Performance tests and improvements on the rmcdhf and rci programs of GRASP

Yanting Li; Jinqing Li; Changxian Song; Chunyu Zhang; Ran Si; Kai Wang; Michel Godefroid; Gediminas Gaigalas; Per Jönsson; Chongyang Chen; Kanti M. Aggarwal

doi:10.3390/atoms11010012

Performance tests and improvements on the rmcdhf and rci programs of GRASP

Yanting Li, Jinqing Li, Changxian Song, Chunyu Zhang, Ran Si^*, Kai Wang^*, Michel Godefroid, Gediminas Gaigalas, Per Jönsson, Chongyang Chen, Kanti M. Aggarwal (Editor)

^*Corresponding author for this work

Physics

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

18 Downloads (Pure)

Abstract

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.

Original language	English
Article number	12
Journal	Atoms
Volume	11
Issue number	1
DOIs	https://doi.org/10.3390/atoms11010012
Publication status	Published - 13 Jan 2023

Funding

This work was supported by the National Natural Science Foundation of China (Grant nos. 12104095 and 12074081). Y.L. acknowledges support from the China Scholarship Council with Grant No. 202006100114. K.W. expresses his gratitude for the support from the visiting researcher program at Fudan University. M.G. acknowledges support from the Belgian FWO and FNRS Excellence of Science Programme (EOSO022818F).

Keywords

relativistic self-consistent-field (SCF) procedure
relativistic configuration interaction
configuration state function generators
performance tests
code improvements

Access to Document

10.3390/atoms11010012Licence: CC BY 4.0

Li-etal-atoms-2023-Performance-tests-and-improvements-on-the-rmcdhf-and-rci-programs-of-GRASPFinal published version, 749 KBLicence: CC BY 4.0

Cite this

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AU - Wang, Kai

AU - Godefroid, Michel

AU - Gaigalas, Gediminas

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Performance tests and improvements on the rmcdhf and rci programs of GRASP

Abstract

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Keywords

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