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

#include <moinfo_base.h>

Inheritance diagram for psi::MOInfoBase:
psi::MOInfo psi::MOInfoSCF

Public Member Functions

 MOInfoBase (Wavefunction &ref_wfn_, Options &options_, bool silent_=false)
 
 ~MOInfoBase ()
 
double get_nuclear_energy () const
 
std::vector< std::string > get_irr_labs () const
 
std::string get_irr_labs (int i) const
 
int get_nirreps () const
 
int get_nso () const
 
size_t * get_ioff () const
 
intvec get_sopi () const
 
intvec get_docc () const
 
intvec get_actv () const
 
bool get_guess_occupation () const
 
int get_ndocc () const
 
int get_nactv () const
 
int get_nael () const
 
int get_nbel () const
 
double ** get_scf_mos () const
 
double ** get_scf_mos (int i) const
 
double get_scf_mos (int i, int j) const
 

Protected Member Functions

void read_data ()
 
void compute_number_of_electrons ()
 
void correlate (char *ptgrp, int irrep, int &nirreps_old, int &nirreps_new, int *&correlation)
 
void read_mo_space (int nirreps_ref, int &n, intvec &mo, std::string labels)
 
void print_mo_space (int &nmo, intvec &mo, std::string labels)
 
intvec convert_int_array_to_vector (int n, const int *array)
 
void startup ()
 
void cleanup ()
 
void compute_ioff ()
 

Protected Attributes

Wavefunctionref_wfn
 
Optionsoptions
 
int nirreps
 
int wfn_sym
 
int charge
 
int multiplicity
 
int nso
 
int nmo
 
int ndocc
 
int nactv
 
int nael
 
int nbel
 
int nactive_ael
 
int nactive_bel
 
size_t * ioff
 
intvec sopi
 
intvec docc
 
intvec actv
 
bool guess_occupation
 
bool silent
 
double nuclear_energy
 
double ** scf
 
double *** scf_irrep
 
std::vector< std::string > irr_labs
 

Constructor & Destructor Documentation

psi::MOInfoBase::MOInfoBase ( Wavefunction ref_wfn_,
Options options_,
bool  silent_ = false 
)
psi::MOInfoBase::~MOInfoBase ( )

Member Function Documentation

void psi::MOInfoBase::cleanup ( void  )
protected
void psi::MOInfoBase::compute_ioff ( )
protected
void psi::MOInfoBase::compute_number_of_electrons ( )
protected
intvec psi::MOInfoBase::convert_int_array_to_vector ( int  n,
const int *  array 
)
protected
void psi::MOInfoBase::correlate ( char *  ptgrp,
int  irrep,
int &  nirreps_old,
int &  nirreps_new,
int *&  correlation 
)
protected
intvec psi::MOInfoBase::get_actv ( ) const
inline
intvec psi::MOInfoBase::get_docc ( ) const
inline
bool psi::MOInfoBase::get_guess_occupation ( ) const
inline
size_t* psi::MOInfoBase::get_ioff ( ) const
inline
std::vector<std::string> psi::MOInfoBase::get_irr_labs ( ) const
inline
std::string psi::MOInfoBase::get_irr_labs ( int  i) const
inline
int psi::MOInfoBase::get_nactv ( ) const
inline
int psi::MOInfoBase::get_nael ( ) const
inline
int psi::MOInfoBase::get_nbel ( ) const
inline
int psi::MOInfoBase::get_ndocc ( ) const
inline
int psi::MOInfoBase::get_nirreps ( ) const
inline
int psi::MOInfoBase::get_nso ( ) const
inline
double psi::MOInfoBase::get_nuclear_energy ( ) const
inline
double** psi::MOInfoBase::get_scf_mos ( ) const
inline
double** psi::MOInfoBase::get_scf_mos ( int  i) const
inline
double psi::MOInfoBase::get_scf_mos ( int  i,
int  j 
) const
inline
intvec psi::MOInfoBase::get_sopi ( ) const
inline
void psi::MOInfoBase::print_mo_space ( int &  nmo,
intvec mo,
std::string  labels 
)
protected
void psi::MOInfoBase::read_data ( )
protected
void psi::MOInfoBase::read_mo_space ( int  nirreps_ref,
int &  n,
intvec mo,
std::string  labels 
)
protected
void psi::MOInfoBase::startup ( )
protected

Member Data Documentation

intvec psi::MOInfoBase::actv
protected
int psi::MOInfoBase::charge
protected
intvec psi::MOInfoBase::docc
protected
bool psi::MOInfoBase::guess_occupation
protected
size_t* psi::MOInfoBase::ioff
protected
std::vector<std::string> psi::MOInfoBase::irr_labs
protected
int psi::MOInfoBase::multiplicity
protected
int psi::MOInfoBase::nactive_ael
protected
int psi::MOInfoBase::nactive_bel
protected
int psi::MOInfoBase::nactv
protected
int psi::MOInfoBase::nael
protected
int psi::MOInfoBase::nbel
protected
int psi::MOInfoBase::ndocc
protected
int psi::MOInfoBase::nirreps
protected
int psi::MOInfoBase::nmo
protected
int psi::MOInfoBase::nso
protected
double psi::MOInfoBase::nuclear_energy
protected
Options& psi::MOInfoBase::options
protected
Wavefunction& psi::MOInfoBase::ref_wfn
protected
double** psi::MOInfoBase::scf
protected
double*** psi::MOInfoBase::scf_irrep
protected
bool psi::MOInfoBase::silent
protected
intvec psi::MOInfoBase::sopi
protected
int psi::MOInfoBase::wfn_sym
protected

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