NAME

       sc::UnrestrictedSCF - A base class for unrestricted self-consistent-field methods.

SYNOPSIS

       #include <uscf.h>

       Inherits sc::SCF.

       Inherited by sc::UHF, and sc::UKS.

   Public Member Functions
       UnrestrictedSCF (StateIn &)
       UnrestrictedSCF (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.
       RefSCMatrix eigenvectors ()
       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.
       double alpha_occupation (int, int)
           Returns the alpha occupation.
       double beta_occupation (int, int)
           Returns the beta occupation.
       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 i)
           Returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution
           in KS DFT -- compare this to CLSCF and HSOSSCF!).
       RefSymmSCMatrix effective_fock ()
           Spin-unrestricted SCF methods do not define effective Fock matrix, thus this function
           should never be called.
       void set_desired_value_accuracy (double eps)
           Overload of Function::set_desired_value_accuracy().

   Protected Member Functions
       Ref< SCExtrapError > extrap_error ()
       double compute_vector (double &, double enuclear)
       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_

   Additional Inherited Members

Detailed Description

       A base class for unrestricted self-consistent-field methods.

Member Function Documentation

   double sc::UnrestrictedSCF::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::UnrestrictedSCF::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.

   RefSymmSCMatrix sc::UnrestrictedSCF::fock (int i) [virtual]
       Returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution in
       KS DFT -- compare this to CLSCF and HSOSSCF!). Argument i must be 0.

       Implements sc::SCF.

   double sc::UnrestrictedSCF::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::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.

   void sc::UnrestrictedSCF::set_desired_value_accuracy (double eps) [virtual]
       Overload of Function::set_desired_value_accuracy(). Must update accuracy of the
       eigenvalues and eigenvectors.

       Reimplemented from sc::Function.

Author

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