Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::LinK Class Reference

#include <link.h>

Public Member Functions

 LinK (std::shared_ptr< BasisSet > basis_in, std::vector< SharedMatrix > &density_in)
 
 ~LinK ()
 
void Compute ()
 
void Update (const std::vector< SharedMatrix > &D_new)
 
std::vector< SharedMatrix > & J ()
 
std::vector< SharedMatrix > & K ()
 
void set_do_J (bool do_it)
 
void set_do_K (bool do_it)
 
void print_header () const
 

Protected Member Functions

void FindSignificantNuforMu_ (int mu_ind)
 
void FormSignificantShellPairList_ ()
 
void ContractIntegrals_ (int mu_ind, int lambda_ind, std::vector< std::pair< int, int > > &ml_integrals)
 

Protected Attributes

std::shared_ptr< BasisSetbasis_
 
bool do_J_
 
bool do_K_
 
bool do_wK_
 
std::vector< SharedMatrixD_
 
std::vector< SharedMatrixK_
 
std::vector< std::shared_ptr
< TwoBodyAOInt > > 
eri_
 
std::shared_ptr< IntegralFactoryfactory_
 Integral factory (must be retained for Spherical Transforms) More...
 
std::shared_ptr< ERISievesieve_
 ERI Sieve. More...
 
std::vector< std::vector
< std::pair< double, int > > > 
nu_for_mu_indices_
 
std::vector< std::vector
< std::pair< double, int > > > 
shell_to_shell_
 
std::vector< double > shell_max_q_sqr_
 
double shell_pair_threshold_sqr_
 
double integral_threshold_sqr_
 
long long int num_integrals_
 
long long int total_num_integrals_
 

Constructor & Destructor Documentation

LinK::LinK ( std::shared_ptr< BasisSet basis_in,
std::vector< SharedMatrix > &  density_in 
)
LinK::~LinK ( )

Member Function Documentation

void LinK::Compute ( )
void LinK::ContractIntegrals_ ( int  mu_ind,
int  lambda_ind,
std::vector< std::pair< int, int > > &  ml_integrals 
)
protected
void LinK::FindSignificantNuforMu_ ( int  mu_ind)
protected
void LinK::FormSignificantShellPairList_ ( )
protected
std::vector< SharedMatrix > & LinK::J ( )
std::vector< SharedMatrix > & LinK::K ( )
void LinK::print_header ( ) const
void LinK::set_do_J ( bool  do_it)
void LinK::set_do_K ( bool  do_it)
void LinK::Update ( const std::vector< SharedMatrix > &  D_new)

Member Data Documentation

std::shared_ptr<BasisSet> psi::LinK::basis_
protected
std::vector<SharedMatrix> psi::LinK::D_
protected
bool psi::LinK::do_J_
protected
bool psi::LinK::do_K_
protected
bool psi::LinK::do_wK_
protected
std::vector<std::shared_ptr<TwoBodyAOInt> > psi::LinK::eri_
protected
std::shared_ptr<IntegralFactory> psi::LinK::factory_
protected

Integral factory (must be retained for Spherical Transforms)

double psi::LinK::integral_threshold_sqr_
protected
std::vector<SharedMatrix> psi::LinK::K_
protected
std::vector<std::vector<std::pair<double, int> > > psi::LinK::nu_for_mu_indices_
protected
long long int psi::LinK::num_integrals_
protected
std::vector<double> psi::LinK::shell_max_q_sqr_
protected
double psi::LinK::shell_pair_threshold_sqr_
protected
std::vector<std::vector<std::pair<double, int> > > psi::LinK::shell_to_shell_
protected
std::shared_ptr<ERISieve> psi::LinK::sieve_
protected

ERI Sieve.

long long int psi::LinK::total_num_integrals_
protected

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