ERKALE
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eri_precursor_t Struct Reference

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_tic
 Contraction for first center (Na)
 
std::vector< contr_tjc
 Array of exponents for second center (Nb)
 
arma::mat S
 Overlap of primitives on i and j (Na,Nb)
 

Detailed Description

Precursor data for ERIs.


The documentation for this struct was generated from the following file: