Psi4
Public Member Functions | Private Member Functions | Private Attributes | List of all members
psi::pk::AOShellSieveIterator Class Reference

#include <PK_workers.h>

Public Member Functions

 AOShellSieveIterator (std::shared_ptr< BasisSet > prim, SharedSieve sieve_input)
 Constructor. More...
 
void first ()
 Iterator functions. More...
 
void next ()
 
bool is_done ()
 
int p () const
 Accessor functions. More...
 
int q () const
 
int r () const
 
int s () const
 
AOFctSieveIterator integrals_iterator ()
 Sieved iterator over the basis functions of a given shell. More...
 

Private Member Functions

void populate_indices ()
 

Private Attributes

std::shared_ptr< BasisSetbs_
 
SharedSieve sieve_
 
const std::vector< std::pair
< int, int > > & 
shell_pairs_
 
size_t npairs_
 
size_t PQ_
 
size_t RS_
 
int P_
 
int Q_
 
int R_
 
int S_
 
bool done_
 

Detailed Description

AOShellSieveIterator provides an iterator over significant shell quartets using an ERISieve object.

Constructor & Destructor Documentation

psi::pk::AOShellSieveIterator::AOShellSieveIterator ( std::shared_ptr< BasisSet prim,
SharedSieve  sieve_input 
)

Constructor.

Member Function Documentation

void psi::pk::AOShellSieveIterator::first ( )

Iterator functions.

AOFctSieveIterator psi::pk::AOShellSieveIterator::integrals_iterator ( )

Sieved iterator over the basis functions of a given shell.

bool psi::pk::AOShellSieveIterator::is_done ( )
inline
void psi::pk::AOShellSieveIterator::next ( )
int psi::pk::AOShellSieveIterator::p ( ) const
inline

Accessor functions.

void psi::pk::AOShellSieveIterator::populate_indices ( )
private
int psi::pk::AOShellSieveIterator::q ( ) const
inline
int psi::pk::AOShellSieveIterator::r ( ) const
inline
int psi::pk::AOShellSieveIterator::s ( ) const
inline

Member Data Documentation

std::shared_ptr<BasisSet> psi::pk::AOShellSieveIterator::bs_
private
bool psi::pk::AOShellSieveIterator::done_
private
size_t psi::pk::AOShellSieveIterator::npairs_
private
int psi::pk::AOShellSieveIterator::P_
private
size_t psi::pk::AOShellSieveIterator::PQ_
private
int psi::pk::AOShellSieveIterator::Q_
private
int psi::pk::AOShellSieveIterator::R_
private
size_t psi::pk::AOShellSieveIterator::RS_
private
int psi::pk::AOShellSieveIterator::S_
private
const std::vector< std::pair<int, int> >& psi::pk::AOShellSieveIterator::shell_pairs_
private
SharedSieve psi::pk::AOShellSieveIterator::sieve_
private

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