Enter your search terms GNU-Darwin Web Submit search form

sc::CLSCF Class Reference The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules. More... #include <clscf.h> Inheritance diagram for sc::CLSCF: [legend]Collaboration diagram for sc::CLSCF: [legend]List of all members. Public Methods   CLSCF (StateIn &)   CLSCF (const Ref< KeyVal > &)   The KeyVal constructor:. More...   ~CLSCF () 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. More... void  print (std::ostream &o=ExEnv::out0()) const   Print information about the object. double  occupation (int irrep, int vectornum)   Returns the occupation. More... int  n_fock_matrices () const RefSymmSCMatrix  fock (int) RefSymmSCMatrix  effective_fock () 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 Methods 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_ 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 integer 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 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::SCF. Reimplemented in sc::CLHF. The documentation for this class was generated from the following file: clscf.h