Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | Private Attributes | List of all members
psi::sapt::USAPT0 Class Reference

#include <usapt0.h>

Public Member Functions

 USAPT0 (SharedWavefunction d, SharedWavefunction mA, SharedWavefunction mB, Options &options, std::shared_ptr< PSIO > psio)
 
virtual ~USAPT0 ()
 
virtual double compute_energy ()
 

Protected Member Functions

virtual void print_header () const
 
virtual void print_trailer ()
 
virtual void fock_terms ()
 
virtual void mp2_terms ()
 
std::shared_ptr< Matrixbuild_S (std::shared_ptr< BasisSet > basis)
 
std::shared_ptr< Matrixbuild_V (std::shared_ptr< BasisSet > basis)
 
std::shared_ptr< Matrixbuild_Sija (std::shared_ptr< Matrix > S)
 
std::shared_ptr< Matrixbuild_Sijb (std::shared_ptr< Matrix > S)
 
std::shared_ptr< Matrixbuild_Sij_n (std::shared_ptr< Matrix > Sij)
 
std::map< std::string,
std::shared_ptr< Matrix > > 
build_Cbar (std::shared_ptr< Matrix > Sa, std::shared_ptr< Matrix > Sb)
 
std::map< std::string,
std::shared_ptr< Matrix > > 
compute_x (std::shared_ptr< JK > jk, std::shared_ptr< Matrix > wa_B, std::shared_ptr< Matrix > wb_B, std::shared_ptr< Matrix > wa_A, std::shared_ptr< Matrix > wb_A)
 
std::shared_ptr< Matrixbuild_exch_ind_pot (std::map< std::string, std::shared_ptr< Matrix > > &vars)
 
std::shared_ptr< Matrixbuild_ind_pot (std::map< std::string, std::shared_ptr< Matrix > > &vars)
 
void initialize (SharedWavefunction mA, SharedWavefunction mB)
 

Protected Attributes

std::string type_
 
int print_
 
int debug_
 
int bench_
 
int cpks_maxiter_
 
double cpks_delta_
 
double exch_scale_alpha_
 
bool coupled_ind_
 
size_t memory_
 
std::map< std::string, double > energies_
 
std::shared_ptr< BasisSetprimary_
 
std::shared_ptr< BasisSetprimary_A_
 
std::shared_ptr< BasisSetprimary_B_
 
std::shared_ptr< BasisSetmp2fit_
 
std::shared_ptr< BasisSetjkfit_
 
double E_dimer_
 
double E_monomer_A_
 
double E_monomer_B_
 
std::shared_ptr< Moleculedimer_
 
std::shared_ptr< Moleculemonomer_A_
 
std::shared_ptr< Moleculemonomer_B_
 
std::shared_ptr< MatrixCocca_A_
 
std::shared_ptr< MatrixCocca_B_
 
std::shared_ptr< MatrixCvira_A_
 
std::shared_ptr< MatrixCvira_B_
 
std::shared_ptr< MatrixCoccb_A_
 
std::shared_ptr< MatrixCoccb_B_
 
std::shared_ptr< MatrixCvirb_A_
 
std::shared_ptr< MatrixCvirb_B_
 
std::shared_ptr< Vectoreps_occa_A_
 
std::shared_ptr< Vectoreps_occa_B_
 
std::shared_ptr< Vectoreps_vira_A_
 
std::shared_ptr< Vectoreps_vira_B_
 
std::shared_ptr< Vectoreps_occb_A_
 
std::shared_ptr< Vectoreps_occb_B_
 
std::shared_ptr< Vectoreps_virb_A_
 
std::shared_ptr< Vectoreps_virb_B_
 
std::shared_ptr< MatrixCaocca_A_
 
std::shared_ptr< MatrixCaocca_B_
 
std::shared_ptr< MatrixCavira_A_
 
std::shared_ptr< MatrixCavira_B_
 
std::shared_ptr< MatrixCaoccb_A_
 
std::shared_ptr< MatrixCaoccb_B_
 
std::shared_ptr< MatrixCavirb_A_
 
std::shared_ptr< MatrixCavirb_B_
 
std::shared_ptr< MatrixCfocca_A_
 
std::shared_ptr< MatrixCfocca_B_
 
std::shared_ptr< MatrixCfvira_A_
 
std::shared_ptr< MatrixCfvira_B_
 
std::shared_ptr< MatrixCfoccb_A_
 
std::shared_ptr< MatrixCfoccb_B_
 
std::shared_ptr< MatrixCfvirb_A_
 
std::shared_ptr< MatrixCfvirb_B_
 
std::shared_ptr< Vectoreps_aocca_A_
 
std::shared_ptr< Vectoreps_aocca_B_
 
std::shared_ptr< Vectoreps_avira_A_
 
std::shared_ptr< Vectoreps_avira_B_
 
std::shared_ptr< Vectoreps_aoccb_A_
 
std::shared_ptr< Vectoreps_aoccb_B_
 
std::shared_ptr< Vectoreps_avirb_A_
 
std::shared_ptr< Vectoreps_avirb_B_
 
std::shared_ptr< Vectoreps_focca_A_
 
std::shared_ptr< Vectoreps_focca_B_
 
std::shared_ptr< Vectoreps_fvira_A_
 
std::shared_ptr< Vectoreps_fvira_B_
 
std::shared_ptr< Vectoreps_foccb_A_
 
std::shared_ptr< Vectoreps_foccb_B_
 
std::shared_ptr< Vectoreps_fvirb_A_
 
std::shared_ptr< Vectoreps_fvirb_B_
 
std::map< std::string,
std::shared_ptr< Matrix > > 
vars_
 

Private Attributes

Optionsoptions_
 

Constructor & Destructor Documentation

psi::sapt::USAPT0::USAPT0 ( SharedWavefunction  d,
SharedWavefunction  mA,
SharedWavefunction  mB,
Options options,
std::shared_ptr< PSIO psio 
)
psi::sapt::USAPT0::~USAPT0 ( )
virtual

Member Function Documentation

std::map< std::string, std::shared_ptr< Matrix > > psi::sapt::USAPT0::build_Cbar ( std::shared_ptr< Matrix Sa,
std::shared_ptr< Matrix Sb 
)
protected
std::shared_ptr< Matrix > psi::sapt::USAPT0::build_exch_ind_pot ( std::map< std::string, std::shared_ptr< Matrix > > &  vars)
protected
std::shared_ptr< Matrix > psi::sapt::USAPT0::build_ind_pot ( std::map< std::string, std::shared_ptr< Matrix > > &  vars)
protected
std::shared_ptr< Matrix > psi::sapt::USAPT0::build_S ( std::shared_ptr< BasisSet basis)
protected
std::shared_ptr< Matrix > psi::sapt::USAPT0::build_Sij_n ( std::shared_ptr< Matrix Sij)
protected
std::shared_ptr< Matrix > psi::sapt::USAPT0::build_Sija ( std::shared_ptr< Matrix S)
protected
std::shared_ptr< Matrix > psi::sapt::USAPT0::build_Sijb ( std::shared_ptr< Matrix S)
protected
std::shared_ptr< Matrix > psi::sapt::USAPT0::build_V ( std::shared_ptr< BasisSet basis)
protected
double psi::sapt::USAPT0::compute_energy ( )
virtual
std::map< std::string, std::shared_ptr< Matrix > > psi::sapt::USAPT0::compute_x ( std::shared_ptr< JK jk,
std::shared_ptr< Matrix wa_B,
std::shared_ptr< Matrix wb_B,
std::shared_ptr< Matrix wa_A,
std::shared_ptr< Matrix wb_A 
)
protected
void psi::sapt::USAPT0::fock_terms ( )
protectedvirtual
void psi::sapt::USAPT0::initialize ( SharedWavefunction  mA,
SharedWavefunction  mB 
)
protected
void psi::sapt::USAPT0::mp2_terms ( )
protectedvirtual
void psi::sapt::USAPT0::print_header ( ) const
protectedvirtual
void psi::sapt::USAPT0::print_trailer ( )
protectedvirtual

Member Data Documentation

int psi::sapt::USAPT0::bench_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Caocca_A_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Caocca_B_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Caoccb_A_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Caoccb_B_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cavira_A_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cavira_B_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cavirb_A_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cavirb_B_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cfocca_A_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cfocca_B_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cfoccb_A_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cfoccb_B_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cfvira_A_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cfvira_B_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cfvirb_A_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cfvirb_B_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cocca_A_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cocca_B_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Coccb_A_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Coccb_B_
protected
bool psi::sapt::USAPT0::coupled_ind_
protected
double psi::sapt::USAPT0::cpks_delta_
protected
int psi::sapt::USAPT0::cpks_maxiter_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cvira_A_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cvira_B_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cvirb_A_
protected
std::shared_ptr<Matrix> psi::sapt::USAPT0::Cvirb_B_
protected
int psi::sapt::USAPT0::debug_
protected
std::shared_ptr<Molecule> psi::sapt::USAPT0::dimer_
protected
double psi::sapt::USAPT0::E_dimer_
protected
double psi::sapt::USAPT0::E_monomer_A_
protected
double psi::sapt::USAPT0::E_monomer_B_
protected
std::map<std::string, double> psi::sapt::USAPT0::energies_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_aocca_A_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_aocca_B_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_aoccb_A_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_aoccb_B_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_avira_A_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_avira_B_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_avirb_A_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_avirb_B_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_focca_A_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_focca_B_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_foccb_A_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_foccb_B_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_fvira_A_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_fvira_B_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_fvirb_A_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_fvirb_B_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_occa_A_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_occa_B_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_occb_A_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_occb_B_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_vira_A_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_vira_B_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_virb_A_
protected
std::shared_ptr<Vector> psi::sapt::USAPT0::eps_virb_B_
protected
double psi::sapt::USAPT0::exch_scale_alpha_
protected
std::shared_ptr<BasisSet> psi::sapt::USAPT0::jkfit_
protected
size_t psi::sapt::USAPT0::memory_
protected
std::shared_ptr<Molecule> psi::sapt::USAPT0::monomer_A_
protected
std::shared_ptr<Molecule> psi::sapt::USAPT0::monomer_B_
protected
std::shared_ptr<BasisSet> psi::sapt::USAPT0::mp2fit_
protected
Options& psi::sapt::USAPT0::options_
private
std::shared_ptr<BasisSet> psi::sapt::USAPT0::primary_
protected
std::shared_ptr<BasisSet> psi::sapt::USAPT0::primary_A_
protected
std::shared_ptr<BasisSet> psi::sapt::USAPT0::primary_B_
protected
int psi::sapt::USAPT0::print_
protected
std::string psi::sapt::USAPT0::type_
protected
std::map<std::string, std::shared_ptr<Matrix> > psi::sapt::USAPT0::vars_
protected

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