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Performance Tests a...
Performance Tests and Improvements on the rmcdhf and rci Programs of GRASP
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- Li, Yanting (author)
- Malmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM),Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China.
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- Li, Jinqing (author)
- Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China.
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- Song, Changxian (author)
- Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China.
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- Zhang, Chunyu (author)
- 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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- Si, Ran (author)
- Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China.
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- Wang, Kai (author)
- Anhui Normal Univ, Dept Phys, Wuhu 241000, Peoples R China.;Anhui Normal Univ, Anhui Key Lab Optoelect Mat Sci & Technol, Key Lab Funct Mol Solids, Minist Educ, Wuhu 241000, Peoples R China.;Hebei Univ, Coll Phys Sci & Technol, Hebei Key Lab Opt Elect Informat & Mat, Baoding 071002, Peoples R China.
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- Godefroid, Michel (author)
- Univ Libre Bruxelles, Spect Quantum Chem & Atmospher Remote Sensing, B-1050 Brussels, Belgium.
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- Gaigalas, Gediminas (author)
- Vilnius Univ, Inst Theoret Phys & Astron, Sauletekio Ave 3, LT-10222 Vilnius, Lithuania.
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- Jönsson, Per (author)
- Malmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM)
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- Chen, Chongyang (author)
- Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China.
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(creator_code:org_t)
- 2023-01-13
- 2023
- English.
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In: Atoms. - : MDPI. - 2218-2004. ; 11:1
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Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- relativistic self-consistent-field (SCF) procedure
- relativistic configuration interaction
- configuration state function generators
- performance tests
- code improvements
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Li, Yanting
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Li, Jinqing
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Song, Changxian
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Zhang, Chunyu
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Si, Ran
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Wang, Kai
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Godefroid, Miche ...
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Gaigalas, Gedimi ...
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Jönsson, Per
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Chen, Chongyang
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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Malmö University