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psi::AOShellCombinationsIterator Class Reference

#include <integral.h>

Classes

struct  ShellQuartet
 

Public Member Functions

 AOShellCombinationsIterator (std::shared_ptr< BasisSet >bs1, std::shared_ptr< BasisSet >bs2, std::shared_ptr< BasisSet >bs3, std::shared_ptr< BasisSet >bs4)
 
 AOShellCombinationsIterator ()
 
void init (std::shared_ptr< BasisSet >bs1, std::shared_ptr< BasisSet >bs2, std::shared_ptr< BasisSet >bs3, std::shared_ptr< BasisSet >bs4)
 
void first ()
 
void next ()
 
bool is_done ()
 
int p () const
 
int q () const
 
int r () const
 
int s () const
 
int end_of_PK () const
 
AOIntegralsIterator integrals_iterator ()
 

Private Attributes

ShellQuartet current
 
int usi_arr [3]
 
int usj_arr [3]
 
int usk_arr [3]
 
int usl_arr [3]
 
int usii
 
int usjj
 
int uskk
 
int usll
 
int upk
 
int num_unique_pk
 
bool done
 
std::shared_ptr< BasisSetbs1_
 
std::shared_ptr< BasisSetbs2_
 
std::shared_ptr< BasisSetbs3_
 
std::shared_ptr< BasisSetbs4_
 

Detailed Description

Constructor & Destructor Documentation

AOShellCombinationsIterator::AOShellCombinationsIterator ( std::shared_ptr< BasisSet bs1,
std::shared_ptr< BasisSet bs2,
std::shared_ptr< BasisSet bs3,
std::shared_ptr< BasisSet bs4 
)
AOShellCombinationsIterator::AOShellCombinationsIterator ( )

Member Function Documentation

int psi::AOShellCombinationsIterator::end_of_PK ( ) const
inline
void AOShellCombinationsIterator::first ( )
void AOShellCombinationsIterator::init ( std::shared_ptr< BasisSet bs1,
std::shared_ptr< BasisSet bs2,
std::shared_ptr< BasisSet bs3,
std::shared_ptr< BasisSet bs4 
)
AOIntegralsIterator AOShellCombinationsIterator::integrals_iterator ( )
bool psi::AOShellCombinationsIterator::is_done ( )
inline
void AOShellCombinationsIterator::next ( )
int psi::AOShellCombinationsIterator::p ( ) const
inline
int psi::AOShellCombinationsIterator::q ( ) const
inline
int psi::AOShellCombinationsIterator::r ( ) const
inline
int psi::AOShellCombinationsIterator::s ( ) const
inline

Member Data Documentation

std::shared_ptr<BasisSet> psi::AOShellCombinationsIterator::bs1_
private
std::shared_ptr<BasisSet> psi::AOShellCombinationsIterator::bs2_
private
std::shared_ptr<BasisSet> psi::AOShellCombinationsIterator::bs3_
private
std::shared_ptr<BasisSet> psi::AOShellCombinationsIterator::bs4_
private
ShellQuartet psi::AOShellCombinationsIterator::current
private
bool psi::AOShellCombinationsIterator::done
private
int psi::AOShellCombinationsIterator::num_unique_pk
private
int psi::AOShellCombinationsIterator::upk
private
int psi::AOShellCombinationsIterator::usi_arr[3]
private
int psi::AOShellCombinationsIterator::usii
private
int psi::AOShellCombinationsIterator::usj_arr[3]
private
int psi::AOShellCombinationsIterator::usjj
private
int psi::AOShellCombinationsIterator::usk_arr[3]
private
int psi::AOShellCombinationsIterator::uskk
private
int psi::AOShellCombinationsIterator::usl_arr[3]
private
int psi::AOShellCombinationsIterator::usll
private

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