Psi4
Public Member Functions | Private Member Functions | List of all members
psi::MOInfoSCF Class Reference

#include <moinfo_scf.h>

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

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
 
char ** get_irr_labs () const
 
char * 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
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
 
char ** 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 ( )
private
void psi::MOInfoSCF::read_mo_spaces ( )
private

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