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Public Member Functions | List of all members
occ::qm::CanonicalOrthogonalizer Class Reference

#include <orthogonalizer.h>

Public Member Functions

 CanonicalOrthogonalizer ()
 
void build (const Mat &overlap, double threshold=1.0/std::numeric_limits< double >::epsilon())
 
const Mat & transformation_matrix () const
 
const Mat & inverse_transformation_matrix () const
 
double condition_number () const
 
bool is_built () const
 
Mat to_orthogonal_basis (const Mat &matrix) const
 
Mat from_orthogonal_basis (const Mat &matrix) const
 
void orthogonalize_molecular_orbitals (MolecularOrbitals &mo, const Mat &hamiltonian) const
 
void reset ()
 
bool is_well_conditioned () const
 

Constructor & Destructor Documentation

◆ CanonicalOrthogonalizer()

occ::qm::CanonicalOrthogonalizer::CanonicalOrthogonalizer ( )
inline

Member Function Documentation

◆ build()

void occ::qm::CanonicalOrthogonalizer::build ( const Mat &  overlap,
double  threshold = 1.0/std::numeric_limits< double >::epsilon() 
)

◆ condition_number()

double occ::qm::CanonicalOrthogonalizer::condition_number ( ) const
inline

◆ from_orthogonal_basis()

Mat occ::qm::CanonicalOrthogonalizer::from_orthogonal_basis ( const Mat &  matrix) const

◆ inverse_transformation_matrix()

const Mat & occ::qm::CanonicalOrthogonalizer::inverse_transformation_matrix ( ) const
inline

◆ is_built()

bool occ::qm::CanonicalOrthogonalizer::is_built ( ) const
inline

◆ is_well_conditioned()

bool occ::qm::CanonicalOrthogonalizer::is_well_conditioned ( ) const
inline

◆ orthogonalize_molecular_orbitals()

void occ::qm::CanonicalOrthogonalizer::orthogonalize_molecular_orbitals ( MolecularOrbitals &  mo,
const Mat &  hamiltonian 
) const

◆ reset()

void occ::qm::CanonicalOrthogonalizer::reset ( )
inline

◆ to_orthogonal_basis()

Mat occ::qm::CanonicalOrthogonalizer::to_orthogonal_basis ( const Mat &  matrix) const

◆ transformation_matrix()

const Mat & occ::qm::CanonicalOrthogonalizer::transformation_matrix ( ) const
inline
The documentation for this class was generated from the following file: