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sc::Wavefunction(3)		     MPQC		   sc::Wavefunction(3)

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
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Sun Feb	28 2021		   sc::Wavefunction(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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