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

#include <points.h>

Inheritance diagram for psi::BasisFunctions:
psi::PointFunctions psi::RKSFunctions psi::UKSFunctions

Public Member Functions

 BasisFunctions (std::shared_ptr< BasisSet > primary, int max_points, int max_functions)
 
virtual ~BasisFunctions ()
 
void compute_functions (std::shared_ptr< BlockOPoints > block)
 
SharedMatrix basis_value (const std::string &key)
 
std::map< std::string,
SharedMatrix > & 
basis_values ()
 
int max_functions () const
 
int max_points () const
 
int deriv () const
 
virtual void print (std::string out_fname="outfile", int print=2) const
 
void set_deriv (int deriv)
 
void set_max_functions (int max_functions)
 
void set_max_points (int max_points)
 

Protected Member Functions

void build_spherical ()
 Setup spherical_transforms_. More...
 
virtual void allocate ()
 Allocate registers. More...
 

Protected Attributes

std::shared_ptr< BasisSetprimary_
 Basis set for this BasisFunctions. More...
 
bool puream_
 Pure AM or not. More...
 
int max_points_
 Maximum number of points in a block. More...
 
int max_functions_
 Maximum number of functions in a block. More...
 
int deriv_
 Maximum derivative to compute. More...
 
std::map< std::string,
SharedMatrix
basis_values_
 Map of value names to Matrices containing values. More...
 
std::map< std::string,
SharedMatrix
basis_temps_
 Map of temp names to Matrices containing temps. More...
 
std::vector< std::vector
< std::tuple< int, int, double > > > 
spherical_transforms_
 [L]: pure_index, cart_index, coef More...
 

Constructor & Destructor Documentation

psi::BasisFunctions::BasisFunctions ( std::shared_ptr< BasisSet primary,
int  max_points,
int  max_functions 
)
psi::BasisFunctions::~BasisFunctions ( )
virtual

Member Function Documentation

void psi::BasisFunctions::allocate ( )
protectedvirtual

Allocate registers.

Reimplemented in psi::UKSFunctions, and psi::RKSFunctions.

SharedMatrix psi::BasisFunctions::basis_value ( const std::string &  key)
std::map<std::string, SharedMatrix>& psi::BasisFunctions::basis_values ( )
inline
void psi::BasisFunctions::build_spherical ( )
protected

Setup spherical_transforms_.

void psi::BasisFunctions::compute_functions ( std::shared_ptr< BlockOPoints block)
int psi::BasisFunctions::deriv ( ) const
inline
int psi::BasisFunctions::max_functions ( ) const
inline
int psi::BasisFunctions::max_points ( ) const
inline
void psi::BasisFunctions::print ( std::string  out_fname = "outfile",
int  print = 2 
) const
virtual

Reimplemented in psi::UKSFunctions, and psi::RKSFunctions.

void psi::BasisFunctions::set_deriv ( int  deriv)
inline
void psi::BasisFunctions::set_max_functions ( int  max_functions)
inline
void psi::BasisFunctions::set_max_points ( int  max_points)
inline

Member Data Documentation

std::map<std::string, SharedMatrix > psi::BasisFunctions::basis_temps_
protected

Map of temp names to Matrices containing temps.

std::map<std::string, SharedMatrix > psi::BasisFunctions::basis_values_
protected

Map of value names to Matrices containing values.

int psi::BasisFunctions::deriv_
protected

Maximum derivative to compute.

int psi::BasisFunctions::max_functions_
protected

Maximum number of functions in a block.

int psi::BasisFunctions::max_points_
protected

Maximum number of points in a block.

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

Basis set for this BasisFunctions.

bool psi::BasisFunctions::puream_
protected

Pure AM or not.

std::vector<std::vector<std::tuple<int,int,double> > > psi::BasisFunctions::spherical_transforms_
protected

[L]: pure_index, cart_index, coef


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