NAME

       sc::OSSSCF

SYNOPSIS

       Inherits sc::SCF.

       Inherited by sc::OSSHF.

   Public Member Functions
       OSSSCF (StateIn &)
       OSSSCF (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.
       void print (std::ostream &o=ExEnv::out0()) const
           Print information about the object.
       double occupation (int ir, int vectornum)
           Returns the occupation.
       double alpha_occupation (int irrep, int vectornum)
           Returns the alpha occupation.
       double beta_occupation (int irrep, int vectornum)
           Returns the beta occupation.
       int n_fock_matrices () const
       RefSymmSCMatrix fock (int)
       RefSymmSCMatrix effective_fock ()
       RefSymmSCMatrix density ()
           Returns the SO density.
       RefSymmSCMatrix alpha_density ()
           Return alpha electron densities in the SO basis.
       RefSymmSCMatrix beta_density ()
           Return beta electron densities in the SO basis.
       void symmetry_changed ()
           Call this if you have changed the molecular symmetry of the molecule contained by this
           MolecularEnergy.
       int spin_polarized ()
           Return 1 if the alpha density is not equal to the beta density.

   Protected Member Functions
       void set_occupations (const RefDiagSCMatrix &evals)
       void init_vector ()
       void done_vector ()
       void reset_density ()
       double new_density ()
       double scf_energy ()
       Ref< SCExtrapData > extrap_data ()
       void init_gradient ()
       void done_gradient ()
       RefSymmSCMatrix lagrangian ()
       RefSymmSCMatrix gradient_density ()
       void init_hessian ()
       void done_hessian ()

   Protected Attributes
       int user_occupations_
       int tndocc_
       int nirrep_
       int * ndocc_
       int osa_
       int osb_
       ResultRefSymmSCMatrix cl_fock_
       ResultRefSymmSCMatrix op_focka_
       ResultRefSymmSCMatrix op_fockb_
       RefSymmSCMatrix cl_dens_
       RefSymmSCMatrix cl_dens_diff_
       RefSymmSCMatrix cl_gmat_
       RefSymmSCMatrix op_densa_
       RefSymmSCMatrix op_densa_diff_
       RefSymmSCMatrix op_gmata_
       RefSymmSCMatrix op_densb_
       RefSymmSCMatrix op_densb_diff_
       RefSymmSCMatrix op_gmatb_
       RefSymmSCMatrix cl_hcore_

   Additional Inherited Members

Member Function Documentation

   double sc::OSSSCF::alpha_occupation (int irrep, int vectornum) [virtual]
       Returns the alpha occupation. The irreducible representation and the vector number within
       that representation are given as arguments.

       Reimplemented from sc::OneBodyWavefunction.

   double sc::OSSSCF::beta_occupation (int irrep, int vectornum) [virtual]
       Returns the beta occupation. The irreducible representation and the vector number within
       that representation are given as arguments.

       Reimplemented from sc::OneBodyWavefunction.

   double sc::OSSSCF::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.

   void sc::OSSSCF::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.

Author

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