DOKK / manpages / debian 11 / libsc-doc / sc_ExtendedHuckelWfn.3.en
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 occupation. The irreducible representation and the vector number within that representation are given as arguments.

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.

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Sun Oct 4 2020 Version 2.3.1