Public Member Functions¶

TCSCF (StateIn &)
TCSCF (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_
double occa_
double occb_
double ci1_
double ci2_
ResultRefSymmSCMatrix focka_
ResultRefSymmSCMatrix fockb_
ResultRefSymmSCMatrix ka_
ResultRefSymmSCMatrix kb_
RefSymmSCMatrix cl_dens_
RefSymmSCMatrix cl_dens_diff_
RefSymmSCMatrix op_densa_
RefSymmSCMatrix op_densa_diff_
RefSymmSCMatrix op_densb_
RefSymmSCMatrix op_densb_diff_
RefSymmSCMatrix ao_gmata_
RefSymmSCMatrix ao_gmatb_
RefSymmSCMatrix ao_ka_
RefSymmSCMatrix ao_kb_
RefSymmSCMatrix cl_hcore_

Additional Inherited Members¶

RefSymmSCMatrix sc::TCSCF::alpha_density () [virtual]¶

Return alpha electron densities in the SO basis.

Reimplemented from sc::Wavefunction.

double sc::TCSCF::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::TCSCF::beta_density () [virtual]¶

Return beta electron densities in the SO basis.

Reimplemented from sc::Wavefunction.

double sc::TCSCF::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::TCSCF::density () [virtual]¶

Returns the SO density.

Implements sc::Wavefunction.

void sc::TCSCF::done_gradient () [protected], [virtual]¶

Implements sc::SCF.

void sc::TCSCF::done_hessian () [protected], [virtual]¶

Implements sc::SCF.

void sc::TCSCF::done_vector () [protected], [virtual]¶

Implements sc::SCF.

RefSymmSCMatrix sc::TCSCF::effective_fock () [virtual]¶

Implements sc::SCF.

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

Implements sc::SCF.

RefSymmSCMatrix sc::TCSCF::fock (int) [virtual]¶

Implements sc::SCF.

RefSymmSCMatrix sc::TCSCF::gradient_density () [protected], [virtual]¶

Implements sc::SCF.

void sc::TCSCF::init_gradient () [protected], [virtual]¶

Implements sc::SCF.

void sc::TCSCF::init_hessian () [protected], [virtual]¶

Implements sc::SCF.

void sc::TCSCF::init_vector () [protected], [virtual]¶

Implements sc::SCF.

RefSymmSCMatrix sc::TCSCF::lagrangian () [protected], [virtual]¶

Implements sc::SCF.

int sc::TCSCF::n_fock_matrices () const [virtual]¶

Implements sc::SCF.

double sc::TCSCF::new_density () [protected], [virtual]¶

Implements sc::SCF.

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

Print information about the object.

Reimplemented from sc::SCF.

void sc::TCSCF::reset_density () [protected], [virtual]¶

Implements sc::SCF.

void sc::TCSCF::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::TCSCF::scf_energy () [protected], [virtual]¶

Implements sc::SCF.

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

Implements sc::SCF.

int sc::TCSCF::spin_polarized () [virtual]¶

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

Implements sc::Wavefunction.

void sc::TCSCF::symmetry_changed () [virtual]¶

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

Reimplemented from sc::SCF.