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

#include <pstensor.h>

Public Member Functions

 PSTensorII (std::shared_ptr< BasisSet > primary, SharedMatrix C, int nocc, int nvir, int naocc, int navir, unsigned long int memory, Options &options)
 
 ~PSTensorII ()
 
SharedMatrix Q ()
 
SharedMatrix Qocc ()
 
SharedMatrix Qvir ()
 
SharedMatrix Qaocc ()
 
SharedMatrix Qavir ()
 
SharedMatrix R ()
 
SharedMatrix Rocc ()
 
SharedMatrix Rvir ()
 
SharedMatrix Raocc ()
 
SharedMatrix Ravir ()
 
SharedMatrix O ()
 
SharedMatrix Aso ()
 
SharedMatrix Amo ()
 
SharedMatrix Aoo ()
 
SharedMatrix Aov ()
 
SharedMatrix Avv ()
 
SharedMatrix Imo ()
 
SharedMatrix Ipsmo ()
 
SharedMatrix Idpsmo ()
 

Protected Member Functions

void buildGrid ()
 Build the PseudospectralGrid grid_. More...
 
void buildDealiasSet ()
 Build the BasisSet dealias_. More...
 
void buildQuadrature ()
 Build using the naive, nondealiased quadrature algorithm. More...
 
void buildRenormalized ()
 Build using the renormalized, nondealiased algorithm. More...
 
void buildDealiased ()
 Build using the renormalized, dealiased algorithm. More...
 
void print_header ()
 Print header, including algorithms to use. More...
 
void common_init ()
 Initialize, build R and Q. More...
 
void form_Rpao ()
 Build the primary AO collocation matrix. More...
 
void form_Rpmo ()
 Build the primary MO collocation matrix. More...
 
void form_Rdao ()
 Build the dealias AO collocation matrix. More...
 
void form_Rdmo ()
 Build the dealias MO collocation matrix. More...
 
void form_Spdao ()
 Build the Primary AO x Dealias AO overlap matrix. More...
 
void form_Spdmo ()
 Build the Primary MO x Dealias AO overlap matrix. More...
 
void form_Sddao ()
 Build the Dealias AO x Dealias AO overlap matrix. More...
 
void form_Sddoo ()
 Build the Dealias OO x Dealias OO overlap matrix. More...
 
void form_Cdd ()
 Build the Dealias orthonormalization matrix. More...
 
void form_Q_quadrature ()
 Build the Q R pair from quadrature. More...
 
void form_Q_renormalized ()
 Build the Q R pair from renormalization. More...
 
void form_Q_dealiased ()
 Build the Q R pair from dealiased renormalization. More...
 

Protected Attributes

int debug_
 Debug level. More...
 
int print_
 Print level. More...
 
unsigned long int memory_
 Memory available to this algorithm, in doubles. More...
 
std::shared_ptr< Moleculemolecule_
 Molecule (for convenience) More...
 
std::shared_ptr< BasisSetprimary_
 Primary basis set. More...
 
std::shared_ptr< BasisSetdealias_
 Dealias basis set. More...
 
std::shared_ptr
< PseudospectralGrid
grid_
 Pseudospectral grid. More...
 
Optionsoptions_
 options reference More...
 
SharedMatrix C_
 Full C matrix (must provide orthonormal MO basis) More...
 
SharedMatrix Caocc_
 Active occupied C Matrix (for convenience) More...
 
SharedMatrix Cavir_
 Active virtual C Matrix (for convenience) More...
 
bool do_dealias_
 Dealias or not? More...
 
bool do_omega_
 Omega or not? More...
 
bool do_renormalize_
 Renormalize or not? False implies do_dealias_ = false. More...
 
double omega_
 Omega value to use. More...
 
double min_S_dealias_
 Minimum eigenvalue of a function to keep in the dealias basis. More...
 
double alpha_
 Alpha value in rotated fitting. 1.0 is conventional. More...
 
int nso_
 Primary AO functions. More...
 
int nmo_
 Primary MO functions. More...
 
int ndso_
 Dealias AO functions. More...
 
int ndmo_
 Dealias MO functions. More...
 
int naux_
 Number of grid points. More...
 
int nfocc_
 Number of frozen occupieds. More...
 
int nocc_
 Total number of occupieds. More...
 
int naocc_
 Number of active occupieds. More...
 
int nfvir_
 Number of frozen virtuals. More...
 
int nvir_
 Total number of virtuals. More...
 
int navir_
 Number of active virtuals. More...
 
std::shared_ptr< Vectorw_
 Grid weights (hopefully SPD) More...
 
SharedMatrix Rpao_
 Primary AO collocation matrix. More...
 
SharedMatrix Rpmo_
 Primary MO collocation matrix. More...
 
SharedMatrix Rdao_
 Dealias AO collocation matrix. More...
 
SharedMatrix Rdmo_
 Dealias MO collocation matrix. More...
 
SharedMatrix Spdao_
 Primary AO x Dealias MO overlap matrix. More...
 
SharedMatrix Sddao_
 Dealias AO x Dealias AO overlap matrix. More...
 
SharedMatrix Sddoo_
 Dealias OO x Dealias OO overlap matrix. More...
 
SharedMatrix Spdmo_
 Primary MO x Dealias AO overlap matrix. More...
 
SharedMatrix Cdd_
 Dealias Orthogonalization matrix. More...
 
SharedMatrix Qmo_
 Target Q tensor (nmo x naux) More...
 
SharedMatrix Rmo_
 Target R tensor (nmo x naux) More...
 
SharedMatrix O_
 Possible target O tensor (naux x naux) More...
 

Constructor & Destructor Documentation

psi::PSTensorII::PSTensorII ( std::shared_ptr< BasisSet primary,
SharedMatrix  C,
int  nocc,
int  nvir,
int  naocc,
int  navir,
unsigned long int  memory,
Options options 
)
psi::PSTensorII::~PSTensorII ( )

Member Function Documentation

SharedMatrix psi::PSTensorII::Amo ( )
SharedMatrix psi::PSTensorII::Aoo ( )
SharedMatrix psi::PSTensorII::Aov ( )
SharedMatrix psi::PSTensorII::Aso ( )
SharedMatrix psi::PSTensorII::Avv ( )
void psi::PSTensorII::buildDealiased ( )
protected

Build using the renormalized, dealiased algorithm.

void psi::PSTensorII::buildDealiasSet ( )
protected

Build the BasisSet dealias_.

void psi::PSTensorII::buildGrid ( )
protected

Build the PseudospectralGrid grid_.

void psi::PSTensorII::buildQuadrature ( )
protected

Build using the naive, nondealiased quadrature algorithm.

void psi::PSTensorII::buildRenormalized ( )
protected

Build using the renormalized, nondealiased algorithm.

void psi::PSTensorII::common_init ( void  )
protected

Initialize, build R and Q.

void psi::PSTensorII::form_Cdd ( )
protected

Build the Dealias orthonormalization matrix.

void psi::PSTensorII::form_Q_dealiased ( )
protected

Build the Q R pair from dealiased renormalization.

void psi::PSTensorII::form_Q_quadrature ( )
protected

Build the Q R pair from quadrature.

void psi::PSTensorII::form_Q_renormalized ( )
protected

Build the Q R pair from renormalization.

void psi::PSTensorII::form_Rdao ( )
protected

Build the dealias AO collocation matrix.

void psi::PSTensorII::form_Rdmo ( )
protected

Build the dealias MO collocation matrix.

void psi::PSTensorII::form_Rpao ( )
protected

Build the primary AO collocation matrix.

void psi::PSTensorII::form_Rpmo ( )
protected

Build the primary MO collocation matrix.

void psi::PSTensorII::form_Sddao ( )
protected

Build the Dealias AO x Dealias AO overlap matrix.

void psi::PSTensorII::form_Sddoo ( )
protected

Build the Dealias OO x Dealias OO overlap matrix.

void psi::PSTensorII::form_Spdao ( )
protected

Build the Primary AO x Dealias AO overlap matrix.

void psi::PSTensorII::form_Spdmo ( )
protected

Build the Primary MO x Dealias AO overlap matrix.

SharedMatrix psi::PSTensorII::Idpsmo ( )
SharedMatrix psi::PSTensorII::Imo ( )
SharedMatrix psi::PSTensorII::Ipsmo ( )
SharedMatrix psi::PSTensorII::O ( )
void psi::PSTensorII::print_header ( )
protected

Print header, including algorithms to use.

SharedMatrix psi::PSTensorII::Q ( )
SharedMatrix psi::PSTensorII::Qaocc ( )
SharedMatrix psi::PSTensorII::Qavir ( )
SharedMatrix psi::PSTensorII::Qocc ( )
SharedMatrix psi::PSTensorII::Qvir ( )
SharedMatrix psi::PSTensorII::R ( )
SharedMatrix psi::PSTensorII::Raocc ( )
SharedMatrix psi::PSTensorII::Ravir ( )
SharedMatrix psi::PSTensorII::Rocc ( )
SharedMatrix psi::PSTensorII::Rvir ( )

Member Data Documentation

double psi::PSTensorII::alpha_
protected

Alpha value in rotated fitting. 1.0 is conventional.

SharedMatrix psi::PSTensorII::C_
protected

Full C matrix (must provide orthonormal MO basis)

SharedMatrix psi::PSTensorII::Caocc_
protected

Active occupied C Matrix (for convenience)

SharedMatrix psi::PSTensorII::Cavir_
protected

Active virtual C Matrix (for convenience)

SharedMatrix psi::PSTensorII::Cdd_
protected

Dealias Orthogonalization matrix.

std::shared_ptr<BasisSet> psi::PSTensorII::dealias_
protected

Dealias basis set.

int psi::PSTensorII::debug_
protected

Debug level.

bool psi::PSTensorII::do_dealias_
protected

Dealias or not?

bool psi::PSTensorII::do_omega_
protected

Omega or not?

bool psi::PSTensorII::do_renormalize_
protected

Renormalize or not? False implies do_dealias_ = false.

std::shared_ptr<PseudospectralGrid> psi::PSTensorII::grid_
protected

Pseudospectral grid.

unsigned long int psi::PSTensorII::memory_
protected

Memory available to this algorithm, in doubles.

double psi::PSTensorII::min_S_dealias_
protected

Minimum eigenvalue of a function to keep in the dealias basis.

std::shared_ptr<Molecule> psi::PSTensorII::molecule_
protected

Molecule (for convenience)

int psi::PSTensorII::naocc_
protected

Number of active occupieds.

int psi::PSTensorII::naux_
protected

Number of grid points.

int psi::PSTensorII::navir_
protected

Number of active virtuals.

int psi::PSTensorII::ndmo_
protected

Dealias MO functions.

int psi::PSTensorII::ndso_
protected

Dealias AO functions.

int psi::PSTensorII::nfocc_
protected

Number of frozen occupieds.

int psi::PSTensorII::nfvir_
protected

Number of frozen virtuals.

int psi::PSTensorII::nmo_
protected

Primary MO functions.

int psi::PSTensorII::nocc_
protected

Total number of occupieds.

int psi::PSTensorII::nso_
protected

Primary AO functions.

int psi::PSTensorII::nvir_
protected

Total number of virtuals.

SharedMatrix psi::PSTensorII::O_
protected

Possible target O tensor (naux x naux)

double psi::PSTensorII::omega_
protected

Omega value to use.

Options& psi::PSTensorII::options_
protected

options reference

std::shared_ptr<BasisSet> psi::PSTensorII::primary_
protected

Primary basis set.

int psi::PSTensorII::print_
protected

Print level.

SharedMatrix psi::PSTensorII::Qmo_
protected

Target Q tensor (nmo x naux)

SharedMatrix psi::PSTensorII::Rdao_
protected

Dealias AO collocation matrix.

SharedMatrix psi::PSTensorII::Rdmo_
protected

Dealias MO collocation matrix.

SharedMatrix psi::PSTensorII::Rmo_
protected

Target R tensor (nmo x naux)

SharedMatrix psi::PSTensorII::Rpao_
protected

Primary AO collocation matrix.

SharedMatrix psi::PSTensorII::Rpmo_
protected

Primary MO collocation matrix.

SharedMatrix psi::PSTensorII::Sddao_
protected

Dealias AO x Dealias AO overlap matrix.

SharedMatrix psi::PSTensorII::Sddoo_
protected

Dealias OO x Dealias OO overlap matrix.

SharedMatrix psi::PSTensorII::Spdao_
protected

Primary AO x Dealias MO overlap matrix.

SharedMatrix psi::PSTensorII::Spdmo_
protected

Primary MO x Dealias AO overlap matrix.

std::shared_ptr<Vector> psi::PSTensorII::w_
protected

Grid weights (hopefully SPD)


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