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OneBodyWavefunction Class Reference

A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem. More...

#include <obwfn.h>

Inheritance diagram for OneBodyWavefunction

[legend]Collaboration diagram for OneBodyWavefunction:

[legend]List of all members.

Public Methods
	OneBodyWavefunction (StateIn &)
	OneBodyWavefunction (const Ref< KeyVal > &)
	The KeyVal constructor. More...
	~OneBodyWavefunction ()
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...
int	nelectron ()
	Returns the number of electrons.
RefSCMatrix	so_to_mo ()
	Returns the SO to MO transformation matrix.
RefSCMatrix	orthog_so_to_mo ()
	Returns the orthogonal-SO to MO transformation matrix.
RefSCMatrix	mo_to_so ()
	Returns the MO to SO transformation matrix.
RefSCMatrix	mo_to_orthog_so ()
	Returns the MO to orthogonal-SO transformation matrix. More...
RefSCMatrix	eigenvectors ()
	Deprecated. More...
virtual RefSCMatrix	oso_eigenvectors ()=0
	Returns the orthogonal MO to orthogonal-SO transformation matrix.
virtual RefDiagSCMatrix	eigenvalues ()=0
	Returns the MO basis eigenvalues.
virtual double	occupation (int irrep, int vectornum)=0
	Returns the occupation. More...
double	occupation (int vectornum)
	Returns the occupation. More...
virtual int	spin_unrestricted ()=0
	Return 1 if the alpha orbitals are not equal to the beta orbitals.
virtual double	alpha_occupation (int irrep, int vectornum)
	Returns the alpha occupation. More...
virtual double	beta_occupation (int irrep, int vectornum)
	Returns the beta occupation. More...
double	alpha_occupation (int vectornum)
	Returns the alpha occupation. More...
double	beta_occupation (int vectornum)
	Returns the beta occupation. More...
virtual RefSCMatrix	oso_alpha_eigenvectors ()
virtual RefSCMatrix	oso_beta_eigenvectors ()
virtual RefSCMatrix	alpha_eigenvectors ()
virtual RefSCMatrix	beta_eigenvectors ()
virtual RefDiagSCMatrix	alpha_eigenvalues ()
virtual RefDiagSCMatrix	beta_eigenvalues ()
virtual RefDiagSCMatrix	projected_eigenvalues (const Ref< OneBodyWavefunction > &, int alp=1)
virtual RefSCMatrix	projected_eigenvectors (const Ref< OneBodyWavefunction > &, int alp=1)
	Projects the density into the current basis set. More...
virtual RefSCMatrix	hcore_guess ()
	Return a guess vector. More...
virtual RefSCMatrix	hcore_guess (RefDiagSCMatrix &val)
	Return a guess vector and the eigenvalues. More...
void	symmetry_changed ()
	Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
double	orbital (const SCVector3 &r, int iorb)
double	orbital_density (const SCVector3 &r, int iorb, double *orbval=0)
void	print (std::ostream &o=ExEnv::out()) const
	Print information about the object.
Protected Methods
void	init_sym_info ()
int	form_occupations (int *&newocc, const int *oldocc)
Protected Attributes
ResultRefSymmSCMatrix	density_
AccResultRefSCMatrix	oso_eigenvectors_
AccResultRefDiagSCMatrix	eigenvalues_
int	nirrep_
int*	nvecperirrep_
double*	occupations_
double*	alpha_occupations_
double*	beta_occupations_

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Detailed Description

A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.

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Constructor & Destructor Documentation

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

The KeyVal constructor. eigenvector_accuracy Gives the accuracy to which eigenvectors are initially computed. The default 1.0e-7. Accuracies are usually adjusted as needed anyway, so it should not be necessary to change this.

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Member Function Documentation

double OneBodyWavefunction::alpha_occupation ( int vectornum )

Returns the alpha occupation. The vector number in the MO basis is given as an argument.

double OneBodyWavefunction::alpha_occupation ( int irrep, int vectornum ) [virtual]

Returns the alpha occupation. The irreducible representation and the vector number within that representation are given as arguments. Reimplemented in HSOSSCF, and UnrestrictedSCF.

double OneBodyWavefunction::beta_occupation ( int vectornum )

Returns the beta occupation. The vector number in the MO basis is given as an argument.

double OneBodyWavefunction::beta_occupation ( int irrep, int vectornum ) [virtual]

Returns the beta occupation. The irreducible representation and the vector number within that representation are given as arguments. Reimplemented in HSOSSCF, and UnrestrictedSCF.

RefSCMatrix OneBodyWavefunction::eigenvectors ( )

Deprecated. Use so_to_mo().t() instead. Reimplemented in UnrestrictedSCF.

RefSCMatrix OneBodyWavefunction::hcore_guess ( RefDiagSCMatrix & val ) [virtual]

Return a guess vector and the eigenvalues. The guess ransforms the orthogonal SO basis to the MO basis. Storage for the eigenvalues will be allocated.

RefSCMatrix OneBodyWavefunction::hcore_guess ( ) [virtual]

Return a guess vector. The guess transforms the orthogonal SO basis to the MO basis.

RefSCMatrix OneBodyWavefunction::mo_to_orthog_so ( )

Returns the MO to orthogonal-SO transformation matrix. This returns the same matrix as oso_eigenvectors().

double OneBodyWavefunction::occupation ( int vectornum )

Returns the occupation. The vector number in the MO basis is given as an argument.

double OneBodyWavefunction::occupation ( int ir, int vectornum ) [pure virtual]

Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments. Reimplemented in CLSCF, HSOSSCF, and UnrestrictedSCF.

RefSCMatrix OneBodyWavefunction::projected_eigenvectors ( const Ref< OneBodyWavefunction > &, int alp = 1 ) [virtual]

Projects the density into the current basis set. Returns an orthogonalized SO to MO transformation with the orbitals.

void OneBodyWavefunction::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 Wavefunction. Reimplemented in CLHF, CLSCF, HSOSHF, HSOSSCF, SCF, and UnrestrictedSCF.

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

• obwfn.h

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