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

#include <cubature.h>

Public Member Functions

 BasisExtents (std::shared_ptr< BasisSet > primary, double delta)
 
virtual ~BasisExtents ()
 
void print (std::string OutFileRMR="outfile")
 Print a trace of these extents. More...
 
void set_delta (double delta)
 Reset delta and recompute extents. More...
 
double delta () const
 The cutoff value. More...
 
std::shared_ptr< BasisSetbasis () const
 The basis set this BasisExtents is built on. More...
 
std::shared_ptr< Vectorshell_extents () const
 WCS significant extent of each shell. More...
 
double maxR () const
 Maximum spatial extent over all atoms. More...
 

Protected Member Functions

void computeExtents ()
 Recompute and shell_extents_. More...
 

Protected Attributes

std::shared_ptr< BasisSetprimary_
 Basis this corresponds to. More...
 
double delta_
 Cutoff value for basis values. More...
 
std::shared_ptr< Vectorshell_extents_
 Significant extent of shells. More...
 
double maxR_
 Maximum extent. More...
 

Constructor & Destructor Documentation

psi::BasisExtents::BasisExtents ( std::shared_ptr< BasisSet primary,
double  delta 
)
psi::BasisExtents::~BasisExtents ( )
virtual

Member Function Documentation

std::shared_ptr<BasisSet> psi::BasisExtents::basis ( ) const
inline

The basis set this BasisExtents is built on.

void psi::BasisExtents::computeExtents ( )
protected

Recompute and shell_extents_.

double psi::BasisExtents::delta ( ) const
inline

The cutoff value.

double psi::BasisExtents::maxR ( ) const
inline

Maximum spatial extent over all atoms.

void psi::BasisExtents::print ( std::string  OutFileRMR = "outfile")

Print a trace of these extents.

void psi::BasisExtents::set_delta ( double  delta)
inline

Reset delta and recompute extents.

std::shared_ptr<Vector> psi::BasisExtents::shell_extents ( ) const
inline

WCS significant extent of each shell.

Member Data Documentation

double psi::BasisExtents::delta_
protected

Cutoff value for basis values.

double psi::BasisExtents::maxR_
protected

Maximum extent.

std::shared_ptr<BasisSet> psi::BasisExtents::primary_
protected

Basis this corresponds to.

std::shared_ptr<Vector> psi::BasisExtents::shell_extents_
protected

Significant extent of shells.


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