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

#include <cubeprop.h>

Public Member Functions

 CubeProperties (SharedWavefunction wfn)
 Construct a CubeProperties object from a Wavefunction (possibly with symmetry in wfn) More...
 
virtual ~CubeProperties ()
 Common Destructor. More...
 
void compute_properties ()
 Compute all relevant properties from options object specifications. More...
 
void print_header ()
 Obligatory title info. More...
 
void compute_density (std::shared_ptr< Matrix > D, const std::string &key)
 Compute a density grid task (key.cube) More...
 
void compute_esp (std::shared_ptr< Matrix > Dt, const std::vector< double > &nuc_weights=std::vector< double >())
 Compute an ESP grid task (Dt.cube and ESP.cube) More...
 
void compute_orbitals (std::shared_ptr< Matrix > C, const std::vector< int > &indices, const std::vector< std::string > &labels, const std::string &key)
 Compute an orbital task (key_N.cube, for 0-based indices of C) More...
 
void compute_basis_functions (const std::vector< int > &indices, const std::string &key)
 Compute a basis function task (key_N.cube, for 0-based indices of basisset_) More...
 
void compute_LOL (std::shared_ptr< Matrix > D, const std::string &key)
 Compute a LOL grid task (key.cube) More...
 
void compute_ELF (std::shared_ptr< Matrix > D, const std::string &key)
 Compute an ELF grid task (key.cube) More...
 

Protected Member Functions

void common_init ()
 Common setup across all constructors. More...
 

Protected Attributes

Optionsoptions_
 Global options object. More...
 
std::shared_ptr< BasisSetbasisset_
 Orbital Basis Set. More...
 
std::shared_ptr< MatrixDa_
 AO-basis (C1) OPDM for alpha electrons. More...
 
std::shared_ptr< MatrixDb_
 AO-basis (C1) OPDM for beta electrons. More...
 
std::shared_ptr< MatrixCa_
 AO-basis (C1) SCF orbital coefficients for alpha electrons. More...
 
std::shared_ptr< MatrixCb_
 AO-basis (C1) SCF orbital coefficients for beta electrons. More...
 
std::vector< std::tuple
< double, int, int > > 
info_a_
 Info for alpha electrons (epsilon,rel. index,irrep) More...
 
std::vector< std::tuple
< double, int, int > > 
info_b_
 Info for beta electrons (epsilon,rel. index,irrep) More...
 
std::shared_ptr< BasisSetauxiliary_
 Auxiliary Basis Set if Any. More...
 
std::shared_ptr< CubicScalarGridgrid_
 Grid-based property computer. More...
 

Constructor & Destructor Documentation

psi::CubeProperties::CubeProperties ( SharedWavefunction  wfn)

Construct a CubeProperties object from a Wavefunction (possibly with symmetry in wfn)

psi::CubeProperties::~CubeProperties ( )
virtual

Common Destructor.

Member Function Documentation

void psi::CubeProperties::common_init ( void  )
protected

Common setup across all constructors.

void psi::CubeProperties::compute_basis_functions ( const std::vector< int > &  indices,
const std::string &  key 
)

Compute a basis function task (key_N.cube, for 0-based indices of basisset_)

void psi::CubeProperties::compute_density ( std::shared_ptr< Matrix D,
const std::string &  key 
)

Compute a density grid task (key.cube)

void psi::CubeProperties::compute_ELF ( std::shared_ptr< Matrix D,
const std::string &  key 
)

Compute an ELF grid task (key.cube)

void psi::CubeProperties::compute_esp ( std::shared_ptr< Matrix Dt,
const std::vector< double > &  nuc_weights = std::vector<double>() 
)

Compute an ESP grid task (Dt.cube and ESP.cube)

void psi::CubeProperties::compute_LOL ( std::shared_ptr< Matrix D,
const std::string &  key 
)

Compute a LOL grid task (key.cube)

void psi::CubeProperties::compute_orbitals ( std::shared_ptr< Matrix C,
const std::vector< int > &  indices,
const std::vector< std::string > &  labels,
const std::string &  key 
)

Compute an orbital task (key_N.cube, for 0-based indices of C)

void psi::CubeProperties::compute_properties ( )

Compute all relevant properties from options object specifications.

void psi::CubeProperties::print_header ( )

Obligatory title info.

Member Data Documentation

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

Auxiliary Basis Set if Any.

std::shared_ptr<BasisSet> psi::CubeProperties::basisset_
protected

Orbital Basis Set.

std::shared_ptr<Matrix> psi::CubeProperties::Ca_
protected

AO-basis (C1) SCF orbital coefficients for alpha electrons.

std::shared_ptr<Matrix> psi::CubeProperties::Cb_
protected

AO-basis (C1) SCF orbital coefficients for beta electrons.

std::shared_ptr<Matrix> psi::CubeProperties::Da_
protected

AO-basis (C1) OPDM for alpha electrons.

std::shared_ptr<Matrix> psi::CubeProperties::Db_
protected

AO-basis (C1) OPDM for beta electrons.

std::shared_ptr<CubicScalarGrid> psi::CubeProperties::grid_
protected

Grid-based property computer.

std::vector<std::tuple<double, int, int> > psi::CubeProperties::info_a_
protected

Info for alpha electrons (epsilon,rel. index,irrep)

std::vector<std::tuple<double, int, int> > psi::CubeProperties::info_b_
protected

Info for beta electrons (epsilon,rel. index,irrep)

Options& psi::CubeProperties::options_
protected

Global options object.


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