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

#include <local.h>

Inheritance diagram for psi::BoysLocalizer:
psi::Localizer

Public Member Functions

 BoysLocalizer (std::shared_ptr< BasisSet > primary, std::shared_ptr< Matrix > C)
 
virtual ~BoysLocalizer ()
 
virtual void print_header () const
 Print out the localization algorithm and parameters. More...
 
virtual void localize ()
 Perform the localization algorithm. More...
 
- Public Member Functions inherited from psi::Localizer
 Localizer (std::shared_ptr< BasisSet > primary_, std::shared_ptr< Matrix > C)
 
virtual ~Localizer ()
 
std::shared_ptr< Matrixfock_update (std::shared_ptr< Matrix > F_orig)
 Given a Fock matrix in the original basis (usually diagonal), produce an ordered copy in the local basis, and reorder L and U. More...
 
std::shared_ptr< MatrixL () const
 
std::shared_ptr< MatrixU () const
 
bool converged () const
 
void set_print (int print)
 
void set_debug (int debug)
 
void set_bench (int bench)
 
void set_convergence (double convergence)
 
void set_maxiter (int maxiter)
 

Protected Member Functions

void common_init ()
 Set defaults. More...
 
- Protected Member Functions inherited from psi::Localizer
void common_init ()
 Set defaults. More...
 

Additional Inherited Members

- Static Public Member Functions inherited from psi::Localizer
static std::shared_ptr< Localizerbuild (const std::string &type, std::shared_ptr< BasisSet > primary, std::shared_ptr< Matrix > C)
 
static std::shared_ptr< Localizerbuild (const std::string &type, std::shared_ptr< BasisSet > primary, std::shared_ptr< Matrix > C, Options &options)
 
static std::shared_ptr< Localizerbuild (std::shared_ptr< BasisSet > primary, std::shared_ptr< Matrix > C, Options &options)
 
- Protected Attributes inherited from psi::Localizer
int print_
 Print flag. More...
 
int debug_
 Debug flug. More...
 
int bench_
 Bench flag. More...
 
double convergence_
 Relative convergence criteria. More...
 
int maxiter_
 Maximum number of iterations. More...
 
std::shared_ptr< BasisSetprimary_
 Primary orbital basis set. More...
 
std::shared_ptr< MatrixC_
 Delocalized Orbitals. More...
 
std::shared_ptr< MatrixL_
 Localized Orbitals. More...
 
std::shared_ptr< MatrixU_
 MO -> LO transformation. More...
 
bool converged_
 Did the algorithm converge? More...
 

Constructor & Destructor Documentation

psi::BoysLocalizer::BoysLocalizer ( std::shared_ptr< BasisSet primary,
std::shared_ptr< Matrix C 
)
psi::BoysLocalizer::~BoysLocalizer ( )
virtual

Member Function Documentation

void psi::BoysLocalizer::common_init ( void  )
protected

Set defaults.

void psi::BoysLocalizer::localize ( )
virtual

Perform the localization algorithm.

Implements psi::Localizer.

void psi::BoysLocalizer::print_header ( ) const
virtual

Print out the localization algorithm and parameters.

Implements psi::Localizer.


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