| Title |
Performance tests and improvements on the rmcdhf and rci programs of GRASP / |
| Authors |
Li, Yanting ; Li, Jinqing ; Song, Ch ; Zhang, Ch ; Si, Ran ; Wang, Kai ; Gedefroid, Michel ; Gaigalas, Gediminas ; Jonsson, Per ; Chen, Ch |
| DOI |
10.3390/atoms11010012 |
| Full Text |
|
| Is Part of |
Atoms.. Basel : MDPI. 2023, vol. 11, iss. 1, art. no. 12, p. [1-25].. eISSN 2218-2004 |
| Keywords [eng] |
relativistic self-consistent-field (SCF) procedure ; relativistic configuration interaction ; configuration state function generators ; performance tests ; code improvements |
| Abstract [eng] |
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. |
| Published |
Basel : MDPI |
| Type |
Journal article |
| Language |
English |
| Publication date |
2023 |
| CC license |
|
