DragonFly On-Line Manual Pages

sc::OneBodyWavefunction(3)           MPQC           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_

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

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

   double sc::OneBodyWavefunction::beta_occupation (int vectornum)
       Returns the beta occupation. The vector number in the MO basis is given
       as an argument.

   virtual RefDiagSCMatrix sc::OneBodyWavefunction::eigenvalues () [pure
       virtual]
       Returns the MO basis eigenvalues.

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

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

   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::oso_eigenvectors () [pure
       virtual]
       Returns the orthogonal MO (columns) to orthogonal-SO (rows)
       transformation matrix.

       Implemented in sc::HCoreWfn, sc::SCF, and sc::ExtendedHuckelWfn.

   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.

   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.

   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::MolecularEnergy.

Author
       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                   Fri Feb 19 2016     sc::OneBodyWavefunction(3)