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sc::OneBodyWavefunction Class Reference

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

#include <obwfn.h>

Inheritance diagram for sc::OneBodyWavefunction:

[legend]Collaboration diagram for sc::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::out0()) 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

sc::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 sc::OneBodyWavefunction::alpha_occupation (  int    vectornum )

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

virtual double sc::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 sc::HSOSSCF.

double sc::OneBodyWavefunction::beta_occupation (  int    vectornum )

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

virtual double sc::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 sc::HSOSSCF.

RefSCMatrix sc::OneBodyWavefunction::eigenvectors (    )

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

virtual RefSCMatrix sc::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.

virtual RefSCMatrix sc::OneBodyWavefunction::hcore_guess (    )  [virtual]

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

RefSCMatrix sc::OneBodyWavefunction::mo_to_orthog_so (    )

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

double sc::OneBodyWavefunction::occupation (  int    vectornum )

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

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

Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments. Implemented in sc::CLSCF.

virtual RefSCMatrix sc::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 sc::OneBodyWavefunction::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::Wavefunction. Reimplemented in sc::CLHF.

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

• obwfn.h

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