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. |
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.