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 ()
           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.
       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_

   Additional Inherited Members

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

   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::UnrestrictedSCF, sc::TCSCF, sc::OSSSCF, and sc::HSOSSCF.

   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::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::UnrestrictedSCF, sc::TCSCF, sc::OSSSCF, and 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.

   RefSCMatrix sc::OneBodyWavefunction::eigenvectors ()
       Deprecated. Use so_to_mo().t() instead.

   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.

   RefSCMatrix sc::OneBodyWavefunction::mo_to_orthog_so ()
       Returns the MO to orthogonal-SO transformation matrix. This returns the same matrix as
       oso_eigenvectors().

   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::UnrestrictedSCF, sc::HCoreWfn, sc::ExtendedHuckelWfn, sc::HSOSSCF,
       sc::CLSCF, sc::TCSCF, and sc::OSSSCF.

   double sc::OneBodyWavefunction::occupation (int vectornum)
       Returns the 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.

   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::MolecularEnergy.

       Reimplemented in sc::HCoreWfn.

   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.

Author

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