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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_ 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 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. The documentation for this class was generated from the following file: obwfn.h