sc::TCSCF Class Reference
Inheritance diagram for sc::TCSCF:
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_ |
Member Function Documentation
| 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.
The documentation for this class was generated from the following file: