Psi4
Public Member Functions | Protected Attributes | List of all members
psi::PointFunctions Class Referenceabstract

#include <points.h>

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

Public Member Functions

 PointFunctions (std::shared_ptr< BasisSet > primary, int max_points, int max_functions)
 
virtual ~PointFunctions ()
 
virtual void compute_points (std::shared_ptr< BlockOPoints > block)=0
 
std::shared_ptr< Vectorpoint_value (const std::string &key)
 
std::map< std::string,
SharedVector > & 
point_values ()
 
virtual std::vector< SharedMatrixscratch ()=0
 
virtual std::vector< SharedMatrixD_scratch ()=0
 
int ansatz () const
 
void set_ansatz (int ansatz)
 
virtual void set_pointers (SharedMatrix Da_occ_AO)=0
 
virtual void set_pointers (SharedMatrix Da_occ_AO, SharedMatrix Db_occ_AO)=0
 
std::shared_ptr< Matrixorbital_value (const std::string &key)
 
std::map< std::string,
SharedMatrix > & 
orbital_values ()
 
virtual void compute_orbitals (std::shared_ptr< BlockOPoints > block)=0
 
virtual void set_Cs (SharedMatrix Cocc)=0
 
virtual void set_Cs (SharedMatrix Caocc, SharedMatrix Cbocc)=0
 
- Public Member Functions inherited from psi::BasisFunctions
 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 Attributes

int ansatz_
 Ansatz (0 - LSDA, 1 - GGA, 2 - Meta-GGA) More...
 
std::map< std::string,
std::shared_ptr< Vector > > 
point_values_
 Map of value names to Vectors containing values. More...
 
std::map< std::string,
std::shared_ptr< Matrix > > 
orbital_values_
 Map of value names to Matrices containing values. More...
 
- Protected Attributes inherited from psi::BasisFunctions
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...
 

Additional Inherited Members

- Protected Member Functions inherited from psi::BasisFunctions
void build_spherical ()
 Setup spherical_transforms_. More...
 
virtual void allocate ()
 Allocate registers. More...
 

Constructor & Destructor Documentation

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

Member Function Documentation

int psi::PointFunctions::ansatz ( ) const
inline
virtual void psi::PointFunctions::compute_orbitals ( std::shared_ptr< BlockOPoints block)
pure virtual

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

virtual void psi::PointFunctions::compute_points ( std::shared_ptr< BlockOPoints block)
pure virtual

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

virtual std::vector<SharedMatrix> psi::PointFunctions::D_scratch ( )
pure virtual

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

SharedMatrix psi::PointFunctions::orbital_value ( const std::string &  key)
std::map<std::string, SharedMatrix>& psi::PointFunctions::orbital_values ( )
inline
SharedVector psi::PointFunctions::point_value ( const std::string &  key)
std::map<std::string, SharedVector>& psi::PointFunctions::point_values ( )
inline
virtual std::vector<SharedMatrix> psi::PointFunctions::scratch ( )
pure virtual

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

void psi::PointFunctions::set_ansatz ( int  ansatz)
inline
virtual void psi::PointFunctions::set_Cs ( SharedMatrix  Cocc)
pure virtual

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

virtual void psi::PointFunctions::set_Cs ( SharedMatrix  Caocc,
SharedMatrix  Cbocc 
)
pure virtual

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

virtual void psi::PointFunctions::set_pointers ( SharedMatrix  Da_occ_AO)
pure virtual

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

virtual void psi::PointFunctions::set_pointers ( SharedMatrix  Da_occ_AO,
SharedMatrix  Db_occ_AO 
)
pure virtual

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

Member Data Documentation

int psi::PointFunctions::ansatz_
protected

Ansatz (0 - LSDA, 1 - GGA, 2 - Meta-GGA)

std::map<std::string, std::shared_ptr<Matrix> > psi::PointFunctions::orbital_values_
protected

Map of value names to Matrices containing values.

std::map<std::string, std::shared_ptr<Vector> > psi::PointFunctions::point_values_
protected

Map of value names to Vectors containing values.


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