MPQC  2.3.1
Public Member Functions | Protected Member Functions | Protected Attributes
sc::TCSCF Class Reference
Inheritance diagram for sc::TCSCF:
sc::SCF sc::OneBodyWavefunction sc::Wavefunction sc::MolecularEnergy sc::Function sc::SavableState sc::Compute sc::DescribedClass sc::RefCount sc::Identity sc::TCHF

List of all members.

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< SCExtrapDataextrap_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.


The documentation for this class was generated from the following file:

Generated at Thu Jul 26 2012 21:56:42 for MPQC 2.3.1 using the documentation package Doxygen 1.8.0.