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

#include <local.h>

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

Public Member Functions

 Localizer (std::shared_ptr< BasisSet > primary_, std::shared_ptr< Matrix > C)
 
virtual ~Localizer ()
 
virtual void print_header () const =0
 Print out the localization algorithm and parameters. More...
 
virtual void localize ()=0
 Perform the localization algorithm. More...
 
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)
 

Static Public Member Functions

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 Member Functions

void common_init ()
 Set defaults. More...
 

Protected Attributes

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::Localizer::Localizer ( std::shared_ptr< BasisSet primary_,
std::shared_ptr< Matrix C 
)
psi::Localizer::~Localizer ( )
virtual

Member Function Documentation

std::shared_ptr< Localizer > psi::Localizer::build ( const std::string &  type,
std::shared_ptr< BasisSet primary,
std::shared_ptr< Matrix C 
)
static
std::shared_ptr< Localizer > psi::Localizer::build ( const std::string &  type,
std::shared_ptr< BasisSet primary,
std::shared_ptr< Matrix C,
Options options 
)
static
std::shared_ptr< Localizer > psi::Localizer::build ( std::shared_ptr< BasisSet primary,
std::shared_ptr< Matrix C,
Options options 
)
static
void psi::Localizer::common_init ( void  )
protected

Set defaults.

bool psi::Localizer::converged ( ) const
inline
std::shared_ptr< Matrix > psi::Localizer::fock_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.

std::shared_ptr<Matrix> psi::Localizer::L ( ) const
inline
virtual void psi::Localizer::localize ( )
pure virtual

Perform the localization algorithm.

Implemented in psi::PMLocalizer, and psi::BoysLocalizer.

virtual void psi::Localizer::print_header ( ) const
pure virtual

Print out the localization algorithm and parameters.

Implemented in psi::PMLocalizer, and psi::BoysLocalizer.

void psi::Localizer::set_bench ( int  bench)
inline
void psi::Localizer::set_convergence ( double  convergence)
inline
void psi::Localizer::set_debug ( int  debug)
inline
void psi::Localizer::set_maxiter ( int  maxiter)
inline
void psi::Localizer::set_print ( int  print)
inline
std::shared_ptr<Matrix> psi::Localizer::U ( ) const
inline

Member Data Documentation

int psi::Localizer::bench_
protected

Bench flag.

std::shared_ptr<Matrix> psi::Localizer::C_
protected

Delocalized Orbitals.

bool psi::Localizer::converged_
protected

Did the algorithm converge?

double psi::Localizer::convergence_
protected

Relative convergence criteria.

int psi::Localizer::debug_
protected

Debug flug.

std::shared_ptr<Matrix> psi::Localizer::L_
protected

Localized Orbitals.

int psi::Localizer::maxiter_
protected

Maximum number of iterations.

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

Primary orbital basis set.

int psi::Localizer::print_
protected

Print flag.

std::shared_ptr<Matrix> psi::Localizer::U_
protected

MO -> LO transformation.


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