sc::OneBodyWavefunction(3)

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

SYNOPSIS

#include <obwfn.h>

Inherits sc::Wavefunction.

Inherited by sc::ExtendedHuckelWfn, sc::HCoreWfn, and sc::SCF.

  Public Member Functions
OneBodyWavefunction (StateIn &)
OneBodyWavefunction (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.
int nelectron ()
Returns the number of electrons.
void set_desired_value_accuracy (double eps)
Overload of Function::set_desired_value_accuracy().
RefSCMatrix so_to_mo ()
These members give metrics and basis transformations using the covariant/contravariant tensor notation.
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.
RefSCMatrix eigenvectors ()
Deprecated.
virtual RefSCMatrix oso_eigenvectors ()=0
Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.
virtual RefDiagSCMatrix eigenvalues ()=0
Returns the MO basis eigenvalues.
virtual double occupation (int irrep, int vectornum)=0
Returns the occupation.
double occupation (int vectornum)
Returns the occupation.
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.
virtual double beta_occupation (int irrep, int vectornum)
Returns the beta occupation.
double alpha_occupation (int vectornum)
Returns the alpha occupation.
double beta_occupation (int vectornum)
Returns the beta occupation.
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.
virtual RefSCMatrix hcore_guess ()
Return a guess vector.
virtual RefSCMatrix hcore_guess (RefDiagSCMatrix &val)
Return a guess vector and the eigenvalues.
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 Member Functions
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_

Detailed Description

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

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.

Member Function Documentation

  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::CLKS, sc::HSOSKS, sc::UKS, sc::CLHF, sc::CLSCF, sc::HSOSHF, sc::HSOSSCF, sc::SCF, sc::UHF, and sc::UnrestrictedSCF.

  void sc::OneBodyWavefunction::set_desired_value_accuracy (double eps) [virtual]

Overload of Function::set_desired_value_accuracy().

Must update accuracy of the eigenvectors and the eigenvalues

Reimplemented from sc::Function.

Reimplemented in sc::UnrestrictedSCF.

  RefSCMatrix sc::OneBodyWavefunction::so_to_mo ()

These members give metrics and basis transformations using the covariant/contravariant tensor notation.

Returns the transformation matrix that converts a contravariant SO tensor index to a contravariant MO tensor index. Returns the transformation matrix that converts a covariant SO tensor index to a covariant MO tensor index. Returns the transformation matrix that converts a contravariant MO tensor index to a contravariant SO tensor index. Returns the transformation matrix that converts a covariant MO tensor index to a covariant SO tensor index. Returns the metric for converting a covariant SO index into a contravariant one. Returns the metric for converting a contravariant SO index into a covariant one. Returns the SO to MO transformation matrix.

  RefSCMatrix sc::OneBodyWavefunction::mo_to_orthog_so ()

Returns the MO to orthogonal-SO transformation matrix.

This returns the same matrix as oso_eigenvectors().

  RefSCMatrix sc::OneBodyWavefunction::eigenvectors ()

Deprecated.

Use so_to_mo().t() instead.

Reimplemented in sc::UnrestrictedSCF.

  virtual RefSCMatrix sc::OneBodyWavefunction::oso_eigenvectors () [pure virtual]

Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.

Implemented in sc::SCF.

  virtual RefDiagSCMatrix sc::OneBodyWavefunction::eigenvalues () [pure virtual]

Returns the MO basis eigenvalues.

Implemented in sc::SCF, and sc::UnrestrictedSCF.

  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, sc::HSOSSCF, and sc::UnrestrictedSCF.

  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::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, and sc::UnrestrictedSCF.

  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, and sc::UnrestrictedSCF.

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

Returns the alpha occupation.

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

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

Returns the beta occupation.

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

  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.

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

Return a guess vector.

The guess transforms the orthogonal SO basis to the MO basis.

  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.

  void sc::OneBodyWavefunction::symmetry_changed () [virtual]

Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.

Reimplemented from sc::Wavefunction.

Reimplemented in sc::CLSCF, sc::HSOSSCF, sc::SCF, and sc::UnrestrictedSCF.

Author

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