horton/gbasis/cholesky.h – Cholesky decomposition of (any) four-center integrals¶
cholesky(GB4IntegralWrapper *gbw4, double **uninit_result, double threshold)¶
Computes Cholesky vectors for a four-index object.
Only the 4-center integrals relevant for the decomposition are actually computed. This implementation computes slices of the four-index object for a pair of shells at a time. (This is because most implementations of a four-center work like that.)
A wrapper around a definition of the 4-center integral. See gbw.h
An output pointer. The Cholesky vectors will be allocated as part of this routine and the pointer to the Cholesky vectors is assigned to this output argument.
A threshold for the error on the (double) diagonal of the four-center object. The Cholesky decomposition stops when sufficient vectors are generated such that the error on the diagonal falls below this threshold.