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_

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Detailed Description

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

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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.

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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.

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

• clscf.h

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