NAME

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

SYNOPSIS

       #include <wfn.h>

       Inherits sc::MolecularEnergy.

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

   Public Member Functions
       Wavefunction (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 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.
       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.
       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< 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.
       RefSCMatrix so_to_orthog_so ()
           Returns a matrix which does the default transform from SO's to orthogonal SO's.
       RefSCMatrix so_to_orthog_so_inverse ()
           Returns the inverse of the transformation returned by so_to_orthog_so.
       OverlapOrthog::OrthogMethod orthog_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.

   Protected Member Functions
       double min_orthog_res ()
       double max_orthog_res ()
       void copy_orthog_info (const Ref< Wavefunction > &)

   Protected Attributes
       int debug_

   Additional Inherited Members

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

   virtual double sc::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.

   virtual void sc::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].

   void sc::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, ... .

   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.

   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.

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

Author

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