Curing basis set overcompleteness with pivoted Cholesky decompositions
نویسندگان
چکیده
منابع مشابه
LAPACK-Style Codes for Pivoted Cholesky and QR Updating
Routines exist in LAPACK for computing the Cholesky factorization of a symmetric positive definite matrix and in LINPACK there is a pivoted routine for positive semidefinite matrices. We present new higher level BLAS LAPACK-style codes for computing this pivoted factorization. We show that these can be many times faster than the LINPACK code. Also, with a new stopping criterion, there is more r...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2019
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5139948