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

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Version 2.3.1                                    Sun Oct 4 2020                           sc::UnrestrictedSCF(3)

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

doublesc::UnrestrictedSCF::alpha_occupation(intirrep,intvectornum)[virtual]
       Returns the alpha occupation. The irreducible representation and the vector number within that
       representation are given as arguments.

       Reimplemented from sc::OneBodyWavefunction.

   doublesc::UnrestrictedSCF::beta_occupation(intirrep,intvectornum)[virtual]
       Returns the beta occupation. The irreducible representation and the vector number within that
       representation are given as arguments.

       Reimplemented from sc::OneBodyWavefunction.

   RefSymmSCMatrixsc::UnrestrictedSCF::fock(inti)[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.

   doublesc::UnrestrictedSCF::occupation(intirrep,intvectornum)[virtual]
       Returns the occupation. The irreducible representation and the vector number within that representation
       are given as arguments.

       Implements sc::OneBodyWavefunction.

   voidsc::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.

   voidsc::UnrestrictedSCF::set_desired_value_accuracy(doubleeps)[virtual]
       Overload of Function::set_desired_value_accuracy(). Must update accuracy of the eigenvalues and
       eigenvectors.

       Reimplemented from sc::Function.

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

       #include <uscf.h>

       Inherits sc::SCF.

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

   PublicMemberFunctionsUnrestrictedSCF (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.
       RefSCMatrixeigenvectors ()
       RefDiagSCMatrixeigenvalues ()
           Returns the MO basis eigenvalues.
       RefSCMatrixoso_alpha_eigenvectors ()
       RefSCMatrixalpha_eigenvectors ()
       RefDiagSCMatrixalpha_eigenvalues ()
       RefSCMatrixoso_beta_eigenvectors ()
       RefSCMatrixbeta_eigenvectors ()
       RefDiagSCMatrixbeta_eigenvalues ()
       RefSymmSCMatrixalpha_density ()
           Return alpha electron densities in the SO basis.
       RefSymmSCMatrixbeta_density ()
           Return beta electron densities in the SO basis.
       RefSymmSCMatrixdensity ()
           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
       RefSymmSCMatrixfock (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!).
       RefSymmSCMatrixeffective_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().

   ProtectedMemberFunctionsRef< 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 ()
       RefSymmSCMatrixlagrangian ()
       RefSymmSCMatrixgradient_density ()
       void init_hessian ()
       void done_hessian ()
       void two_body_deriv_hf (double *grad, double exchange_fraction)

   ProtectedAttributesRef< PointGroup > most_recent_pg_
       int user_occupations_
       int tnalpha_
       int tnbeta_
       int nirrep_
       int * nalpha_
       int * nbeta_
       int * initial_nalpha_
       int * initial_nbeta_AccResultRefSCMatrixoso_eigenvectors_beta_AccResultRefDiagSCMatrixeigenvalues_beta_ResultRefSymmSCMatrixfocka_ResultRefSymmSCMatrixfockb_Ref< TwoBodyInt > tbi_RefSymmSCMatrixdensa_RefSymmSCMatrixdensb_RefSymmSCMatrixgmata_RefSymmSCMatrixgmatb_RefSymmSCMatrixdiff_densa_RefSymmSCMatrixdiff_densb_AdditionalInheritedMembers