| sc::CLSCF(3) | MPQC | sc::CLSCF(3) |
sc::CLSCF - The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules.
#include <clscf.h>
Inherits sc::SCF.
Inherited by sc::CLHF, and sc::CLKS.
CLSCF (StateIn &)
CLSCF (const Ref< KeyVal > &)
The KeyVal constructor: 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 irrep, int
vectornum)
Returns the occupation. int n_fock_matrices () const
RefSymmSCMatrix fock (int i)
Returns closed-shell Fock matrix in AO basis (excluding XC contribution in KS
DFT). RefSymmSCMatrix effective_fock ()
Returns closed-shell Fock matrix in MO basis (including XC contribution for KS
DFT). RefSymmSCMatrix density ()
Returns the SO density. 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 ()
void two_body_deriv_hf (double *grad, double exchange_fraction)
Ref< PointGroup > most_recent_pg_
int user_occupations_
int tndocc_
int nirrep_
int * initial_ndocc_
int * ndocc_
ResultRefSymmSCMatrix cl_fock_
RefSymmSCMatrix cl_dens_
RefSymmSCMatrix cl_dens_diff_
RefSymmSCMatrix cl_gmat_
The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules.
The KeyVal constructor:
Returns the SO density.
Implements sc::Wavefunction.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT).
Implements sc::SCF.
Implements sc::SCF.
Returns closed-shell Fock matrix in AO basis (excluding XC contribution in KS DFT). Use effective_fock() if you want the full KS Fock matrix. Argument i must be 0.
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::MolecularEnergy.
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::MolecularEnergy.
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::MolecularEnergy.
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| Fri Dec 2 2022 | Version 2.3.1 |