sc::ExtendedHuckelWfn Class Reference

Inheritance diagram for sc::ExtendedHuckelWfn:
sc::OneBodyWavefunction sc::Wavefunction sc::MolecularEnergy sc::Function sc::SavableState sc::Compute sc::DescribedClass sc::RefCount sc::Identity

List of all members.

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.

Member Function Documentation

RefDiagSCMatrix sc::ExtendedHuckelWfn::eigenvalues (  )  [virtual]

Returns the MO basis eigenvalues.

Implements sc::OneBodyWavefunction.

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.

RefSCMatrix sc::ExtendedHuckelWfn::oso_eigenvectors (  )  [virtual]

Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.

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::OneBodyWavefunction.

int sc::ExtendedHuckelWfn::value_implemented (  )  const [virtual]

Information about the availability of values, gradients, and hessians.

Reimplemented from sc::Function.


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

Generated at Thu Jul 8 18:20:54 2010 for MPQC 2.3.1 using the documentation package Doxygen 1.6.3.