sc::ExtendedHuckelWfn

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Version 2.3.1                                    Sun Oct 4 2020                         sc::ExtendedHuckelWfn(3)

doublesc::ExtendedHuckelWfn::occupation(intirrep,intvectornum)[virtual]
       Returns the occupation. The irreducible representation and the vector number within that representation
       are given as arguments.

       Implements sc::OneBodyWavefunction.

   voidsc::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.

       sc::ExtendedHuckelWfn

       Inherits sc::OneBodyWavefunction.

   PublicMemberFunctionsExtendedHuckelWfn (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.
       RefSCMatrixoso_eigenvectors ()
           Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.
       RefDiagSCMatrixeigenvalues ()
           Returns the MO basis eigenvalues.
       RefSymmSCMatrixdensity ()
           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.

   AdditionalInheritedMembers