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Manual Reference Pages  -  SC_UNRESTRICTEDSCF (3)

NAME

sc::UnrestrictedSCF - A base class for unrestricted self-consistent-field methods.

CONTENTS

Synopsis

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

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.

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.

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::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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Version 2.3.1 SC::UNRESTRICTEDSCF (3) Sun Apr 3 2016

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