par Li, Y.T.;Li, Jin Qing;Song, Chang Xian;Zhang, Chun Yu;Si, Ran;Wang, Kai;Godefroid, Michel 
;Gaigalas, Gediminas;Jönsson, Per Ebbe P.;Chen, Chong Yang
Référence Atoms, 11, 1, 12
Publication Publié, 2023-01
;Gaigalas, Gediminas;Jönsson, Per Ebbe P.;Chen, Chong YangRéférence Atoms, 11, 1, 12
Publication Publié, 2023-01
Article révisé par les pairs
| Résumé : | The latest published version of GRASP (General-purpose Relativistic Atomic Structure Package), i.e., GRASP2018, retains a few suboptimal subroutines/algorithms, which reflect the limited memory and file storage of computers available in the 1980s. Here we show how the efficiency of the relativistic self-consistent-field (SCF) procedure of the multiconfiguration-Dirac–Hartree–Fock (MCDHF) method and the relativistic configuration-interaction (RCI) calculations can be improved significantly. Compared with the original GRASP codes, the present modified version reduces the CPU times by factors of a few tens or more. The MPI performances for all the original and modified codes are carefully analyzed. Except for diagonalization, all computational processes show good MPI scaling. |
