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sc::MolecularHessian(3)		     MPQC	       sc::MolecularHessian(3)

NAME
       sc::MolecularHessian - MolecularHessian is an abstract class that
       computes	a molecule's second derivatives	of the energy with respect to
       changes in the nuclear coordinates.

SYNOPSIS
       #include	<hess.h>

       Inherits	sc::SavableState.

       Inherited by sc::DiagMolecularHessian, sc::FinDispMolecularHessian,
       sc::GuessMolecularHessian, and sc::ReadMolecularHessian.

   Public Member Functions
       MolecularHessian	(const Ref< KeyVal > &)
	   The MolecularHessian	KeyVal constructor is used to generate a
	   MolecularHessian derivative object from the input.
       MolecularHessian	(StateIn &)
       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.
       RefSCDimension d3natom ()
       Ref< SCMatrixKit	> matrixkit () const
       virtual RefSymmSCMatrix cartesian_hessian ()=0
	   Return the cartesian	hessian.
       virtual void set_energy (const Ref< MolecularEnergy > &energy)
	   Some	MolecularHessian specializations require a molecular energy
	   object.
       virtual MolecularEnergy * energy	() const
	   This	returns	a MolecularEnergy object, if used by this
	   specialization.

   Static Public Member	Functions
       static RefSCMatrix cartesian_to_symmetry	(const Ref< Molecule > &m,
	   Ref<	PointGroup > pg=0, Ref<	SCMatrixKit > kit=0)
	   Find	transformation matrix from cartesian to	symmetry coordinates.
       static void write_cartesian_hessian (const char *filename, const	Ref<
	   Molecule > &m, const	RefSymmSCMatrix	&hess)
	   Write the hessian in	a simple text format.
       static void read_cartesian_hessian (const char *filename, const Ref<
	   Molecule > &m, const	RefSymmSCMatrix	&hess)
	   Read	the hessian from a simple text format.

   Protected Attributes
       Ref< Molecule > mol_
       RefSCDimension d3natom_
       Ref< SCMatrixKit	> matrixkit_

   Additional Inherited	Members
Detailed Description
       MolecularHessian	is an abstract class that computes a molecule's	second
       derivatives of the energy with respect to changes in the	nuclear
       coordinates.

Constructor & Destructor Documentation
   sc::MolecularHessian::MolecularHessian (const Ref< KeyVal > &)
       The MolecularHessian KeyVal constructor is used to generate a
       MolecularHessian	derivative object from the input. It reads the
       keywords	below.

       KeywordTypeDefaultDescription moleculeMoleculenoneThe Molecule object.

Member Function	Documentation
   virtual MolecularEnergy* sc::MolecularHessian::energy () const [virtual]
       This returns a MolecularEnergy object, if used by this specialization.
       Otherwise null is returned.

       Reimplemented in	sc::FinDispMolecularHessian.

   void	sc::MolecularHessian::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::SavableState.

       Reimplemented in	sc::DiagMolecularHessian, sc::GuessMolecularHessian,
       and sc::ReadMolecularHessian.

   virtual void	sc::MolecularHessian::set_energy (const	Ref< MolecularEnergy >
       & energy) [virtual]
       Some MolecularHessian specializations require a molecular energy
       object. The default implementations of this ignores the argument.

       Reimplemented in	sc::FinDispMolecularHessian.

Author
       Generated automatically by Doxygen for MPQC from	the source code.

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

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

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