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sc::CLSCF(3)			     MPQC			  sc::CLSCF(3)

NAME
       sc::CLSCF - The CLSCF class is a	base for classes implementing a	self-
       consistent procedure for	closed-shell molecules.

SYNOPSIS
       #include	<clscf.h>

       Inherits	sc::SCF.

       Inherited by sc::CLHF, and sc::CLKS.

   Public Member Functions
       CLSCF (StateIn &)
       CLSCF (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.
       int n_fock_matrices () const
       RefSymmSCMatrix fock (int i)
	   Returns closed-shell	Fock matrix in AO basis	(excluding XC
	   contribution	in KS DFT).
       RefSymmSCMatrix effective_fock ()
	   Returns closed-shell	Fock matrix in MO basis	(including XC
	   contribution	for KS DFT).
       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.
       int spin_polarized ()
	   Return 1 if the alpha density is not	equal to the beta density.

   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 nirrep_
       int * initial_ndocc_
       int * ndocc_
       ResultRefSymmSCMatrix cl_fock_
       RefSymmSCMatrix cl_dens_
       RefSymmSCMatrix cl_dens_diff_
       RefSymmSCMatrix cl_gmat_

   Additional Inherited	Members
Detailed Description
       The CLSCF class is a base for classes implementing a self-consistent
       procedure for closed-shell molecules.

Constructor & Destructor Documentation
   sc::CLSCF::CLSCF (const Ref<	KeyVal > &)
       The KeyVal constructor:

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

       docc
	   This	vector of integers gives the total number of doubly occupied
	   orbitals of each irreducible	representation.	By default, this will
	   be chosen to	make the molecule uncharged and	the electrons will be
	   distributed among the irreducible representations according to the
	   orbital energies.

Member Function	Documentation
   RefSymmSCMatrix sc::CLSCF::density () [virtual]
       Returns the SO density.

       Implements sc::Wavefunction.

   void	sc::CLSCF::done_gradient () [protected],  [virtual]
       Implements sc::SCF.

   void	sc::CLSCF::done_hessian	() [protected],	 [virtual]
       Implements sc::SCF.

   void	sc::CLSCF::done_vector () [protected],	[virtual]
       Implements sc::SCF.

   RefSymmSCMatrix sc::CLSCF::effective_fock ()	[virtual]
       Returns closed-shell Fock matrix	in MO basis (including XC contribution
       for KS DFT).

       Implements sc::SCF.

   Ref<	SCExtrapData > sc::CLSCF::extrap_data () [protected],  [virtual]
       Implements sc::SCF.

   RefSymmSCMatrix sc::CLSCF::fock (int	i) [virtual]
       Returns closed-shell Fock matrix	in AO basis (excluding XC contribution
       in KS DFT). Use effective_fock()	if you want the	full KS	Fock matrix.
       Argument	i must be 0.

       Implements sc::SCF.

   RefSymmSCMatrix sc::CLSCF::gradient_density () [protected],	[virtual]
       Implements sc::SCF.

   void	sc::CLSCF::init_gradient () [protected],  [virtual]
       Implements sc::SCF.

   void	sc::CLSCF::init_hessian	() [protected],	 [virtual]
       Implements sc::SCF.

   void	sc::CLSCF::init_vector () [protected],	[virtual]
       Implements sc::SCF.

   RefSymmSCMatrix sc::CLSCF::lagrangian () [protected],  [virtual]
       Implements sc::SCF.

   int sc::CLSCF::n_fock_matrices () const [virtual]
       Implements sc::SCF.

   double sc::CLSCF::new_density () [protected],  [virtual]
       Implements sc::SCF.

   double sc::CLSCF::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::CLSCF::print (std::ostream & = ExEnv::out0()) const	[virtual]
       Print information about the object.

       Reimplemented from sc::MolecularEnergy.

   void	sc::CLSCF::reset_density () [protected],  [virtual]
       Implements sc::SCF.

   void	sc::CLSCF::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.

   double sc::CLSCF::scf_energy	() [protected],	 [virtual]
       Implements sc::SCF.

   void	sc::CLSCF::set_occupations (const RefDiagSCMatrix & evals)
       [protected],  [virtual]
       Implements sc::SCF.

   int sc::CLSCF::spin_polarized () [virtual]
       Return 1	if the alpha density is	not equal to the beta density.

       Implements sc::Wavefunction.

   void	sc::CLSCF::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			Sun Sep	4 2022			  sc::CLSCF(3)

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

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