28#ifndef _chemistry_qc_wfn_eht_h
29#define _chemistry_qc_wfn_eht_h
35#include <chemistry/qc/wfn/obwfn.h>
41class ExtendedHuckelWfn:
public OneBodyWavefunction {
50 int ndocc,
int *docc,
int nsocc = 0,
int *socc = 0);
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
RefSCMatrix oso_eigenvectors()
Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.
double occupation(int irrep, int vectornum)
Returns the occupation.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
RefSymmSCMatrix density()
Returns the SO density.
RefDiagSCMatrix eigenvalues()
Returns the MO basis eigenvalues.
int spin_unrestricted()
Return 1 if the alpha orbitals are not equal to the beta orbitals.
int value_implemented() const
Information about the availability of values, gradients, and hessians.
The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.
Definition matrix.h:380
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition matrix.h:135
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition matrix.h:261
A template class that maintains references counts.
Definition ref.h:332
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61