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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: