Performance Tests and Improvements on the rmcdhf and rci Programs of GRASP
نویسندگان
چکیده
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 computers available in 1980s. Here we show how efficiency relativistic self-consistent-field (SCF) procedure multiconfiguration-Dirac–Hartree–Fock (MCDHF) method configuration-interaction (RCI) calculations can be improved significantly. Compared with original codes, present modified reduces CPU times by factors tens or more. MPI performances for all codes are carefully analyzed. Except diagonalization, computational processes good scaling.
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ژورنال
عنوان ژورنال: Atoms
سال: 2023
ISSN: ['2218-2004']
DOI: https://doi.org/10.3390/atoms11010012