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

#include <chemistry/qc/scf/uscf.h>

Inheritance diagram for sc::UnrestrictedSCF:

Public Member Functions
	UnrestrictedSCF (StateIn &)
	The KeyVal constructor.
	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 ()
void	set_occupations (const RefDiagSCMatrix &)
void	set_occupations (const RefDiagSCMatrix &, const RefDiagSCMatrix &, bool can_change_multiplicity)
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.

Constructor & Destructor Documentation

sc::UnrestrictedSCF::UnrestrictedSCF ( StateIn & )

The KeyVal constructor.

   <dl>

   <dt><tt>total_charge</tt><dd> This floating point number
   gives the total charge,

$c$ , of the molecule. The default is 0.

   <dt><tt>multiplicity</tt><dd> This integer gives the multiplicity,

$m$ , of the molecule. The number of alpha-spin orbitals minus the number of beta-spin orbitals is then $m - 1$ . If multiplicity is not specified, then the maximum value of multiplicity will be sought that minimizes the total sum of orbital energies from guess_wavefunction (multiplicity = 1 will be considered in the search).

See also:: HundsFEMOSeeker

alpha This vector of integers gives the total number of occupied alpha spinorbitals of each irreducible representation. By default, the orbital occupations will be guessed from orbital eigenvalues. If alpha is given, then beta must be given and they override multiplicity and total_charge.

beta This vector of integers gives the total number of occupied beta spinorbitals of each irreducible representation. By default, the orbital occupations will be guessed from orbital eigenvalues. If beta is given, then alpha must be given and they override multiplicity 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 0.25.

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:

src/lib/chemistry/qc/scf/uscf.h

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation