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

#include <chemistry/molecule/deriv.h>

Inheritance diagram for sc::MolecularHessian:

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.

virtual void	set_desired_accuracy (double acc)
	Sets the desired accuracy.

virtual double	desired_accuracy () const
	Reports the desired accuracy.

bool	desired_accuracy_set_to_default () const

Public Member Functions inherited from sc::SavableState
SavableState &	operator= (const SavableState &)

void	save_state (StateOut &)
	Save the state of the object as specified by the StateOut object.

void	save_object_state (StateOut &)
	This can be used for saving state when the exact type of the object is known for both the save and the restore.

virtual void	save_vbase_state (StateOut &)
	Save the virtual bases for the object.

Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)

DescribedClass &	operator= (const DescribedClass &)

ClassDesc *	class_desc () const MPQC__NOEXCEPT
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object.

const char *	class_name () const
	Return the name of the object's exact type.

int	class_version () const
	Return the version of the class.

virtual void	print (std::ostream &=ExEnv::out0()) const
	Print the object.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer.

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types.

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const
	Return 1 if the object is managed. Otherwise return 0.

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.

Static Public Member Functions inherited from sc::SavableState
static void	save_state (SavableState *s, StateOut &)

static SavableState *	restore_state (StateIn &si)
	Restores objects saved with save_state.

static SavableState *	key_restore_state (StateIn &si, const char *keyword)
	Like restore_state, but keyword is used to override values while restoring.

static SavableState *	dir_restore_state (StateIn &si, const char objectname, const char keyword=0)

Protected Attributes
Ref< Molecule >	mol_

RefSCDimension	d3natom_

Ref< SCMatrixKit >	matrixkit_

Additional Inherited Members
Protected Member Functions inherited from sc::SavableState
	SavableState (const SavableState &)

	SavableState (StateIn &)
	Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above.

Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

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

◆ MolecularHessian()

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.

Keyword	Type	Default	Description
`molecule`	Molecule	none	The Molecule object.
`accuracy`	real	1e-5	The desired accuracy of the hessian.

Member Function Documentation

◆ cartesian_hessian()

virtual RefSymmSCMatrix sc::MolecularHessian::cartesian_hessian ( )

pure virtual

Return the cartesian hessian.

Implemented in sc::DiagMolecularHessian, sc::FinDispMolecularHessian, sc::GuessMolecularHessian, and sc::ReadMolecularHessian.

◆ desired_accuracy()

virtual double sc::MolecularHessian::desired_accuracy ( ) const

virtual

Reports the desired accuracy.

Returns: the desired accuracy

◆ desired_accuracy_set_to_default()

bool sc::MolecularHessian::desired_accuracy_set_to_default ( ) const

inline

Returns: whether the desired accuracy was set to default value

◆ energy()

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.

◆ save_data_state()

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::ReadMolecularHessian.

◆ set_desired_accuracy()

virtual void sc::MolecularHessian::set_desired_accuracy ( double acc )

virtual

Sets the desired accuracy.

Parameters

acc	the desired accuracy

Reimplemented in sc::FinDispMolecularHessian.

◆ set_energy()

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.

The documentation for this class was generated from the following file:

src/lib/chemistry/molecule/deriv.h

Public Member Functions

Static Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ MolecularHessian()

Member Function Documentation

◆ cartesian_hessian()

◆ desired_accuracy()

◆ desired_accuracy_set_to_default()

◆ energy()

◆ save_data_state()

◆ set_desired_accuracy()

◆ set_energy()