sc::UnrestrictedSCF

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

RefSymmSCMatrix sc::UnrestrictedSCF::alpha_density () [virtual]

Return alpha electron densities in the SO basis.

Reimplemented from sc::Wavefunction.

RefDiagSCMatrix sc::UnrestrictedSCF::alpha_eigenvalues () [virtual]

Reimplemented from sc::OneBodyWavefunction.

RefSCMatrix sc::UnrestrictedSCF::alpha_eigenvectors () [virtual]

Reimplemented from sc::OneBodyWavefunction.

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.

RefSymmSCMatrix sc::UnrestrictedSCF::beta_density () [virtual]

Return beta electron densities in the SO basis.

Reimplemented from sc::Wavefunction.

RefDiagSCMatrix sc::UnrestrictedSCF::beta_eigenvalues () [virtual]

Reimplemented from sc::OneBodyWavefunction.

RefSCMatrix sc::UnrestrictedSCF::beta_eigenvectors () [virtual]

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.

double sc::UnrestrictedSCF::compute_vector (double &, double enuclear)[protected], [virtual]

Reimplemented from sc::SCF.

RefSymmSCMatrix sc::UnrestrictedSCF::density () [virtual]

Returns the SO density.

Implements sc::Wavefunction.

void sc::UnrestrictedSCF::done_gradient () [protected], [virtual]

Implements sc::SCF.

void sc::UnrestrictedSCF::done_hessian () [protected], [virtual]

Implements sc::SCF.

void sc::UnrestrictedSCF::done_vector () [protected], [virtual]

Implements sc::SCF.

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.

Ref< SCExtrapData > sc::UnrestrictedSCF::extrap_data () [protected],[virtual]

Implements sc::SCF.

Ref< SCExtrapError > sc::UnrestrictedSCF::extrap_error () [protected],[virtual]

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.

RefSymmSCMatrix sc::UnrestrictedSCF::gradient_density () [protected],[virtual]

Implements sc::SCF.

void sc::UnrestrictedSCF::init_gradient () [protected], [virtual]

Implements sc::SCF.

void sc::UnrestrictedSCF::init_hessian () [protected], [virtual]

Implements sc::SCF.

void sc::UnrestrictedSCF::init_vector () [protected], [virtual]

Implements sc::SCF.

void sc::UnrestrictedSCF::initial_vector (int needv = 1) [protected],[virtual]

Reimplemented from sc::SCF.

RefSymmSCMatrix sc::UnrestrictedSCF::lagrangian () [protected], [virtual]

Implements sc::SCF.

int sc::UnrestrictedSCF::n_fock_matrices () const [virtual]

Implements sc::SCF.

double sc::UnrestrictedSCF::new_density () [protected], [virtual]

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.

RefSCMatrix sc::UnrestrictedSCF::oso_alpha_eigenvectors () [virtual]

Reimplemented from sc::OneBodyWavefunction.

RefSCMatrix sc::UnrestrictedSCF::oso_beta_eigenvectors () [virtual]

Reimplemented from sc::OneBodyWavefunction.

void sc::UnrestrictedSCF::print (std::ostream & = ExEnv::out0()) const[virtual]

Print information about the object.

Reimplemented from sc::SCF.

void sc::UnrestrictedSCF::reset_density () [protected], [virtual]

Implements sc::SCF.

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.

double sc::UnrestrictedSCF::scf_energy () [protected], [virtual]

Implements 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::set_occupations (const RefDiagSCMatrix &)[protected], [virtual]

Implements sc::SCF.

int sc::UnrestrictedSCF::spin_polarized () [virtual]

Return 1 if the alpha density is not equal to the beta density.

Implements sc::Wavefunction.

int sc::UnrestrictedSCF::spin_unrestricted () [virtual]

Return 1 if the alpha orbitals are not equal to the beta orbitals.

Reimplemented from sc::SCF.

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

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