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sc::Wavefunction Class Reference A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet. More... #include <wfn.h> Inheritance diagram for sc::Wavefunction: [legend]Collaboration diagram for sc::Wavefunction: [legend]List of all members. Public Types enum   OrthogMethod { Symmetric = 1, Canonical = 2, GramSchmidt = 3 }   An enum for the types of orthogonalization. Public Methods   Wavefunction (StateIn &)   Wavefunction (const Ref< KeyVal > &)   The KeyVal constructor. More... virtual  ~Wavefunction () 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... double  density (const SCVector3 &) double  density_gradient (const SCVector3 &, double *) double  natural_orbital (const SCVector3 &r, int iorb) double  natural_orbital_density (const SCVector3 &r, int orb, double *orbval=0) double  orbital (const SCVector3 &r, int iorb, const RefSCMatrix &orbs) double  orbital_density (const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) double  charge ()   Returns the charge. virtual int  nelectron ()=0   Returns the number of electrons. virtual RefSymmSCMatrix  density ()=0   Returns the SO density. virtual RefSymmSCMatrix  ao_density ()   Returns the AO density. virtual RefSCMatrix  natural_orbitals ()   Returns the natural orbitals. virtual RefDiagSCMatrix  natural_density ()   Returns the natural density (a diagonal matrix). virtual int  spin_polarized ()=0   Return 1 if the alpha density is not equal to the beta density. virtual RefSymmSCMatrix  alpha_density ()   Return alpha electron densities in the SO basis. virtual RefSymmSCMatrix  beta_density ()   Return beta electron densities in the SO basis. virtual RefSymmSCMatrix  alpha_ao_density ()   Return alpha electron densities in the AO basis. virtual RefSymmSCMatrix  beta_ao_density ()   Return beta electron densities in the AO basis. virtual RefSCMatrix  nao (double *atom_charges=0)   returns the ao to nao transformation matrix. virtual RefSymmSCMatrix  overlap ()   Returns the SO overlap matrix. virtual RefSymmSCMatrix  core_hamiltonian ()   Returns the SO core Hamiltonian. RefSCDimension  ao_dimension ()   Atomic orbital dimension. RefSCDimension  so_dimension ()   Symmetry adapted orbital dimension. RefSCDimension  oso_dimension ()   Orthogonalized symmetry adapted orbital dimension. Ref< SCMatrixKit >  basis_matrixkit ()   Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices. Ref< GaussianBasisSet >  basis () const   Returns the basis set. Ref< Integral >  integral ()   Returns the integral evaluator. void  symmetry_changed ()   Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. RefSCMatrix  so_to_orthog_so ()   Returns a matrix which does the default transform from SO's to orthogonal SO's. More... RefSCMatrix  so_to_orthog_so_inverse ()   Returns the inverse of the transformation returned by so_to_orthog_so. OrthogMethod  orthog_method () const   Returns the orthogonalization method. double  lindep_tol () const   Returns the tolerance for linear dependencies. void  obsolete ()   Marks all results as being out of date. More... void  print (std::ostream &=ExEnv::out0()) const   Print information about the object. Protected Methods double  min_orthog_res () const double  max_orthog_res () const void  copy_orthog_info (const Ref< Wavefunction > &) Protected Attributes int  debug_ Detailed Description A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet. Constructor & Destructor Documentation sc::Wavefunction::Wavefunction (  const Ref< KeyVal > &    )    The KeyVal constructor. basis Specifies a GaussianBasisSet object. There is no default. integral Specifies an Integral object that computes the two electron integrals. The default is a IntegralV3 object. orthog_method This is a string that specifies the orthogonalization method to be used. It can be one one canonical, gramschmidt, or symmetric. The default is symmetric. lindep_tol The tolerance used to detect linearly dependent basis functions. The precise meaning depends on the orthogonalization method. The default value is 1e-8. print_nao This specifies a boolean value. If true the natural atomic orbitals will be printed. Not all wavefunction will be able to do this. The default is false. print_npa This specifies a boolean value. If true the natural population analysis will be printed. Not all wavefunction will be able to do this. The default is true if print_nao is true, otherwise it is false. debug This integer can be used to produce output for debugging. The default is 0. Member Function Documentation void sc::Wavefunction::obsolete (    )  [virtual]   Marks all results as being out of date. Any subsequent access to results will cause Compute::compute() to be called. Reimplemented from sc::Compute. Reimplemented in sc::MBPT2. void sc::Wavefunction::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::MBPT2. RefSCMatrix sc::Wavefunction::so_to_orthog_so (    )    Returns a matrix which does the default transform from SO's to orthogonal SO's. This could be either the symmetric or canonical orthogonalization matrix. The row dimension is SO and the column dimension is ortho SO. An operator in the ortho SO basis is given by where is the return value of this function. The documentation for this class was generated from the following file: wfn.h