NAME

       sc::CLSCF - The CLSCF class is a base for classes implementing a self-consistent procedure
       for closed-shell molecules.

SYNOPSIS

       #include <clscf.h>

       Inherits sc::SCF.

       Inherited by sc::CLHF, and sc::CLKS.

   Public Member Functions
       CLSCF (StateIn &)
       CLSCF (const Ref< KeyVal > &)
           The KeyVal constructor:
       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 irrep, int vectornum)
           Returns the occupation.
       int n_fock_matrices () const
       RefSymmSCMatrix fock (int i)
           Returns closed-shell Fock matrix in AO basis (excluding XC contribution in KS DFT).
       RefSymmSCMatrix effective_fock ()
           Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT).
       RefSymmSCMatrix density ()
           Returns the SO density.
       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 ()
       void two_body_deriv_hf (double *grad, double exchange_fraction)

   Protected Attributes
       Ref< PointGroup > most_recent_pg_
       int user_occupations_
       int tndocc_
       int nirrep_
       int * initial_ndocc_
       int * ndocc_
       ResultRefSymmSCMatrix cl_fock_
       RefSymmSCMatrix cl_dens_
       RefSymmSCMatrix cl_dens_diff_
       RefSymmSCMatrix cl_gmat_

   Additional Inherited Members

Detailed Description

       The CLSCF class is a base for classes implementing a self-consistent procedure for closed-
       shell molecules.

Constructor & Destructor Documentation

   sc::CLSCF::CLSCF (const Ref< KeyVal > &)
       The KeyVal constructor:

       total_charge
           This floating point number gives the total charge of the molecule. The default is 0.

       docc
           This vector of integers gives the total number of doubly occupied orbitals of each
           irreducible representation. By default, this will be chosen to make the molecule
           uncharged and the electrons will be distributed among the irreducible representations
           according to the orbital energies.

Member Function Documentation

   RefSymmSCMatrix sc::CLSCF::fock (int i) [virtual]
       Returns closed-shell Fock matrix in AO basis (excluding XC contribution in KS DFT). Use
       effective_fock() if you want the full KS Fock matrix. Argument i must be 0.

       Implements sc::SCF.

   double sc::CLSCF::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::CLSCF::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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