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

#include <dftensor.h>

Public Member Functions

 DFTensor (std::shared_ptr< BasisSet > primary, std::shared_ptr< BasisSet > auxiliary, SharedMatrix C, int nocc, int nvir, int naocc, int navir, Options &options)
 
 DFTensor (std::shared_ptr< BasisSet > primary, std::shared_ptr< BasisSet > auxiliary, SharedMatrix C, int nocc, int nvir)
 
 ~DFTensor ()
 
SharedMatrix Qso ()
 
SharedMatrix Qmo ()
 
SharedMatrix Qoo ()
 
SharedMatrix Qov ()
 
SharedMatrix Qvv ()
 
SharedMatrix Imo ()
 
SharedMatrix Idfmo ()
 

Protected Member Functions

void common_init ()
 
void build_metric ()
 
void print_header ()
 

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< BasisSetauxiliary_
 Dealias basis set. More...
 
Optionsoptions_
 options reference More...
 
SharedMatrix metric_
 Symmetric inverse fitting metric. 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...
 
int nso_
 Number of AO primary functions. More...
 
int nmo_
 Number of MO primary 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...
 

Constructor & Destructor Documentation

psi::DFTensor::DFTensor ( std::shared_ptr< BasisSet primary,
std::shared_ptr< BasisSet auxiliary,
SharedMatrix  C,
int  nocc,
int  nvir,
int  naocc,
int  navir,
Options options 
)
psi::DFTensor::DFTensor ( std::shared_ptr< BasisSet primary,
std::shared_ptr< BasisSet auxiliary,
SharedMatrix  C,
int  nocc,
int  nvir 
)

Assumes all orbitals are active and pull options from enviroment

psi::DFTensor::~DFTensor ( )

Member Function Documentation

void psi::DFTensor::build_metric ( )
protected
void psi::DFTensor::common_init ( void  )
protected
SharedMatrix psi::DFTensor::Idfmo ( )
SharedMatrix psi::DFTensor::Imo ( )
void psi::DFTensor::print_header ( )
protected
SharedMatrix psi::DFTensor::Qmo ( )
SharedMatrix psi::DFTensor::Qoo ( )
SharedMatrix psi::DFTensor::Qov ( )
SharedMatrix psi::DFTensor::Qso ( )
SharedMatrix psi::DFTensor::Qvv ( )

Member Data Documentation

std::shared_ptr<BasisSet> psi::DFTensor::auxiliary_
protected

Dealias basis set.

SharedMatrix psi::DFTensor::C_
protected

Full C matrix (must provide orthonormal MO basis)

SharedMatrix psi::DFTensor::Caocc_
protected

Active occupied C Matrix (for convenience)

SharedMatrix psi::DFTensor::Cavir_
protected

Active virtual C Matrix (for convenience)

int psi::DFTensor::debug_
protected

Debug level.

SharedMatrix psi::DFTensor::metric_
protected

Symmetric inverse fitting metric.

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

Molecule (fo convenience)

int psi::DFTensor::naocc_
protected

Number of active occupieds.

int psi::DFTensor::naux_
protected

Number of grid points.

int psi::DFTensor::navir_
protected

Number of active virtuals.

int psi::DFTensor::nfocc_
protected

Number of frozen occupieds.

int psi::DFTensor::nfvir_
protected

Number of frozen virtuals.

int psi::DFTensor::nmo_
protected

Number of MO primary functions.

int psi::DFTensor::nocc_
protected

Total number of occupieds.

int psi::DFTensor::nso_
protected

Number of AO primary functions.

int psi::DFTensor::nvir_
protected

Total number of virtuals.

Options& psi::DFTensor::options_
protected

options reference

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

Primary basis set.

int psi::DFTensor::print_
protected

Print level.


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