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_