutes computer with Intel(R) Xeon(R) Gold 6148 processor @ 2.4 GHz. Fortran General Relativistic Atomic Structure Package, C. Froese Fischer, G. Gaigalas, P. Jönsson J. Biero?, Comput. Phys. Commun. 237 (2019) 184-187. Multiconfiguration ATSP2K-package, A. Borgoo, O. Scharf, Gaigalas M. Godefroid, 181 (2010) 426-439 An MCHF atomic-structure large-scale calculations, Tachiev, 176 (2007) 559-579 efficient approach integrations structure Z. Rudzikas, B: At. Mol. Phys., 30 (1997) 3747-3771