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Wavefunction Class Reference

A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet. More...

#include <wfn.h>

Inheritance diagram for Wavefunction

[legend]Collaboration diagram for Wavefunction:

[legend]List of all members.

Public Types
enum	OrthogMethod { Symmetric = 1, Canonical = 2, GramSchmidt = 3 }
	An enum for the types of orthogonalization.
Public Methods
	Wavefunction (StateIn &)
	Wavefunction (const Ref< KeyVal > &)
	The KeyVal constructor. More...
virtual	~Wavefunction ()
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. More...
double	density (const SCVector3 &)
double	density_gradient (const SCVector3 &,double *)
double	natural_orbital (const SCVector3 &r, int iorb)
double	natural_orbital_density (const SCVector3 &r, int orb, double *orbval=0)
double	orbital (const SCVector3 &r, int iorb, const RefSCMatrix &orbs)
double	orbital_density (const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0)
double	charge ()
	Returns the charge.
virtual int	nelectron ()=0
	Returns the number of electrons.
virtual RefSymmSCMatrix	density ()=0
	Returns the SO density.
virtual RefSymmSCMatrix	ao_density ()
	Returns the AO density.
virtual RefSCMatrix	natural_orbitals ()
	Returns the natural orbitals.
virtual RefDiagSCMatrix	natural_density ()
	Returns the natural density (a diagonal matrix).
virtual int	spin_polarized ()=0
	Return 1 if the alpha density is not equal to the beta density.
virtual RefSymmSCMatrix	alpha_density ()
	Return alpha electron densities in the SO basis.
virtual RefSymmSCMatrix	beta_density ()
	Return beta electron densities in the SO basis.
virtual RefSymmSCMatrix	alpha_ao_density ()
	Return alpha electron densities in the AO basis.
virtual RefSymmSCMatrix	beta_ao_density ()
	Return beta electron densities in the AO basis.
virtual RefSCMatrix	nao (double *atom_charges=0)
	returns the ao to nao transformation matrix.
virtual RefSymmSCMatrix	overlap ()
	Returns the SO overlap matrix.
virtual RefSymmSCMatrix	core_hamiltonian ()
	Returns the SO core Hamiltonian.
RefSCDimension	ao_dimension ()
	Atomic orbital dimension.
RefSCDimension	so_dimension ()
	Symmetry adapted orbital dimension.
RefSCDimension	oso_dimension ()
	Orthogonalized symmetry adapted orbital dimension.
Ref<SCMatrixKit>	basis_matrixkit ()
	Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.
Ref<GaussianBasisSet>	basis () const
	Returns the basis set.
Ref<Integral>	integral ()
	Returns the integral evaluator.
void	symmetry_changed ()
	Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
RefSCMatrix	so_to_orthog_so ()
	Returns a matrix which does the default transform from SO's to orthogonal SO's. More...
RefSCMatrix	so_to_orthog_so_inverse ()
	Returns the inverse of the transformation returned by so_to_orthog_so.
OrthogMethod	orthog_method ()
	Returns the orthogonalization method.
void	obsolete ()
	Marks all results as being out of date. More...
void	print (std::ostream &=ExEnv::out()) const
	Print information about the object.
Protected Methods
double	min_orthog_res () const
double	max_orthog_res () const
void	copy_orthog_info (const Ref< Wavefunction > &)
Protected Attributes
int	debug_

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Detailed Description

A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.

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Constructor & Destructor Documentation

Wavefunction::Wavefunction ( const Ref< KeyVal > & )

The KeyVal constructor. basis Specifies a GaussianBasisSet object. There is no default. integral Specifies an Integral object that computes the two electron integrals. The default is a IntegralV3 object. orthog_method This is a string that specifies the orthogonalization method to be used. It can be one one canonical, gramschmidt, or symmetric. The default is symmetric. lindep_tol The tolerance used to detect linearly dependent basis functions. The precise meaning depends on the orthogonalization method. The default value is 1e-8. print_nao This specifies a boolean value. If true the natural atomic orbitals will be printed. Not all wavefunction will be able to do this. The default is false. print_npa This specifies a boolean value. If true the natural population analysis will be printed. Not all wavefunction will be able to do this. The default is true if print_nao is true, otherwise it is false. debug This integer can be used to produce output for debugging. The default is 0.

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Member Function Documentation

void Wavefunction::obsolete ( ) [virtual]

Marks all results as being out of date. Any subsequent access to results will cause Compute::compute() to be called. Reimplemented from Compute. Reimplemented in MBPT2.

void Wavefunction::save_data_state ( StateOut & s ) [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 MolecularEnergy. Reimplemented in MBPT2, CLHF, CLSCF, HSOSHF, HSOSSCF, SCF, UnrestrictedSCF, and OneBodyWavefunction.

RefSCMatrix Wavefunction::so_to_orthog_so ( )

Returns a matrix which does the default transform from SO's to orthogonal SO's. This could be either the symmetric or canonical orthogonalization matrix. The row dimension is SO and the column dimension is ortho SO. An operator in the ortho SO basis is given by where is the return value of this function.

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

• wfn.h

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