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

#include <pstensor.h>

Public Member Functions

 DealiasBasisSet (std::shared_ptr< BasisSet > primary_, Options &options)
 
virtual ~DealiasBasisSet ()
 
void setDelta (double delta)
 Parameter entry. More...
 
void setBeta (double beta)
 
void setNCore (double n)
 
void setNCap (double n)
 
void setNL (double n)
 
void setNIntercalater (double n)
 
void setNDiffuse (double n)
 
void buildDealiasBasisSet ()
 Master build routine. More...
 
std::shared_ptr< BasisSetdealiasSet () const
 Convenience routine. More...
 

Protected Member Functions

void form_primary_alpha ()
 Helper functions. More...
 
void form_core ()
 
void form_diffuse ()
 
void form_intercalater ()
 
void form_cap ()
 
void form_basis ()
 

Protected Attributes

Optionsoptions_
 The options object. More...
 
std::shared_ptr< BasisSetprimary_
 The primary basis set. More...
 
std::vector< std::vector
< std::vector< double > > > 
primary_alpha_
 The effective alphas of the primary set [center][am][index]. More...
 
std::vector< std::vector
< std::vector< double > > > 
dealias_alpha_
 The alphas of the dealias set [center][am][index]. More...
 
std::shared_ptr< BasisSetdealias_
 The resultant dealias set. More...
 
double delta_
 Base for core and diffuse functions (~2) More...
 
double beta_
 Base for even-tempered cap functions (~3.5) More...
 
int nintercalater_
 Number of intercalaters per window (~1) More...
 
int ncore_
 Number of core functions per block (~1) More...
 
int ndiffuse_
 Number of diffuse functions per block (~1) More...
 
int ncap_
 Number of cap functions (~1) More...
 
int nl_
 Number of higher cardinal numbers to cap with. More...
 

Constructor & Destructor Documentation

psi::DealiasBasisSet::DealiasBasisSet ( std::shared_ptr< BasisSet primary_,
Options options 
)
psi::DealiasBasisSet::~DealiasBasisSet ( )
virtual

Member Function Documentation

void psi::DealiasBasisSet::buildDealiasBasisSet ( )

Master build routine.

std::shared_ptr<BasisSet> psi::DealiasBasisSet::dealiasSet ( ) const
inline

Convenience routine.

void psi::DealiasBasisSet::form_basis ( )
protected
void psi::DealiasBasisSet::form_cap ( )
protected
void psi::DealiasBasisSet::form_core ( )
protected
void psi::DealiasBasisSet::form_diffuse ( )
protected
void psi::DealiasBasisSet::form_intercalater ( )
protected
void psi::DealiasBasisSet::form_primary_alpha ( )
protected

Helper functions.

void psi::DealiasBasisSet::setBeta ( double  beta)
inline
void psi::DealiasBasisSet::setDelta ( double  delta)
inline

Parameter entry.

void psi::DealiasBasisSet::setNCap ( double  n)
inline
void psi::DealiasBasisSet::setNCore ( double  n)
inline
void psi::DealiasBasisSet::setNDiffuse ( double  n)
inline
void psi::DealiasBasisSet::setNIntercalater ( double  n)
inline
void psi::DealiasBasisSet::setNL ( double  n)
inline

Member Data Documentation

double psi::DealiasBasisSet::beta_
protected

Base for even-tempered cap functions (~3.5)

std::shared_ptr<BasisSet> psi::DealiasBasisSet::dealias_
protected

The resultant dealias set.

std::vector<std::vector<std::vector<double> > > psi::DealiasBasisSet::dealias_alpha_
protected

The alphas of the dealias set [center][am][index].

double psi::DealiasBasisSet::delta_
protected

Base for core and diffuse functions (~2)

int psi::DealiasBasisSet::ncap_
protected

Number of cap functions (~1)

int psi::DealiasBasisSet::ncore_
protected

Number of core functions per block (~1)

int psi::DealiasBasisSet::ndiffuse_
protected

Number of diffuse functions per block (~1)

int psi::DealiasBasisSet::nintercalater_
protected

Number of intercalaters per window (~1)

int psi::DealiasBasisSet::nl_
protected

Number of higher cardinal numbers to cap with.

Options& psi::DealiasBasisSet::options_
protected

The options object.

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

The primary basis set.

std::vector<std::vector<std::vector<double> > > psi::DealiasBasisSet::primary_alpha_
protected

The effective alphas of the primary set [center][am][index].


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