sc::TCSCF

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Version 2.3.1                                    Sun Oct 4 2020                                     sc::TCSCF(3)

doublesc::TCSCF::alpha_occupation(intirrep,intvectornum)[virtual]
       Returns the alpha occupation. The irreducible representation and the vector number within that
       representation are given as arguments.

       Reimplemented from sc::OneBodyWavefunction.

   doublesc::TCSCF::beta_occupation(intirrep,intvectornum)[virtual]
       Returns the beta occupation. The irreducible representation and the vector number within that
       representation are given as arguments.

       Reimplemented from sc::OneBodyWavefunction.

   doublesc::TCSCF::occupation(intirrep,intvectornum)[virtual]
       Returns the occupation. The irreducible representation and the vector number within that representation
       are given as arguments.

       Implements sc::OneBodyWavefunction.

   voidsc::TCSCF::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::SCF.

       sc::TCSCF

       Inherits sc::SCF.

       Inherited by sc::TCHF.

   PublicMemberFunctionsTCSCF (StateIn &)
       TCSCF (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
       RefSymmSCMatrixfock (int)
       RefSymmSCMatrixeffective_fock ()
       RefSymmSCMatrixdensity ()
           Returns the SO density.
       RefSymmSCMatrixalpha_density ()
           Return alpha electron densities in the SO basis.
       RefSymmSCMatrixbeta_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.

   ProtectedMemberFunctions
       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 ()
       RefSymmSCMatrixlagrangian ()
       RefSymmSCMatrixgradient_density ()
       void init_hessian ()
       void done_hessian ()

   ProtectedAttributes
       int user_occupations_
       int tndocc_
       int nirrep_
       int * ndocc_
       int osa_
       int osb_
       double occa_
       double occb_
       double ci1_
       double ci2_ResultRefSymmSCMatrixfocka_ResultRefSymmSCMatrixfockb_ResultRefSymmSCMatrixka_ResultRefSymmSCMatrixkb_RefSymmSCMatrixcl_dens_RefSymmSCMatrixcl_dens_diff_RefSymmSCMatrixop_densa_RefSymmSCMatrixop_densa_diff_RefSymmSCMatrixop_densb_RefSymmSCMatrixop_densb_diff_RefSymmSCMatrixao_gmata_RefSymmSCMatrixao_gmatb_RefSymmSCMatrixao_ka_RefSymmSCMatrixao_kb_RefSymmSCMatrixcl_hcore_AdditionalInheritedMembers