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

Three center overlap integral. More...

#include <3coverlap.h>

Public Member Functions

 ThreeCenterOverlapInt (std::vector< SphericalTransform > st, std::shared_ptr< BasisSet > bs1, std::shared_ptr< BasisSet > bs2, std::shared_ptr< BasisSet > bs3)
 
 ThreeCenterOverlapInt (std::shared_ptr< BasisSet > bs1, std::shared_ptr< BasisSet > bs2, std::shared_ptr< BasisSet > bs3)
 
virtual ~ThreeCenterOverlapInt ()
 
std::shared_ptr< BasisSetbasis ()
 Basis set on center one. More...
 
std::shared_ptr< BasisSetbasis1 ()
 Basis set on center one. More...
 
std::shared_ptr< BasisSetbasis2 ()
 Basis set on center two. More...
 
std::shared_ptr< BasisSetbasis3 ()
 Basis set on center three. More...
 
const double * buffer () const
 Buffer where the integrals are placed. More...
 
virtual void compute_shell (int, int, int)
 Compute the integrals of the form (a|c|b). More...
 
void normalize_am (const GaussianShell &, const GaussianShell &, const GaussianShell &)
 Normalize Cartesian functions based on angular momentum. More...
 
void pure_transform (const GaussianShell &, const GaussianShell &, const GaussianShell &)
 Perform pure (spherical) transform. More...
 

Protected Member Functions

void compute_pair (const GaussianShell &s1, const GaussianShell &s2, const GaussianShell &s3)
 

Protected Attributes

ObaraSaikaThreeCenterRecursion overlap_recur_
 
std::shared_ptr< BasisSetbs1_
 
std::shared_ptr< BasisSetbs2_
 
std::shared_ptr< BasisSetbs3_
 
double * buffer_
 Buffer to hold the source integrals. More...
 
double * temp_
 Buffer for spherical harmonics. More...
 
std::vector< SphericalTransformst_
 Vector of Sphericaltransforms. More...
 

Detailed Description

Three center overlap integral.

Constructor & Destructor Documentation

ThreeCenterOverlapInt::ThreeCenterOverlapInt ( std::vector< SphericalTransform st,
std::shared_ptr< BasisSet bs1,
std::shared_ptr< BasisSet bs2,
std::shared_ptr< BasisSet bs3 
)
psi::ThreeCenterOverlapInt::ThreeCenterOverlapInt ( std::shared_ptr< BasisSet bs1,
std::shared_ptr< BasisSet bs2,
std::shared_ptr< BasisSet bs3 
)
ThreeCenterOverlapInt::~ThreeCenterOverlapInt ( )
virtual

Member Function Documentation

std::shared_ptr< BasisSet > ThreeCenterOverlapInt::basis ( )

Basis set on center one.

std::shared_ptr< BasisSet > ThreeCenterOverlapInt::basis1 ( )

Basis set on center one.

std::shared_ptr< BasisSet > ThreeCenterOverlapInt::basis2 ( )

Basis set on center two.

std::shared_ptr< BasisSet > ThreeCenterOverlapInt::basis3 ( )

Basis set on center three.

const double* psi::ThreeCenterOverlapInt::buffer ( ) const
inline

Buffer where the integrals are placed.

void ThreeCenterOverlapInt::compute_pair ( const GaussianShell s1,
const GaussianShell s2,
const GaussianShell s3 
)
protected
void ThreeCenterOverlapInt::compute_shell ( int  sh1,
int  sh2,
int  sh3 
)
virtual

Compute the integrals of the form (a|c|b).

void ThreeCenterOverlapInt::normalize_am ( const GaussianShell ,
const GaussianShell ,
const GaussianShell  
)

Normalize Cartesian functions based on angular momentum.

ACS commented this out. The normalize:: function just returns 1.0, so this is not needed.

void ThreeCenterOverlapInt::pure_transform ( const GaussianShell s1,
const GaussianShell s2,
const GaussianShell s3 
)

Perform pure (spherical) transform.

Member Data Documentation

std::shared_ptr<BasisSet> psi::ThreeCenterOverlapInt::bs1_
protected
std::shared_ptr<BasisSet> psi::ThreeCenterOverlapInt::bs2_
protected
std::shared_ptr<BasisSet> psi::ThreeCenterOverlapInt::bs3_
protected
double* psi::ThreeCenterOverlapInt::buffer_
protected

Buffer to hold the source integrals.

ObaraSaikaThreeCenterRecursion psi::ThreeCenterOverlapInt::overlap_recur_
protected
std::vector<SphericalTransform> psi::ThreeCenterOverlapInt::st_
protected

Vector of Sphericaltransforms.

double* psi::ThreeCenterOverlapInt::temp_
protected

Buffer for spherical harmonics.


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