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

#include <sointegral_onebody.h>

Inheritance diagram for psi::OneBodySOInt:
psi::PotentialSOInt psi::RelPotentialSOInt

Public Member Functions

 OneBodySOInt (const std::shared_ptr< OneBodyAOInt > &, const std::shared_ptr< IntegralFactory > &)
 
 OneBodySOInt (const std::shared_ptr< OneBodyAOInt > &, const IntegralFactory *)
 
virtual ~OneBodySOInt ()
 
std::shared_ptr< SOBasisSetbasis () const
 
std::shared_ptr< SOBasisSetbasis1 () const
 
std::shared_ptr< SOBasisSetbasis2 () const
 
std::shared_ptr< OneBodyAOIntob () const
 
virtual void compute (SharedMatrix result)
 
virtual void compute (std::vector< SharedMatrix > results)
 
virtual void compute_deriv1 (std::vector< SharedMatrix > result, const CdSalcList &cdsalcs)
 

Protected Member Functions

void common_init ()
 

Protected Attributes

std::shared_ptr< OneBodyAOIntob_
 
const IntegralFactoryintegral_
 
int deriv_
 
std::shared_ptr< SOBasisSetb1_
 
std::shared_ptr< SOBasisSetb2_
 

Constructor & Destructor Documentation

psi::OneBodySOInt::OneBodySOInt ( const std::shared_ptr< OneBodyAOInt > &  ob,
const std::shared_ptr< IntegralFactory > &  integral 
)
psi::OneBodySOInt::OneBodySOInt ( const std::shared_ptr< OneBodyAOInt > &  ob,
const IntegralFactory integral 
)
psi::OneBodySOInt::~OneBodySOInt ( )
virtual

Member Function Documentation

std::shared_ptr< SOBasisSet > psi::OneBodySOInt::basis ( ) const
std::shared_ptr< SOBasisSet > psi::OneBodySOInt::basis1 ( ) const
std::shared_ptr< SOBasisSet > psi::OneBodySOInt::basis2 ( ) const
void psi::OneBodySOInt::common_init ( void  )
protected
void psi::OneBodySOInt::compute ( SharedMatrix  result)
virtual

Computes a one-electron integral matrix. Only works for symmetric operators (multipole operators will not work).

Parameters
resultWhere the integrals are going.
void psi::OneBodySOInt::compute ( std::vector< SharedMatrix results)
virtual

Computes one-electron integral matrices. Should be able to handle multipole operators

Parameters
resultsWhere the integrals are going.
void psi::OneBodySOInt::compute_deriv1 ( std::vector< SharedMatrix result,
const CdSalcList cdsalcs 
)
virtual

Computes one-electron integral derivative matrices.

Parameters
resultWhere the integral derivatives are going.
cdsalcsThe Cartesian displacement SALCs that you are interested in.

Reimplemented in psi::PotentialSOInt, and psi::RelPotentialSOInt.

std::shared_ptr< OneBodyAOInt > psi::OneBodySOInt::ob ( ) const

Returns the underlying AO integral engine being used.

Member Data Documentation

std::shared_ptr<SOBasisSet> psi::OneBodySOInt::b1_
protected
std::shared_ptr<SOBasisSet> psi::OneBodySOInt::b2_
protected
int psi::OneBodySOInt::deriv_
protected
const IntegralFactory* psi::OneBodySOInt::integral_
protected
std::shared_ptr<OneBodyAOInt> psi::OneBodySOInt::ob_
protected

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