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sc::ExtendedHuckelWfn(3) MPQC sc::ExtendedHuckelWfn(3)

sc::ExtendedHuckelWfn

Inherits sc::OneBodyWavefunction.


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.

Returns the SO density.

Implements sc::Wavefunction.

Returns the MO basis eigenvalues.

Implements sc::OneBodyWavefunction.

Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments.

Implements sc::OneBodyWavefunction.

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

Implements sc::OneBodyWavefunction.

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.

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

Implements sc::Wavefunction.

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

Implements sc::OneBodyWavefunction.

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

Reimplemented from sc::Function.

Generated automatically by Doxygen for MPQC from the source code.
Tue Jun 7 2022 Version 2.3.1
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