ERKALE
ERKALE - DFT from Hel
 All Classes Functions Variables Friends Pages
Public Member Functions | Private Member Functions | Private Attributes | List of all members
AtomTable Class Reference

Public Member Functions

 AtomTable ()
 Consructor.
 
 ~AtomTable ()
 Destructor.
 
void fill (const std::vector< bf_t > &bas, bool verbose)
 Fill table.
 
double getERI (size_t i, size_t j, size_t k, size_t l) const
 Get ERI from table.
 
arma::mat calcJ (const arma::mat &P) const
 Form Coulomb matrix.
 
arma::mat calcK (const arma::mat &P) const
 Form exchange matrix.
 

Private Member Functions

size_t idx (size_t i, size_t j, size_t k, size_t l) const
 Calculate index in integral table.
 

Private Attributes

size_t Nbf
 Amount of functions.
 
std::vector< bfpair_tpairs
 List of pairs.
 
std::vector< double > ints
 Table of integrals.
 

The documentation for this class was generated from the following files: