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

#include <pstensor.h>

Public Member Functions

 PSTensor (std::shared_ptr< BasisSet > primary, SharedMatrix C, int nocc, int nvir, int naocc, int navir, Options &options, double omega=-1.0)
 
 ~PSTensor ()
 
SharedMatrix Q ()
 
SharedMatrix Qocc ()
 
SharedMatrix Qvir ()
 
SharedMatrix Qaocc ()
 
SharedMatrix Qavir ()
 
SharedMatrix R ()
 
SharedMatrix Rocc ()
 
SharedMatrix Rvir ()
 
SharedMatrix Raocc ()
 
SharedMatrix Ravir ()
 
SharedMatrix Aso ()
 
SharedMatrix Amo ()
 
SharedMatrix Aoo ()
 
SharedMatrix Aov ()
 
SharedMatrix Avv ()
 
SharedMatrix Imo ()
 
SharedMatrix Ipsmo ()
 

Protected Member Functions

void common_init ()
 
void print_header ()
 
void buildDealiasSet ()
 
void buildGrid ()
 
void buildR ()
 
void form_Spdao ()
 
void form_Spdmo ()
 
void form_Rpao ()
 
void form_Rdao ()
 
void form_Rpmo ()
 
void form_Rdmo ()
 
void form_Ra ()
 
void buildQ ()
 
void buildQ_renormalized ()
 
void buildQ_canonical ()
 
void buildQ_quadrature ()
 
void form_Cpp ()
 
void form_U ()
 
void form_Cpd ()
 
void form_V ()
 
void form_Cdd ()
 
void form_W ()
 
void form_X ()
 
void form_Q ()
 
void validate_X ()
 

Protected Attributes

int debug_
 Debug level. More...
 
int print_
 Print level. More...
 
std::shared_ptr< Moleculemolecule_
 Molecule (fo 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...
 
double min_S_primary_
 Minimum eigenvalue to keep in the primary basis. More...
 
double min_S_dealias_
 Minimum eigenvalue to keep in the dealias basis. More...
 
double omega_
 Omega to use for low-pass smoothing. More...
 
bool use_omega_
 Use omega integrals or not? More...
 
int nso_
 Number of AO primary functions. More...
 
int nmo_
 Number of MO primary functions. More...
 
int ndealias_
 Number of AO dealias functions. More...
 
int naug_
 nmo_ + ndealias_ More...
 
int nmo2_
 Number of primary functions felt by the grid. More...
 
int ndealias2_
 Number of dealias functions felt by the grid. 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 Qmo_
 Target Q tensor (nmo x naux) More...
 
SharedMatrix Rmo_
 Target R tensor (nmo x naux) More...
 
SharedMatrix Spdao_
 AO-basis overlap (nso x dealias) More...
 
SharedMatrix Spdmo_
 Overlap matrix (nmo x dealias) More...
 
SharedMatrix Rpao_
 AO primary collocation matrix (primary x naux) More...
 
SharedMatrix Rdao_
 AO dealias collocation matrix (dealias x naux) More...
 
SharedMatrix Rpmo_
 MO primary collocation matrix (primary' x naux) More...
 
SharedMatrix Rdmo_
 MO dealias collocation matrix (dealias x naux) More...
 
SharedMatrix Ra_
 Finished augmented collocation matrix (naug x naux) More...
 
SharedMatrix Cpp_
 
SharedMatrix Cpd_
 
SharedMatrix Cdd_
 
SharedMatrix U_
 
SharedMatrix V_
 
SharedMatrix W_
 
SharedMatrix X_
 

Constructor & Destructor Documentation

psi::PSTensor::PSTensor ( std::shared_ptr< BasisSet primary,
SharedMatrix  C,
int  nocc,
int  nvir,
int  naocc,
int  navir,
Options options,
double  omega = -1.0 
)
psi::PSTensor::~PSTensor ( )

Member Function Documentation

SharedMatrix psi::PSTensor::Amo ( )
SharedMatrix psi::PSTensor::Aoo ( )
SharedMatrix psi::PSTensor::Aov ( )
SharedMatrix psi::PSTensor::Aso ( )
SharedMatrix psi::PSTensor::Avv ( )
void psi::PSTensor::buildDealiasSet ( )
protected
void psi::PSTensor::buildGrid ( )
protected
void psi::PSTensor::buildQ ( )
protected
void psi::PSTensor::buildQ_canonical ( )
protected
void psi::PSTensor::buildQ_quadrature ( )
protected
void psi::PSTensor::buildQ_renormalized ( )
protected
void psi::PSTensor::buildR ( )
protected
void psi::PSTensor::common_init ( void  )
protected
void psi::PSTensor::form_Cdd ( )
protected
void psi::PSTensor::form_Cpd ( )
protected
void psi::PSTensor::form_Cpp ( )
protected
void psi::PSTensor::form_Q ( )
protected
void psi::PSTensor::form_Ra ( )
protected
void psi::PSTensor::form_Rdao ( )
protected
void psi::PSTensor::form_Rdmo ( )
protected
void psi::PSTensor::form_Rpao ( )
protected
void psi::PSTensor::form_Rpmo ( )
protected
void psi::PSTensor::form_Spdao ( )
protected
void psi::PSTensor::form_Spdmo ( )
protected
void psi::PSTensor::form_U ( )
protected
void psi::PSTensor::form_V ( )
protected
void psi::PSTensor::form_W ( )
protected
void psi::PSTensor::form_X ( )
protected
SharedMatrix psi::PSTensor::Imo ( )
SharedMatrix psi::PSTensor::Ipsmo ( )
void psi::PSTensor::print_header ( )
protected
SharedMatrix psi::PSTensor::Q ( )
SharedMatrix psi::PSTensor::Qaocc ( )
SharedMatrix psi::PSTensor::Qavir ( )
SharedMatrix psi::PSTensor::Qocc ( )
SharedMatrix psi::PSTensor::Qvir ( )
SharedMatrix psi::PSTensor::R ( )
SharedMatrix psi::PSTensor::Raocc ( )
SharedMatrix psi::PSTensor::Ravir ( )
SharedMatrix psi::PSTensor::Rocc ( )
SharedMatrix psi::PSTensor::Rvir ( )
void psi::PSTensor::validate_X ( )
protected

Member Data Documentation

SharedMatrix psi::PSTensor::C_
protected

Full C matrix (must provide orthonormal MO basis)

SharedMatrix psi::PSTensor::Caocc_
protected

Active occupied C Matrix (for convenience)

SharedMatrix psi::PSTensor::Cavir_
protected

Active virtual C Matrix (for convenience)

SharedMatrix psi::PSTensor::Cdd_
protected
SharedMatrix psi::PSTensor::Cpd_
protected
SharedMatrix psi::PSTensor::Cpp_
protected
std::shared_ptr<BasisSet> psi::PSTensor::dealias_
protected

Dealias basis set.

int psi::PSTensor::debug_
protected

Debug level.

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

Pseudospectral grid.

double psi::PSTensor::min_S_dealias_
protected

Minimum eigenvalue to keep in the dealias basis.

double psi::PSTensor::min_S_primary_
protected

Minimum eigenvalue to keep in the primary basis.

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

Molecule (fo convenience)

int psi::PSTensor::naocc_
protected

Number of active occupieds.

int psi::PSTensor::naug_
protected

nmo_ + ndealias_

int psi::PSTensor::naux_
protected

Number of grid points.

int psi::PSTensor::navir_
protected

Number of active virtuals.

int psi::PSTensor::ndealias2_
protected

Number of dealias functions felt by the grid.

int psi::PSTensor::ndealias_
protected

Number of AO dealias functions.

int psi::PSTensor::nfocc_
protected

Number of frozen occupieds.

int psi::PSTensor::nfvir_
protected

Number of frozen virtuals.

int psi::PSTensor::nmo2_
protected

Number of primary functions felt by the grid.

int psi::PSTensor::nmo_
protected

Number of MO primary functions.

int psi::PSTensor::nocc_
protected

Total number of occupieds.

int psi::PSTensor::nso_
protected

Number of AO primary functions.

int psi::PSTensor::nvir_
protected

Total number of virtuals.

double psi::PSTensor::omega_
protected

Omega to use for low-pass smoothing.

Options& psi::PSTensor::options_
protected

options reference

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

Primary basis set.

int psi::PSTensor::print_
protected

Print level.

SharedMatrix psi::PSTensor::Qmo_
protected

Target Q tensor (nmo x naux)

SharedMatrix psi::PSTensor::Ra_
protected

Finished augmented collocation matrix (naug x naux)

SharedMatrix psi::PSTensor::Rdao_
protected

AO dealias collocation matrix (dealias x naux)

SharedMatrix psi::PSTensor::Rdmo_
protected

MO dealias collocation matrix (dealias x naux)

SharedMatrix psi::PSTensor::Rmo_
protected

Target R tensor (nmo x naux)

SharedMatrix psi::PSTensor::Rpao_
protected

AO primary collocation matrix (primary x naux)

SharedMatrix psi::PSTensor::Rpmo_
protected

MO primary collocation matrix (primary' x naux)

SharedMatrix psi::PSTensor::Spdao_
protected

AO-basis overlap (nso x dealias)

SharedMatrix psi::PSTensor::Spdmo_
protected

Overlap matrix (nmo x dealias)

SharedMatrix psi::PSTensor::U_
protected
bool psi::PSTensor::use_omega_
protected

Use omega integrals or not?

SharedMatrix psi::PSTensor::V_
protected
std::shared_ptr<Vector> psi::PSTensor::w_
protected

Grid weights (hopefully SPD)

SharedMatrix psi::PSTensor::W_
protected
SharedMatrix psi::PSTensor::X_
protected

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