| sc::TCSCF(3) | MPQC | sc::TCSCF(3) |
sc::TCSCF
Inherits sc::SCF.
Inherited by sc::TCHF.
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.
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 ()
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_
Return alpha electron densities in the SO basis.
Reimplemented from sc::Wavefunction.
Returns the alpha occupation. The irreducible representation and the vector number within that representation are given as arguments.
Reimplemented from sc::OneBodyWavefunction.
Return beta electron densities in the SO basis.
Reimplemented from sc::Wavefunction.
Returns the beta occupation. The irreducible representation and the vector number within that representation are given as arguments.
Reimplemented from sc::OneBodyWavefunction.
Returns the SO density.
Implements sc::Wavefunction.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments.
Implements sc::OneBodyWavefunction.
Print information about the object.
Reimplemented from sc::SCF.
Implements sc::SCF.
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.
Implements sc::SCF.
Implements sc::SCF.
Return 1 if the alpha density is not equal to the beta density.
Implements sc::Wavefunction.
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
Reimplemented from sc::SCF.
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| Fri Dec 2 2022 | Version 2.3.1 |