Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::scf::SADGuess Class Reference

#include <sad.h>

Public Member Functions

 SADGuess (std::shared_ptr< BasisSet > basis, std::vector< std::shared_ptr< BasisSet >> atomic_bases, Options &options)
 
virtual ~SADGuess ()
 
void compute_guess ()
 
SharedMatrix Da () const
 
SharedMatrix Db () const
 
SharedMatrix Ca () const
 
SharedMatrix Cb () const
 
SharedMatrix huckel_guess ()
 
void set_atomic_fit_bases (std::vector< std::shared_ptr< BasisSet >> fit_bases)
 
void set_print (int print)
 
void set_debug (int debug)
 

Protected Member Functions

void common_init ()
 
void run_atomic_calculations (SharedMatrix &D_AO, SharedMatrix &Huckel_C, SharedVector &Huckel_E)
 
void form_gradient (SharedMatrix grad, SharedMatrix F, SharedMatrix D, SharedMatrix S, SharedMatrix X)
 
void get_uhf_atomic_density (std::shared_ptr< BasisSet > atomic_basis, std::shared_ptr< BasisSet > fit_basis, SharedVector occ_a, SharedVector occ_b, SharedMatrix D, SharedMatrix Chuckel, SharedVector Ehuckel)
 
void form_C_and_D (SharedMatrix X, SharedMatrix F, SharedMatrix C, SharedVector E, SharedMatrix Cocc, SharedVector occ, SharedMatrix D)
 
void form_D ()
 
void form_C ()
 

Protected Attributes

int print_
 
int debug_
 
std::shared_ptr< Moleculemolecule_
 
std::shared_ptr< BasisSetbasis_
 
std::vector< std::shared_ptr
< BasisSet > > 
atomic_bases_
 
std::vector< std::shared_ptr
< BasisSet > > 
atomic_fit_bases_
 
SharedMatrix AO2SO_
 
Optionsoptions_
 
SharedMatrix Da_
 
SharedMatrix Db_
 
SharedMatrix Ca_
 
SharedMatrix Cb_
 

Constructor & Destructor Documentation

psi::scf::SADGuess::SADGuess ( std::shared_ptr< BasisSet basis,
std::vector< std::shared_ptr< BasisSet >>  atomic_bases,
Options options 
)
psi::scf::SADGuess::~SADGuess ( )
virtual

Member Function Documentation

SharedMatrix psi::scf::SADGuess::Ca ( ) const
inline
SharedMatrix psi::scf::SADGuess::Cb ( ) const
inline
void psi::scf::SADGuess::common_init ( )
protected
void psi::scf::SADGuess::compute_guess ( )
SharedMatrix psi::scf::SADGuess::Da ( ) const
inline
SharedMatrix psi::scf::SADGuess::Db ( ) const
inline
void psi::scf::SADGuess::form_C ( )
protected
void psi::scf::SADGuess::form_C_and_D ( SharedMatrix  X,
SharedMatrix  F,
SharedMatrix  C,
SharedVector  E,
SharedMatrix  Cocc,
SharedVector  occ,
SharedMatrix  D 
)
protected
void psi::scf::SADGuess::form_D ( )
protected
void psi::scf::SADGuess::form_gradient ( SharedMatrix  grad,
SharedMatrix  F,
SharedMatrix  D,
SharedMatrix  S,
SharedMatrix  X 
)
protected
void psi::scf::SADGuess::get_uhf_atomic_density ( std::shared_ptr< BasisSet atomic_basis,
std::shared_ptr< BasisSet fit_basis,
SharedVector  occ_a,
SharedVector  occ_b,
SharedMatrix  D,
SharedMatrix  Chuckel,
SharedVector  Ehuckel 
)
protected
SharedMatrix psi::scf::SADGuess::huckel_guess ( )
void psi::scf::SADGuess::run_atomic_calculations ( SharedMatrix D_AO,
SharedMatrix Huckel_C,
SharedVector Huckel_E 
)
protected
void psi::scf::SADGuess::set_atomic_fit_bases ( std::vector< std::shared_ptr< BasisSet >>  fit_bases)
inline
void psi::scf::SADGuess::set_debug ( int  debug)
inline
void psi::scf::SADGuess::set_print ( int  print)
inline

Member Data Documentation

SharedMatrix psi::scf::SADGuess::AO2SO_
protected
std::vector<std::shared_ptr<BasisSet> > psi::scf::SADGuess::atomic_bases_
protected
std::vector<std::shared_ptr<BasisSet> > psi::scf::SADGuess::atomic_fit_bases_
protected
std::shared_ptr<BasisSet> psi::scf::SADGuess::basis_
protected
SharedMatrix psi::scf::SADGuess::Ca_
protected
SharedMatrix psi::scf::SADGuess::Cb_
protected
SharedMatrix psi::scf::SADGuess::Da_
protected
SharedMatrix psi::scf::SADGuess::Db_
protected
int psi::scf::SADGuess::debug_
protected
std::shared_ptr<Molecule> psi::scf::SADGuess::molecule_
protected
Options& psi::scf::SADGuess::options_
protected
int psi::scf::SADGuess::print_
protected

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