NAME

       sc::ExtendedHuckelWfn

SYNOPSIS

       Inherits sc::OneBodyWavefunction.

   Public Member Functions
       ExtendedHuckelWfn (StateIn &)
       ExtendedHuckelWfn (const Ref< KeyVal > &)
       void save_data_state (StateOut &)
           Save the base classes (with save_data_state) and the members in the same order that
           the StateIn CTOR initializes them.
       double occupation (int irrep, int vectornum)
           Returns the occupation.
       RefSCMatrix oso_eigenvectors ()
           Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.
       RefDiagSCMatrix eigenvalues ()
           Returns the MO basis eigenvalues.
       RefSymmSCMatrix density ()
           Returns the SO density.
       int spin_polarized ()
           Return 1 if the alpha density is not equal to the beta density.
       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.

   Additional Inherited Members

Member Function Documentation

   double sc::ExtendedHuckelWfn::occupation (int irrep, int vectornum) [virtual]
       Returns the occupation. The irreducible representation and the vector number within that
       representation are given as arguments.

       Implements sc::OneBodyWavefunction.

   void sc::ExtendedHuckelWfn::save_data_state (StateOut &) [virtual]
       Save the base classes (with save_data_state) and the members in the same order that the
       StateIn CTOR initializes them. This must be implemented by the derived class if the class
       has data.

       Reimplemented from sc::MolecularEnergy.

Author

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