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sc::HSOSSCF(3)			     MPQC			sc::HSOSSCF(3)

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

SYNOPSIS
       #include	<hsosscf.h>

       Inherits	sc::SCF.

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

   Public Member Functions
       HSOSSCF (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
       RefSymmSCMatrix fock (int i)
	   Returns closed-shell	(i==0) or open-shell (i==1) Fock matrix	in AO
	   basis (excluding XC contribution in KS DFT).
       RefSymmSCMatrix effective_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.
       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 Member Functions
       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_

   Additional Inherited	Members
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	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.

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.

   RefSymmSCMatrix sc::HSOSSCF::effective_fock () [virtual]
       Returns effective Fock matrix in	MO basis (including XC contribution
       for KS DFT).

       Implements sc::SCF.

   RefSymmSCMatrix sc::HSOSSCF::fock (int i) [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.

   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::MolecularEnergy.

   void	sc::HSOSSCF::symmetry_changed () [virtual]
       Call this if you	have changed the molecular symmetry of the molecule
       contained by this MolecularEnergy.

       Reimplemented from sc::MolecularEnergy.

Author
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Mon Jul	3 2017			sc::HSOSSCF(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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