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

#include <fisapt.h>

Public Member Functions

 FISAPTSCF (std::shared_ptr< JK > jk, double enuc, std::shared_ptr< Matrix > S, std::shared_ptr< Matrix > X, std::shared_ptr< Matrix > T, std::shared_ptr< Matrix > V, std::shared_ptr< Matrix > W, std::shared_ptr< Matrix > C, Options &options)
 
virtual ~FISAPTSCF ()
 
void compute_energy ()
 
std::map< std::string, double > & scalars ()
 
std::map< std::string,
std::shared_ptr< Vector > > & 
vectors ()
 
std::map< std::string,
std::shared_ptr< Matrix > > & 
matrices ()
 

Protected Member Functions

void print_orbitals (const std::string &header, int start, std::shared_ptr< Vector > eps)
 Print orbitals. More...
 

Protected Attributes

Optionsoptions_
 Global options object. More...
 
std::shared_ptr< JKjk_
 Global JK object. More...
 
std::map< std::string, double > scalars_
 Map of scalars. More...
 
std::map< std::string,
std::shared_ptr< Vector > > 
vectors_
 Map of vectors. More...
 
std::map< std::string,
std::shared_ptr< Matrix > > 
matrices_
 Map of matrices. More...
 

Constructor & Destructor Documentation

psi::fisapt::FISAPTSCF::FISAPTSCF ( std::shared_ptr< JK jk,
double  enuc,
std::shared_ptr< Matrix S,
std::shared_ptr< Matrix X,
std::shared_ptr< Matrix T,
std::shared_ptr< Matrix V,
std::shared_ptr< Matrix W,
std::shared_ptr< Matrix C,
Options options 
)
psi::fisapt::FISAPTSCF::~FISAPTSCF ( )
virtual

Member Function Documentation

void psi::fisapt::FISAPTSCF::compute_energy ( )
std::map<std::string, std::shared_ptr<Matrix> >& psi::fisapt::FISAPTSCF::matrices ( )
inline
void psi::fisapt::FISAPTSCF::print_orbitals ( const std::string &  header,
int  start,
std::shared_ptr< Vector eps 
)
protected

Print orbitals.

std::map<std::string, double>& psi::fisapt::FISAPTSCF::scalars ( )
inline
std::map<std::string, std::shared_ptr<Vector> >& psi::fisapt::FISAPTSCF::vectors ( )
inline

Member Data Documentation

std::shared_ptr<JK> psi::fisapt::FISAPTSCF::jk_
protected

Global JK object.

std::map<std::string, std::shared_ptr<Matrix> > psi::fisapt::FISAPTSCF::matrices_
protected

Map of matrices.

Options& psi::fisapt::FISAPTSCF::options_
protected

Global options object.

std::map<std::string, double> psi::fisapt::FISAPTSCF::scalars_
protected

Map of scalars.

std::map<std::string, std::shared_ptr<Vector> > psi::fisapt::FISAPTSCF::vectors_
protected

Map of vectors.


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