sc::OSSSCF

NAME

sc::OSSSCF

SYNOPSIS

Inherits sc::SCF.

Inherited by sc::OSSHF.

Public Member Functions

OSSSCF (StateIn &)
OSSSCF (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.
void print (std::ostream &o=ExEnv::out0()) const
Print information about the object.
double occupation (int ir, int vectornum)
Returns the occupation.
double alpha_occupation (int irrep, int vectornum)
Returns the alpha occupation.
double beta_occupation (int irrep, int vectornum)
Returns the beta occupation.
int n_fock_matrices () const
RefSymmSCMatrix fock (int)
RefSymmSCMatrix effective_fock ()
RefSymmSCMatrix density ()
Returns the SO density.
RefSymmSCMatrix alpha_density ()
Return alpha electron densities in the SO basis.
RefSymmSCMatrix beta_density ()
Return beta electron densities in the SO basis.
void symmetry_changed ()
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
int spin_polarized ()
Return 1 if the alpha density is not equal to the beta density.

Protected Member Functions

void set_occupations (const RefDiagSCMatrix &evals)
void init_vector ()
void done_vector ()
void reset_density ()
double new_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 ()

Protected Attributes

int user_occupations_
int tndocc_
int nirrep_
int * ndocc_
int osa_
int osb_
ResultRefSymmSCMatrix cl_fock_
ResultRefSymmSCMatrix op_focka_
ResultRefSymmSCMatrix op_fockb_
RefSymmSCMatrix cl_dens_
RefSymmSCMatrix cl_dens_diff_
RefSymmSCMatrix cl_gmat_
RefSymmSCMatrix op_densa_
RefSymmSCMatrix op_densa_diff_
RefSymmSCMatrix op_gmata_
RefSymmSCMatrix op_densb_
RefSymmSCMatrix op_densb_diff_
RefSymmSCMatrix op_gmatb_
RefSymmSCMatrix cl_hcore_

Additional Inherited Members

Member Function Documentation

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

Return alpha electron densities in the SO basis.

Reimplemented from sc::Wavefunction.

double sc::OSSSCF::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::OSSSCF::beta_density () [virtual]

Return beta electron densities in the SO basis.

Reimplemented from sc::Wavefunction.

double sc::OSSSCF::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::OSSSCF::density () [virtual]

Returns the SO density.

Implements sc::Wavefunction.

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

Implements sc::SCF.

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

Implements sc::SCF.

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

Implements sc::SCF.

RefSymmSCMatrix sc::OSSSCF::effective_fock () [virtual]

Implements sc::SCF.

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

Implements sc::SCF.

RefSymmSCMatrix sc::OSSSCF::fock (int) [virtual]

Implements sc::SCF.

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

Implements sc::SCF.

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

Implements sc::SCF.

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

Implements sc::SCF.

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

Implements sc::SCF.

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

Implements sc::SCF.

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

Implements sc::SCF.

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

Implements sc::SCF.

double sc::OSSSCF::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::OSSSCF::print (std::ostream & = ExEnv::out0()) const [virtual]

Print information about the object.

Reimplemented from sc::MolecularEnergy.

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

Implements sc::SCF.

void sc::OSSSCF::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::MolecularEnergy.

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

Implements sc::SCF.

void sc::OSSSCF::set_occupations (const RefDiagSCMatrix & evals) [protected],[virtual]

Implements sc::SCF.

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

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

Implements sc::Wavefunction.

void sc::OSSSCF::symmetry_changed () [virtual]

Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.

Reimplemented from sc::MolecularEnergy.

Author

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