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Performance Tests and Improvements on the rmcdhf and rci Programs of GRASP
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China..ORCID iD: 0000-0001-5147-0094
Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China..
Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China..
Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China.;Univ Strathclyde, Dept Phys, Glasgow G40 NG, Scotland..
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2023 (English)In: Atoms, E-ISSN 2218-2004, Vol. 11, no 1, article id 12Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
MDPI, 2023. Vol. 11, no 1, article id 12
Keywords [en]
relativistic self-consistent-field (SCF) procedure, relativistic configuration interaction, configuration state function generators, performance tests, code improvements
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:mau:diva-58383DOI: 10.3390/atoms11010012ISI: 000914145300001Scopus ID: 2-s2.0-85146514316OAI: oai:DiVA.org:mau-58383DiVA, id: diva2:1739816
Available from: 2023-02-27 Created: 2023-02-27 Last updated: 2024-02-05Bibliographically approved

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Li, YantingJönsson, Per

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