Public Member Functions | Private Member Functions | List of all members
psi::MOInfoSCF Class Reference

#include <moinfo_scf.h>

Inheritance diagram for psi::MOInfoSCF:

Public Member Functions

 MOInfoSCF (Wavefunction &ref_wfn_, Options &options_, bool silent_=false)
 ~MOInfoSCF ()
- Public Member Functions inherited from psi::MOInfoBase
 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

Private Member Functions

void read_mo_spaces ()
void print_mo ()

Additional Inherited Members

- Protected Member Functions inherited from psi::MOInfoBase
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 inherited from psi::MOInfoBase
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::MOInfoSCF::MOInfoSCF ( Wavefunction ref_wfn_,
Options options_,
bool  silent_ = false 
psi::MOInfoSCF::~MOInfoSCF ( )

Member Function Documentation

void psi::MOInfoSCF::print_mo ( )
void psi::MOInfoSCF::read_mo_spaces ( )

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