sc::MolecularEnergy Class Reference

The MolecularEnergy abstract class inherits from the Function class. More...

#include <energy.h>

Inheritance diagram for sc::MolecularEnergy:

[legend]Collaboration diagram for sc::MolecularEnergy:

[legend]List of all members.

Public Member Functions
	MolecularEnergy (const MolecularEnergy &)
	MolecularEnergy (const Ref< KeyVal > &)
	The KeyVal constructor.
	MolecularEnergy (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.
void	set_checkpoint ()
	Set up checkpointing.
void	set_checkpoint_file (const char *)
void	set_checkpoint_freq (int freq)
bool	if_to_checkpoint () const
	Check if need to checkpoint.
const char *	checkpoint_file () const
int	checkpoint_freq () const
MolecularEnergy &	operator= (const MolecularEnergy &)
virtual double	energy ()
	A wrapper around value();.
virtual Ref< Molecule >	molecule () const
virtual RefSCDimension	moldim () const
void	guess_hessian (RefSymmSCMatrix &)
	Compute a quick, approximate hessian.
RefSymmSCMatrix	inverse_hessian (RefSymmSCMatrix &)
RefSymmSCMatrix	hessian ()
	If a molecule hessian object is given, it will be used to provide a hessian.
int	hessian_implemented () const
void	set_x (const RefSCVector &)
	Set and retrieve the coordinate values.
RefSCVector	get_cartesian_x ()
	Return the cartesian coordinates.
RefSCVector	get_cartesian_gradient ()
	Return the cartesian gradient.
RefSymmSCMatrix	get_cartesian_hessian ()
	Return the cartesian hessian.
Ref< MolecularCoor >	molecularcoor ()
virtual void	symmetry_changed ()
	Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
Ref< NonlinearTransform >	change_coordinates ()
	An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system.
void	print_natom_3 (const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const
	Nicely print n x 3 data that are stored in a vector.
void	print_natom_3 (double **, const char *t=0, std::ostream &o=ExEnv::out0()) const
void	print_natom_3 (double *, const char *t=0, std::ostream &o=ExEnv::out0()) const
virtual void	print (std::ostream &=ExEnv::out0()) const
	Print information about the object.
Protected Member Functions
void	failure (const char *)
virtual void	set_energy (double)
	This is just a wrapper around set_value().
virtual void	set_gradient (RefSCVector &)
	These are passed gradients and hessian in cartesian coordinates.
virtual void	set_hessian (RefSymmSCMatrix &)
void	x_to_molecule ()
void	molecule_to_x ()
Protected Attributes
Ref< PointGroup >	initial_pg_
int	print_molecule_when_changed_

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Detailed Description

The MolecularEnergy abstract class inherits from the Function class.

It computes the energy of the molecule as a function of the geometry. The coordinate system used can be either internal or cartesian.

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Constructor & Destructor Documentation

sc::MolecularEnergy::MolecularEnergy (  const Ref< KeyVal > &   )

The KeyVal constructor. molecule A Molecule object. There is no default. coor A MolecularCoor object that describes the coordinates. If this is not given cartesian coordinates will be used. For convenience, two keywords needed by the MolecularCoor object are automatically provided: natom3 and matrixkit. value_accuracy Sets the accuracy to which values are computed. The default is 1.0e-6 atomic units. gradient_accuracy Sets the accuracy to which gradients are computed. The default is 1.0e-6 atomic units. hessian_accuracy Sets the accuracy to which hessians are computed. The default is 1.0e-4 atomic units. print_molecule_when_changed If true, then whenever the molecule's coordinates are updated they will be printed. The default is true. checkpoint If true, then this object will be checkpointed during its evaluation. Not all implementations of MolecularEnergy support checkpointing. The default is false. checkpoint_file Specifies the name of the file into which this object will be checkpointed. Default is "<inpubasename>.ckpt", where "<inputbasename>" is the name of the input file without ".in". checkpoint_freq Specifies how often this object to be checkpointed. Only matters for objects which are computed iteratively. Default is 1.

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Member Function Documentation

Ref<NonlinearTransform> sc::MolecularEnergy::change_coordinates (   )  [virtual]

An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. A return value of 0 means the coordinates were not changed. Otherwise, a transform object to the new coordinate system is return. The function object applies the transform to any objects it contains. This will obsolete the function data. Reimplemented from sc::Function.

void sc::MolecularEnergy::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::Function. Reimplemented in sc::CLKS, sc::HSOSKS, sc::UKS, sc::MBPT2, sc::MBPT2_R12, sc::PsiWavefunction, sc::PsiSCF, sc::PsiCCSD, sc::PsiCCSD_T, sc::CLHF, sc::CLSCF, sc::HSOSHF, sc::HSOSSCF, sc::SCF, sc::UHF, sc::UnrestrictedSCF, sc::OneBodyWavefunction, and sc::Wavefunction.

virtual void sc::MolecularEnergy::set_gradient (  RefSCVector &   )  [protected, virtual]

These are passed gradients and hessian in cartesian coordinates. The gradient and hessian in internal coordinates are computed. Reimplemented from sc::Function.

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

• energy.h

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