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

#include <direct_screening.h>

Public Member Functions

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

std::shared_ptr< BasisSetbasis_
 
bool do_J_
 
bool do_K_
 
bool do_wK_
 
std::vector< SharedMatrixD_
 
std::vector< SharedMatrixJ_
 
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...
 

Constructor & Destructor Documentation

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

Member Function Documentation

void DirectScreening::Compute ( )
std::vector< SharedMatrix > & DirectScreening::J ( )
std::vector< SharedMatrix > & DirectScreening::K ( )
void DirectScreening::print_header ( ) const
void DirectScreening::set_do_J ( bool  do_it)
void DirectScreening::set_do_K ( bool  do_it)
void DirectScreening::Update ( const std::vector< SharedMatrix > &  D_new)

Member Data Documentation

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

Integral factory (must be retained for Spherical Transforms)

std::vector<SharedMatrix> psi::DirectScreening::J_
protected
std::vector<SharedMatrix> psi::DirectScreening::K_
protected
std::shared_ptr<ERISieve> psi::DirectScreening::sieve_
protected

ERI Sieve.


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