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sc::CLSCF Class Reference

The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules. More...

`#include <clscf.h>`

Inheritance diagram for sc::CLSCF:

List of all members.

## 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:

`total_charge` 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.

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

- clscf.h