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

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                       sc::OneBodyWavefunction(3)

sc::OneBodyWavefunction::OneBodyWavefunction(constRef<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.

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

virtualdoublesc::OneBodyWavefunction::alpha_occupation(intirrep,intvectornum)[virtual]
       Returns the  alpha  occupation.  The  irreducible  representation  and  the  vector  number  within  that
       representation are given as arguments.

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

   doublesc::OneBodyWavefunction::alpha_occupation(intvectornum)
       Returns the alpha occupation. The vector number in the MO basis is given as an argument.

   virtualdoublesc::OneBodyWavefunction::beta_occupation(intirrep,intvectornum)[virtual]
       Returns  the  beta  occupation.  The  irreducible  representation  and  the  vector  number  within  that
       representation are given as arguments.

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

   doublesc::OneBodyWavefunction::beta_occupation(intvectornum)
       Returns the beta occupation. The vector number in the MO basis is given as an argument.

   RefSCMatrixsc::OneBodyWavefunction::eigenvectors()
       Deprecated. Use so_to_mo().t() instead.

   virtualRefSCMatrixsc::OneBodyWavefunction::hcore_guess()[virtual]
       Return a guess vector. The guess transforms the orthogonal SO basis to the MO basis.

   virtualRefSCMatrixsc::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.

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

   virtualdoublesc::OneBodyWavefunction::occupation(intirrep,intvectornum)[purevirtual]
       Returns the occupation. The irreducible representation and the vector number within  that  representation
       are given as arguments.

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

   doublesc::OneBodyWavefunction::occupation(intvectornum)
       Returns the occupation. The vector number in the MO basis is given as an argument.

   virtualRefSCMatrixsc::OneBodyWavefunction::projected_eigenvectors(constRef<OneBodyWavefunction>&,intalp=1)[virtual]
       Projects  the  density into the current basis set. Returns an orthogonalized SO to MO transformation with
       the orbitals.

   voidsc::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.

   voidsc::OneBodyWavefunction::set_desired_value_accuracy(doubleeps)[virtual]
       Overload  of  Function::set_desired_value_accuracy().  Must  update  accuracy of the eigenvectors and the
       eigenvalues

       Reimplemented from sc::Function.

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

       #include <obwfn.h>

       Inherits sc::Wavefunction.

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

   PublicMemberFunctionsOneBodyWavefunction (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().
       RefSCMatrixso_to_mo ()
           Returns the SO to MO transformation matrix.
       RefSCMatrixorthog_so_to_mo ()
           Returns the orthogonal-SO to MO transformation matrix.
       RefSCMatrixmo_to_so ()
           Returns the MO to SO transformation matrix.
       RefSCMatrixmo_to_orthog_so ()
           Returns the MO to orthogonal-SO transformation matrix.
       RefSCMatrixeigenvectors ()
           Deprecated.
       virtual RefSCMatrixoso_eigenvectors ()=0
           Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.
       virtual RefDiagSCMatrixeigenvalues ()=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 RefSCMatrixoso_alpha_eigenvectors ()
       virtual RefSCMatrixoso_beta_eigenvectors ()
       virtual RefSCMatrixalpha_eigenvectors ()
       virtual RefSCMatrixbeta_eigenvectors ()
       virtual RefDiagSCMatrixalpha_eigenvalues ()
       virtual RefDiagSCMatrixbeta_eigenvalues ()
       virtual RefDiagSCMatrixprojected_eigenvalues (const Ref< OneBodyWavefunction > &, int alp=1)
       virtual RefSCMatrixprojected_eigenvectors (const Ref< OneBodyWavefunction > &, int alp=1)
           Projects the density into the current basis set.
       virtual RefSCMatrixhcore_guess ()
           Return a guess vector.
       virtual RefSCMatrixhcore_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.

   ProtectedMemberFunctions
       void init_sym_info ()
       int form_occupations (int *&newocc, const int *oldocc)

   ProtectedAttributesResultRefSymmSCMatrixdensity_AccResultRefSCMatrixoso_eigenvectors_AccResultRefDiagSCMatrixeigenvalues_
       int nirrep_
       int * nvecperirrep_
       double * occupations_
       double * alpha_occupations_
       double * beta_occupations_AdditionalInheritedMembers