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HSOSSCF Class Reference

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

#include <hsosscf.h>

Inheritance diagram for HSOSSCF

[legend]Collaboration diagram for HSOSSCF:

[legend]List of all members.

Public Methods
	HSOSSCF (StateIn &)
	HSOSSCF (const Ref< KeyVal > &)
	The KeyVal constructor. More...
	~HSOSSCF ()
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. More...
void	print (std::ostream &o=ExEnv::out()) const
	Print information about the object.
double	occupation (int irrep, int vectornum)
	Returns the occupation. More...
double	alpha_occupation (int irrep, int vectornum)
	Returns the alpha occupation. More...
double	beta_occupation (int irrep, int vectornum)
	Returns the beta occupation. More...
int	n_fock_matrices () const
RefSymmSCMatrix	fock (int)
RefSymmSCMatrix	effective_fock ()
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 Methods
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_

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Detailed Description

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

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Constructor & Destructor Documentation

HSOSSCF::HSOSSCF ( const Ref< KeyVal > & )

The KeyVal constructor. total_charge This integer gives the total charge, , of the molecule. The default is 0. nsocc This integer gives the total number of singly occupied orbitals, . If this is not given, then multiplicity will be read. multiplicity This integer gives the multiplicity, , of the molecule. The number of singly occupied orbitals is then . If neither nsocc nor multiplicity is given, then if, in consideration of total_charge, the number of electrons is even, the default is 2. Otherwise, it is 1. ndocc This integer gives the total number of doubly occupied orbitals . The default . socc This vector of integers gives the total number of singly occupied orbitals of each irreducible representation. By default, the 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 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.

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Member Function Documentation

double 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 OneBodyWavefunction.

double 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 OneBodyWavefunction.

double HSOSSCF::occupation ( int irrep, int vectornum ) [virtual]

Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments. Reimplemented from OneBodyWavefunction.

void HSOSSCF::save_data_state ( StateOut & s ) [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 SCF. Reimplemented in HSOSHF.

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The documentation for this class was generated from the following file:

• hsosscf.h

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