sc::Wavefunction - A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.

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

sc::Wavefunction::Wavefunction(constRef<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.

       A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.

virtualdoublesc::Wavefunction::nuclear_repulsion_energy()[virtual]
       Returns the nuclear repulsion energy. This must be used instead  of  Molecule::nuclear_repulsion_energy()
       since there may be diffuse atomic charges.

   virtualvoidsc::Wavefunction::nuclear_repulsion_energy_gradient(double**g)[virtual]
       Computes  the nuclear repulsion gradient. This must be used instead of Molecule::nuclear_repulsion_1der()
       since there may be diffuse atomic  charges.  The  gradient,  g,  is  first  zeroed.  Its  dimensions  are
       g[natom][3].

   voidsc::Wavefunction::nuclear_repulsion_energy_gradient(double*g)
       Computes  the nuclear repulsion gradient. This must be used instead of Molecule::nuclear_repulsion_1der()
       since there may be diffuse atomic charges. The gradient, g, is zeroed and set to x_0, y_0, z_0, x_1,  ...
       .

   voidsc::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.

   voidsc::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.

   RefSCMatrixsc::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 $O$ in the ortho SO basis is given by $X O X^T$ where $X$ is the  return  value  of
       this function.

       sc::Wavefunction - A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.

       #include <wfn.h>

       Inherits sc::MolecularEnergy.

       Inherited by sc::MBPT2, sc::OneBodyWavefunction, and sc::PsiWavefunction.

   PublicMemberFunctionsWavefunction (StateIn &)
       Wavefunction (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.
       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 RefSymmSCMatrixdensity ()=0
           Returns the SO density.
       virtual RefSymmSCMatrixao_density ()
           Returns the AO density.
       virtual RefSCMatrixnatural_orbitals ()
           Returns the natural orbitals.
       virtual RefDiagSCMatrixnatural_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 RefSymmSCMatrixalpha_density ()
           Return alpha electron densities in the SO basis.
       virtual RefSymmSCMatrixbeta_density ()
           Return beta electron densities in the SO basis.
       virtual RefSymmSCMatrixalpha_ao_density ()
           Return alpha electron densities in the AO basis.
       virtual RefSymmSCMatrixbeta_ao_density ()
           Return beta electron densities in the AO basis.
       virtual RefSCMatrixnao (double *atom_charges=0)
           returns the ao to nao transformation matrix
       virtual RefSymmSCMatrixoverlap ()
           Returns the SO overlap matrix.
       virtual RefSymmSCMatrixcore_hamiltonian ()
           Returns the SO core Hamiltonian.
       virtual double nuclear_repulsion_energy ()
           Returns the nuclear repulsion energy.
       void nuclear_repulsion_energy_gradient (double *g)
           Computes the nuclear repulsion gradient.
       virtual void nuclear_repulsion_energy_gradient (double **g)
           Computes the nuclear repulsion gradient.
       RefSCDimensionao_dimension ()
           Atomic orbital dimension.
       RefSCDimensionso_dimension ()
           Symmetry adapted orbital dimension.
       RefSCDimensionoso_dimension ()
           Orthogonalized symmetry adapted orbital dimension.
       Ref< SCMatrixKit > basis_matrixkit ()
           Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.
       Ref< Molecule > molecule () const
           Returns the Molecule.
       Ref< GaussianBasisSet > basis () const
           Returns the basis set.
       Ref< GaussianBasisSet > atom_basis () const
           Returns the basis set describing the nuclear charge distributions.
       const double * atom_basis_coef () const
           Returns the coefficients of the nuclear charge distribution basis functions.
       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.
       RefSCMatrixso_to_orthog_so ()
           Returns a matrix which does the default transform from SO's to orthogonal SO's.
       RefSCMatrixso_to_orthog_so_inverse ()
           Returns the inverse of the transformation returned by so_to_orthog_so.
       OverlapOrthog::OrthogMethodorthog_method () const
           Returns the orthogonalization method.
       void set_orthog_method (const OverlapOrthog::OrthogMethod &)
           (Re)Sets the orthogonalization method and makes this obsolete
       double lindep_tol () const
           Returns the tolerance for linear dependencies.
       void set_lindep_tol (double)
           Re(Sets) the tolerance for linear dependencies.
       void obsolete ()
           Marks all results as being out of date.
       void print (std::ostream &=ExEnv::out0()) const
           Print information about the object.

   ProtectedMemberFunctions
       double min_orthog_res ()
       double max_orthog_res ()
       void copy_orthog_info (const Ref< Wavefunction > &)

   ProtectedAttributes
       int debug_AdditionalInheritedMembers