Precursor data for ERIs. More...
#include <eriworker.h>
Public Attributes | |
arma::vec | AB |
Distance between centers A and B. | |
arma::mat | zeta |
Sum of exponents (Na,Nb) | |
arma::cube | P |
Coordinates of center of product gaussian P, dimension (Na,Nb,3) | |
arma::cube | PA |
Distance between P and shell i center (Na,Nb,3) | |
arma::cube | PB |
Distance between P and shell j center (Na,Nb,3) | |
std::vector< contr_t > | ic |
Contraction for first center (Na) | |
std::vector< contr_t > | jc |
Array of exponents for second center (Nb) | |
arma::mat | S |
Overlap of primitives on i and j (Na,Nb) | |
Precursor data for ERIs.