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

#include <points.h>

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

Public Member Functions

 UKSFunctions (std::shared_ptr< BasisSet > primary, int max_points, int max_functions)
 
virtual ~UKSFunctions ()
 
void set_pointers (SharedMatrix Da_occ_AO)
 
void set_pointers (SharedMatrix Da_occ_AO, SharedMatrix Db_occ_AO)
 
void compute_points (std::shared_ptr< BlockOPoints > block)
 
std::vector< SharedMatrixscratch ()
 
std::vector< SharedMatrixD_scratch ()
 
void print (std::string out_fname="outfile", int print=2) const
 
void compute_orbitals (std::shared_ptr< BlockOPoints > block)
 
void set_Cs (SharedMatrix Cocc)
 
void set_Cs (SharedMatrix Caocc, SharedMatrix Cbocc)
 
- Public Member Functions inherited from psi::PointFunctions
 PointFunctions (std::shared_ptr< BasisSet > primary, int max_points, int max_functions)
 
virtual ~PointFunctions ()
 
std::shared_ptr< Vectorpoint_value (const std::string &key)
 
std::map< std::string,
SharedVector > & 
point_values ()
 
int ansatz () const
 
void set_ansatz (int ansatz)
 
std::shared_ptr< Matrixorbital_value (const std::string &key)
 
std::map< std::string,
SharedMatrix > & 
orbital_values ()
 
- 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
 
void set_deriv (int deriv)
 
void set_max_functions (int max_functions)
 
void set_max_points (int max_points)
 

Protected Member Functions

void build_temps ()
 Build temporary work arrays. More...
 
void allocate ()
 Allocate registers. More...
 
- Protected Member Functions inherited from psi::BasisFunctions
void build_spherical ()
 Setup spherical_transforms_. More...
 

Protected Attributes

SharedMatrix Da_AO_
 Density matrix, AO. More...
 
SharedMatrix Db_AO_
 Density matrix, AO. More...
 
SharedMatrix tempa_
 Buffer for half-transform. More...
 
SharedMatrix tempb_
 Buffer for half-transform. More...
 
SharedMatrix Da_local_
 Local D matrix. More...
 
SharedMatrix Db_local_
 Local D matrix. More...
 
SharedMatrix Ca_AO_
 Orbital coefficients, AO. More...
 
SharedMatrix Cb_AO_
 Orbital coefficients, AO. More...
 
SharedMatrix Ca_local_
 Orbital coefficeints, local AO. More...
 
SharedMatrix Cb_local_
 Orbital coefficeints, local AO. More...
 
- Protected Attributes inherited from psi::PointFunctions
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...
 

Constructor & Destructor Documentation

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

Member Function Documentation

void psi::UKSFunctions::allocate ( )
protectedvirtual

Allocate registers.

Reimplemented from psi::BasisFunctions.

void psi::UKSFunctions::build_temps ( )
protected

Build temporary work arrays.

void psi::UKSFunctions::compute_orbitals ( std::shared_ptr< BlockOPoints block)
virtual

Implements psi::PointFunctions.

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

Implements psi::PointFunctions.

std::vector< SharedMatrix > psi::UKSFunctions::D_scratch ( )
virtual

Implements psi::PointFunctions.

void psi::UKSFunctions::print ( std::string  out_fname = "outfile",
int  print = 2 
) const
virtual

Reimplemented from psi::BasisFunctions.

std::vector< SharedMatrix > psi::UKSFunctions::scratch ( )
virtual

Implements psi::PointFunctions.

void psi::UKSFunctions::set_Cs ( SharedMatrix  Cocc)
virtual

Implements psi::PointFunctions.

void psi::UKSFunctions::set_Cs ( SharedMatrix  Caocc,
SharedMatrix  Cbocc 
)
virtual

Implements psi::PointFunctions.

void psi::UKSFunctions::set_pointers ( SharedMatrix  Da_occ_AO)
virtual

Implements psi::PointFunctions.

void psi::UKSFunctions::set_pointers ( SharedMatrix  Da_occ_AO,
SharedMatrix  Db_occ_AO 
)
virtual

Implements psi::PointFunctions.

Member Data Documentation

SharedMatrix psi::UKSFunctions::Ca_AO_
protected

Orbital coefficients, AO.

SharedMatrix psi::UKSFunctions::Ca_local_
protected

Orbital coefficeints, local AO.

SharedMatrix psi::UKSFunctions::Cb_AO_
protected

Orbital coefficients, AO.

SharedMatrix psi::UKSFunctions::Cb_local_
protected

Orbital coefficeints, local AO.

SharedMatrix psi::UKSFunctions::Da_AO_
protected

Density matrix, AO.

SharedMatrix psi::UKSFunctions::Da_local_
protected

Local D matrix.

SharedMatrix psi::UKSFunctions::Db_AO_
protected

Density matrix, AO.

SharedMatrix psi::UKSFunctions::Db_local_
protected

Local D matrix.

SharedMatrix psi::UKSFunctions::tempa_
protected

Buffer for half-transform.

SharedMatrix psi::UKSFunctions::tempb_
protected

Buffer for half-transform.


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