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

#include <pstensor.h>

Public Member Functions

 PseudoTrial ()
 
 ~PseudoTrial ()
 
SharedMatrix getI () const
 
SharedMatrix getIPS () const
 
SharedMatrix getQ () const
 
SharedMatrix getR () const
 
SharedMatrix getA () const
 

Protected Member Functions

void common_init ()
 
void print_header ()
 
void form_molecule ()
 
void form_bases ()
 
void form_grid ()
 
void form_Spp ()
 
void form_Spd ()
 
void form_Sdd ()
 
void form_Sa ()
 
void form_Sa3 ()
 
void form_Sa4 ()
 
void form_Sa2 ()
 
void form_Xpp ()
 
void form_Spd3 ()
 
void form_Cdp ()
 
void form_Sdd4 ()
 
void form_Xdd ()
 
void form_Rp ()
 
void form_Rd ()
 
void form_Rp2 ()
 
void form_Rd2 ()
 
void form_Ra ()
 
void form_Q ()
 
void form_P ()
 
void form_SX ()
 
void form_A ()
 
void form_I ()
 
void form_Ips ()
 
void verify ()
 

Protected Attributes

int debug_
 
int print_
 
Optionsoptions_
 
std::shared_ptr< Moleculemolecule_
 
bool do_dealias_
 
double min_S_primary_
 
double min_S_dealias_
 
std::shared_ptr< BasisSetprimary_
 
std::shared_ptr< BasisSetdealias_
 
std::shared_ptr
< PseudospectralGrid
grid_
 
int nso_
 
int nmo_
 
int ndealias_
 
int ndealias2_
 
int naug_
 
int naug2_
 
int naux_
 
SharedMatrix Spp_
 
SharedMatrix Spd_
 
SharedMatrix Sdd_
 
SharedMatrix Sa_
 
SharedMatrix Spd3_
 
SharedMatrix Sa3_
 
SharedMatrix Sdd4_
 
SharedMatrix Sa4_
 
SharedMatrix Sa2_
 
SharedMatrix Xpp_
 
SharedMatrix Xdd_
 
SharedMatrix Cdp_
 
SharedMatrix Rp_
 
SharedMatrix Rd_
 
SharedMatrix Rp2_
 
SharedMatrix Rd2_
 
SharedMatrix Ra_
 
std::shared_ptr< Vectorw_
 
SharedMatrix C_
 
SharedMatrix Cinv_
 
SharedMatrix Qfull_
 
SharedMatrix Qmo_
 
SharedMatrix P_
 
SharedMatrix SX_
 
SharedMatrix Q_
 
SharedMatrix R_
 
SharedMatrix A_
 
SharedMatrix T_
 
SharedMatrix I_
 
SharedMatrix Ips_
 

Constructor & Destructor Documentation

psi::PseudoTrial::PseudoTrial ( )
psi::PseudoTrial::~PseudoTrial ( )

Member Function Documentation

void psi::PseudoTrial::common_init ( void  )
protected
void psi::PseudoTrial::form_A ( )
protected
void psi::PseudoTrial::form_bases ( )
protected
void psi::PseudoTrial::form_Cdp ( )
protected
void psi::PseudoTrial::form_grid ( )
protected
void psi::PseudoTrial::form_I ( )
protected
void psi::PseudoTrial::form_Ips ( )
protected
void psi::PseudoTrial::form_molecule ( )
protected
void psi::PseudoTrial::form_P ( )
protected
void psi::PseudoTrial::form_Q ( )
protected
void psi::PseudoTrial::form_Ra ( )
protected
void psi::PseudoTrial::form_Rd ( )
protected
void psi::PseudoTrial::form_Rd2 ( )
protected
void psi::PseudoTrial::form_Rp ( )
protected
void psi::PseudoTrial::form_Rp2 ( )
protected
void psi::PseudoTrial::form_Sa ( )
protected
void psi::PseudoTrial::form_Sa2 ( )
protected
void psi::PseudoTrial::form_Sa3 ( )
protected
void psi::PseudoTrial::form_Sa4 ( )
protected
void psi::PseudoTrial::form_Sdd ( )
protected
void psi::PseudoTrial::form_Sdd4 ( )
protected
void psi::PseudoTrial::form_Spd ( )
protected
void psi::PseudoTrial::form_Spd3 ( )
protected
void psi::PseudoTrial::form_Spp ( )
protected
void psi::PseudoTrial::form_SX ( )
protected
void psi::PseudoTrial::form_Xdd ( )
protected
void psi::PseudoTrial::form_Xpp ( )
protected
SharedMatrix psi::PseudoTrial::getA ( ) const
SharedMatrix psi::PseudoTrial::getI ( ) const
SharedMatrix psi::PseudoTrial::getIPS ( ) const
SharedMatrix psi::PseudoTrial::getQ ( ) const
SharedMatrix psi::PseudoTrial::getR ( ) const
void psi::PseudoTrial::print_header ( )
protected
void psi::PseudoTrial::verify ( )
protected

Member Data Documentation

SharedMatrix psi::PseudoTrial::A_
protected
SharedMatrix psi::PseudoTrial::C_
protected
SharedMatrix psi::PseudoTrial::Cdp_
protected
SharedMatrix psi::PseudoTrial::Cinv_
protected
std::shared_ptr<BasisSet> psi::PseudoTrial::dealias_
protected
int psi::PseudoTrial::debug_
protected
bool psi::PseudoTrial::do_dealias_
protected
std::shared_ptr<PseudospectralGrid> psi::PseudoTrial::grid_
protected
SharedMatrix psi::PseudoTrial::I_
protected
SharedMatrix psi::PseudoTrial::Ips_
protected
double psi::PseudoTrial::min_S_dealias_
protected
double psi::PseudoTrial::min_S_primary_
protected
std::shared_ptr<Molecule> psi::PseudoTrial::molecule_
protected
int psi::PseudoTrial::naug2_
protected
int psi::PseudoTrial::naug_
protected
int psi::PseudoTrial::naux_
protected
int psi::PseudoTrial::ndealias2_
protected
int psi::PseudoTrial::ndealias_
protected
int psi::PseudoTrial::nmo_
protected
int psi::PseudoTrial::nso_
protected
Options& psi::PseudoTrial::options_
protected
SharedMatrix psi::PseudoTrial::P_
protected
std::shared_ptr<BasisSet> psi::PseudoTrial::primary_
protected
int psi::PseudoTrial::print_
protected
SharedMatrix psi::PseudoTrial::Q_
protected
SharedMatrix psi::PseudoTrial::Qfull_
protected
SharedMatrix psi::PseudoTrial::Qmo_
protected
SharedMatrix psi::PseudoTrial::R_
protected
SharedMatrix psi::PseudoTrial::Ra_
protected
SharedMatrix psi::PseudoTrial::Rd2_
protected
SharedMatrix psi::PseudoTrial::Rd_
protected
SharedMatrix psi::PseudoTrial::Rp2_
protected
SharedMatrix psi::PseudoTrial::Rp_
protected
SharedMatrix psi::PseudoTrial::Sa2_
protected
SharedMatrix psi::PseudoTrial::Sa3_
protected
SharedMatrix psi::PseudoTrial::Sa4_
protected
SharedMatrix psi::PseudoTrial::Sa_
protected
SharedMatrix psi::PseudoTrial::Sdd4_
protected
SharedMatrix psi::PseudoTrial::Sdd_
protected
SharedMatrix psi::PseudoTrial::Spd3_
protected
SharedMatrix psi::PseudoTrial::Spd_
protected
SharedMatrix psi::PseudoTrial::Spp_
protected
SharedMatrix psi::PseudoTrial::SX_
protected
SharedMatrix psi::PseudoTrial::T_
protected
std::shared_ptr<Vector> psi::PseudoTrial::w_
protected
SharedMatrix psi::PseudoTrial::Xdd_
protected
SharedMatrix psi::PseudoTrial::Xpp_
protected

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