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Performance Tests and Improvements on the rmcdhf and rci Programs of GRASP

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.
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.
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.
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.
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.
Godefroid, Michel (author)
Univ Libre Bruxelles, Spect Quantum Chem & Atmospher Remote Sensing, B-1050 Brussels, Belgium.
Gaigalas, Gediminas (author)
Vilnius Univ, Inst Theoret Phys & Astron, Sauletekio Ave 3, LT-10222 Vilnius, Lithuania.
Jönsson, Per (author)
Malmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM)
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.
In: Atoms. - : MDPI. - 2218-2004. ; 11:1
  • Journal article (peer-reviewed)
Abstract Subject headings
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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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