A base class for unrestricted self-consistent-field methods. More...

#include <uscf.h>

Inheritance diagram for sc::UnrestrictedSCF:

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 ()
	Deprecated.
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_

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.

RefSCMatrix sc::UnrestrictedSCF::eigenvectors ( )

Deprecated.

Use so_to_mo().t() instead.

Reimplemented from sc::OneBodyWavefunction.

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.

Reimplemented in sc::UKS, and sc::UHF.

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::OneBodyWavefunction.

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.

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

uscf.h

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Function Documentation