Performance Tests and Improvements on the <tt>rmcdhf</tt> and <tt>rci</tt> Programs of <sans-serif>GRASP</sans-serif>

Performance Tests and Improvements on the <tt>rmcdhf</tt> and <tt>rci</tt> Programs of <sans-serif>GRASP</sans-serif>

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...

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Bibliographic Details
Main Authors: Yanting Li, Jinqing Li, Changxian Song, Chunyu Zhang, Ran Si, Kai Wang, Michel Godefroid, Gediminas Gaigalas, Per Jönsson, Chongyang Chen
Format: Article
Language:English
Published: MDPI AG 2023-01-01
Series:Atoms
Subjects:
relativistic self-consistent-field (SCF) procedure
relativistic configuration interaction
configuration state function generators
performance tests
code improvements
Online Access:https://www.mdpi.com/2218-2004/11/1/12

Internet

https://www.mdpi.com/2218-2004/11/1/12

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