NAME
sc::TCSCF -
SYNOPSIS
Inherits sc::SCF.
Inherited by sc::TCHF.
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]
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::TCHF.
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.
Author
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