NAME
sc::CLSCF -
The CLSCF class is a base for classes implementing a self-consistent
procedure for closed-shell molecules.
SYNOPSIS
#include <clscf.h>
Inherits sc::SCF.
Inherited by sc::CLHF, and sc::CLKS.
Public Member Functions
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.
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 ()
void two_body_deriv_hf (double *grad, double exchange_fraction)
Protected Attributes
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_
Detailed Description
The CLSCF class is a base for classes implementing a self-consistent
procedure for closed-shell molecules.
Constructor & Destructor Documentation
sc::CLSCF::CLSCF (const Ref< KeyVal > &)
The KeyVal constructor: .IP "total_charge" 1c This floating point
number gives the total charge of the molecule. The default is 0.
docc
This vector of integers gives the total number of doubly occupied
orbitals of each irreducible representation. By default, this will
be chosen to make the molecule uncharged and the electrons will be
distributed among the irreducible representations according to the
orbital energies.
Member Function Documentation
RefSymmSCMatrix sc::CLSCF::effective_fock () [virtual]
Returns closed-shell Fock matrix in MO basis (including XC contribution
for KS DFT).
Implements sc::SCF.
Reimplemented in sc::CLKS.
RefSymmSCMatrix sc::CLSCF::fock (int i) [virtual]
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.
double sc::CLSCF::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::CLSCF::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::CLKS, and sc::CLHF.
void sc::CLSCF::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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