Enter your search terms GNU-Darwin Web Submit search form

sc::HSOSSCF Class Reference The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules. More... #include <hsosscf.h> Inheritance diagram for sc::HSOSSCF: [legend]Collaboration diagram for sc::HSOSSCF: [legend]List of all members. Public Methods   HSOSSCF (StateIn &)   HSOSSCF (const Ref< KeyVal > &)   The KeyVal constructor. More...   ~HSOSSCF () 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... double  alpha_occupation (int irrep, int vectornum)   Returns the alpha occupation. More... double  beta_occupation (int irrep, int vectornum)   Returns the beta occupation. More... int  n_fock_matrices () const RefSymmSCMatrix  fock (int) RefSymmSCMatrix  effective_fock () 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. 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. 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  tnsocc_ int  nirrep_ int *  initial_ndocc_ int *  initial_nsocc_ int *  ndocc_ int *  nsocc_ ResultRefSymmSCMatrix  cl_fock_ ResultRefSymmSCMatrix  op_fock_ RefSymmSCMatrix  cl_dens_ RefSymmSCMatrix  cl_dens_diff_ RefSymmSCMatrix  cl_gmat_ RefSymmSCMatrix  op_dens_ RefSymmSCMatrix  op_dens_diff_ RefSymmSCMatrix  op_gmat_ RefSymmSCMatrix  cl_hcore_ Detailed Description The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules. Constructor & Destructor Documentation sc::HSOSSCF::HSOSSCF (  const Ref< KeyVal > &    )    The KeyVal constructor. total_charge This integer gives the total charge, , of the molecule. The default is 0. nsocc This integer gives the total number of singly occupied orbitals, . If this is not given, then multiplicity will be read. multiplicity This integer gives the multiplicity, , of the molecule. The number of singly occupied orbitals is then . If neither nsocc nor multiplicity is given, then if, in consideration of total_charge, the number of electrons is even, the default is 2. Otherwise, it is 1. ndocc This integer gives the total number of doubly occupied orbitals . The default . socc This vector of integers gives the total number of singly occupied orbitals of each irreducible representation. By default, the singly occupied orbitals will be distributed according to orbital eigenvalues. If socc is given, then docc must be given and they override nsocc, multiplicity, ndocc, and total_charge. docc This vector of integers gives the total number of doubly occupied orbitals of each irreducible representation. By default, the singly occupied orbitals will be distributed according to orbital eigenvalues. If docc is given, then socc must be given and they override nsocc, multiplicity, ndocc, and total_charge. maxiter This has the same meaning as in the parent class, SCF; however, the default value is 100. level_shift This has the same meaning as in the parent class, SCF; however, the default value is 1.0. Member Function Documentation double sc::HSOSSCF::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::HSOSSCF::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::HSOSSCF::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::HSOSSCF::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::HSOSHF. The documentation for this class was generated from the following file: hsosscf.h