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().

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)

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_

Returns the alpha occupation.

The irreducible representation and the vector number within that representation are given as arguments.

Reimplemented from sc::OneBodyWavefunction.

Returns the beta occupation.

The irreducible representation and the vector number within that representation are given as arguments.

Reimplemented from sc::OneBodyWavefunction.

Deprecated.

Use so_to_mo().t() instead.

Reimplemented from sc::OneBodyWavefunction.

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.

Returns the occupation.

The irreducible representation and the vector number within that representation are given as arguments.

Implements sc::OneBodyWavefunction.

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.

Overload of Function::set_desired_value_accuracy().

Must update accuracy of the eigenvalues and eigenvectors.

Reimplemented from sc::OneBodyWavefunction.