| 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.
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| Fri Dec 2 2022 | Version 2.3.1 |