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sc::UnrestrictedSCF(3)		     MPQC		sc::UnrestrictedSCF(3)

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::effective_fock () [virtual]
       Spin-unrestricted SCF methods do	not define effective Fock matrix, thus
       this function should never be called.

       Implements sc::SCF.

   RefDiagSCMatrix sc::UnrestrictedSCF::eigenvalues () [virtual]
       Returns the MO basis eigenvalues.

       Reimplemented from sc::SCF.

   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.

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

       Reimplemented from sc::SCF.

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

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

NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author

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