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sc::UnrestrictedSCF Class Reference A base class for unrestricted self-consistent-field methods. More... #include <uscf.h> Inheritance diagram for sc::UnrestrictedSCF: [legend]Collaboration diagram for sc::UnrestrictedSCF: [legend]List of all members. Public Methods   UnrestrictedSCF (StateIn &)   UnrestrictedSCF (const Ref< KeyVal > &)   ~UnrestrictedSCF () 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... RefSCMatrix  eigenvectors ()   Deprecated. More... RefDiagSCMatrix  eigenvalues ()   Returns the MO basis eigenvalues. RefSCMatrix  oso_alpha_eigenvectors () RefSCMatrix  alpha_eigenvectors () RefDiagSCMatrix  alpha_eigenvalues () RefSCMatrix  oso_beta_eigenvectors () RefSCMatrix  beta_eigenvectors () RefDiagSCMatrix  beta_eigenvalues () RefSymmSCMatrix  alpha_density ()   Return alpha electron densities in the SO basis. RefSymmSCMatrix  beta_density ()   Return beta electron densities in the SO basis. 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. double  occupation (int, int)   Returns the occupation. More... double  alpha_occupation (int, int)   Returns the alpha occupation. More... double  beta_occupation (int, int)   Returns the beta occupation. More... 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. void  print (std::ostream &o=ExEnv::out0()) const   Print information about the object. int  n_fock_matrices () const RefSymmSCMatrix  fock (int) RefSymmSCMatrix  effective_fock () Protected Methods Ref< SCExtrapError >  extrap_error () double  compute_vector (double &) void  initial_vector (int needv=1) void  set_occupations (const RefDiagSCMatrix &) void  set_occupations (const RefDiagSCMatrix &, const RefDiagSCMatrix &) void  init_vector () void  done_vector () double  new_density () void  reset_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  tnalpha_ int  tnbeta_ int  nirrep_ int *  nalpha_ int *  nbeta_ int *  initial_nalpha_ int *  initial_nbeta_ AccResultRefSCMatrix  oso_eigenvectors_beta_ AccResultRefDiagSCMatrix  eigenvalues_beta_ ResultRefSymmSCMatrix  focka_ ResultRefSymmSCMatrix  fockb_ Ref< TwoBodyInt >  tbi_ RefSymmSCMatrix  densa_ RefSymmSCMatrix  densb_ RefSymmSCMatrix  gmata_ RefSymmSCMatrix  gmatb_ RefSymmSCMatrix  diff_densa_ RefSymmSCMatrix  diff_densb_ Detailed Description A base class for unrestricted self-consistent-field methods. Member Function Documentation double sc::UnrestrictedSCF::alpha_occupation (  int   , int    )  [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::UnrestrictedSCF::beta_occupation (  int   , int    )  [virtual]   Returns the beta occupation. The irreducible representation and the vector number within that representation are given as arguments. Reimplemented from sc::OneBodyWavefunction. RefSCMatrix sc::UnrestrictedSCF::eigenvectors (    )    Deprecated. Use so_to_mo().t() instead. Reimplemented from sc::OneBodyWavefunction. double sc::UnrestrictedSCF::occupation (  int   , int    )  [virtual]   Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments. Implements sc::OneBodyWavefunction. void sc::UnrestrictedSCF::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. The documentation for this class was generated from the following file: uscf.h