man sc_CLSCF (Fonctions bibliothèques) - The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules.

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:.

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::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.

Author

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