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¶

RefSymmSCMatrix sc::ExtendedHuckelWfn::density () [virtual]¶

Returns the SO density.

Implements sc::Wavefunction.

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::MolecularEnergy.

int sc::ExtendedHuckelWfn::spin_polarized () [virtual]¶

Return 1 if the alpha density is not equal to the beta density.

Implements sc::Wavefunction.

int sc::ExtendedHuckelWfn::spin_unrestricted () [virtual]¶

Return 1 if the alpha orbitals are not equal to the beta orbitals.

Implements sc::OneBodyWavefunction.

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

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

Reimplemented from sc::Function.