sc::HSOSSCF - The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-

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

sc::HSOSSCF::HSOSSCF(constRef<KeyVal>&)
       The KeyVal constructor.

       total_charge
           This floating point number gives the total charge, $c$, of the molecule. The default is 0.

       nsocc
           This  integer  gives  the  total  number  of singly occupied orbitals, $n_thrm{socc}$. If this is not
           given, then multiplicity will be read.

       multiplicity
           This integer gives the multiplicity, $m$, of the molecule. The number of singly occupied orbitals  is
           then $n_thrm{socc} = m - 1$. If neither nsocc nor multiplicity is given, then if, in consideration of
           total_charge, the number of electrons is even, the default $n_thrm{socc}$ is 2. Otherwise, it is 1.

       ndocc
           This  integer  gives  the  total  number  of  doubly  occupied  orbitals  $n_thrm{docc}$. The default
           $n_thrm{docc} = (c - n_thrm{socc})/2$.

       socc
           This vector of integers gives the total number  of  singly  occupied  orbitals  of  each  irreducible
           representation. By default, the $n_thrm{socc}$ 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 $n_thrm{docc}$ 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.

       The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell
       molecules.

doublesc::HSOSSCF::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::HSOSSCF::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::HSOSSCF::fock(inti)[virtual]
       Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding XC contribution in KS
       DFT). Use effective_fock() if you want the full KS Fock matrix.

       Implements sc::SCF.

   doublesc::HSOSSCF::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::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::MolecularEnergy.

       sc::HSOSSCF - The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-
       spin open-shell molecules.

       #include <hsosscf.h>

       Inherits sc::SCF.

       Inherited by sc::HSOSHF, and sc::HSOSKS.

   PublicMemberFunctionsHSOSSCF (StateIn &)
       HSOSSCF (const Ref< KeyVal > &)
           The KeyVal constructor.
       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.
       void print (std::ostream &o=ExEnv::out0()) const
           Print information about the object.
       double occupation (int irrep, int vectornum)
           Returns the occupation.
       double alpha_occupation (int irrep, int vectornum)
           Returns the alpha occupation.
       double beta_occupation (int irrep, int vectornum)
           Returns the beta occupation.
       int n_fock_matrices () const
       RefSymmSCMatrixfock (int i)
           Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding XC contribution
           in KS DFT).
       RefSymmSCMatrixeffective_fock ()
           Returns effective Fock matrix in MO basis (including XC contribution for KS DFT).
       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.
       RefSymmSCMatrixdensity ()
           Returns the SO density.
       RefSymmSCMatrixalpha_density ()
           Return alpha electron densities in the SO basis.
       RefSymmSCMatrixbeta_density ()
           Return beta electron densities in the SO basis.

   ProtectedMemberFunctions
       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 ()
       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 tndocc_
       int tnsocc_
       int nirrep_
       int * initial_ndocc_
       int * initial_nsocc_
       int * ndocc_
       int * nsocc_ResultRefSymmSCMatrixcl_fock_ResultRefSymmSCMatrixop_fock_RefSymmSCMatrixcl_dens_RefSymmSCMatrixcl_dens_diff_RefSymmSCMatrixcl_gmat_RefSymmSCMatrixop_dens_RefSymmSCMatrixop_dens_diff_RefSymmSCMatrixop_gmat_RefSymmSCMatrixcl_hcore_AdditionalInheritedMembers