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_ |
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.
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.
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::save_data_state | ( | StateOut & | ) | [virtual] |
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.